Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105296/Gau-13269.inp" -scrdir="/scratch/8105296/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 13274. 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-ss-avtz-16ooh-p01.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.6033 1.21229 2.17073 6 -1.27059 0.44462 1.76619 1 -1.07049 -0.49913 2.28357 1 -2.30439 0.7386 1.97293 6 -1.04452 0.3239 0.26873 1 -1.39361 1.21211 -0.26249 6 0.40508 0.02593 -0.17419 1 0.39524 -0.12369 -1.26191 6 1.06377 -1.17085 0.51807 1 0.34347 -1.99822 0.5008 1 1.23982 -0.92506 1.57267 6 2.37597 -1.6072 -0.14499 1 3.11923 -0.80325 -0.12506 1 2.21335 -1.89589 -1.19089 1 2.80216 -2.47193 0.37615 8 -1.8973 -0.78615 -0.18855 8 -2.11512 -0.74495 -1.4948 8 1.23971 1.15198 0.13057 8 0.82961 2.26566 -0.71803 1 1.62507 2.36348 -1.27285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0946 estimate D2E/DX2 ! ! R2 R(2,3) 1.0947 estimate D2E/DX2 ! ! R3 R(2,4) 1.0945 estimate D2E/DX2 ! ! R4 R(2,5) 1.5192 estimate D2E/DX2 ! ! R5 R(5,6) 1.0922 estimate D2E/DX2 ! ! R6 R(5,7) 1.5448 estimate D2E/DX2 ! ! R7 R(5,16) 1.4726 estimate D2E/DX2 ! ! R8 R(7,8) 1.098 estimate D2E/DX2 ! ! R9 R(7,9) 1.5315 estimate D2E/DX2 ! ! R10 R(7,18) 1.4344 estimate D2E/DX2 ! ! R11 R(9,10) 1.0971 estimate D2E/DX2 ! ! R12 R(9,11) 1.0971 estimate D2E/DX2 ! ! R13 R(9,12) 1.5336 estimate D2E/DX2 ! ! R14 R(12,13) 1.0951 estimate D2E/DX2 ! ! R15 R(12,14) 1.0971 estimate D2E/DX2 ! ! R16 R(12,15) 1.0959 estimate D2E/DX2 ! ! R17 R(16,17) 1.3249 estimate D2E/DX2 ! ! R18 R(18,19) 1.459 estimate D2E/DX2 ! ! R19 R(19,20) 0.9748 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5719 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.5186 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.225 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3575 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.7247 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3701 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.5437 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.9499 estimate D2E/DX2 ! ! A9 A(2,5,16) 106.2482 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.5014 estimate D2E/DX2 ! ! A11 A(6,5,16) 106.0743 estimate D2E/DX2 ! ! A12 A(7,5,16) 107.998 estimate D2E/DX2 ! ! A13 A(5,7,8) 107.5728 estimate D2E/DX2 ! ! A14 A(5,7,9) 115.134 estimate D2E/DX2 ! ! A15 A(5,7,18) 109.492 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.1916 estimate D2E/DX2 ! ! A17 A(8,7,18) 108.8238 estimate D2E/DX2 ! ! A18 A(9,7,18) 105.4961 estimate D2E/DX2 ! ! A19 A(7,9,10) 107.4474 estimate D2E/DX2 ! ! A20 A(7,9,11) 109.1756 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.2613 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.8243 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.8999 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.0023 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.3453 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.113 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.589 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.1277 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.8598 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.6591 estimate D2E/DX2 ! ! A31 A(5,16,17) 112.2046 estimate D2E/DX2 ! ! A32 A(7,18,19) 108.187 estimate D2E/DX2 ! ! A33 A(18,19,20) 100.2699 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -68.8671 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 55.9907 estimate D2E/DX2 ! ! D3 D(1,2,5,16) 175.9745 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 170.9976 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -64.1446 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 55.8392 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 50.3614 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 175.2191 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -64.7971 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 174.8942 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 51.6298 estimate D2E/DX2 ! ! D12 D(2,5,7,18) -66.9983 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -58.7011 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 178.0346 estimate D2E/DX2 ! ! D15 D(6,5,7,18) 59.4065 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 55.8629 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -67.4014 estimate D2E/DX2 ! ! D18 D(16,5,7,18) 173.9705 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 160.737 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 41.9191 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -74.2387 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 46.596 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -68.9043 estimate D2E/DX2 ! ! D24 D(5,7,9,12) 168.1609 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -75.2656 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 169.2341 estimate D2E/DX2 ! ! D27 D(8,7,9,12) 46.2993 estimate D2E/DX2 ! ! D28 D(18,7,9,10) 167.43 estimate D2E/DX2 ! ! D29 D(18,7,9,11) 51.9297 estimate D2E/DX2 ! ! D30 D(18,7,9,12) -71.0051 estimate D2E/DX2 ! ! D31 D(5,7,18,19) -67.108 estimate D2E/DX2 ! ! D32 D(8,7,18,19) 50.2167 estimate D2E/DX2 ! ! D33 D(9,7,18,19) 168.4416 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 60.811 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -59.7853 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -179.2851 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -179.0108 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 60.393 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -59.1069 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -61.6657 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 177.738 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 58.2382 estimate D2E/DX2 ! ! D43 D(7,18,19,20) -113.7866 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.603304 1.212293 2.170733 2 6 0 -1.270593 0.444617 1.766191 3 1 0 -1.070488 -0.499125 2.283574 4 1 0 -2.304387 0.738598 1.972928 5 6 0 -1.044518 0.323899 0.268733 6 1 0 -1.393607 1.212112 -0.262485 7 6 0 0.405080 0.025928 -0.174192 8 1 0 0.395243 -0.123688 -1.261909 9 6 0 1.063770 -1.170850 0.518067 10 1 0 0.343474 -1.998221 0.500796 11 1 0 1.239816 -0.925063 1.572673 12 6 0 2.375974 -1.607202 -0.144994 13 1 0 3.119226 -0.803249 -0.125064 14 1 0 2.213353 -1.895890 -1.190891 15 1 0 2.802162 -2.471928 0.376147 16 8 0 -1.897299 -0.786151 -0.188550 17 8 0 -2.115122 -0.744951 -1.494795 18 8 0 1.239705 1.151978 0.130565 19 8 0 0.829613 2.265664 -0.718030 20 1 0 1.625069 2.363484 -1.272847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094648 0.000000 3 H 1.777624 1.094704 0.000000 4 H 1.776850 1.094484 1.775096 0.000000 5 C 2.145115 1.519231 2.176609 2.159520 0.000000 6 H 2.558345 2.172489 3.084664 2.459839 1.092235 7 C 2.814778 2.597743 2.914377 3.529764 1.544767 8 H 3.816408 3.502481 3.854837 4.300664 2.148514 9 C 3.345118 3.101096 2.850138 4.136072 2.596405 10 H 3.740652 3.189654 2.724862 4.082710 2.715256 11 H 2.884971 2.866291 2.454447 3.935651 2.911760 12 C 4.710440 4.600004 4.359344 5.647491 3.949694 13 H 4.815633 4.940094 4.842286 6.016182 4.331547 14 H 5.375395 5.134217 4.980610 6.112303 4.203771 15 H 5.328341 5.198634 4.746330 6.239714 4.756588 16 O 3.351778 2.393442 2.622479 2.676297 1.472601 17 O 4.421820 3.572440 3.927819 3.776485 2.323503 18 O 2.750019 3.078511 3.563507 4.015691 2.433615 19 O 3.392314 3.728060 4.501563 4.403992 2.873416 20 H 4.260180 4.615481 5.301763 5.349386 3.696359 6 7 8 9 10 6 H 0.000000 7 C 2.156410 0.000000 8 H 2.446057 1.098003 0.000000 9 C 3.510907 1.531461 2.170666 0.000000 10 H 3.729113 2.134615 2.573652 1.097118 0.000000 11 H 3.856195 2.157013 3.064370 1.097086 1.761822 12 C 4.708723 2.559764 2.715071 1.533601 2.168178 13 H 4.944313 2.838404 3.028911 2.184868 3.086172 14 H 4.850956 2.827881 2.539935 2.183520 2.523633 15 H 5.620007 3.505447 3.740417 2.175994 2.507007 16 O 2.062093 2.441440 2.616621 3.068425 2.639200 17 O 2.422657 2.947824 2.596562 3.786602 3.405549 18 O 2.663163 1.434386 2.068677 2.361491 3.296067 19 O 2.502039 2.343588 2.488671 3.659562 4.461231 20 H 3.385099 2.856499 2.774638 4.001743 4.879833 11 12 13 14 15 11 H 0.000000 12 C 2.169458 0.000000 13 H 2.535613 1.095062 0.000000 14 H 3.086675 1.097127 1.774953 0.000000 15 H 2.503076 1.095890 1.770941 1.770346 0.000000 16 O 3.600374 4.351653 5.016956 4.374205 5.024506 17 O 4.549441 4.768163 5.410911 4.489177 5.537378 18 O 2.528591 2.996684 2.724125 3.461753 3.954020 19 O 3.949218 4.209358 3.874553 4.410994 5.247185 20 H 4.365770 4.195505 3.684849 4.300589 5.242703 16 17 18 19 20 16 O 0.000000 17 O 1.324923 0.000000 18 O 3.701212 4.182702 0.000000 19 O 4.126739 4.282363 1.458967 0.000000 20 H 4.847987 4.868332 1.893625 0.974752 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.603304 1.212293 2.170733 2 6 0 -1.270593 0.444617 1.766191 3 1 0 -1.070488 -0.499125 2.283574 4 1 0 -2.304387 0.738598 1.972928 5 6 0 -1.044518 0.323899 0.268733 6 1 0 -1.393607 1.212112 -0.262485 7 6 0 0.405080 0.025928 -0.174192 8 1 0 0.395243 -0.123688 -1.261909 9 6 0 1.063770 -1.170850 0.518067 10 1 0 0.343474 -1.998221 0.500796 11 1 0 1.239816 -0.925063 1.572673 12 6 0 2.375974 -1.607202 -0.144994 13 1 0 3.119226 -0.803249 -0.125064 14 1 0 2.213353 -1.895890 -1.190891 15 1 0 2.802162 -2.471928 0.376147 16 8 0 -1.897299 -0.786151 -0.188550 17 8 0 -2.115122 -0.744951 -1.494795 18 8 0 1.239705 1.151978 0.130565 19 8 0 0.829613 2.265664 -0.718030 20 1 0 1.625069 2.363484 -1.272847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6636521 1.1850469 0.9823067 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 499.9552634822 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 = 499.9432506079 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-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) = -497.861751711 A.U. after 19 cycles NFock= 19 Conv=0.67D-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 -- -19.37266 -19.32799 -19.32534 -19.32304 -10.35903 Alpha occ. eigenvalues -- -10.35789 -10.30120 -10.29333 -10.28489 -1.29191 Alpha occ. eigenvalues -- -1.23299 -1.03622 -0.98845 -0.88686 -0.85197 Alpha occ. eigenvalues -- -0.79037 -0.73219 -0.67712 -0.63513 -0.62189 Alpha occ. eigenvalues -- -0.60383 -0.58504 -0.55839 -0.54506 -0.53550 Alpha occ. eigenvalues -- -0.52534 -0.49587 -0.49031 -0.47285 -0.46619 Alpha occ. eigenvalues -- -0.45060 -0.43956 -0.42065 -0.41041 -0.38340 Alpha occ. eigenvalues -- -0.37150 -0.35436 Alpha virt. eigenvalues -- 0.02827 0.03319 0.03588 0.04492 0.05228 Alpha virt. eigenvalues -- 0.05380 0.05994 0.06206 0.06724 0.07745 Alpha virt. eigenvalues -- 0.08275 0.08706 0.10007 0.10612 0.11074 Alpha virt. eigenvalues -- 0.11670 0.12065 0.12244 0.12686 0.13034 Alpha virt. eigenvalues -- 0.13530 0.13809 0.14102 0.14752 0.15248 Alpha virt. eigenvalues -- 0.15371 0.15828 0.16285 0.16801 0.18106 Alpha virt. eigenvalues -- 0.18298 0.19428 0.19496 0.19787 0.20243 Alpha virt. eigenvalues -- 0.21073 0.21415 0.22038 0.22655 0.23159 Alpha virt. eigenvalues -- 0.23697 0.23924 0.24459 0.24954 0.25248 Alpha virt. eigenvalues -- 0.25403 0.26512 0.27000 0.27578 0.27919 Alpha virt. eigenvalues -- 0.28145 0.28742 0.29394 0.30086 0.30534 Alpha virt. eigenvalues -- 0.31079 0.31183 0.31906 0.32283 0.33143 Alpha virt. eigenvalues -- 0.33414 0.34330 0.34656 0.35280 0.35557 Alpha virt. eigenvalues -- 0.36109 0.36183 0.36563 0.37510 0.37953 Alpha virt. eigenvalues -- 0.38441 0.38581 0.39510 0.39713 0.40083 Alpha virt. eigenvalues -- 0.40359 0.41126 0.41604 0.41777 0.42396 Alpha virt. eigenvalues -- 0.42494 0.42596 0.43135 0.44161 0.44866 Alpha virt. eigenvalues -- 0.45054 0.45594 0.45743 0.46695 0.47081 Alpha virt. eigenvalues -- 0.47368 0.47863 0.48564 0.49602 0.50422 Alpha virt. eigenvalues -- 0.50780 0.51137 0.51677 0.51973 0.52554 Alpha virt. eigenvalues -- 0.53444 0.54339 0.54563 0.54988 0.55583 Alpha virt. eigenvalues -- 0.56117 0.56522 0.56810 0.57563 0.58064 Alpha virt. eigenvalues -- 0.58279 0.59153 0.59790 0.60784 0.61150 Alpha virt. eigenvalues -- 0.61364 0.61848 0.63330 0.64688 0.65343 Alpha virt. eigenvalues -- 0.65929 0.66399 0.67445 0.68533 0.69595 Alpha virt. eigenvalues -- 0.69788 0.70823 0.71399 0.72558 0.72828 Alpha virt. eigenvalues -- 0.73896 0.75242 0.75542 0.76060 0.77224 Alpha virt. eigenvalues -- 0.77414 0.78226 0.78686 0.79547 0.80218 Alpha virt. eigenvalues -- 0.80283 0.80473 0.81149 0.82162 0.82778 Alpha virt. eigenvalues -- 0.83167 0.83609 0.84338 0.84765 0.85627 Alpha virt. eigenvalues -- 0.86069 0.86707 0.87783 0.87835 0.88410 Alpha virt. eigenvalues -- 0.88961 0.89365 0.90124 0.91213 0.91521 Alpha virt. eigenvalues -- 0.92210 0.93350 0.93516 0.93903 0.94271 Alpha virt. eigenvalues -- 0.95141 0.95515 0.96301 0.97208 0.97390 Alpha virt. eigenvalues -- 0.97815 0.99163 1.00066 1.00524 1.01608 Alpha virt. eigenvalues -- 1.01801 1.02156 1.02622 1.02870 1.03183 Alpha virt. eigenvalues -- 1.04635 1.05407 1.05589 1.06501 1.07478 Alpha virt. eigenvalues -- 1.08005 1.09017 1.09564 1.10729 1.10935 Alpha virt. eigenvalues -- 1.11401 1.12036 1.12468 1.13399 1.13979 Alpha virt. eigenvalues -- 1.15126 1.15797 1.16721 1.17407 1.17841 Alpha virt. eigenvalues -- 1.18599 1.19076 1.19379 1.20498 1.21812 Alpha virt. eigenvalues -- 1.22267 1.22723 1.24042 1.25024 1.25863 Alpha virt. eigenvalues -- 1.25974 1.26672 1.27284 1.28267 1.28967 Alpha virt. eigenvalues -- 1.29771 1.30487 1.31861 1.32704 1.32936 Alpha virt. eigenvalues -- 1.33872 1.35570 1.35853 1.37004 1.37778 Alpha virt. eigenvalues -- 1.38252 1.39794 1.40343 1.41198 1.42867 Alpha virt. eigenvalues -- 1.43692 1.44737 1.45109 1.45646 1.46382 Alpha virt. eigenvalues -- 1.47020 1.47939 1.48966 1.49867 1.50499 Alpha virt. eigenvalues -- 1.51012 1.51751 1.52432 1.53256 1.53527 Alpha virt. eigenvalues -- 1.54398 1.54519 1.54824 1.55774 1.56607 Alpha virt. eigenvalues -- 1.57748 1.58525 1.58898 1.60284 1.60849 Alpha virt. eigenvalues -- 1.61341 1.62065 1.62671 1.63492 1.64310 Alpha virt. eigenvalues -- 1.64448 1.65472 1.66003 1.66776 1.67257 Alpha virt. eigenvalues -- 1.67981 1.69511 1.70265 1.71926 1.72296 Alpha virt. eigenvalues -- 1.72999 1.73585 1.73957 1.75137 1.75396 Alpha virt. eigenvalues -- 1.77482 1.77615 1.78956 1.79515 1.79914 Alpha virt. eigenvalues -- 1.81910 1.82507 1.83319 1.84026 1.85830 Alpha virt. eigenvalues -- 1.86493 1.86694 1.87658 1.89121 1.89902 Alpha virt. eigenvalues -- 1.90940 1.91953 1.92600 1.94248 1.94575 Alpha virt. eigenvalues -- 1.94725 1.96077 1.96389 1.96990 1.98523 Alpha virt. eigenvalues -- 1.99315 2.00084 2.02185 2.02970 2.04837 Alpha virt. eigenvalues -- 2.06233 2.06425 2.07548 2.09355 2.09873 Alpha virt. eigenvalues -- 2.10478 2.11515 2.12607 2.13447 2.14054 Alpha virt. eigenvalues -- 2.14742 2.15982 2.16162 2.17019 2.18222 Alpha virt. eigenvalues -- 2.19157 2.19514 2.21304 2.22330 2.23258 Alpha virt. eigenvalues -- 2.24841 2.24996 2.26368 2.27590 2.28972 Alpha virt. eigenvalues -- 2.29774 2.30699 2.31835 2.33239 2.34463 Alpha virt. eigenvalues -- 2.35396 2.37271 2.38615 2.39467 2.40036 Alpha virt. eigenvalues -- 2.41569 2.43229 2.44394 2.46188 2.46702 Alpha virt. eigenvalues -- 2.48282 2.50043 2.50927 2.53447 2.54760 Alpha virt. eigenvalues -- 2.56616 2.57782 2.58993 2.60499 2.61949 Alpha virt. eigenvalues -- 2.62915 2.64490 2.67160 2.70329 2.70723 Alpha virt. eigenvalues -- 2.74133 2.74736 2.77142 2.78300 2.80943 Alpha virt. eigenvalues -- 2.82982 2.83777 2.85314 2.86549 2.87847 Alpha virt. eigenvalues -- 2.91035 2.92503 2.94066 2.94589 2.97686 Alpha virt. eigenvalues -- 3.01174 3.03451 3.05211 3.07479 3.07846 Alpha virt. eigenvalues -- 3.10530 3.13225 3.13907 3.16096 3.18159 Alpha virt. eigenvalues -- 3.20871 3.21458 3.22882 3.24180 3.26252 Alpha virt. eigenvalues -- 3.29256 3.32323 3.33907 3.35146 3.35324 Alpha virt. eigenvalues -- 3.35798 3.38700 3.40104 3.40857 3.43027 Alpha virt. eigenvalues -- 3.43399 3.45009 3.45389 3.45486 3.47890 Alpha virt. eigenvalues -- 3.49335 3.50109 3.51668 3.52513 3.53529 Alpha virt. eigenvalues -- 3.55644 3.57360 3.57427 3.58882 3.60666 Alpha virt. eigenvalues -- 3.62795 3.63441 3.64737 3.65832 3.67598 Alpha virt. eigenvalues -- 3.68383 3.69377 3.71382 3.71797 3.72572 Alpha virt. eigenvalues -- 3.74214 3.75154 3.75385 3.76631 3.78532 Alpha virt. eigenvalues -- 3.78965 3.81011 3.81574 3.82733 3.85555 Alpha virt. eigenvalues -- 3.86362 3.86798 3.88616 3.89855 3.92711 Alpha virt. eigenvalues -- 3.93791 3.96916 3.98293 3.99174 4.00043 Alpha virt. eigenvalues -- 4.00937 4.02355 4.03354 4.03898 4.05048 Alpha virt. eigenvalues -- 4.06457 4.07486 4.08754 4.09628 4.11413 Alpha virt. eigenvalues -- 4.12254 4.14785 4.15406 4.16003 4.17338 Alpha virt. eigenvalues -- 4.19429 4.20361 4.22731 4.23469 4.25195 Alpha virt. eigenvalues -- 4.27728 4.28470 4.30781 4.33103 4.33904 Alpha virt. eigenvalues -- 4.35197 4.38249 4.39730 4.40227 4.40964 Alpha virt. eigenvalues -- 4.41911 4.43601 4.45567 4.46492 4.47370 Alpha virt. eigenvalues -- 4.49819 4.51019 4.51796 4.54344 4.55618 Alpha virt. eigenvalues -- 4.56799 4.58165 4.58907 4.60021 4.60685 Alpha virt. eigenvalues -- 4.61168 4.63752 4.65729 4.67246 4.67359 Alpha virt. eigenvalues -- 4.68443 4.71835 4.75289 4.75739 4.77819 Alpha virt. eigenvalues -- 4.78447 4.79524 4.82435 4.86839 4.87546 Alpha virt. eigenvalues -- 4.89946 4.90694 4.93016 4.94723 4.96056 Alpha virt. eigenvalues -- 4.96597 4.97517 4.99218 5.01324 5.02264 Alpha virt. eigenvalues -- 5.03021 5.06578 5.07345 5.08290 5.10025 Alpha virt. eigenvalues -- 5.11198 5.13281 5.13871 5.16213 5.18342 Alpha virt. eigenvalues -- 5.18592 5.20668 5.23171 5.23524 5.24939 Alpha virt. eigenvalues -- 5.26048 5.27754 5.29758 5.33652 5.35298 Alpha virt. eigenvalues -- 5.37839 5.39454 5.40054 5.43428 5.44649 Alpha virt. eigenvalues -- 5.47298 5.50912 5.53586 5.54875 5.57410 Alpha virt. eigenvalues -- 5.60749 5.62415 5.65243 5.66197 5.70069 Alpha virt. eigenvalues -- 5.74168 5.75732 5.80133 5.83658 5.84694 Alpha virt. eigenvalues -- 5.88232 5.91181 5.93615 5.94701 5.97054 Alpha virt. eigenvalues -- 5.97241 5.99570 6.01735 6.06237 6.08941 Alpha virt. eigenvalues -- 6.13919 6.20121 6.22940 6.24807 6.26334 Alpha virt. eigenvalues -- 6.27889 6.31143 6.35215 6.40941 6.44324 Alpha virt. eigenvalues -- 6.46916 6.48088 6.50033 6.51449 6.52414 Alpha virt. eigenvalues -- 6.54027 6.56707 6.59748 6.61578 6.64178 Alpha virt. eigenvalues -- 6.65789 6.68463 6.69373 6.71894 6.74215 Alpha virt. eigenvalues -- 6.77705 6.78118 6.80156 6.85791 6.86487 Alpha virt. eigenvalues -- 6.89464 6.93586 6.95747 6.97226 6.99681 Alpha virt. eigenvalues -- 7.02349 7.06726 7.09773 7.10855 7.15885 Alpha virt. eigenvalues -- 7.19756 7.20277 7.22829 7.26203 7.30056 Alpha virt. eigenvalues -- 7.35367 7.43234 7.47078 7.54547 7.66684 Alpha virt. eigenvalues -- 7.79623 7.80816 7.92125 8.13937 8.29797 Alpha virt. eigenvalues -- 8.31922 13.32201 14.84069 15.03803 15.57684 Alpha virt. eigenvalues -- 17.19676 17.44533 17.76243 18.06317 18.64844 Beta occ. eigenvalues -- -19.36400 -19.32791 -19.32304 -19.30834 -10.35936 Beta occ. eigenvalues -- -10.35760 -10.30120 -10.29331 -10.28488 -1.26352 Beta occ. eigenvalues -- -1.23279 -1.03531 -0.96019 -0.88371 -0.83975 Beta occ. eigenvalues -- -0.78942 -0.73017 -0.67407 -0.63005 -0.61108 Beta occ. eigenvalues -- -0.59226 -0.57190 -0.55055 -0.53987 -0.52489 Beta occ. eigenvalues -- -0.49906 -0.48971 -0.48011 -0.47069 -0.46492 Beta occ. eigenvalues -- -0.44931 -0.43636 -0.41902 -0.40089 -0.37120 Beta occ. eigenvalues -- -0.34955 Beta virt. eigenvalues -- -0.03655 0.02834 0.03322 0.03604 0.04522 Beta virt. eigenvalues -- 0.05226 0.05441 0.06011 0.06239 0.06725 Beta virt. eigenvalues -- 0.07782 0.08277 0.08725 0.10039 0.10635 Beta virt. eigenvalues -- 0.11127 0.11681 0.12104 0.12299 0.12860 Beta virt. eigenvalues -- 0.13067 0.13577 0.14059 0.14207 0.14790 Beta virt. eigenvalues -- 0.15320 0.15433 0.15861 0.16311 0.16818 Beta virt. eigenvalues -- 0.18181 0.18491 0.19443 0.19532 0.19894 Beta virt. eigenvalues -- 0.20420 0.21378 0.21686 0.22170 0.22776 Beta virt. eigenvalues -- 0.23377 0.23731 0.24032 0.24644 0.25036 Beta virt. eigenvalues -- 0.25327 0.25497 0.26599 0.27145 0.27615 Beta virt. eigenvalues -- 0.27984 0.28310 0.28915 0.29448 0.30131 Beta virt. eigenvalues -- 0.30641 0.31224 0.31261 0.31948 0.32291 Beta virt. eigenvalues -- 0.33159 0.33478 0.34402 0.34687 0.35322 Beta virt. eigenvalues -- 0.35586 0.36116 0.36202 0.36594 0.37531 Beta virt. eigenvalues -- 0.37964 0.38471 0.38590 0.39545 0.39734 Beta virt. eigenvalues -- 0.40127 0.40411 0.41180 0.41629 0.41794 Beta virt. eigenvalues -- 0.42407 0.42535 0.42675 0.43143 0.44169 Beta virt. eigenvalues -- 0.44910 0.45073 0.45609 0.45779 0.46776 Beta virt. eigenvalues -- 0.47089 0.47428 0.47883 0.48589 0.49619 Beta virt. eigenvalues -- 0.50464 0.50808 0.51159 0.51710 0.52010 Beta virt. eigenvalues -- 0.52562 0.53489 0.54376 0.54575 0.55006 Beta virt. eigenvalues -- 0.55595 0.56169 0.56548 0.56853 0.57652 Beta virt. eigenvalues -- 0.58079 0.58306 0.59200 0.59863 0.60819 Beta virt. eigenvalues -- 0.61174 0.61422 0.61884 0.63402 0.64718 Beta virt. eigenvalues -- 0.65373 0.65987 0.66448 0.67515 0.68580 Beta virt. eigenvalues -- 0.69722 0.69825 0.70871 0.71485 0.72599 Beta virt. eigenvalues -- 0.72929 0.73954 0.75314 0.75597 0.76101 Beta virt. eigenvalues -- 0.77347 0.77534 0.78407 0.78866 0.79607 Beta virt. eigenvalues -- 0.80286 0.80430 0.80628 0.81215 0.82188 Beta virt. eigenvalues -- 0.82971 0.83544 0.83754 0.84395 0.84862 Beta virt. eigenvalues -- 0.85686 0.86126 0.86790 0.87894 0.87956 Beta virt. eigenvalues -- 0.88496 0.88977 0.89454 0.90189 0.91294 Beta virt. eigenvalues -- 0.91551 0.92230 0.93386 0.93599 0.93941 Beta virt. eigenvalues -- 0.94332 0.95199 0.95554 0.96354 0.97245 Beta virt. eigenvalues -- 0.97535 0.98020 0.99200 1.00218 1.00596 Beta virt. eigenvalues -- 1.01702 1.01838 1.02177 1.02650 1.03001 Beta virt. eigenvalues -- 1.03243 1.04662 1.05490 1.05732 1.06644 Beta virt. eigenvalues -- 1.07520 1.08062 1.09109 1.09590 1.10746 Beta virt. eigenvalues -- 1.11030 1.11510 1.12094 1.12537 1.13417 Beta virt. eigenvalues -- 1.13990 1.15173 1.16049 1.16770 1.17455 Beta virt. eigenvalues -- 1.17862 1.18677 1.19114 1.19420 1.20549 Beta virt. eigenvalues -- 1.21885 1.22354 1.22836 1.24071 1.25204 Beta virt. eigenvalues -- 1.25967 1.26004 1.26697 1.27323 1.28284 Beta virt. eigenvalues -- 1.28996 1.29825 1.30551 1.31977 1.32729 Beta virt. eigenvalues -- 1.32981 1.33969 1.35695 1.35876 1.37099 Beta virt. eigenvalues -- 1.37846 1.38302 1.39847 1.40452 1.41221 Beta virt. eigenvalues -- 1.43060 1.43726 1.44793 1.45170 1.45750 Beta virt. eigenvalues -- 1.46520 1.47082 1.48135 1.48998 1.49933 Beta virt. eigenvalues -- 1.50546 1.51072 1.51816 1.52446 1.53426 Beta virt. eigenvalues -- 1.53569 1.54455 1.54585 1.54921 1.55833 Beta virt. eigenvalues -- 1.56639 1.57783 1.58580 1.58947 1.60413 Beta virt. eigenvalues -- 1.60925 1.61379 1.62167 1.62772 1.63566 Beta virt. eigenvalues -- 1.64348 1.64488 1.65502 1.66200 1.66822 Beta virt. eigenvalues -- 1.67276 1.68027 1.69625 1.70329 1.71984 Beta virt. eigenvalues -- 1.72369 1.73110 1.73661 1.74095 1.75195 Beta virt. eigenvalues -- 1.75437 1.77555 1.77680 1.78986 1.79584 Beta virt. eigenvalues -- 1.80038 1.81995 1.82550 1.83369 1.84049 Beta virt. eigenvalues -- 1.85887 1.86572 1.86748 1.87720 1.89222 Beta virt. eigenvalues -- 1.89987 1.90994 1.92165 1.92688 1.94381 Beta virt. eigenvalues -- 1.94645 1.94779 1.96189 1.96669 1.97138 Beta virt. eigenvalues -- 1.98615 1.99451 2.00169 2.02459 2.03245 Beta virt. eigenvalues -- 2.04953 2.06450 2.06520 2.08131 2.10014 Beta virt. eigenvalues -- 2.10548 2.10690 2.11590 2.13132 2.13732 Beta virt. eigenvalues -- 2.14397 2.15154 2.16415 2.16459 2.17635 Beta virt. eigenvalues -- 2.18395 2.19383 2.20097 2.21706 2.22625 Beta virt. eigenvalues -- 2.23398 2.25044 2.25376 2.26493 2.27894 Beta virt. eigenvalues -- 2.29236 2.30058 2.31196 2.32044 2.33358 Beta virt. eigenvalues -- 2.34529 2.35616 2.37482 2.38817 2.39795 Beta virt. eigenvalues -- 2.40141 2.41684 2.43678 2.44571 2.46433 Beta virt. eigenvalues -- 2.47186 2.48545 2.50393 2.51107 2.53766 Beta virt. eigenvalues -- 2.54983 2.56845 2.58038 2.59199 2.60732 Beta virt. eigenvalues -- 2.62225 2.63276 2.64687 2.67282 2.70466 Beta virt. eigenvalues -- 2.70929 2.74480 2.74840 2.77415 2.78425 Beta virt. eigenvalues -- 2.81172 2.83240 2.84068 2.85593 2.86808 Beta virt. eigenvalues -- 2.87983 2.91252 2.92704 2.94308 2.94723 Beta virt. eigenvalues -- 2.97884 3.01533 3.03795 3.05313 3.07691 Beta virt. eigenvalues -- 3.08234 3.10641 3.13339 3.14426 3.16148 Beta virt. eigenvalues -- 3.18288 3.20979 3.21535 3.23734 3.24258 Beta virt. eigenvalues -- 3.26316 3.29527 3.33038 3.34204 3.35222 Beta virt. eigenvalues -- 3.35564 3.35986 3.38869 3.40144 3.41024 Beta virt. eigenvalues -- 3.43060 3.43479 3.45059 3.45501 3.45545 Beta virt. eigenvalues -- 3.47957 3.49411 3.50246 3.51709 3.52593 Beta virt. eigenvalues -- 3.53582 3.55702 3.57389 3.57455 3.58908 Beta virt. eigenvalues -- 3.60743 3.62821 3.63537 3.64764 3.65847 Beta virt. eigenvalues -- 3.67641 3.68514 3.69434 3.71432 3.71864 Beta virt. eigenvalues -- 3.72625 3.74265 3.75170 3.75442 3.76684 Beta virt. eigenvalues -- 3.78590 3.79001 3.81061 3.81599 3.82787 Beta virt. eigenvalues -- 3.85625 3.86420 3.86842 3.88687 3.89937 Beta virt. eigenvalues -- 3.92778 3.93827 3.96943 3.98405 3.99531 Beta virt. eigenvalues -- 4.00120 4.01004 4.02504 4.03481 4.03965 Beta virt. eigenvalues -- 4.05148 4.06568 4.07533 4.08828 4.09716 Beta virt. eigenvalues -- 4.11503 4.12286 4.14811 4.15490 4.16222 Beta virt. eigenvalues -- 4.17418 4.19545 4.20424 4.22796 4.23640 Beta virt. eigenvalues -- 4.25433 4.27851 4.28529 4.30897 4.33829 Beta virt. eigenvalues -- 4.34746 4.35702 4.38423 4.39860 4.40489 Beta virt. eigenvalues -- 4.41157 4.42000 4.43667 4.45892 4.47034 Beta virt. eigenvalues -- 4.47488 4.49914 4.51206 4.51889 4.54409 Beta virt. eigenvalues -- 4.56155 4.57020 4.58812 4.59490 4.60043 Beta virt. eigenvalues -- 4.60732 4.61313 4.64157 4.65816 4.67460 Beta virt. eigenvalues -- 4.67681 4.68686 4.71862 4.75645 4.76044 Beta virt. eigenvalues -- 4.77865 4.78899 4.79965 4.82815 4.86878 Beta virt. eigenvalues -- 4.87675 4.90044 4.90828 4.93103 4.94872 Beta virt. eigenvalues -- 4.96124 4.96669 4.97614 4.99288 5.01411 Beta virt. eigenvalues -- 5.02340 5.03067 5.06627 5.07418 5.08349 Beta virt. eigenvalues -- 5.10075 5.11264 5.13386 5.13935 5.16260 Beta virt. eigenvalues -- 5.18363 5.18616 5.20769 5.23198 5.23594 Beta virt. eigenvalues -- 5.24993 5.26141 5.27791 5.29826 5.33699 Beta virt. eigenvalues -- 5.35338 5.37886 5.39480 5.40094 5.43445 Beta virt. eigenvalues -- 5.44690 5.47368 5.50951 5.53658 5.54894 Beta virt. eigenvalues -- 5.57481 5.60865 5.62639 5.65302 5.66231 Beta virt. eigenvalues -- 5.70305 5.74310 5.75768 5.80638 5.84386 Beta virt. eigenvalues -- 5.84812 5.88615 5.91255 5.94187 5.94984 Beta virt. eigenvalues -- 5.97095 5.98188 6.00362 6.02173 6.06879 Beta virt. eigenvalues -- 6.08999 6.14136 6.22465 6.24972 6.25709 Beta virt. eigenvalues -- 6.28827 6.30436 6.31898 6.35545 6.41936 Beta virt. eigenvalues -- 6.44612 6.48251 6.48709 6.50838 6.52113 Beta virt. eigenvalues -- 6.53409 6.54705 6.56840 6.61085 6.62264 Beta virt. eigenvalues -- 6.65869 6.66395 6.68648 6.70916 6.72596 Beta virt. eigenvalues -- 6.74653 6.79942 6.82878 6.83146 6.86086 Beta virt. eigenvalues -- 6.86871 6.90658 6.93675 6.96405 6.99810 Beta virt. eigenvalues -- 7.00991 7.04239 7.07178 7.10065 7.14595 Beta virt. eigenvalues -- 7.17333 7.20392 7.21388 7.22986 7.28686 Beta virt. eigenvalues -- 7.30420 7.36928 7.44557 7.48567 7.54642 Beta virt. eigenvalues -- 7.66729 7.80174 7.81350 7.93282 8.13952 Beta virt. eigenvalues -- 8.30779 8.31932 13.35119 14.84248 15.04896 Beta virt. eigenvalues -- 15.57792 17.19677 17.44517 17.76283 18.06320 Beta virt. eigenvalues -- 18.64851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.332709 0.356333 -0.009991 0.006472 -0.000460 -0.000010 2 C 0.356333 6.196908 0.348643 0.476539 -0.217448 -0.166262 3 H -0.009991 0.348643 0.423950 -0.024109 0.016494 -0.010803 4 H 0.006472 0.476539 -0.024109 0.458504 -0.068123 -0.031014 5 C -0.000460 -0.217448 0.016494 -0.068123 5.862396 0.387844 6 H -0.000010 -0.166262 -0.010803 -0.031014 0.387844 0.658359 7 C -0.019611 0.031877 -0.044400 -0.000726 -0.282964 -0.101610 8 H -0.002728 0.035696 0.004855 -0.003353 -0.024629 -0.026433 9 C 0.003137 -0.032572 0.005390 0.001339 0.054959 0.019163 10 H 0.000556 -0.001261 0.004416 0.000071 -0.008191 0.004674 11 H -0.007154 -0.021442 -0.008398 -0.001350 0.026084 0.006776 12 C 0.001287 -0.003312 -0.000184 -0.000097 -0.050458 -0.002572 13 H 0.000105 0.000705 0.000065 0.000007 -0.002362 -0.000318 14 H 0.000049 -0.000112 0.000009 0.000233 0.007951 0.000013 15 H 0.000221 -0.000129 -0.000367 -0.000115 -0.004649 -0.000050 16 O -0.000287 0.051891 0.015198 0.015783 -0.050940 -0.129501 17 O -0.000466 -0.003789 -0.003315 -0.003143 -0.092488 -0.005535 18 O 0.013691 -0.011225 0.000031 0.008197 0.024583 -0.007315 19 O 0.007502 0.001085 -0.000817 0.000641 0.025430 -0.021943 20 H -0.000127 -0.000140 0.000147 -0.000323 0.001175 0.001013 7 8 9 10 11 12 1 H -0.019611 -0.002728 0.003137 0.000556 -0.007154 0.001287 2 C 0.031877 0.035696 -0.032572 -0.001261 -0.021442 -0.003312 3 H -0.044400 0.004855 0.005390 0.004416 -0.008398 -0.000184 4 H -0.000726 -0.003353 0.001339 0.000071 -0.001350 -0.000097 5 C -0.282964 -0.024629 0.054959 -0.008191 0.026084 -0.050458 6 H -0.101610 -0.026433 0.019163 0.004674 0.006776 -0.002572 7 C 5.812977 0.271320 -0.140741 0.014566 -0.103288 0.096369 8 H 0.271320 0.625739 -0.084383 0.007722 0.005111 -0.033188 9 C -0.140741 -0.084383 5.915209 0.359905 0.448920 -0.118231 10 H 0.014566 0.007722 0.359905 0.385003 -0.034195 -0.046122 11 H -0.103288 0.005111 0.448920 -0.034195 0.565566 -0.083720 12 C 0.096369 -0.033188 -0.118231 -0.046122 -0.083720 6.093335 13 H -0.003322 0.000823 0.000947 0.006684 -0.017355 0.391701 14 H -0.010603 -0.011080 0.011042 -0.010412 0.000151 0.385957 15 H 0.004073 -0.003106 -0.045517 -0.008983 -0.000249 0.436776 16 O 0.063449 -0.027362 0.013642 -0.019149 -0.003780 0.010278 17 O 0.047453 -0.003669 -0.004872 0.005984 -0.003929 -0.000525 18 O -0.124675 -0.112571 0.078177 0.001656 -0.001520 0.004070 19 O -0.132643 0.023358 -0.004968 -0.001106 -0.002449 -0.003087 20 H 0.007165 0.016030 -0.006604 -0.000234 -0.001328 -0.000839 13 14 15 16 17 18 1 H 0.000105 0.000049 0.000221 -0.000287 -0.000466 0.013691 2 C 0.000705 -0.000112 -0.000129 0.051891 -0.003789 -0.011225 3 H 0.000065 0.000009 -0.000367 0.015198 -0.003315 0.000031 4 H 0.000007 0.000233 -0.000115 0.015783 -0.003143 0.008197 5 C -0.002362 0.007951 -0.004649 -0.050940 -0.092488 0.024583 6 H -0.000318 0.000013 -0.000050 -0.129501 -0.005535 -0.007315 7 C -0.003322 -0.010603 0.004073 0.063449 0.047453 -0.124675 8 H 0.000823 -0.011080 -0.003106 -0.027362 -0.003669 -0.112571 9 C 0.000947 0.011042 -0.045517 0.013642 -0.004872 0.078177 10 H 0.006684 -0.010412 -0.008983 -0.019149 0.005984 0.001656 11 H -0.017355 0.000151 -0.000249 -0.003780 -0.003929 -0.001520 12 C 0.391701 0.385957 0.436776 0.010278 -0.000525 0.004070 13 H 0.358153 0.002287 -0.013706 0.000225 0.000437 -0.004033 14 H 0.002287 0.359553 0.004026 0.001674 -0.000697 -0.005351 15 H -0.013706 0.004026 0.374835 0.000525 -0.000203 0.002623 16 O 0.000225 0.001674 0.000525 8.556950 -0.239293 0.009367 17 O 0.000437 -0.000697 -0.000203 -0.239293 8.676434 0.008655 18 O -0.004033 -0.005351 0.002623 0.009367 0.008655 8.764620 19 O -0.001308 -0.000002 0.000271 0.005510 -0.007014 -0.140376 20 H -0.000474 -0.000468 0.000162 -0.001331 0.000207 0.022370 19 20 1 H 0.007502 -0.000127 2 C 0.001085 -0.000140 3 H -0.000817 0.000147 4 H 0.000641 -0.000323 5 C 0.025430 0.001175 6 H -0.021943 0.001013 7 C -0.132643 0.007165 8 H 0.023358 0.016030 9 C -0.004968 -0.006604 10 H -0.001106 -0.000234 11 H -0.002449 -0.001328 12 C -0.003087 -0.000839 13 H -0.001308 -0.000474 14 H -0.000002 -0.000468 15 H 0.000271 0.000162 16 O 0.005510 -0.001331 17 O -0.007014 0.000207 18 O -0.140376 0.022370 19 O 8.416643 0.174496 20 H 0.174496 0.603522 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000014 -0.002718 0.002783 -0.003222 0.006625 0.001426 2 C -0.002718 0.010730 -0.002947 0.009753 -0.016563 -0.007813 3 H 0.002783 -0.002947 -0.006347 0.000887 0.001116 0.000366 4 H -0.003222 0.009753 0.000887 0.008262 -0.018787 -0.003722 5 C 0.006625 -0.016563 0.001116 -0.018787 -0.007863 0.006232 6 H 0.001426 -0.007813 0.000366 -0.003722 0.006232 0.020567 7 C -0.004917 0.008556 0.004441 0.000941 0.018007 -0.004598 8 H 0.000588 -0.000387 -0.000424 -0.000638 0.004642 0.001010 9 C 0.000034 -0.001134 -0.000204 0.000262 0.001101 0.000995 10 H -0.000510 -0.000167 0.000825 0.000511 -0.001037 -0.000584 11 H 0.001371 0.000942 -0.000498 -0.000711 -0.003493 -0.000030 12 C -0.000157 -0.000911 0.000035 0.000163 0.000885 0.000231 13 H 0.000004 -0.000143 0.000062 -0.000011 -0.001011 -0.000043 14 H 0.000013 0.000245 -0.000055 0.000023 -0.001053 -0.000033 15 H -0.000007 -0.000015 -0.000054 0.000005 0.000788 0.000056 16 O -0.000599 0.008977 -0.001611 0.008937 -0.014766 -0.010577 17 O 0.000127 -0.003918 -0.000018 -0.000708 0.010687 0.000086 18 O -0.000799 -0.000033 0.000397 0.000465 0.000548 -0.000033 19 O -0.000042 -0.000025 0.000014 0.000010 -0.002275 -0.000447 20 H 0.000017 0.000013 -0.000011 0.000001 0.000210 0.000034 7 8 9 10 11 12 1 H -0.004917 0.000588 0.000034 -0.000510 0.001371 -0.000157 2 C 0.008556 -0.000387 -0.001134 -0.000167 0.000942 -0.000911 3 H 0.004441 -0.000424 -0.000204 0.000825 -0.000498 0.000035 4 H 0.000941 -0.000638 0.000262 0.000511 -0.000711 0.000163 5 C 0.018007 0.004642 0.001101 -0.001037 -0.003493 0.000885 6 H -0.004598 0.001010 0.000995 -0.000584 -0.000030 0.000231 7 C 0.021574 -0.021438 -0.007160 0.005420 -0.004135 0.000382 8 H -0.021438 0.020370 0.003706 -0.003628 0.004987 -0.004934 9 C -0.007160 0.003706 0.003922 -0.001955 0.001244 -0.001468 10 H 0.005420 -0.003628 -0.001955 0.005638 -0.008471 0.003506 11 H -0.004135 0.004987 0.001244 -0.008471 0.018099 -0.006169 12 C 0.000382 -0.004934 -0.001468 0.003506 -0.006169 0.006501 13 H 0.002140 -0.001483 -0.002891 0.000832 -0.002729 0.004171 14 H -0.000061 0.001283 0.000255 -0.000907 0.000915 -0.001708 15 H -0.001123 0.000388 0.001583 -0.000794 0.001728 -0.002731 16 O -0.011953 0.006581 0.004042 -0.004507 0.004270 -0.000738 17 O 0.005885 -0.005762 -0.003478 0.002495 -0.000979 0.000396 18 O 0.001552 -0.006827 -0.001018 0.002117 -0.004725 0.003020 19 O 0.002951 -0.000436 -0.000013 -0.000034 -0.000221 0.000149 20 H -0.000518 0.000300 0.000048 0.000012 0.000009 -0.000014 13 14 15 16 17 18 1 H 0.000004 0.000013 -0.000007 -0.000599 0.000127 -0.000799 2 C -0.000143 0.000245 -0.000015 0.008977 -0.003918 -0.000033 3 H 0.000062 -0.000055 -0.000054 -0.001611 -0.000018 0.000397 4 H -0.000011 0.000023 0.000005 0.008937 -0.000708 0.000465 5 C -0.001011 -0.001053 0.000788 -0.014766 0.010687 0.000548 6 H -0.000043 -0.000033 0.000056 -0.010577 0.000086 -0.000033 7 C 0.002140 -0.000061 -0.001123 -0.011953 0.005885 0.001552 8 H -0.001483 0.001283 0.000388 0.006581 -0.005762 -0.006827 9 C -0.002891 0.000255 0.001583 0.004042 -0.003478 -0.001018 10 H 0.000832 -0.000907 -0.000794 -0.004507 0.002495 0.002117 11 H -0.002729 0.000915 0.001728 0.004270 -0.000979 -0.004725 12 C 0.004171 -0.001708 -0.002731 -0.000738 0.000396 0.003020 13 H 0.002937 -0.001956 -0.000923 -0.000213 0.000174 0.001114 14 H -0.001956 0.002209 0.001484 0.000651 -0.000274 -0.000837 15 H -0.000923 0.001484 0.000027 0.000138 -0.000145 -0.000299 16 O -0.000213 0.000651 0.000138 0.446775 -0.154968 -0.002251 17 O 0.000174 -0.000274 -0.000145 -0.154968 0.863957 0.001291 18 O 0.001114 -0.000837 -0.000299 -0.002251 0.001291 0.009394 19 O 0.000004 0.000003 0.000004 0.000166 0.000271 0.000381 20 H -0.000005 -0.000004 0.000005 0.000023 -0.000043 -0.000476 19 20 1 H -0.000042 0.000017 2 C -0.000025 0.000013 3 H 0.000014 -0.000011 4 H 0.000010 0.000001 5 C -0.002275 0.000210 6 H -0.000447 0.000034 7 C 0.002951 -0.000518 8 H -0.000436 0.000300 9 C -0.000013 0.000048 10 H -0.000034 0.000012 11 H -0.000221 0.000009 12 C 0.000149 -0.000014 13 H 0.000004 -0.000005 14 H 0.000003 -0.000004 15 H 0.000004 0.000005 16 O 0.000166 0.000023 17 O 0.000271 -0.000043 18 O 0.000381 -0.000476 19 O -0.001050 0.000498 20 H 0.000498 -0.000009 Mulliken charges and spin densities: 1 2 1 H 0.318771 0.000003 2 C -1.041984 0.002444 3 H 0.283185 -0.001244 4 H 0.164566 0.002420 5 C 0.395795 -0.016006 6 H 0.425524 0.003124 7 C 0.615334 0.015946 8 H 0.341845 -0.002102 9 C -0.473941 -0.002128 10 H 0.338416 -0.001239 11 H 0.237550 0.001405 12 C -1.077438 0.000607 13 H 0.280738 0.000032 14 H 0.265779 0.000194 15 H 0.253561 0.000114 16 O -0.272849 0.278375 17 O -0.370233 0.715076 18 O -0.530976 0.002983 19 O -0.339223 -0.000091 20 H 0.185581 0.000089 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.275463 0.003622 5 C 0.821319 -0.012882 7 C 0.957179 0.013844 9 C 0.102024 -0.001962 12 C -0.277359 0.000946 16 O -0.272849 0.278375 17 O -0.370233 0.715076 18 O -0.530976 0.002983 19 O -0.153642 -0.000002 Electronic spatial extent (au): = 1379.8123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1134 Y= 0.3487 Z= 0.8317 Tot= 2.2978 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3289 YY= -55.3853 ZZ= -53.4784 XY= -2.5145 XZ= -6.7321 YZ= -3.6939 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2647 YY= -0.3211 ZZ= 1.5858 XY= -2.5145 XZ= -6.7321 YZ= -3.6939 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9445 YYY= 7.0085 ZZZ= -5.9995 XYY= 7.1408 XXY= 16.7578 XXZ= -0.0385 XZZ= 5.9704 YZZ= 8.7152 YYZ= -7.3461 XYZ= -5.7009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -847.8068 YYYY= -535.0057 ZZZZ= -342.7602 XXXY= 20.4762 XXXZ= -17.2020 YYYX= 35.5055 YYYZ= -24.3122 ZZZX= -5.9384 ZZZY= -11.0005 XXYY= -215.4003 XXZZ= -197.9166 YYZZ= -134.0935 XXYZ= -22.5537 YYXZ= -15.5622 ZZXY= 13.3036 N-N= 4.999432506079D+02 E-N=-2.166619331379D+03 KE= 4.946854712247D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00025 -1.12745 -0.40230 -0.37608 2 C(13) 0.00042 0.46715 0.16669 0.15583 3 H(1) -0.00014 -0.64635 -0.23063 -0.21560 4 H(1) -0.00010 -0.42520 -0.15172 -0.14183 5 C(13) -0.00990 -11.13491 -3.97321 -3.71421 6 H(1) 0.00262 11.70971 4.17831 3.90594 7 C(13) 0.00483 5.42491 1.93574 1.80956 8 H(1) 0.00005 0.24470 0.08731 0.08162 9 C(13) -0.00013 -0.14365 -0.05126 -0.04792 10 H(1) 0.00004 0.18864 0.06731 0.06292 11 H(1) 0.00020 0.90982 0.32465 0.30348 12 C(13) 0.00006 0.06214 0.02217 0.02073 13 H(1) 0.00003 0.15409 0.05498 0.05140 14 H(1) 0.00000 -0.00409 -0.00146 -0.00136 15 H(1) 0.00003 0.11816 0.04216 0.03941 16 O(17) 0.04028 -24.41946 -8.71347 -8.14545 17 O(17) 0.03780 -22.91713 -8.17740 -7.64433 18 O(17) 0.00038 -0.22909 -0.08175 -0.07642 19 O(17) 0.00062 -0.37691 -0.13449 -0.12572 20 H(1) 0.00009 0.38309 0.13670 0.12778 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001451 -0.000327 0.001778 2 Atom -0.003990 -0.003331 0.007321 3 Atom -0.002978 -0.003971 0.006949 4 Atom -0.004062 -0.001253 0.005315 5 Atom 0.000257 -0.000135 -0.000123 6 Atom -0.007127 0.012429 -0.005302 7 Atom 0.018875 -0.015147 -0.003728 8 Atom 0.012273 -0.007266 -0.005007 9 Atom 0.005051 -0.002850 -0.002201 10 Atom 0.004725 -0.002434 -0.002291 11 Atom 0.001819 -0.002146 0.000327 12 Atom 0.002753 -0.001339 -0.001414 13 Atom 0.002014 -0.001047 -0.000966 14 Atom 0.002975 -0.001358 -0.001617 15 Atom 0.001426 -0.000654 -0.000772 16 Atom 0.807773 -0.033756 -0.774017 17 Atom 1.576699 -0.160638 -1.416061 18 Atom 0.014289 -0.010328 -0.003961 19 Atom 0.001851 0.000197 -0.002048 20 Atom 0.000778 0.000391 -0.001169 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001299 0.001897 0.002798 2 Atom 0.001640 0.004867 0.004913 3 Atom 0.000226 0.003310 0.001233 4 Atom -0.000591 -0.001003 0.005394 5 Atom 0.010314 0.005628 0.008840 6 Atom 0.008778 0.002739 0.007784 7 Atom 0.000051 -0.013545 0.005623 8 Atom 0.006439 0.000115 -0.000063 9 Atom -0.000303 0.003910 0.000115 10 Atom -0.005075 0.005087 -0.002776 11 Atom -0.000212 0.002971 -0.000297 12 Atom -0.000960 0.000727 -0.000111 13 Atom -0.000071 0.000487 -0.000001 14 Atom -0.001313 -0.000164 0.000092 15 Atom -0.000904 0.000675 -0.000247 16 Atom -1.060477 -0.309069 0.240112 17 Atom -2.036259 -0.617461 0.399914 18 Atom -0.001070 -0.012079 -0.000425 19 Atom 0.003086 -0.000175 0.000507 20 Atom 0.001875 -0.000156 -0.000223 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0023 -1.242 -0.443 -0.414 0.9214 -0.0617 -0.3837 1 H(1) Bbb -0.0023 -1.207 -0.431 -0.403 -0.1564 0.8449 -0.5116 Bcc 0.0046 2.449 0.874 0.817 0.3557 0.5314 0.7688 Baa -0.0058 -0.783 -0.280 -0.261 0.8807 0.2325 -0.4126 2 C(13) Bbb -0.0052 -0.692 -0.247 -0.231 -0.3455 0.9113 -0.2240 Bcc 0.0110 1.476 0.527 0.492 0.3239 0.3398 0.8829 Baa -0.0042 -2.237 -0.798 -0.746 0.5031 0.8298 -0.2413 3 H(1) Bbb -0.0039 -2.074 -0.740 -0.692 0.8151 -0.5484 -0.1866 Bcc 0.0081 4.311 1.538 1.438 0.2872 0.1028 0.9523 Baa -0.0043 -2.288 -0.817 -0.763 0.1929 0.8640 -0.4651 4 H(1) Bbb -0.0042 -2.223 -0.793 -0.741 0.9768 -0.1244 0.1741 Bcc 0.0085 4.511 1.610 1.505 -0.0926 0.4879 0.8680 Baa -0.0112 -1.498 -0.534 -0.500 -0.5260 0.7743 -0.3519 5 C(13) Bbb -0.0055 -0.739 -0.264 -0.246 -0.6268 -0.0732 0.7758 Bcc 0.0167 2.236 0.798 0.746 0.5749 0.6286 0.5238 Baa -0.0105 -5.607 -2.001 -1.870 0.9204 -0.3814 0.0860 6 H(1) Bbb -0.0081 -4.335 -1.547 -1.446 -0.2002 -0.2710 0.9415 Bcc 0.0186 9.942 3.548 3.316 0.3358 0.8838 0.3258 Baa -0.0184 -2.470 -0.881 -0.824 -0.1800 0.8516 -0.4923 7 C(13) Bbb -0.0069 -0.932 -0.332 -0.311 0.3958 0.5209 0.7563 Bcc 0.0254 3.402 1.214 1.135 0.9005 -0.0587 -0.4308 Baa -0.0092 -4.908 -1.751 -1.637 -0.2873 0.9576 0.0222 8 H(1) Bbb -0.0050 -2.671 -0.953 -0.891 0.0018 -0.0227 0.9997 Bcc 0.0142 7.579 2.704 2.528 0.9578 0.2872 0.0048 Baa -0.0040 -0.531 -0.189 -0.177 -0.3958 -0.2019 0.8959 9 C(13) Bbb -0.0028 -0.377 -0.135 -0.126 -0.0590 0.9791 0.1946 Bcc 0.0068 0.908 0.324 0.303 0.9164 -0.0241 0.3994 Baa -0.0052 -2.748 -0.981 -0.917 0.1355 0.8205 0.5554 10 H(1) Bbb -0.0049 -2.625 -0.937 -0.876 -0.5813 -0.3881 0.7152 Bcc 0.0101 5.374 1.917 1.792 0.8023 -0.4198 0.4244 Baa -0.0022 -1.181 -0.421 -0.394 -0.2199 0.9054 0.3632 11 H(1) Bbb -0.0019 -1.036 -0.370 -0.346 -0.5767 -0.4210 0.7001 Bcc 0.0042 2.217 0.791 0.740 0.7868 -0.0555 0.6148 Baa -0.0016 -0.214 -0.076 -0.071 0.2666 0.7338 -0.6249 12 C(13) Bbb -0.0015 -0.200 -0.072 -0.067 0.0152 0.6451 0.7640 Bcc 0.0031 0.414 0.148 0.138 0.9637 -0.2131 0.1608 Baa -0.0011 -0.564 -0.201 -0.188 0.1147 0.7855 -0.6081 13 H(1) Bbb -0.0010 -0.552 -0.197 -0.184 -0.1099 0.6185 0.7781 Bcc 0.0021 1.117 0.398 0.372 0.9873 -0.0224 0.1573 Baa -0.0017 -0.929 -0.332 -0.310 0.2394 0.9043 -0.3535 14 H(1) Bbb -0.0016 -0.858 -0.306 -0.286 0.1285 0.3314 0.9347 Bcc 0.0033 1.787 0.638 0.596 0.9624 -0.2692 -0.0369 Baa -0.0010 -0.530 -0.189 -0.177 0.3798 0.9152 -0.1346 15 H(1) Bbb -0.0010 -0.513 -0.183 -0.171 -0.1878 0.2187 0.9576 Bcc 0.0020 1.042 0.372 0.348 0.9058 -0.3384 0.2549 Baa -0.8452 61.155 21.822 20.399 -0.0170 -0.3040 0.9525 16 O(17) Bbb -0.7472 54.069 19.293 18.035 0.5788 0.7738 0.2573 Bcc 1.5924 -115.224 -41.115 -38.434 0.8153 -0.5557 -0.1629 Baa -1.5387 111.341 39.729 37.139 0.2409 0.0751 0.9676 17 O(17) Bbb -1.5045 108.862 38.845 36.313 0.5138 0.8360 -0.1928 Bcc 3.0432 -220.203 -78.574 -73.452 0.8234 -0.5436 -0.1628 Baa -0.0110 0.799 0.285 0.266 0.2967 0.7786 0.5530 18 O(17) Bbb -0.0093 0.672 0.240 0.224 0.3325 -0.6271 0.7044 Bcc 0.0203 -1.470 -0.525 -0.490 0.8952 -0.0251 -0.4449 Baa -0.0026 0.190 0.068 0.063 0.4416 -0.6025 0.6648 19 O(17) Bbb -0.0016 0.116 0.041 0.039 -0.4221 0.5143 0.7465 Bcc 0.0042 -0.306 -0.109 -0.102 0.7917 0.6103 0.0272 Baa -0.0013 -0.708 -0.253 -0.236 -0.5918 0.6980 0.4032 20 H(1) Bbb -0.0012 -0.620 -0.221 -0.207 0.3203 -0.2554 0.9123 Bcc 0.0025 1.328 0.474 0.443 0.7397 0.6690 -0.0724 --------------------------------------------------------------------------------- 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 -0.001934501 -0.002756082 -0.001947609 2 6 0.000433457 0.000219093 -0.000945966 3 1 -0.000203973 0.002758582 -0.002377802 4 1 0.003818895 -0.001059561 -0.001189857 5 6 -0.002124253 -0.005466172 -0.001949540 6 1 0.001448037 -0.002179618 0.001716419 7 6 0.002938604 0.004187672 0.002362413 8 1 -0.000243324 0.000026150 0.002991830 9 6 -0.000755386 0.000492074 -0.000944721 10 1 0.002346391 0.003044539 -0.000075426 11 1 -0.000793250 -0.000263883 -0.003606470 12 6 -0.000755007 0.000216273 0.000165705 13 1 -0.003016234 -0.002517859 0.000054811 14 1 0.000096253 0.001317739 0.003899445 15 1 -0.001910676 0.003407851 -0.001790236 16 8 0.001129112 0.005856881 -0.016674919 17 8 0.004623437 0.000416106 0.020987252 18 8 -0.009192784 0.006252176 -0.010638154 19 8 0.013870794 -0.012146382 0.003207397 20 1 -0.009775590 -0.001805579 0.006755429 ------------------------------------------------------------------- Cartesian Forces: Max 0.020987252 RMS 0.005360701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021438613 RMS 0.003943588 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 0.00321 0.00350 0.00512 0.00515 Eigenvalues --- 0.00731 0.01237 0.03461 0.03783 0.03963 Eigenvalues --- 0.04804 0.04826 0.04840 0.05441 0.05539 Eigenvalues --- 0.05602 0.05838 0.07689 0.07923 0.08415 Eigenvalues --- 0.12263 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17029 0.17198 Eigenvalues --- 0.19298 0.19506 0.21931 0.25000 0.25000 Eigenvalues --- 0.28101 0.29093 0.29289 0.30441 0.33904 Eigenvalues --- 0.34002 0.34003 0.34006 0.34141 0.34234 Eigenvalues --- 0.34275 0.34281 0.34300 0.34556 0.35431 Eigenvalues --- 0.37094 0.40365 0.52418 0.60721 RFO step: Lambda=-3.75864881D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03613907 RMS(Int)= 0.00066811 Iteration 2 RMS(Cart)= 0.00065678 RMS(Int)= 0.00001235 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06859 -0.00383 0.00000 -0.01106 -0.01106 2.05753 R2 2.06869 -0.00354 0.00000 -0.01021 -0.01021 2.05848 R3 2.06827 -0.00412 0.00000 -0.01187 -0.01187 2.05640 R4 2.87093 -0.00675 0.00000 -0.02190 -0.02190 2.84903 R5 2.06403 -0.00307 0.00000 -0.00879 -0.00879 2.05524 R6 2.91919 -0.00786 0.00000 -0.02759 -0.02759 2.89160 R7 2.78281 -0.00940 0.00000 -0.02625 -0.02625 2.75657 R8 2.07492 -0.00297 0.00000 -0.00865 -0.00865 2.06627 R9 2.89404 -0.00755 0.00000 -0.02545 -0.02545 2.86859 R10 2.71060 -0.00915 0.00000 -0.02247 -0.02247 2.68813 R11 2.07325 -0.00384 0.00000 -0.01116 -0.01116 2.06210 R12 2.07319 -0.00365 0.00000 -0.01062 -0.01062 2.06257 R13 2.89809 -0.00648 0.00000 -0.02198 -0.02198 2.87611 R14 2.06937 -0.00389 0.00000 -0.01125 -0.01125 2.05812 R15 2.07327 -0.00408 0.00000 -0.01186 -0.01186 2.06140 R16 2.07093 -0.00428 0.00000 -0.01241 -0.01241 2.05852 R17 2.50374 -0.02144 0.00000 -0.03509 -0.03509 2.46865 R18 2.75705 -0.01760 0.00000 -0.04696 -0.04696 2.71009 R19 1.84201 -0.01200 0.00000 -0.02274 -0.02274 1.81928 A1 1.89494 0.00063 0.00000 0.00185 0.00182 1.89676 A2 1.89401 0.00058 0.00000 0.00470 0.00470 1.89870 A3 1.90634 -0.00067 0.00000 -0.00453 -0.00454 1.90180 A4 1.89120 0.00074 0.00000 0.00537 0.00537 1.89656 A5 1.94996 -0.00103 0.00000 -0.00689 -0.00691 1.94306 A6 1.92632 -0.00018 0.00000 -0.00007 -0.00007 1.92625 A7 1.94680 0.00063 0.00000 0.00465 0.00463 1.95143 A8 2.02371 -0.00188 0.00000 -0.01278 -0.01280 2.01091 A9 1.85438 0.00068 0.00000 0.00153 0.00147 1.85585 A10 1.89371 0.00049 0.00000 0.00174 0.00175 1.89546 A11 1.85135 0.00002 0.00000 0.00821 0.00820 1.85954 A12 1.88492 0.00020 0.00000 -0.00171 -0.00174 1.88318 A13 1.87750 0.00051 0.00000 0.00292 0.00291 1.88041 A14 2.00947 -0.00194 0.00000 -0.01263 -0.01264 1.99683 A15 1.91100 0.00053 0.00000 0.00075 0.00072 1.91171 A16 1.92321 0.00057 0.00000 0.00318 0.00318 1.92638 A17 1.89933 -0.00007 0.00000 0.00671 0.00670 1.90603 A18 1.84126 0.00046 0.00000 -0.00003 -0.00006 1.84120 A19 1.87531 0.00037 0.00000 0.00084 0.00086 1.87617 A20 1.90547 0.00004 0.00000 -0.00352 -0.00352 1.90195 A21 1.97678 -0.00148 0.00000 -0.00783 -0.00783 1.96895 A22 1.86444 -0.00012 0.00000 0.00332 0.00330 1.86774 A23 1.91811 0.00053 0.00000 0.00403 0.00403 1.92214 A24 1.91990 0.00072 0.00000 0.00369 0.00366 1.92356 A25 1.94334 -0.00055 0.00000 -0.00370 -0.00370 1.93964 A26 1.93929 -0.00061 0.00000 -0.00400 -0.00401 1.93528 A27 1.93014 -0.00021 0.00000 -0.00066 -0.00066 1.92948 A28 1.88718 0.00048 0.00000 0.00180 0.00178 1.88897 A29 1.88251 0.00046 0.00000 0.00330 0.00330 1.88581 A30 1.87901 0.00050 0.00000 0.00376 0.00376 1.88276 A31 1.95834 -0.00380 0.00000 -0.01498 -0.01498 1.94336 A32 1.88822 -0.00260 0.00000 -0.01026 -0.01026 1.87796 A33 1.75004 -0.00079 0.00000 -0.00479 -0.00479 1.74525 D1 -1.20196 0.00018 0.00000 0.00228 0.00230 -1.19966 D2 0.97722 -0.00014 0.00000 -0.00176 -0.00175 0.97547 D3 3.07133 -0.00055 0.00000 -0.01071 -0.01070 3.06063 D4 2.98447 0.00049 0.00000 0.00734 0.00734 2.99181 D5 -1.11953 0.00017 0.00000 0.00330 0.00329 -1.11625 D6 0.97458 -0.00025 0.00000 -0.00565 -0.00566 0.96892 D7 0.87897 0.00036 0.00000 0.00520 0.00520 0.88418 D8 3.05815 0.00004 0.00000 0.00116 0.00115 3.05930 D9 -1.13092 -0.00037 0.00000 -0.00780 -0.00780 -1.13872 D10 3.05248 -0.00029 0.00000 -0.01470 -0.01469 3.03779 D11 0.90111 -0.00009 0.00000 -0.01241 -0.01240 0.88871 D12 -1.16934 0.00021 0.00000 -0.00460 -0.00460 -1.17394 D13 -1.02453 -0.00048 0.00000 -0.01682 -0.01681 -1.04134 D14 3.10729 -0.00028 0.00000 -0.01453 -0.01452 3.09277 D15 1.03684 0.00002 0.00000 -0.00672 -0.00672 1.03012 D16 0.97499 -0.00010 0.00000 -0.00719 -0.00721 0.96779 D17 -1.17638 0.00010 0.00000 -0.00491 -0.00492 -1.18129 D18 3.03636 0.00040 0.00000 0.00290 0.00289 3.03924 D19 2.80539 0.00117 0.00000 0.03007 0.03009 2.83548 D20 0.73163 0.00011 0.00000 0.01995 0.01994 0.75157 D21 -1.29571 -0.00057 0.00000 0.01462 0.01461 -1.28110 D22 0.81325 0.00000 0.00000 0.00279 0.00278 0.81603 D23 -1.20261 -0.00008 0.00000 0.00024 0.00025 -1.20236 D24 2.93496 -0.00001 0.00000 0.00350 0.00349 2.93845 D25 -1.31363 0.00028 0.00000 0.00560 0.00559 -1.30804 D26 2.95369 0.00021 0.00000 0.00305 0.00306 2.95676 D27 0.80807 0.00027 0.00000 0.00631 0.00631 0.81438 D28 2.92220 -0.00017 0.00000 -0.00389 -0.00389 2.91831 D29 0.90634 -0.00025 0.00000 -0.00644 -0.00642 0.89992 D30 -1.23927 -0.00019 0.00000 -0.00318 -0.00318 -1.24245 D31 -1.17125 -0.00086 0.00000 -0.00631 -0.00632 -1.17758 D32 0.87645 0.00002 0.00000 0.00149 0.00149 0.87793 D33 2.93986 0.00090 0.00000 0.00853 0.00854 2.94840 D34 1.06135 -0.00019 0.00000 -0.00428 -0.00427 1.05708 D35 -1.04345 -0.00002 0.00000 -0.00132 -0.00132 -1.04477 D36 -3.12912 -0.00012 0.00000 -0.00299 -0.00299 -3.13211 D37 -3.12433 -0.00034 0.00000 -0.00558 -0.00558 -3.12991 D38 1.05406 -0.00017 0.00000 -0.00262 -0.00263 1.05143 D39 -1.03161 -0.00026 0.00000 -0.00429 -0.00430 -1.03591 D40 -1.07627 0.00027 0.00000 0.00308 0.00309 -1.07318 D41 3.10211 0.00044 0.00000 0.00603 0.00604 3.10815 D42 1.01645 0.00034 0.00000 0.00436 0.00437 1.02082 D43 -1.98595 0.00078 0.00000 0.08776 0.08776 -1.89819 Item Value Threshold Converged? Maximum Force 0.021439 0.000450 NO RMS Force 0.003944 0.000300 NO Maximum Displacement 0.156242 0.001800 NO RMS Displacement 0.036084 0.001200 NO Predicted change in Energy=-1.918404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.569627 1.180078 2.155970 2 6 0 -1.241756 0.423993 1.753406 3 1 0 -1.034278 -0.525091 2.246116 4 1 0 -2.267309 0.713781 1.973514 5 6 0 -1.032552 0.325674 0.263592 6 1 0 -1.378773 1.218036 -0.252799 7 6 0 0.404114 0.034291 -0.175155 8 1 0 0.397589 -0.116847 -1.258065 9 6 0 1.043743 -1.153721 0.520408 10 1 0 0.323700 -1.973362 0.498592 11 1 0 1.210628 -0.903081 1.569513 12 6 0 2.349506 -1.586121 -0.131060 13 1 0 3.084817 -0.783050 -0.107612 14 1 0 2.189064 -1.871632 -1.171584 15 1 0 2.770870 -2.444870 0.390119 16 8 0 -1.873655 -0.773486 -0.197094 17 8 0 -2.060685 -0.720009 -1.488884 18 8 0 1.231916 1.148222 0.136927 19 8 0 0.825724 2.238646 -0.701330 20 1 0 1.580130 2.280804 -1.297923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088797 0.000000 3 H 1.769641 1.089298 0.000000 4 H 1.769985 1.088202 1.769034 0.000000 5 C 2.127299 1.507640 2.157360 2.144548 0.000000 6 H 2.541324 2.161975 3.066226 2.449538 1.087584 7 C 2.774013 2.565171 2.871312 3.494994 1.530167 8 H 3.777984 3.471155 3.807386 4.270214 2.134612 9 C 3.274851 3.038580 2.773339 4.069661 2.562335 10 H 3.672755 3.126104 2.644888 4.013659 2.679592 11 H 2.802284 2.794482 2.374925 3.856618 2.871781 12 C 4.626414 4.526469 4.269278 5.570795 3.904999 13 H 4.725742 4.862054 4.751160 5.934378 4.280162 14 H 5.291119 5.059247 4.887103 6.036163 4.155321 15 H 5.236163 5.117626 4.648594 6.153654 4.707222 16 O 3.324728 2.374384 2.595289 2.660539 1.458711 17 O 4.372476 3.534378 3.878366 3.753218 2.285100 18 O 2.706125 3.042460 3.519132 3.975722 2.412560 19 O 3.351378 3.686891 4.448065 4.364270 2.836146 20 H 4.214550 4.552076 5.221914 5.287783 3.617592 6 7 8 9 10 6 H 0.000000 7 C 2.141487 0.000000 8 H 2.438839 1.093425 0.000000 9 C 3.477307 1.517995 2.157682 0.000000 10 H 3.694324 2.119216 2.556942 1.091214 0.000000 11 H 3.811163 2.138458 3.045389 1.091463 1.754712 12 C 4.666710 2.532238 2.690517 1.521971 2.156456 13 H 4.893778 2.803351 2.998093 2.167439 3.067261 14 H 4.808293 2.794899 2.509209 2.165640 2.505877 15 H 5.572232 3.473804 3.710615 2.160326 2.494539 16 O 2.052845 2.416860 2.591406 3.028299 2.598471 17 O 2.397692 2.893110 2.541691 3.723282 3.347573 18 O 2.640541 1.422495 2.059734 2.341241 3.271077 19 O 2.470351 2.305167 2.457967 3.612248 4.408272 20 H 3.313136 2.773165 2.673710 3.923010 4.785814 11 12 13 14 15 11 H 0.000000 12 C 2.157668 0.000000 13 H 2.517884 1.089108 0.000000 14 H 3.067416 1.090848 1.766189 0.000000 15 H 2.490469 1.089323 1.762937 1.762390 0.000000 16 O 3.556754 4.301142 4.959288 4.319865 4.970911 17 O 4.482053 4.695063 5.328046 4.414440 5.463490 18 O 2.502119 2.966050 2.687536 3.427514 3.916988 19 O 3.895553 4.156436 3.819247 4.355941 5.187502 20 H 4.300680 4.111766 3.614986 4.198749 5.157455 16 17 18 19 20 16 O 0.000000 17 O 1.306354 0.000000 18 O 3.667302 4.120045 0.000000 19 O 4.076008 4.207759 1.434117 0.000000 20 H 4.740163 4.721957 1.860857 0.962720 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.564996 1.160384 2.166249 2 6 0 -1.239070 0.407466 1.761009 3 1 0 -1.029151 -0.545477 2.245161 4 1 0 -2.263539 0.695433 1.988435 5 6 0 -1.037175 0.320966 0.269455 6 1 0 -1.385951 1.217368 -0.238146 7 6 0 0.397328 0.033165 -0.178630 8 1 0 0.385495 -0.109391 -1.262658 9 6 0 1.040396 -1.160278 0.504354 10 1 0 0.320278 -1.979769 0.479578 11 1 0 1.212419 -0.917945 1.554581 12 6 0 2.342959 -1.587415 -0.156917 13 1 0 3.078354 -0.784506 -0.130716 14 1 0 2.177422 -1.864686 -1.198871 15 1 0 2.766900 -2.450238 0.355369 16 8 0 -1.880497 -0.774567 -0.195792 17 8 0 -2.073865 -0.710870 -1.486185 18 8 0 1.226621 1.144643 0.138202 19 8 0 0.816290 2.241647 -0.689387 20 1 0 1.567759 2.288580 -1.289321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7016986 1.2165512 1.0115818 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 505.8785468148 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 = 505.8663926503 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005319 -0.000746 0.000199 Ang= -0.62 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863621750 A.U. after 17 cycles NFock= 17 Conv=0.47D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000126717 -0.000079377 0.000344252 2 6 0.000097439 0.000969572 0.000759783 3 1 -0.000255584 0.000195916 0.000074693 4 1 0.000109957 0.000026288 0.000293217 5 6 -0.002312730 -0.003129859 0.000360311 6 1 -0.000368256 0.000057514 0.000215847 7 6 0.002715343 0.001126339 0.002929506 8 1 0.000174534 -0.000197424 -0.000276505 9 6 -0.000307587 -0.001100558 -0.000621871 10 1 0.000298320 -0.000245286 0.000284975 11 1 0.000067293 -0.000088504 -0.000123228 12 6 0.000199028 -0.000566487 0.000363308 13 1 0.000092905 -0.000049475 -0.000040600 14 1 0.000078079 -0.000045964 -0.000026912 15 1 0.000351924 0.000030228 -0.000257165 16 8 0.000497335 0.003418089 -0.005511326 17 8 -0.000414720 -0.001764237 0.003545377 18 8 -0.004527983 0.002605116 -0.003988858 19 8 0.004930204 -0.002879136 0.002596277 20 1 -0.001298783 0.001717243 -0.000921080 ------------------------------------------------------------------- Cartesian Forces: Max 0.005511326 RMS 0.001749009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005577603 RMS 0.001079257 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= -1.87D-03 DEPred=-1.92D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 5.0454D-01 4.3270D-01 Trust test= 9.75D-01 RLast= 1.44D-01 DXMaxT set to 4.33D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00321 0.00350 0.00511 0.00520 Eigenvalues --- 0.00730 0.01237 0.03507 0.03853 0.04038 Eigenvalues --- 0.04814 0.04880 0.05019 0.05481 0.05556 Eigenvalues --- 0.05650 0.05873 0.07590 0.07823 0.08349 Eigenvalues --- 0.12196 0.15719 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16154 0.16867 0.17024 Eigenvalues --- 0.19224 0.19512 0.21937 0.24161 0.25046 Eigenvalues --- 0.28381 0.29156 0.29940 0.31302 0.33896 Eigenvalues --- 0.34002 0.34004 0.34072 0.34175 0.34246 Eigenvalues --- 0.34274 0.34292 0.34513 0.34775 0.35889 Eigenvalues --- 0.36882 0.41029 0.52301 0.57821 RFO step: Lambda=-5.09889589D-04 EMin= 2.30058208D-03 Quartic linear search produced a step of -0.02153. Iteration 1 RMS(Cart)= 0.01285242 RMS(Int)= 0.00015877 Iteration 2 RMS(Cart)= 0.00016838 RMS(Int)= 0.00001303 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05753 -0.00001 0.00024 -0.00173 -0.00150 2.05603 R2 2.05848 -0.00019 0.00022 -0.00211 -0.00189 2.05658 R3 2.05640 -0.00004 0.00026 -0.00195 -0.00169 2.05471 R4 2.84903 0.00155 0.00047 0.00157 0.00205 2.85107 R5 2.05524 0.00006 0.00019 -0.00119 -0.00100 2.05424 R6 2.89160 0.00257 0.00059 0.00464 0.00523 2.89683 R7 2.75657 -0.00067 0.00057 -0.00593 -0.00536 2.75120 R8 2.06627 0.00030 0.00019 -0.00048 -0.00029 2.06598 R9 2.86859 0.00175 0.00055 0.00188 0.00243 2.87103 R10 2.68813 0.00010 0.00048 -0.00325 -0.00276 2.68536 R11 2.06210 -0.00002 0.00024 -0.00179 -0.00155 2.06055 R12 2.06257 -0.00013 0.00023 -0.00202 -0.00179 2.06078 R13 2.87611 0.00078 0.00047 -0.00079 -0.00031 2.87580 R14 2.05812 0.00003 0.00024 -0.00167 -0.00143 2.05668 R15 2.06140 0.00003 0.00026 -0.00177 -0.00151 2.05989 R16 2.05852 -0.00001 0.00027 -0.00196 -0.00169 2.05683 R17 2.46865 -0.00352 0.00076 -0.01110 -0.01035 2.45831 R18 2.71009 -0.00289 0.00101 -0.01490 -0.01388 2.69620 R19 1.81928 -0.00037 0.00049 -0.00422 -0.00373 1.81555 A1 1.89676 -0.00025 -0.00004 -0.00081 -0.00085 1.89591 A2 1.89870 -0.00036 -0.00010 -0.00125 -0.00135 1.89735 A3 1.90180 0.00046 0.00010 0.00242 0.00251 1.90431 A4 1.89656 -0.00030 -0.00012 -0.00163 -0.00174 1.89482 A5 1.94306 0.00013 0.00015 -0.00037 -0.00022 1.94284 A6 1.92625 0.00030 0.00000 0.00156 0.00156 1.92781 A7 1.95143 -0.00039 -0.00010 -0.00622 -0.00631 1.94512 A8 2.01091 0.00009 0.00028 0.00098 0.00122 2.01213 A9 1.85585 0.00045 -0.00003 0.00705 0.00700 1.86285 A10 1.89546 0.00002 -0.00004 -0.00267 -0.00271 1.89275 A11 1.85954 -0.00034 -0.00018 -0.00418 -0.00433 1.85521 A12 1.88318 0.00016 0.00004 0.00529 0.00530 1.88848 A13 1.88041 -0.00021 -0.00006 -0.00463 -0.00468 1.87573 A14 1.99683 0.00060 0.00027 0.00408 0.00430 2.00113 A15 1.91171 0.00005 -0.00002 0.00567 0.00560 1.91731 A16 1.92638 -0.00053 -0.00007 -0.00754 -0.00759 1.91879 A17 1.90603 -0.00023 -0.00014 -0.00460 -0.00471 1.90132 A18 1.84120 0.00030 0.00000 0.00694 0.00689 1.84809 A19 1.87617 0.00025 -0.00002 0.00440 0.00438 1.88055 A20 1.90195 -0.00016 0.00008 -0.00165 -0.00157 1.90038 A21 1.96895 0.00039 0.00017 0.00105 0.00121 1.97016 A22 1.86774 -0.00001 -0.00007 -0.00115 -0.00122 1.86651 A23 1.92214 -0.00034 -0.00009 -0.00107 -0.00116 1.92098 A24 1.92356 -0.00014 -0.00008 -0.00156 -0.00164 1.92192 A25 1.93964 0.00002 0.00008 -0.00064 -0.00056 1.93908 A26 1.93528 0.00000 0.00009 -0.00076 -0.00067 1.93461 A27 1.92948 0.00060 0.00001 0.00387 0.00388 1.93336 A28 1.88897 -0.00008 -0.00004 -0.00085 -0.00088 1.88808 A29 1.88581 -0.00030 -0.00007 -0.00108 -0.00115 1.88466 A30 1.88276 -0.00027 -0.00008 -0.00066 -0.00074 1.88203 A31 1.94336 0.00459 0.00032 0.01558 0.01590 1.95926 A32 1.87796 0.00558 0.00022 0.02018 0.02040 1.89835 A33 1.74525 0.00421 0.00010 0.02488 0.02499 1.77023 D1 -1.19966 -0.00008 -0.00005 -0.00808 -0.00814 -1.20780 D2 0.97547 -0.00031 0.00004 -0.01623 -0.01619 0.95928 D3 3.06063 0.00027 0.00023 -0.00399 -0.00376 3.05688 D4 2.99181 -0.00015 -0.00016 -0.00842 -0.00858 2.98323 D5 -1.11625 -0.00037 -0.00007 -0.01656 -0.01663 -1.13288 D6 0.96892 0.00020 0.00012 -0.00433 -0.00420 0.96472 D7 0.88418 -0.00005 -0.00011 -0.00717 -0.00729 0.87689 D8 3.05930 -0.00028 -0.00002 -0.01531 -0.01534 3.04396 D9 -1.13872 0.00029 0.00017 -0.00308 -0.00290 -1.14162 D10 3.03779 0.00034 0.00032 -0.00475 -0.00443 3.03336 D11 0.88871 0.00078 0.00027 0.00569 0.00597 0.89468 D12 -1.17394 -0.00002 0.00010 -0.00978 -0.00969 -1.18363 D13 -1.04134 -0.00009 0.00036 -0.01458 -0.01421 -1.05555 D14 3.09277 0.00035 0.00031 -0.00414 -0.00382 3.08895 D15 1.03012 -0.00046 0.00014 -0.01960 -0.01947 1.01065 D16 0.96779 -0.00040 0.00016 -0.01809 -0.01793 0.94985 D17 -1.18129 0.00004 0.00011 -0.00765 -0.00754 -1.18883 D18 3.03924 -0.00076 -0.00006 -0.02311 -0.02319 3.01605 D19 2.83548 -0.00017 -0.00065 0.01425 0.01359 2.84907 D20 0.75157 0.00023 -0.00043 0.01999 0.01956 0.77113 D21 -1.28110 0.00030 -0.00031 0.02261 0.02232 -1.25878 D22 0.81603 -0.00030 -0.00006 -0.01599 -0.01606 0.79997 D23 -1.20236 -0.00035 -0.00001 -0.01612 -0.01614 -1.21850 D24 2.93845 -0.00031 -0.00008 -0.01364 -0.01373 2.92472 D25 -1.30804 -0.00005 -0.00012 -0.00709 -0.00721 -1.31525 D26 2.95676 -0.00010 -0.00007 -0.00722 -0.00729 2.94946 D27 0.81438 -0.00006 -0.00014 -0.00474 -0.00488 0.80950 D28 2.91831 0.00031 0.00008 -0.00174 -0.00165 2.91667 D29 0.89992 0.00027 0.00014 -0.00188 -0.00173 0.89820 D30 -1.24245 0.00031 0.00007 0.00060 0.00068 -1.24177 D31 -1.17758 0.00037 0.00014 0.00132 0.00148 -1.17610 D32 0.87793 0.00001 -0.00003 -0.00368 -0.00371 0.87422 D33 2.94840 -0.00056 -0.00018 -0.01104 -0.01125 2.93715 D34 1.05708 -0.00018 0.00009 -0.00681 -0.00671 1.05037 D35 -1.04477 -0.00009 0.00003 -0.00480 -0.00477 -1.04955 D36 -3.13211 -0.00015 0.00006 -0.00602 -0.00595 -3.13806 D37 -3.12991 0.00016 0.00012 -0.00125 -0.00113 -3.13104 D38 1.05143 0.00025 0.00006 0.00075 0.00080 1.05223 D39 -1.03591 0.00020 0.00009 -0.00046 -0.00037 -1.03628 D40 -1.07318 -0.00014 -0.00007 -0.00427 -0.00434 -1.07752 D41 3.10815 -0.00005 -0.00013 -0.00227 -0.00240 3.10576 D42 1.02082 -0.00011 -0.00009 -0.00348 -0.00357 1.01724 D43 -1.89819 0.00009 -0.00189 0.03322 0.03133 -1.86686 Item Value Threshold Converged? Maximum Force 0.005578 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.051870 0.001800 NO RMS Displacement 0.012788 0.001200 NO Predicted change in Energy=-2.573703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.576503 1.168838 2.167494 2 6 0 -1.253789 0.422618 1.757377 3 1 0 -1.061726 -0.528932 2.249365 4 1 0 -2.276156 0.723585 1.972826 5 6 0 -1.036097 0.323614 0.267729 6 1 0 -1.377214 1.219833 -0.244246 7 6 0 0.406034 0.036631 -0.165619 8 1 0 0.398795 -0.119014 -1.247729 9 6 0 1.050335 -1.153558 0.524703 10 1 0 0.331906 -1.973727 0.512676 11 1 0 1.227406 -0.901489 1.570807 12 6 0 2.350317 -1.588491 -0.136185 13 1 0 3.084123 -0.784821 -0.123906 14 1 0 2.180313 -1.877972 -1.173250 15 1 0 2.779786 -2.443624 0.382448 16 8 0 -1.878829 -0.764216 -0.207666 17 8 0 -2.049420 -0.728120 -1.496807 18 8 0 1.231429 1.153872 0.134099 19 8 0 0.845102 2.246419 -0.698227 20 1 0 1.577356 2.280809 -1.319239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088006 0.000000 3 H 1.767645 1.088296 0.000000 4 H 1.767757 1.087306 1.766384 0.000000 5 C 2.129492 1.508722 2.157400 2.145945 0.000000 6 H 2.541697 2.158073 3.061994 2.443311 1.087055 7 C 2.773209 2.569418 2.882070 3.498427 1.532935 8 H 3.778031 3.472040 3.811932 4.270517 2.133412 9 C 3.277025 3.051689 2.797396 4.084883 2.569294 10 H 3.665972 3.131482 2.654380 4.026105 2.684997 11 H 2.810050 2.818581 2.416478 3.882967 2.884846 12 C 4.634229 4.540894 4.295993 5.585506 3.909870 13 H 4.739988 4.880023 4.783928 5.950141 4.284649 14 H 5.295626 5.066986 4.903573 6.043675 4.155562 15 H 5.244135 5.135709 4.680667 6.174388 4.715053 16 O 3.327782 2.379210 2.600004 2.669451 1.455875 17 O 4.381213 3.542165 3.879307 3.767918 2.290536 18 O 2.720944 3.057135 3.544678 3.983618 2.418441 19 O 3.375574 3.709661 4.475139 4.381301 2.858174 20 H 4.246516 4.575349 5.253031 5.302093 3.630319 6 7 8 9 10 6 H 0.000000 7 C 2.141523 0.000000 8 H 2.440020 1.093271 0.000000 9 C 3.480985 1.519282 2.153207 0.000000 10 H 3.700385 2.122998 2.558019 1.090396 0.000000 11 H 3.818176 2.137731 3.040232 1.090517 1.752500 12 C 4.668280 2.534191 2.683902 1.521805 2.154857 13 H 4.892509 2.801551 2.986179 2.166323 3.064871 14 H 4.807852 2.798052 2.504653 2.164410 2.503622 15 H 5.576227 3.476599 3.705456 2.162292 2.495972 16 O 2.046804 2.421512 2.585650 3.044331 2.620908 17 O 2.411491 2.895887 2.535114 3.725048 3.355633 18 O 2.636761 1.421033 2.054986 2.347254 3.276331 19 O 2.489712 2.315085 2.469093 3.619050 4.420327 20 H 3.318247 2.781937 2.674560 3.933542 4.796680 11 12 13 14 15 11 H 0.000000 12 C 2.155626 0.000000 13 H 2.516558 1.088351 0.000000 14 H 3.064539 1.090048 1.764363 0.000000 15 H 2.490032 1.088429 1.760864 1.760547 0.000000 16 O 3.581969 4.309316 4.963701 4.318499 4.987117 17 O 4.491982 4.684999 5.314258 4.395167 5.458551 18 O 2.507720 2.974142 2.693989 3.435349 3.924420 19 O 3.899231 4.157896 3.812018 4.361082 5.187231 20 H 4.312987 4.119292 3.619014 4.204799 5.163511 16 17 18 19 20 16 O 0.000000 17 O 1.300880 0.000000 18 O 3.670091 4.118946 0.000000 19 O 4.089544 4.226567 1.426770 0.000000 20 H 4.738458 4.715791 1.871321 0.960747 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.575530 1.159209 2.171839 2 6 0 -1.256550 0.417205 1.760258 3 1 0 -1.067260 -0.536942 2.248276 4 1 0 -2.277300 0.721365 1.978869 5 6 0 -1.042183 0.322972 0.269819 6 1 0 -1.380782 1.222449 -0.238097 7 6 0 0.397952 0.031972 -0.167468 8 1 0 0.387970 -0.119557 -1.250140 9 6 0 1.038929 -1.163333 0.517084 10 1 0 0.317259 -1.980627 0.503394 11 1 0 1.219049 -0.915912 1.563778 12 6 0 2.335887 -1.600864 -0.148016 13 1 0 3.072869 -0.800132 -0.134166 14 1 0 2.162704 -1.885759 -1.185825 15 1 0 2.763012 -2.459628 0.366538 16 8 0 -1.890119 -0.759741 -0.207998 17 8 0 -2.063106 -0.718109 -1.496652 18 8 0 1.228321 1.144827 0.134818 19 8 0 0.844653 2.242016 -0.692617 20 1 0 1.575811 2.275877 -1.314947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6938183 1.2114278 1.0082275 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 505.3824472170 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 = 505.3703047948 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001702 0.002484 0.002190 Ang= 0.43 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) = -497.863856884 A.U. after 15 cycles NFock= 15 Conv=0.82D-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 0.000344756 0.000332092 0.000092038 2 6 -0.000103185 -0.000254430 -0.000200602 3 1 0.000102939 -0.000541321 0.000368080 4 1 -0.000517152 0.000179525 0.000249554 5 6 -0.000322309 -0.000338168 -0.000605087 6 1 0.000018828 0.000828036 -0.000296676 7 6 0.000443321 0.000565253 -0.000599810 8 1 -0.000236749 -0.000243774 -0.000694275 9 6 0.000101987 0.000351244 0.000091593 10 1 -0.000451237 -0.000224099 -0.000017831 11 1 0.000036367 0.000047588 0.000728679 12 6 -0.000030260 0.000016954 -0.000020971 13 1 0.000433940 0.000393316 -0.000012979 14 1 -0.000014655 -0.000196727 -0.000570070 15 1 0.000252374 -0.000417344 0.000244842 16 8 -0.000016154 -0.000254788 0.001044560 17 8 0.000023407 0.000116089 -0.000522323 18 8 -0.000136161 0.001011431 -0.000175279 19 8 -0.001303267 -0.001077626 0.002039863 20 1 0.001373210 -0.000293252 -0.001143305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039863 RMS 0.000558845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001774809 RMS 0.000376242 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= -2.35D-04 DEPred=-2.57D-04 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 8.92D-02 DXNew= 7.2772D-01 2.6750D-01 Trust test= 9.14D-01 RLast= 8.92D-02 DXMaxT set to 4.33D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00321 0.00351 0.00482 0.00516 Eigenvalues --- 0.00729 0.01238 0.03507 0.03831 0.04060 Eigenvalues --- 0.04812 0.04824 0.05210 0.05488 0.05534 Eigenvalues --- 0.05653 0.05852 0.07613 0.07814 0.08376 Eigenvalues --- 0.12233 0.15787 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16030 0.16325 0.17003 0.17331 Eigenvalues --- 0.19277 0.19623 0.21942 0.24812 0.25154 Eigenvalues --- 0.28151 0.29213 0.29581 0.30496 0.33913 Eigenvalues --- 0.34001 0.34008 0.34083 0.34173 0.34244 Eigenvalues --- 0.34276 0.34293 0.34502 0.35424 0.36277 Eigenvalues --- 0.36895 0.41017 0.53947 0.58698 RFO step: Lambda=-6.25142570D-05 EMin= 2.29875645D-03 Quartic linear search produced a step of -0.07313. Iteration 1 RMS(Cart)= 0.01191794 RMS(Int)= 0.00041604 Iteration 2 RMS(Cart)= 0.00040643 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05603 0.00048 0.00011 0.00099 0.00110 2.05713 R2 2.05658 0.00066 0.00014 0.00140 0.00154 2.05812 R3 2.05471 0.00059 0.00012 0.00124 0.00136 2.05607 R4 2.85107 0.00051 -0.00015 0.00192 0.00177 2.85284 R5 2.05424 0.00082 0.00007 0.00198 0.00205 2.05628 R6 2.89683 0.00049 -0.00038 0.00260 0.00222 2.89905 R7 2.75120 -0.00007 0.00039 -0.00122 -0.00082 2.75038 R8 2.06598 0.00072 0.00002 0.00190 0.00192 2.06791 R9 2.87103 0.00036 -0.00018 0.00160 0.00142 2.87245 R10 2.68536 -0.00017 0.00020 -0.00092 -0.00072 2.68464 R11 2.06055 0.00047 0.00011 0.00096 0.00107 2.06162 R12 2.06078 0.00072 0.00013 0.00159 0.00172 2.06250 R13 2.87580 0.00076 0.00002 0.00234 0.00237 2.87816 R14 2.05668 0.00058 0.00010 0.00129 0.00139 2.05808 R15 2.05989 0.00060 0.00011 0.00132 0.00143 2.06132 R16 2.05683 0.00054 0.00012 0.00114 0.00126 2.05809 R17 2.45831 0.00052 0.00076 -0.00121 -0.00045 2.45785 R18 2.69620 -0.00159 0.00102 -0.00662 -0.00560 2.69061 R19 1.81555 0.00177 0.00027 0.00239 0.00266 1.81821 A1 1.89591 0.00001 0.00006 -0.00046 -0.00040 1.89551 A2 1.89735 -0.00002 0.00010 -0.00050 -0.00040 1.89695 A3 1.90431 -0.00021 -0.00018 -0.00096 -0.00115 1.90316 A4 1.89482 -0.00011 0.00013 -0.00049 -0.00037 1.89445 A5 1.94284 0.00011 0.00002 0.00066 0.00068 1.94351 A6 1.92781 0.00021 -0.00011 0.00171 0.00159 1.92940 A7 1.94512 0.00014 0.00046 -0.00062 -0.00016 1.94496 A8 2.01213 -0.00012 -0.00009 -0.00139 -0.00148 2.01065 A9 1.86285 -0.00032 -0.00051 -0.00094 -0.00145 1.86140 A10 1.89275 -0.00011 0.00020 -0.00119 -0.00099 1.89176 A11 1.85521 0.00018 0.00032 0.00271 0.00303 1.85824 A12 1.88848 0.00027 -0.00039 0.00191 0.00152 1.89000 A13 1.87573 -0.00007 0.00034 -0.00062 -0.00027 1.87545 A14 2.00113 0.00003 -0.00031 -0.00026 -0.00058 2.00055 A15 1.91731 -0.00006 -0.00041 -0.00063 -0.00104 1.91627 A16 1.91879 0.00009 0.00056 0.00012 0.00067 1.91947 A17 1.90132 0.00022 0.00034 0.00266 0.00300 1.90432 A18 1.84809 -0.00021 -0.00050 -0.00106 -0.00156 1.84653 A19 1.88055 -0.00018 -0.00032 -0.00104 -0.00136 1.87919 A20 1.90038 0.00006 0.00011 0.00054 0.00065 1.90103 A21 1.97016 0.00006 -0.00009 0.00063 0.00054 1.97070 A22 1.86651 -0.00003 0.00009 -0.00095 -0.00086 1.86565 A23 1.92098 0.00011 0.00008 0.00044 0.00053 1.92151 A24 1.92192 -0.00002 0.00012 0.00027 0.00039 1.92230 A25 1.93908 0.00005 0.00004 0.00021 0.00025 1.93933 A26 1.93461 0.00011 0.00005 0.00056 0.00061 1.93522 A27 1.93336 0.00002 -0.00028 0.00076 0.00047 1.93383 A28 1.88808 -0.00007 0.00006 -0.00040 -0.00033 1.88775 A29 1.88466 -0.00006 0.00008 -0.00069 -0.00061 1.88406 A30 1.88203 -0.00006 0.00005 -0.00051 -0.00046 1.88157 A31 1.95926 -0.00033 -0.00116 0.00183 0.00067 1.95992 A32 1.89835 -0.00088 -0.00149 0.00067 -0.00083 1.89753 A33 1.77023 -0.00052 -0.00183 0.00181 -0.00001 1.77022 D1 -1.20780 0.00006 0.00060 -0.00141 -0.00082 -1.20861 D2 0.95928 -0.00008 0.00118 -0.00466 -0.00347 0.95580 D3 3.05688 -0.00004 0.00027 -0.00378 -0.00351 3.05337 D4 2.98323 0.00011 0.00063 -0.00063 0.00000 2.98323 D5 -1.13288 -0.00002 0.00122 -0.00387 -0.00266 -1.13554 D6 0.96472 0.00001 0.00031 -0.00300 -0.00269 0.96203 D7 0.87689 0.00004 0.00053 -0.00159 -0.00106 0.87583 D8 3.04396 -0.00010 0.00112 -0.00484 -0.00372 3.04024 D9 -1.14162 -0.00006 0.00021 -0.00396 -0.00375 -1.14538 D10 3.03336 -0.00013 0.00032 -0.00332 -0.00300 3.03036 D11 0.89468 -0.00023 -0.00044 -0.00284 -0.00328 0.89140 D12 -1.18363 0.00006 0.00071 -0.00084 -0.00013 -1.18376 D13 -1.05555 -0.00013 0.00104 -0.00617 -0.00513 -1.06068 D14 3.08895 -0.00022 0.00028 -0.00569 -0.00541 3.08354 D15 1.01065 0.00006 0.00142 -0.00369 -0.00227 1.00838 D16 0.94985 0.00016 0.00131 -0.00261 -0.00130 0.94856 D17 -1.18883 0.00006 0.00055 -0.00213 -0.00158 -1.19041 D18 3.01605 0.00035 0.00170 -0.00013 0.00156 3.01762 D19 2.84907 0.00010 -0.00099 0.00572 0.00473 2.85380 D20 0.77113 0.00001 -0.00143 0.00554 0.00411 0.77524 D21 -1.25878 -0.00008 -0.00163 0.00460 0.00296 -1.25582 D22 0.79997 0.00003 0.00117 0.00068 0.00186 0.80183 D23 -1.21850 0.00013 0.00118 0.00208 0.00326 -1.21524 D24 2.92472 0.00008 0.00100 0.00092 0.00193 2.92665 D25 -1.31525 0.00002 0.00053 0.00158 0.00211 -1.31314 D26 2.94946 0.00012 0.00053 0.00297 0.00351 2.95297 D27 0.80950 0.00007 0.00036 0.00182 0.00218 0.81168 D28 2.91667 -0.00018 0.00012 -0.00102 -0.00090 2.91576 D29 0.89820 -0.00007 0.00013 0.00037 0.00049 0.89869 D30 -1.24177 -0.00012 -0.00005 -0.00079 -0.00084 -1.24260 D31 -1.17610 -0.00003 -0.00011 0.00010 -0.00001 -1.17611 D32 0.87422 -0.00001 0.00027 0.00054 0.00082 0.87504 D33 2.93715 0.00010 0.00082 0.00146 0.00228 2.93943 D34 1.05037 0.00008 0.00049 -0.00180 -0.00131 1.04906 D35 -1.04955 0.00005 0.00035 -0.00181 -0.00146 -1.05101 D36 -3.13806 0.00005 0.00044 -0.00203 -0.00160 -3.13965 D37 -3.13104 -0.00003 0.00008 -0.00239 -0.00231 -3.13335 D38 1.05223 -0.00006 -0.00006 -0.00240 -0.00246 1.04977 D39 -1.03628 -0.00006 0.00003 -0.00262 -0.00260 -1.03888 D40 -1.07752 -0.00002 0.00032 -0.00312 -0.00280 -1.08032 D41 3.10576 -0.00004 0.00018 -0.00313 -0.00296 3.10280 D42 1.01724 -0.00004 0.00026 -0.00335 -0.00309 1.01415 D43 -1.86686 0.00038 -0.00229 0.07348 0.07119 -1.79567 Item Value Threshold Converged? Maximum Force 0.001775 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.069044 0.001800 NO RMS Displacement 0.011982 0.001200 NO Predicted change in Energy=-3.293992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.572116 1.160923 2.171488 2 6 0 -1.253677 0.419648 1.757957 3 1 0 -1.065746 -0.535679 2.246006 4 1 0 -2.274928 0.724830 1.976397 5 6 0 -1.035617 0.327563 0.266969 6 1 0 -1.373227 1.228830 -0.240755 7 6 0 0.407950 0.040317 -0.165577 8 1 0 0.401559 -0.113468 -1.248987 9 6 0 1.050493 -1.151977 0.524405 10 1 0 0.330707 -1.971632 0.507825 11 1 0 1.223667 -0.903101 1.572873 12 6 0 2.353555 -1.586484 -0.133575 13 1 0 3.087825 -0.782284 -0.118658 14 1 0 2.187134 -1.875686 -1.172094 15 1 0 2.782500 -2.442275 0.385808 16 8 0 -1.880222 -0.756726 -0.211843 17 8 0 -2.047500 -0.719422 -1.501142 18 8 0 1.232985 1.155469 0.141023 19 8 0 0.848853 2.249136 -0.685753 20 1 0 1.548972 2.244272 -1.345718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088587 0.000000 3 H 1.768525 1.089109 0.000000 4 H 1.768560 1.088028 1.767397 0.000000 5 C 2.129909 1.509660 2.159324 2.148454 0.000000 6 H 2.542697 2.159611 3.064640 2.445985 1.088139 7 C 2.770949 2.569996 2.884316 3.500634 1.534109 8 H 3.777798 3.473576 3.813951 4.274274 2.134972 9 C 3.270359 3.049731 2.796820 4.085231 2.570441 10 H 3.660022 3.129109 2.652040 4.027027 2.685359 11 H 2.800602 2.814455 2.414440 3.879840 2.885183 12 C 4.628295 4.540329 4.296303 5.587218 3.912863 13 H 4.734553 4.880059 4.785876 5.951451 4.287569 14 H 5.292824 5.068820 4.905125 6.048609 4.160689 15 H 5.236901 5.134601 4.680219 6.175606 4.718489 16 O 3.326978 2.378345 2.598702 2.671927 1.455439 17 O 4.381855 3.542507 3.877978 3.772381 2.290480 18 O 2.716838 3.056043 3.546139 3.982399 2.418232 19 O 3.371526 3.706667 4.473935 4.378191 2.855057 20 H 4.247752 4.562554 5.240740 5.288418 3.599255 6 7 8 9 10 6 H 0.000000 7 C 2.142617 0.000000 8 H 2.442982 1.094289 0.000000 9 C 3.482547 1.520034 2.155119 0.000000 10 H 3.702259 2.123058 2.558160 1.090963 0.000000 11 H 3.818146 2.139542 3.043399 1.091427 1.753130 12 C 4.671872 2.536314 2.687790 1.523057 2.156767 13 H 4.894944 2.803678 2.990148 2.168162 3.067365 14 H 4.814725 2.801721 2.509901 2.166521 2.505524 15 H 5.580292 3.479335 3.710091 2.164238 2.499536 16 O 2.049466 2.423458 2.587658 3.047520 2.623381 17 O 2.416382 2.896579 2.535478 3.726594 3.355570 18 O 2.635049 1.420652 2.057571 2.346187 3.275272 19 O 2.485294 2.311680 2.469656 3.615621 4.416785 20 H 3.285014 2.748106 2.623900 3.909009 4.763784 11 12 13 14 15 11 H 0.000000 12 C 2.157690 0.000000 13 H 2.520111 1.089089 0.000000 14 H 3.067414 1.090805 1.765361 0.000000 15 H 2.491614 1.089096 1.761612 1.761403 0.000000 16 O 3.583402 4.315031 4.968987 4.326377 4.993920 17 O 4.492643 4.689490 5.318532 4.401970 5.464220 18 O 2.507586 2.974792 2.694949 3.438397 3.924879 19 O 3.895957 4.157044 3.811050 4.363678 5.186191 20 H 4.304643 4.097724 3.610234 4.172703 5.146212 16 17 18 19 20 16 O 0.000000 17 O 1.300640 0.000000 18 O 3.670567 4.119891 0.000000 19 O 4.087499 4.226825 1.423807 0.000000 20 H 4.695853 4.662858 1.869690 0.962156 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.570917 1.152080 2.173147 2 6 0 -1.254435 0.411372 1.761838 3 1 0 -1.064366 -0.544565 2.247861 4 1 0 -2.274645 0.716382 1.985319 5 6 0 -1.043206 0.321080 0.269758 6 1 0 -1.383048 1.222995 -0.235321 7 6 0 0.398338 0.034227 -0.169737 8 1 0 0.386976 -0.118239 -1.253293 9 6 0 1.043915 -1.158965 0.515848 10 1 0 0.323980 -1.978532 0.501565 11 1 0 1.221908 -0.911379 1.563815 12 6 0 2.343910 -1.592792 -0.148614 13 1 0 3.078320 -0.788678 -0.136079 14 1 0 2.172712 -1.880714 -1.186711 15 1 0 2.775143 -2.449252 0.367760 16 8 0 -1.890099 -0.762548 -0.206503 17 8 0 -2.063270 -0.723660 -1.494977 18 8 0 1.224877 1.148929 0.134441 19 8 0 0.837073 2.243637 -0.689239 20 1 0 1.534165 2.239511 -1.352405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6955720 1.2106288 1.0084388 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 505.4171635848 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 = 505.4049991969 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000084 -0.000626 -0.001556 Ang= 0.19 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) = -497.863885675 A.U. after 15 cycles NFock= 15 Conv=0.31D-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 0.000079122 0.000084592 0.000024704 2 6 0.000010043 -0.000122152 -0.000040509 3 1 0.000010178 -0.000099337 0.000025252 4 1 -0.000082802 0.000035708 0.000000548 5 6 -0.000129108 -0.000019561 -0.000226814 6 1 0.000059793 0.000072135 -0.000040957 7 6 0.000061694 -0.000229078 0.000307488 8 1 -0.000037650 -0.000098911 -0.000151606 9 6 0.000016799 -0.000026794 -0.000013278 10 1 -0.000082749 -0.000105239 -0.000024901 11 1 0.000003869 0.000036413 0.000050928 12 6 -0.000094918 0.000107489 -0.000022576 13 1 0.000060213 0.000088546 0.000019825 14 1 -0.000026032 -0.000047452 -0.000096536 15 1 -0.000002228 -0.000075014 0.000076579 16 8 0.000037473 -0.000177150 0.001075261 17 8 0.000022403 0.000166159 -0.000810903 18 8 -0.000161429 0.000125118 -0.000030389 19 8 -0.000110371 0.000029920 0.000374046 20 1 0.000365698 0.000254609 -0.000496161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001075261 RMS 0.000220179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000805444 RMS 0.000156865 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= -2.88D-05 DEPred=-3.29D-05 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 7.2772D-01 2.2227D-01 Trust test= 8.74D-01 RLast= 7.41D-02 DXMaxT set to 4.33D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00227 0.00320 0.00350 0.00505 0.00592 Eigenvalues --- 0.00729 0.01238 0.03504 0.03838 0.04062 Eigenvalues --- 0.04811 0.04840 0.05063 0.05483 0.05529 Eigenvalues --- 0.05635 0.05854 0.07600 0.07802 0.08371 Eigenvalues --- 0.12231 0.15232 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16090 0.16247 0.16973 0.17341 Eigenvalues --- 0.19296 0.19641 0.21940 0.23971 0.25975 Eigenvalues --- 0.28405 0.29214 0.30011 0.31608 0.33817 Eigenvalues --- 0.33987 0.34002 0.34062 0.34164 0.34238 Eigenvalues --- 0.34271 0.34278 0.34339 0.34672 0.36169 Eigenvalues --- 0.37749 0.41924 0.51730 0.59209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.01450261D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89366 0.10634 Iteration 1 RMS(Cart)= 0.00343841 RMS(Int)= 0.00001245 Iteration 2 RMS(Cart)= 0.00001190 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05713 0.00012 -0.00012 0.00052 0.00041 2.05754 R2 2.05812 0.00010 -0.00016 0.00059 0.00042 2.05854 R3 2.05607 0.00009 -0.00015 0.00051 0.00037 2.05644 R4 2.85284 0.00000 -0.00019 0.00030 0.00011 2.85296 R5 2.05628 0.00006 -0.00022 0.00059 0.00037 2.05665 R6 2.89905 -0.00002 -0.00024 0.00029 0.00005 2.89910 R7 2.75038 -0.00011 0.00009 -0.00045 -0.00037 2.75001 R8 2.06791 0.00016 -0.00020 0.00082 0.00062 2.06852 R9 2.87245 -0.00004 -0.00015 0.00008 -0.00007 2.87238 R10 2.68464 0.00034 0.00008 0.00055 0.00063 2.68527 R11 2.06162 0.00013 -0.00011 0.00057 0.00045 2.06207 R12 2.06250 0.00006 -0.00018 0.00052 0.00034 2.06283 R13 2.87816 -0.00006 -0.00025 0.00027 0.00001 2.87818 R14 2.05808 0.00011 -0.00015 0.00056 0.00042 2.05849 R15 2.06132 0.00011 -0.00015 0.00058 0.00042 2.06175 R16 2.05809 0.00009 -0.00013 0.00050 0.00037 2.05846 R17 2.45785 0.00081 0.00005 0.00110 0.00115 2.45900 R18 2.69061 0.00022 0.00060 -0.00064 -0.00005 2.69056 R19 1.81821 0.00060 -0.00028 0.00157 0.00129 1.81950 A1 1.89551 0.00003 0.00004 0.00010 0.00014 1.89565 A2 1.89695 0.00002 0.00004 0.00000 0.00004 1.89699 A3 1.90316 -0.00002 0.00012 -0.00042 -0.00030 1.90287 A4 1.89445 0.00002 0.00004 0.00006 0.00010 1.89455 A5 1.94351 -0.00002 -0.00007 0.00004 -0.00003 1.94348 A6 1.92940 -0.00002 -0.00017 0.00022 0.00005 1.92945 A7 1.94496 0.00006 0.00002 0.00067 0.00069 1.94565 A8 2.01065 -0.00002 0.00016 -0.00070 -0.00054 2.01010 A9 1.86140 -0.00007 0.00015 -0.00095 -0.00079 1.86061 A10 1.89176 -0.00005 0.00011 -0.00046 -0.00035 1.89141 A11 1.85824 0.00004 -0.00032 0.00145 0.00112 1.85936 A12 1.89000 0.00004 -0.00016 0.00016 -0.00001 1.88999 A13 1.87545 0.00002 0.00003 -0.00012 -0.00009 1.87536 A14 2.00055 -0.00009 0.00006 -0.00071 -0.00065 1.99991 A15 1.91627 0.00001 0.00011 -0.00013 -0.00002 1.91625 A16 1.91947 -0.00001 -0.00007 -0.00008 -0.00015 1.91931 A17 1.90432 0.00000 -0.00032 0.00118 0.00086 1.90518 A18 1.84653 0.00006 0.00017 -0.00003 0.00014 1.84667 A19 1.87919 0.00003 0.00014 -0.00019 -0.00004 1.87914 A20 1.90103 0.00001 -0.00007 -0.00001 -0.00008 1.90095 A21 1.97070 -0.00008 -0.00006 -0.00030 -0.00036 1.97034 A22 1.86565 0.00000 0.00009 0.00008 0.00017 1.86583 A23 1.92151 0.00002 -0.00006 0.00026 0.00020 1.92171 A24 1.92230 0.00003 -0.00004 0.00017 0.00013 1.92243 A25 1.93933 -0.00002 -0.00003 0.00000 -0.00003 1.93930 A26 1.93522 0.00001 -0.00006 0.00024 0.00017 1.93539 A27 1.93383 -0.00007 -0.00005 -0.00042 -0.00047 1.93336 A28 1.88775 0.00002 0.00004 0.00021 0.00025 1.88800 A29 1.88406 0.00004 0.00006 0.00001 0.00007 1.88413 A30 1.88157 0.00002 0.00005 -0.00002 0.00003 1.88159 A31 1.95992 -0.00046 -0.00007 -0.00173 -0.00180 1.95813 A32 1.89753 0.00069 0.00009 0.00191 0.00200 1.89953 A33 1.77022 0.00049 0.00000 0.00232 0.00232 1.77254 D1 -1.20861 0.00002 0.00009 -0.00040 -0.00031 -1.20892 D2 0.95580 0.00000 0.00037 -0.00101 -0.00064 0.95516 D3 3.05337 -0.00002 0.00037 -0.00193 -0.00155 3.05182 D4 2.98323 0.00002 0.00000 -0.00027 -0.00027 2.98296 D5 -1.13554 -0.00001 0.00028 -0.00089 -0.00060 -1.13614 D6 0.96203 -0.00002 0.00029 -0.00180 -0.00151 0.96052 D7 0.87583 0.00002 0.00011 -0.00053 -0.00041 0.87541 D8 3.04024 -0.00001 0.00040 -0.00114 -0.00074 3.03950 D9 -1.14538 -0.00002 0.00040 -0.00206 -0.00166 -1.14703 D10 3.03036 -0.00007 0.00032 -0.00529 -0.00498 3.02539 D11 0.89140 -0.00002 0.00035 -0.00463 -0.00428 0.88712 D12 -1.18376 -0.00005 0.00001 -0.00402 -0.00401 -1.18777 D13 -1.06068 -0.00004 0.00055 -0.00529 -0.00475 -1.06543 D14 3.08354 0.00001 0.00058 -0.00462 -0.00405 3.07949 D15 1.00838 -0.00002 0.00024 -0.00402 -0.00378 1.00460 D16 0.94856 0.00000 0.00014 -0.00375 -0.00361 0.94495 D17 -1.19041 0.00006 0.00017 -0.00308 -0.00291 -1.19332 D18 3.01762 0.00003 -0.00017 -0.00248 -0.00264 3.01497 D19 2.85380 0.00005 -0.00050 0.00359 0.00308 2.85688 D20 0.77524 -0.00001 -0.00044 0.00255 0.00211 0.77735 D21 -1.25582 0.00001 -0.00031 0.00226 0.00194 -1.25388 D22 0.80183 0.00000 -0.00020 0.00207 0.00187 0.80370 D23 -1.21524 -0.00002 -0.00035 0.00208 0.00173 -1.21351 D24 2.92665 -0.00001 -0.00020 0.00208 0.00187 2.92852 D25 -1.31314 0.00004 -0.00022 0.00279 0.00256 -1.31058 D26 2.95297 0.00002 -0.00037 0.00280 0.00242 2.95539 D27 0.81168 0.00003 -0.00023 0.00279 0.00256 0.81424 D28 2.91576 0.00000 0.00010 0.00146 0.00155 2.91732 D29 0.89869 -0.00001 -0.00005 0.00146 0.00141 0.90010 D30 -1.24260 0.00000 0.00009 0.00146 0.00155 -1.24105 D31 -1.17611 -0.00004 0.00000 -0.00039 -0.00039 -1.17650 D32 0.87504 0.00000 -0.00009 0.00008 -0.00001 0.87503 D33 2.93943 0.00003 -0.00024 0.00056 0.00032 2.93975 D34 1.04906 0.00000 0.00014 -0.00086 -0.00072 1.04834 D35 -1.05101 -0.00002 0.00016 -0.00128 -0.00112 -1.05213 D36 -3.13965 -0.00001 0.00017 -0.00113 -0.00096 -3.14061 D37 -3.13335 0.00000 0.00025 -0.00112 -0.00087 -3.13422 D38 1.04977 -0.00002 0.00026 -0.00154 -0.00128 1.04849 D39 -1.03888 -0.00001 0.00028 -0.00139 -0.00111 -1.03999 D40 -1.08032 0.00003 0.00030 -0.00076 -0.00046 -1.08078 D41 3.10280 0.00000 0.00031 -0.00118 -0.00087 3.10193 D42 1.01415 0.00001 0.00033 -0.00103 -0.00070 1.01345 D43 -1.79567 -0.00013 -0.00757 -0.00531 -0.01288 -1.80855 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.014636 0.001800 NO RMS Displacement 0.003436 0.001200 NO Predicted change in Energy=-4.395622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.569076 1.156233 2.172539 2 6 0 -1.252637 0.416824 1.758404 3 1 0 -1.065759 -0.540060 2.244303 4 1 0 -2.273254 0.723479 1.978695 5 6 0 -1.036360 0.327507 0.266928 6 1 0 -1.373088 1.230176 -0.239307 7 6 0 0.406657 0.039505 -0.167043 8 1 0 0.398552 -0.117304 -1.250337 9 6 0 1.049462 -1.151384 0.525041 10 1 0 0.329903 -1.971573 0.509363 11 1 0 1.222159 -0.900646 1.573329 12 6 0 2.352991 -1.585853 -0.132056 13 1 0 3.086569 -0.780696 -0.118683 14 1 0 2.186973 -1.877752 -1.170120 15 1 0 2.782605 -2.440180 0.389589 16 8 0 -1.882025 -0.755737 -0.211789 17 8 0 -2.047218 -0.716919 -1.501924 18 8 0 1.232236 1.155528 0.136459 19 8 0 0.849295 2.249090 -0.690967 20 1 0 1.555183 2.252018 -1.345773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088802 0.000000 3 H 1.768970 1.089333 0.000000 4 H 1.768919 1.088221 1.767801 0.000000 5 C 2.129905 1.509720 2.159525 2.148685 0.000000 6 H 2.543403 2.160301 3.065372 2.446748 1.088334 7 C 2.769978 2.569624 2.884180 3.500562 1.534136 8 H 3.778132 3.473362 3.812537 4.274589 2.135164 9 C 3.264814 3.046329 2.793518 4.082728 2.569901 10 H 3.654790 3.125536 2.647097 4.024757 2.685371 11 H 2.792549 2.809732 2.411389 3.875567 2.883739 12 C 4.622626 4.537081 4.292857 5.584839 3.912523 13 H 4.729178 4.877111 4.783663 5.948885 4.286647 14 H 5.289067 5.066778 4.901833 6.047732 4.161507 15 H 5.229423 5.130234 4.675503 6.172172 4.718011 16 O 3.326332 2.377538 2.597151 2.671958 1.455245 17 O 4.381242 3.542100 3.876694 3.773665 2.289432 18 O 2.718519 3.057938 3.549480 3.983586 2.418505 19 O 3.377244 3.711434 4.479130 4.382339 2.857576 20 H 4.253438 4.570307 5.249160 5.295795 3.608412 6 7 8 9 10 6 H 0.000000 7 C 2.142524 0.000000 8 H 2.444707 1.094615 0.000000 9 C 3.482069 1.519998 2.155220 0.000000 10 H 3.702956 2.123170 2.557258 1.091202 0.000000 11 H 3.815935 2.139585 3.043854 1.091605 1.753576 12 C 4.671744 2.535987 2.688312 1.523065 2.157101 13 H 4.893536 2.803033 2.991013 2.168316 3.067871 14 H 4.816602 2.802064 2.510788 2.166820 2.505628 15 H 5.580036 3.479053 3.710636 2.164053 2.499937 16 O 2.050275 2.423320 2.585965 3.048454 2.625061 17 O 2.416575 2.894061 2.530737 3.726497 3.357102 18 O 2.633341 1.420986 2.058721 2.346539 3.275977 19 O 2.486195 2.313589 2.473032 3.616901 4.418661 20 H 3.292901 2.757486 2.638292 3.916483 4.773003 11 12 13 14 15 11 H 0.000000 12 C 2.157922 0.000000 13 H 2.520578 1.089309 0.000000 14 H 3.067916 1.091029 1.765877 0.000000 15 H 2.491264 1.089291 1.761994 1.761759 0.000000 16 O 3.583797 4.316343 4.969529 4.328286 4.995776 17 O 4.492189 4.689716 5.317254 4.402954 5.465770 18 O 2.508496 2.973780 2.693067 3.437944 3.923880 19 O 3.897038 4.156956 3.809529 4.364607 5.185996 20 H 4.309449 4.103519 3.612235 4.181508 5.151191 16 17 18 19 20 16 O 0.000000 17 O 1.301248 0.000000 18 O 3.670536 4.116452 0.000000 19 O 4.088852 4.224293 1.423783 0.000000 20 H 4.706051 4.670788 1.871790 0.962838 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.567243 1.135570 2.181285 2 6 0 -1.253235 0.399583 1.765080 3 1 0 -1.065147 -0.560736 2.243681 4 1 0 -2.272624 0.705630 1.991810 5 6 0 -1.043415 0.320189 0.272121 6 1 0 -1.381487 1.226563 -0.226541 7 6 0 0.397473 0.033874 -0.169962 8 1 0 0.384598 -0.115581 -1.254250 9 6 0 1.042154 -1.162241 0.511280 10 1 0 0.321794 -1.981675 0.493125 11 1 0 1.219556 -0.918766 1.560494 12 6 0 2.342470 -1.593386 -0.154317 13 1 0 3.076825 -0.788979 -0.138630 14 1 0 2.171753 -1.878095 -1.193615 15 1 0 2.773537 -2.451604 0.359684 16 8 0 -1.892097 -0.759046 -0.210299 17 8 0 -2.062767 -0.711338 -1.499423 18 8 0 1.225350 1.147092 0.137557 19 8 0 0.839864 2.246572 -0.680795 20 1 0 1.542949 2.253321 -1.338581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6954013 1.2101950 1.0087765 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 505.3813038812 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 = 505.3691417869 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002549 0.000048 0.000478 Ang= -0.30 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) = -497.863889185 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 -0.000021091 -0.000007869 0.000017904 2 6 -0.000002541 0.000048863 0.000067324 3 1 -0.000029567 0.000050340 -0.000051576 4 1 0.000039085 -0.000001501 -0.000010431 5 6 -0.000011173 -0.000038232 0.000022842 6 1 -0.000005344 -0.000072196 0.000025865 7 6 -0.000007379 -0.000036443 -0.000034043 8 1 0.000021271 0.000050193 0.000063634 9 6 0.000079418 0.000030396 0.000007564 10 1 0.000016725 0.000016811 -0.000023748 11 1 0.000012989 -0.000021640 -0.000067648 12 6 0.000003202 -0.000001571 -0.000006666 13 1 -0.000044597 -0.000031469 0.000006041 14 1 -0.000002369 0.000012821 0.000045351 15 1 -0.000014390 0.000016022 -0.000011170 16 8 0.000065752 0.000097050 0.000294029 17 8 -0.000086096 -0.000042856 -0.000372631 18 8 0.000077680 -0.000018292 0.000003307 19 8 -0.000037435 0.000022850 -0.000082120 20 1 -0.000054141 -0.000073276 0.000106171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372631 RMS 0.000074775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378738 RMS 0.000059058 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= -3.51D-06 DEPred=-4.40D-06 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 7.2772D-01 6.0003D-02 Trust test= 7.99D-01 RLast= 2.00D-02 DXMaxT set to 4.33D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00240 0.00320 0.00350 0.00497 0.00593 Eigenvalues --- 0.00727 0.01239 0.03506 0.03813 0.04096 Eigenvalues --- 0.04816 0.04842 0.05420 0.05488 0.05532 Eigenvalues --- 0.05698 0.05857 0.07587 0.07805 0.08393 Eigenvalues --- 0.12216 0.15705 0.15983 0.16000 0.16000 Eigenvalues --- 0.16066 0.16085 0.16335 0.16989 0.17371 Eigenvalues --- 0.19298 0.19803 0.21968 0.24835 0.26897 Eigenvalues --- 0.29036 0.29237 0.29966 0.32419 0.33811 Eigenvalues --- 0.33965 0.34002 0.34098 0.34148 0.34221 Eigenvalues --- 0.34248 0.34304 0.34451 0.35376 0.36524 Eigenvalues --- 0.37911 0.42580 0.49562 0.57951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.46676717D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.79820 0.18532 0.01648 Iteration 1 RMS(Cart)= 0.00190286 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000151 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 2.05754 -0.00001 -0.00010 0.00010 0.00000 2.05754 R2 2.05854 -0.00007 -0.00011 -0.00003 -0.00014 2.05840 R3 2.05644 -0.00004 -0.00010 0.00003 -0.00007 2.05637 R4 2.85296 0.00003 -0.00005 0.00011 0.00006 2.85302 R5 2.05665 -0.00007 -0.00011 -0.00005 -0.00016 2.05650 R6 2.89910 0.00005 -0.00005 0.00016 0.00011 2.89920 R7 2.75001 0.00000 0.00009 -0.00008 0.00000 2.75002 R8 2.06852 -0.00007 -0.00016 0.00002 -0.00013 2.06839 R9 2.87238 -0.00002 -0.00001 -0.00007 -0.00008 2.87230 R10 2.68527 -0.00006 -0.00012 0.00010 -0.00002 2.68526 R11 2.06207 -0.00002 -0.00011 0.00009 -0.00002 2.06205 R12 2.06283 -0.00007 -0.00010 -0.00005 -0.00015 2.06269 R13 2.87818 -0.00006 -0.00004 -0.00016 -0.00020 2.87798 R14 2.05849 -0.00005 -0.00011 0.00001 -0.00010 2.05840 R15 2.06175 -0.00005 -0.00011 0.00002 -0.00008 2.06166 R16 2.05846 -0.00002 -0.00010 0.00006 -0.00003 2.05843 R17 2.45900 0.00038 -0.00022 0.00088 0.00065 2.45965 R18 2.69056 -0.00003 0.00010 0.00000 0.00011 2.69066 R19 1.81950 -0.00011 -0.00030 0.00023 -0.00007 1.81943 A1 1.89565 0.00000 -0.00002 0.00014 0.00012 1.89577 A2 1.89699 -0.00002 0.00000 -0.00005 -0.00006 1.89694 A3 1.90287 0.00005 0.00008 0.00018 0.00026 1.90312 A4 1.89455 0.00001 -0.00001 -0.00001 -0.00003 1.89453 A5 1.94348 -0.00003 0.00000 -0.00017 -0.00018 1.94331 A6 1.92945 -0.00001 -0.00004 -0.00008 -0.00011 1.92934 A7 1.94565 -0.00003 -0.00014 -0.00012 -0.00026 1.94539 A8 2.01010 0.00004 0.00013 0.00018 0.00032 2.01042 A9 1.86061 0.00000 0.00018 0.00000 0.00019 1.86080 A10 1.89141 -0.00002 0.00009 -0.00031 -0.00022 1.89118 A11 1.85936 -0.00002 -0.00028 -0.00002 -0.00029 1.85907 A12 1.88999 0.00001 -0.00002 0.00027 0.00024 1.89024 A13 1.87536 -0.00003 0.00002 -0.00015 -0.00013 1.87523 A14 1.99991 0.00012 0.00014 0.00043 0.00057 2.00048 A15 1.91625 -0.00005 0.00002 -0.00019 -0.00017 1.91608 A16 1.91931 -0.00003 0.00002 -0.00008 -0.00006 1.91925 A17 1.90518 0.00000 -0.00022 -0.00012 -0.00034 1.90484 A18 1.84667 -0.00001 0.00000 0.00009 0.00009 1.84676 A19 1.87914 -0.00001 0.00003 -0.00014 -0.00011 1.87904 A20 1.90095 0.00001 0.00001 0.00014 0.00014 1.90110 A21 1.97034 0.00002 0.00006 -0.00006 0.00001 1.97035 A22 1.86583 0.00001 -0.00002 0.00019 0.00016 1.86599 A23 1.92171 -0.00001 -0.00005 -0.00008 -0.00013 1.92158 A24 1.92243 -0.00002 -0.00003 -0.00003 -0.00007 1.92236 A25 1.93930 -0.00002 0.00000 -0.00009 -0.00009 1.93921 A26 1.93539 -0.00001 -0.00004 0.00000 -0.00004 1.93535 A27 1.93336 0.00000 0.00009 -0.00014 -0.00006 1.93330 A28 1.88800 0.00001 -0.00004 0.00013 0.00008 1.88808 A29 1.88413 0.00001 0.00000 0.00008 0.00007 1.88420 A30 1.88159 0.00001 0.00000 0.00004 0.00004 1.88163 A31 1.95813 0.00017 0.00035 -0.00005 0.00030 1.95842 A32 1.89953 -0.00020 -0.00039 -0.00007 -0.00046 1.89906 A33 1.77254 -0.00015 -0.00047 -0.00010 -0.00057 1.77197 D1 -1.20892 -0.00001 0.00008 -0.00087 -0.00079 -1.20971 D2 0.95516 -0.00002 0.00019 -0.00124 -0.00105 0.95411 D3 3.05182 0.00002 0.00037 -0.00079 -0.00041 3.05140 D4 2.98296 -0.00002 0.00005 -0.00105 -0.00100 2.98196 D5 -1.13614 -0.00003 0.00017 -0.00143 -0.00126 -1.13740 D6 0.96052 0.00001 0.00035 -0.00097 -0.00062 0.95990 D7 0.87541 -0.00001 0.00010 -0.00087 -0.00077 0.87465 D8 3.03950 -0.00002 0.00021 -0.00124 -0.00103 3.03847 D9 -1.14703 0.00002 0.00040 -0.00079 -0.00039 -1.14742 D10 3.02539 0.00005 0.00105 0.00206 0.00311 3.02850 D11 0.88712 0.00003 0.00092 0.00199 0.00290 0.89003 D12 -1.18777 0.00001 0.00081 0.00172 0.00253 -1.18524 D13 -1.06543 0.00003 0.00104 0.00178 0.00283 -1.06260 D14 3.07949 0.00001 0.00091 0.00171 0.00262 3.08211 D15 1.00460 -0.00001 0.00080 0.00145 0.00225 1.00685 D16 0.94495 0.00001 0.00075 0.00174 0.00249 0.94744 D17 -1.19332 -0.00001 0.00061 0.00167 0.00228 -1.19104 D18 3.01497 -0.00003 0.00051 0.00140 0.00191 3.01688 D19 2.85688 -0.00003 -0.00070 0.00056 -0.00014 2.85674 D20 0.77735 0.00001 -0.00049 0.00070 0.00021 0.77756 D21 -1.25388 0.00003 -0.00044 0.00094 0.00050 -1.25338 D22 0.80370 0.00002 -0.00041 0.00037 -0.00004 0.80367 D23 -1.21351 0.00000 -0.00040 0.00015 -0.00025 -1.21376 D24 2.92852 0.00001 -0.00041 0.00014 -0.00027 2.92825 D25 -1.31058 -0.00001 -0.00055 0.00033 -0.00022 -1.31080 D26 2.95539 -0.00002 -0.00055 0.00011 -0.00044 2.95496 D27 0.81424 -0.00002 -0.00055 0.00009 -0.00046 0.81378 D28 2.91732 0.00001 -0.00030 0.00046 0.00016 2.91747 D29 0.90010 0.00000 -0.00029 0.00024 -0.00005 0.90005 D30 -1.24105 0.00000 -0.00030 0.00022 -0.00008 -1.24113 D31 -1.17650 0.00007 0.00008 0.00087 0.00095 -1.17555 D32 0.87503 0.00000 -0.00001 0.00050 0.00049 0.87552 D33 2.93975 -0.00004 -0.00010 0.00040 0.00030 2.94005 D34 1.04834 0.00001 0.00017 0.00002 0.00018 1.04852 D35 -1.05213 0.00001 0.00025 -0.00008 0.00017 -1.05197 D36 -3.14061 0.00001 0.00022 -0.00004 0.00018 -3.14043 D37 -3.13422 0.00000 0.00021 -0.00026 -0.00004 -3.13426 D38 1.04849 0.00000 0.00030 -0.00036 -0.00006 1.04843 D39 -1.03999 0.00000 0.00027 -0.00031 -0.00004 -1.04003 D40 -1.08078 -0.00001 0.00014 -0.00010 0.00004 -1.08074 D41 3.10193 0.00000 0.00022 -0.00020 0.00002 3.10196 D42 1.01345 0.00000 0.00019 -0.00015 0.00004 1.01349 D43 -1.80855 0.00003 0.00143 -0.00022 0.00120 -1.80735 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.006468 0.001800 NO RMS Displacement 0.001903 0.001200 NO Predicted change in Energy=-5.868212D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.569477 1.158816 2.171623 2 6 0 -1.253099 0.419063 1.758201 3 1 0 -1.067025 -0.537145 2.245565 4 1 0 -2.273664 0.726524 1.977426 5 6 0 -1.036247 0.327125 0.266936 6 1 0 -1.373140 1.228809 -0.240766 7 6 0 0.407004 0.039174 -0.166490 8 1 0 0.399381 -0.116363 -1.249899 9 6 0 1.049834 -1.152362 0.524365 10 1 0 0.330335 -1.972566 0.507560 11 1 0 1.222526 -0.902862 1.572869 12 6 0 2.353307 -1.586074 -0.133098 13 1 0 3.086815 -0.780941 -0.118674 14 1 0 2.187318 -1.876737 -1.171466 15 1 0 2.782795 -2.441017 0.387605 16 8 0 -1.881688 -0.756878 -0.210464 17 8 0 -2.046634 -0.720342 -1.501046 18 8 0 1.232383 1.155012 0.138187 19 8 0 0.848577 2.249134 -0.688194 20 1 0 1.553864 2.251884 -1.343591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088802 0.000000 3 H 1.768985 1.089257 0.000000 4 H 1.768853 1.088184 1.767692 0.000000 5 C 2.130122 1.509752 2.159371 2.148604 0.000000 6 H 2.543697 2.160085 3.064986 2.446142 1.088252 7 C 2.770178 2.569960 2.884946 3.500687 1.534193 8 H 3.777775 3.473621 3.813879 4.274489 2.135064 9 C 3.267594 3.048808 2.796804 4.085002 2.570387 10 H 3.658459 3.129098 2.652114 4.028201 2.685894 11 H 2.796479 2.812570 2.414189 3.878389 2.884508 12 C 4.624806 4.539136 4.296156 5.586706 3.912728 13 H 4.730390 4.878271 4.785755 5.949859 4.286741 14 H 5.290628 5.068542 4.905237 6.049202 4.161416 15 H 5.232518 5.132936 4.679515 6.174838 4.718290 16 O 3.326578 2.377732 2.596928 2.672264 1.455247 17 O 4.381978 3.542688 3.876892 3.774220 2.289941 18 O 2.716905 3.056744 3.548480 3.982307 2.418400 19 O 3.373162 3.708241 4.476586 4.378615 2.856389 20 H 4.249718 4.567208 5.246883 5.292055 3.606545 6 7 8 9 10 6 H 0.000000 7 C 2.142350 0.000000 8 H 2.443291 1.094544 0.000000 9 C 3.482270 1.519957 2.155086 0.000000 10 H 3.702785 2.123044 2.557131 1.091190 0.000000 11 H 3.817168 2.139597 3.043709 1.091528 1.753612 12 C 4.671357 2.535871 2.687959 1.522959 2.156904 13 H 4.893384 2.802903 2.990591 2.168120 3.067625 14 H 4.815338 2.801823 2.510336 2.166664 2.505334 15 H 5.579809 3.478901 3.710269 2.163906 2.499679 16 O 2.049998 2.423581 2.587269 3.047984 2.624214 17 O 2.416835 2.894520 2.531967 3.725192 3.354481 18 O 2.633971 1.420976 2.058414 2.346579 3.275953 19 O 2.485415 2.313241 2.472421 3.616764 4.418275 20 H 3.290936 2.756255 2.636323 3.915635 4.771766 11 12 13 14 15 11 H 0.000000 12 C 2.157723 0.000000 13 H 2.520269 1.089257 0.000000 14 H 3.067675 1.090984 1.765852 0.000000 15 H 2.491027 1.089274 1.761986 1.761734 0.000000 16 O 3.582978 4.316102 4.969409 4.328328 4.995139 17 O 4.491066 4.688311 5.316665 4.401389 5.463618 18 O 2.508635 2.973822 2.693104 3.437818 3.923953 19 O 3.897091 4.157062 3.809911 4.364469 5.186141 20 H 4.309053 4.102965 3.612255 4.180478 5.150789 16 17 18 19 20 16 O 0.000000 17 O 1.301593 0.000000 18 O 3.670739 4.117766 0.000000 19 O 4.088849 4.226200 1.423839 0.000000 20 H 4.705278 4.671457 1.871402 0.962799 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.568252 1.146355 2.175650 2 6 0 -1.254224 0.408582 1.762585 3 1 0 -1.067098 -0.549373 2.246101 4 1 0 -2.273611 0.716279 1.986899 5 6 0 -1.043443 0.321273 0.270171 6 1 0 -1.381520 1.224909 -0.233254 7 6 0 0.397786 0.033385 -0.169974 8 1 0 0.385670 -0.118635 -1.253842 9 6 0 1.042259 -1.160979 0.514436 10 1 0 0.321925 -1.980455 0.497865 11 1 0 1.219390 -0.915037 1.563040 12 6 0 2.342674 -1.593772 -0.149654 13 1 0 3.076993 -0.789372 -0.135570 14 1 0 2.172247 -1.880915 -1.188283 15 1 0 2.773442 -2.450795 0.366551 16 8 0 -1.891814 -0.760392 -0.207336 17 8 0 -2.061901 -0.719523 -1.497120 18 8 0 1.225432 1.147462 0.134995 19 8 0 0.839346 2.244612 -0.686294 20 1 0 1.542000 2.248829 -1.344505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6952403 1.2106003 1.0085028 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 505.3740621635 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 = 505.3619006673 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001758 0.000119 -0.000087 Ang= 0.20 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) = -497.863889677 A.U. after 13 cycles NFock= 13 Conv=0.63D-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 -0.000013233 -0.000018253 -0.000006460 2 6 0.000014768 0.000011180 0.000018886 3 1 0.000001296 0.000002045 -0.000011870 4 1 0.000013623 -0.000001478 -0.000003886 5 6 -0.000028152 -0.000030380 -0.000037205 6 1 -0.000002589 -0.000014658 0.000008276 7 6 -0.000008386 -0.000010604 -0.000001163 8 1 0.000005465 0.000005464 0.000017039 9 6 -0.000021836 0.000011547 0.000009420 10 1 0.000007692 0.000014367 -0.000000165 11 1 -0.000006734 -0.000005367 -0.000009528 12 6 0.000019766 -0.000006454 -0.000005252 13 1 -0.000009670 -0.000015237 -0.000001527 14 1 0.000002082 0.000004675 0.000017081 15 1 -0.000003544 0.000009217 -0.000009776 16 8 0.000030242 0.000043104 0.000050675 17 8 -0.000005996 0.000002228 -0.000032272 18 8 0.000008948 -0.000001644 0.000000145 19 8 0.000044735 0.000005959 -0.000053869 20 1 -0.000048477 -0.000005713 0.000051450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053869 RMS 0.000020177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070776 RMS 0.000013272 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= -4.92D-07 DEPred=-5.87D-07 R= 8.38D-01 Trust test= 8.38D-01 RLast= 8.50D-03 DXMaxT set to 4.33D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00266 0.00320 0.00350 0.00489 0.00596 Eigenvalues --- 0.00729 0.01250 0.03500 0.03849 0.04080 Eigenvalues --- 0.04824 0.04839 0.05457 0.05488 0.05533 Eigenvalues --- 0.05692 0.05874 0.07598 0.07802 0.08405 Eigenvalues --- 0.12206 0.15704 0.15853 0.16000 0.16003 Eigenvalues --- 0.16037 0.16085 0.16362 0.16923 0.17300 Eigenvalues --- 0.19326 0.20851 0.21944 0.24875 0.26842 Eigenvalues --- 0.28928 0.29520 0.29927 0.31939 0.33871 Eigenvalues --- 0.33954 0.34003 0.34075 0.34143 0.34243 Eigenvalues --- 0.34277 0.34295 0.34446 0.35119 0.36290 Eigenvalues --- 0.37937 0.42580 0.50894 0.52999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.09517864D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90777 0.06511 0.02241 0.00472 Iteration 1 RMS(Cart)= 0.00083400 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05754 -0.00002 -0.00002 -0.00004 -0.00006 2.05748 R2 2.05840 -0.00001 -0.00001 -0.00002 -0.00003 2.05837 R3 2.05637 -0.00001 -0.00001 -0.00003 -0.00004 2.05633 R4 2.85302 -0.00001 -0.00002 0.00002 0.00000 2.85302 R5 2.05650 -0.00002 -0.00001 -0.00004 -0.00005 2.05645 R6 2.89920 -0.00001 -0.00002 0.00000 -0.00002 2.89919 R7 2.75002 -0.00005 0.00001 -0.00015 -0.00013 2.74989 R8 2.06839 -0.00002 -0.00001 -0.00004 -0.00005 2.06833 R9 2.87230 -0.00002 0.00000 -0.00005 -0.00004 2.87226 R10 2.68526 0.00000 -0.00001 0.00002 0.00001 2.68526 R11 2.06205 -0.00002 -0.00002 -0.00003 -0.00004 2.06201 R12 2.06269 -0.00001 0.00000 -0.00003 -0.00004 2.06265 R13 2.87798 0.00001 0.00001 0.00002 0.00002 2.87800 R14 2.05840 -0.00002 -0.00001 -0.00004 -0.00005 2.05835 R15 2.06166 -0.00002 -0.00001 -0.00004 -0.00005 2.06161 R16 2.05843 -0.00001 -0.00001 -0.00002 -0.00003 2.05840 R17 2.45965 0.00003 -0.00009 0.00020 0.00011 2.45977 R18 2.69066 0.00000 0.00002 0.00000 0.00002 2.69068 R19 1.81943 -0.00007 -0.00004 -0.00008 -0.00012 1.81931 A1 1.89577 0.00000 -0.00001 0.00003 0.00001 1.89578 A2 1.89694 0.00000 0.00001 0.00000 0.00001 1.89695 A3 1.90312 0.00001 -0.00001 0.00007 0.00006 1.90318 A4 1.89453 0.00001 0.00000 0.00002 0.00002 1.89455 A5 1.94331 -0.00002 0.00001 -0.00012 -0.00011 1.94320 A6 1.92934 0.00000 0.00000 0.00000 0.00001 1.92934 A7 1.94539 0.00001 0.00001 0.00004 0.00005 1.94544 A8 2.01042 -0.00004 -0.00001 -0.00015 -0.00015 2.01027 A9 1.86080 0.00000 0.00001 -0.00003 -0.00002 1.86078 A10 1.89118 0.00001 0.00003 0.00006 0.00009 1.89127 A11 1.85907 -0.00001 -0.00002 -0.00004 -0.00005 1.85901 A12 1.89024 0.00002 -0.00003 0.00012 0.00009 1.89033 A13 1.87523 0.00001 0.00002 0.00006 0.00008 1.87531 A14 2.00048 -0.00002 -0.00003 -0.00003 -0.00006 2.00042 A15 1.91608 0.00001 0.00002 -0.00002 0.00000 1.91608 A16 1.91925 0.00001 0.00001 0.00004 0.00005 1.91930 A17 1.90484 -0.00001 -0.00001 -0.00008 -0.00009 1.90475 A18 1.84676 0.00001 0.00000 0.00002 0.00001 1.84677 A19 1.87904 -0.00001 0.00002 -0.00007 -0.00005 1.87898 A20 1.90110 0.00000 -0.00001 0.00003 0.00001 1.90111 A21 1.97035 0.00001 0.00001 0.00005 0.00005 1.97040 A22 1.86599 0.00000 -0.00002 0.00000 -0.00002 1.86597 A23 1.92158 0.00000 0.00000 -0.00001 0.00000 1.92158 A24 1.92236 0.00000 0.00000 0.00000 0.00001 1.92237 A25 1.93921 0.00000 0.00001 0.00001 0.00002 1.93923 A26 1.93535 0.00000 0.00000 -0.00002 -0.00002 1.93533 A27 1.93330 0.00001 0.00002 0.00001 0.00003 1.93333 A28 1.88808 0.00000 -0.00001 0.00001 -0.00001 1.88807 A29 1.88420 0.00000 -0.00001 0.00000 -0.00001 1.88420 A30 1.88163 0.00000 0.00000 -0.00001 -0.00001 1.88162 A31 1.95842 0.00000 0.00002 0.00003 0.00005 1.95848 A32 1.89906 -0.00001 -0.00001 -0.00005 -0.00006 1.89901 A33 1.77197 -0.00001 -0.00001 -0.00008 -0.00009 1.77188 D1 -1.20971 0.00000 0.00009 -0.00038 -0.00030 -1.21001 D2 0.95411 0.00000 0.00013 -0.00039 -0.00026 0.95385 D3 3.05140 0.00000 0.00010 -0.00034 -0.00025 3.05115 D4 2.98196 0.00000 0.00010 -0.00038 -0.00028 2.98168 D5 -1.13740 0.00000 0.00015 -0.00039 -0.00024 -1.13764 D6 0.95990 0.00000 0.00011 -0.00035 -0.00023 0.95966 D7 0.87465 0.00000 0.00009 -0.00033 -0.00025 0.87440 D8 3.03847 0.00000 0.00013 -0.00034 -0.00020 3.03826 D9 -1.14742 0.00000 0.00010 -0.00029 -0.00020 -1.14762 D10 3.02850 -0.00001 -0.00014 -0.00087 -0.00100 3.02749 D11 0.89003 -0.00001 -0.00014 -0.00095 -0.00109 0.88894 D12 -1.18524 -0.00001 -0.00012 -0.00094 -0.00107 -1.18631 D13 -1.06260 0.00000 -0.00011 -0.00087 -0.00098 -1.06358 D14 3.08211 -0.00001 -0.00011 -0.00095 -0.00106 3.08105 D15 1.00685 0.00000 -0.00009 -0.00095 -0.00104 1.00581 D16 0.94744 0.00000 -0.00013 -0.00082 -0.00095 0.94649 D17 -1.19104 0.00000 -0.00012 -0.00090 -0.00103 -1.19206 D18 3.01688 0.00000 -0.00011 -0.00090 -0.00101 3.01588 D19 2.85674 0.00001 -0.00009 0.00003 -0.00007 2.85667 D20 0.77756 0.00000 -0.00010 0.00001 -0.00009 0.77747 D21 -1.25338 -0.00002 -0.00011 -0.00010 -0.00021 -1.25359 D22 0.80367 0.00000 -0.00006 0.00036 0.00030 0.80397 D23 -1.21376 0.00000 -0.00004 0.00039 0.00035 -1.21341 D24 2.92825 0.00000 -0.00003 0.00033 0.00030 2.92854 D25 -1.31080 0.00000 -0.00006 0.00027 0.00021 -1.31059 D26 2.95496 0.00000 -0.00004 0.00030 0.00025 2.95521 D27 0.81378 0.00000 -0.00004 0.00024 0.00020 0.81398 D28 2.91747 0.00000 -0.00005 0.00033 0.00028 2.91775 D29 0.90005 0.00000 -0.00004 0.00036 0.00033 0.90037 D30 -1.24113 0.00000 -0.00003 0.00030 0.00027 -1.24086 D31 -1.17555 -0.00001 -0.00008 -0.00010 -0.00018 -1.17573 D32 0.87552 0.00000 -0.00005 -0.00009 -0.00014 0.87539 D33 2.94005 0.00001 -0.00005 -0.00007 -0.00012 2.93994 D34 1.04852 0.00000 0.00001 0.00006 0.00007 1.04860 D35 -1.05197 0.00000 0.00002 0.00006 0.00008 -1.05188 D36 -3.14043 0.00000 0.00002 0.00008 0.00009 -3.14034 D37 -3.13426 0.00000 0.00004 0.00000 0.00004 -3.13423 D38 1.04843 0.00000 0.00005 0.00000 0.00005 1.04848 D39 -1.04003 0.00000 0.00005 0.00001 0.00006 -1.03997 D40 -1.08074 0.00000 0.00002 -0.00001 0.00001 -1.08073 D41 3.10196 0.00000 0.00004 -0.00001 0.00002 3.10198 D42 1.01349 0.00000 0.00003 0.00001 0.00004 1.01353 D43 -1.80735 0.00000 -0.00010 0.00033 0.00023 -1.80711 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003195 0.001800 NO RMS Displacement 0.000834 0.001200 YES Predicted change in Energy=-4.381128D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.568855 1.157323 2.172252 2 6 0 -1.252881 0.418270 1.758327 3 1 0 -1.067234 -0.538423 2.244872 4 1 0 -2.273250 0.726068 1.977888 5 6 0 -1.036244 0.327285 0.266972 6 1 0 -1.372956 1.229352 -0.240111 7 6 0 0.406927 0.039208 -0.166603 8 1 0 0.399208 -0.116654 -1.249936 9 6 0 1.049822 -1.152055 0.524612 10 1 0 0.330397 -1.972298 0.507923 11 1 0 1.222344 -0.902296 1.573061 12 6 0 2.353421 -1.585854 -0.132572 13 1 0 3.086880 -0.780710 -0.118236 14 1 0 2.187580 -1.876740 -1.170873 15 1 0 2.782885 -2.440656 0.388344 16 8 0 -1.882034 -0.756094 -0.211012 17 8 0 -2.047260 -0.718651 -1.501593 18 8 0 1.232345 1.155167 0.137540 19 8 0 0.848475 2.248886 -0.689362 20 1 0 1.553598 2.251125 -1.344844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088772 0.000000 3 H 1.768957 1.089243 0.000000 4 H 1.768818 1.088164 1.767680 0.000000 5 C 2.130142 1.509751 2.159282 2.148591 0.000000 6 H 2.543867 2.160099 3.064904 2.446087 1.088225 7 C 2.769941 2.569825 2.884791 3.500566 1.534183 8 H 3.777768 3.473498 3.813401 4.274466 2.135092 9 C 3.266199 3.048017 2.796027 4.084380 2.570310 10 H 3.656934 3.128113 2.650729 4.027524 2.685860 11 H 2.794541 2.811575 2.413691 3.877452 2.884260 12 C 4.623519 4.538438 4.295373 5.586153 3.912744 13 H 4.729345 4.877762 4.785357 5.949378 4.286745 14 H 5.289608 5.067943 4.904306 6.048827 4.161510 15 H 5.230864 5.132028 4.678525 6.174082 4.718259 16 O 3.326492 2.377659 2.596661 2.672291 1.455177 17 O 4.382020 3.542698 3.876717 3.774265 2.289970 18 O 2.717421 3.057174 3.549248 3.982487 2.418395 19 O 3.374784 3.709182 4.477584 4.379311 2.856447 20 H 4.251020 4.567860 5.247513 5.292552 3.606438 6 7 8 9 10 6 H 0.000000 7 C 2.142388 0.000000 8 H 2.443777 1.094515 0.000000 9 C 3.482205 1.519934 2.155081 0.000000 10 H 3.702908 2.122969 2.556994 1.091168 0.000000 11 H 3.816687 2.139571 3.043698 1.091507 1.753565 12 C 4.671492 2.535907 2.688122 1.522972 2.156895 13 H 4.893397 2.802990 2.990868 2.168123 3.067597 14 H 4.815760 2.801811 2.510464 2.166640 2.505317 15 H 5.579868 3.478918 3.710372 2.163924 2.499670 16 O 2.049879 2.423597 2.586951 3.048559 2.625048 17 O 2.416763 2.894751 2.531983 3.726293 3.356045 18 O 2.633574 1.420979 2.058332 2.346574 3.275931 19 O 2.485162 2.313205 2.472219 3.616721 4.418177 20 H 3.290771 2.756026 2.635906 3.915391 4.771401 11 12 13 14 15 11 H 0.000000 12 C 2.157723 0.000000 13 H 2.520270 1.089231 0.000000 14 H 3.067636 1.090957 1.765805 0.000000 15 H 2.491062 1.089256 1.761947 1.761688 0.000000 16 O 3.583498 4.316681 4.969841 4.328850 4.995843 17 O 4.491941 4.689590 5.317605 4.402774 5.465113 18 O 2.508780 2.973713 2.693017 3.437569 3.923903 19 O 3.897215 4.156935 3.809868 4.364155 5.186058 20 H 4.309056 4.102649 3.612138 4.179889 5.150523 16 17 18 19 20 16 O 0.000000 17 O 1.301653 0.000000 18 O 3.670662 4.117494 0.000000 19 O 4.088325 4.225077 1.423848 0.000000 20 H 4.704520 4.670152 1.871307 0.962736 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.567459 1.141233 2.178300 2 6 0 -1.253659 0.404514 1.763813 3 1 0 -1.066499 -0.554559 2.245062 4 1 0 -2.272910 0.711842 1.989150 5 6 0 -1.043405 0.320426 0.271141 6 1 0 -1.381747 1.225055 -0.230261 7 6 0 0.397747 0.033592 -0.169908 8 1 0 0.385342 -0.117169 -1.253919 9 6 0 1.042885 -1.161266 0.512962 10 1 0 0.322925 -1.981022 0.495472 11 1 0 1.219999 -0.916538 1.561832 12 6 0 2.343434 -1.592692 -0.151783 13 1 0 3.077410 -0.788031 -0.136776 14 1 0 2.173022 -1.878599 -1.190726 15 1 0 2.774614 -2.450172 0.363280 16 8 0 -1.891838 -0.760223 -0.208337 17 8 0 -2.062517 -0.716619 -1.498014 18 8 0 1.225089 1.147649 0.135970 19 8 0 0.838342 2.245459 -0.684142 20 1 0 1.540679 2.250390 -1.342594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6954137 1.2103079 1.0085997 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 505.3736062082 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 = 505.3614443930 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000735 -0.000117 -0.000132 Ang= -0.09 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) = -497.863889722 A.U. after 8 cycles NFock= 8 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 -0.000000107 -0.000002839 -0.000001957 2 6 -0.000003337 0.000002110 0.000006951 3 1 -0.000002779 -0.000001279 -0.000000685 4 1 0.000001853 0.000001653 0.000001740 5 6 -0.000012457 -0.000015773 -0.000026983 6 1 0.000005419 0.000003898 0.000000137 7 6 0.000000144 -0.000002598 -0.000000616 8 1 -0.000001298 -0.000001984 -0.000000135 9 6 -0.000003998 0.000005246 -0.000003321 10 1 -0.000002194 -0.000001178 -0.000000557 11 1 -0.000001071 -0.000002210 -0.000000151 12 6 0.000002323 -0.000002623 0.000000377 13 1 -0.000000512 -0.000001957 -0.000000289 14 1 0.000000078 0.000000007 -0.000000713 15 1 -0.000002019 0.000000373 -0.000001474 16 8 0.000008832 0.000003644 -0.000001095 17 8 0.000008401 0.000007222 0.000024244 18 8 -0.000004141 0.000005473 0.000005892 19 8 0.000012731 -0.000000753 -0.000005740 20 1 -0.000005867 0.000003565 0.000004375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026983 RMS 0.000006483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025238 RMS 0.000005041 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= -4.47D-08 DEPred=-4.38D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.33D-03 DXMaxT set to 4.33D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00320 0.00326 0.00353 0.00465 0.00596 Eigenvalues --- 0.00731 0.01237 0.03476 0.03881 0.04143 Eigenvalues --- 0.04805 0.04827 0.05466 0.05495 0.05531 Eigenvalues --- 0.05735 0.05866 0.07596 0.07816 0.08404 Eigenvalues --- 0.12175 0.15319 0.15922 0.15999 0.16014 Eigenvalues --- 0.16063 0.16086 0.16360 0.16768 0.17308 Eigenvalues --- 0.19677 0.21220 0.21852 0.24826 0.27221 Eigenvalues --- 0.28865 0.29340 0.29880 0.31443 0.33388 Eigenvalues --- 0.33932 0.34005 0.34052 0.34123 0.34180 Eigenvalues --- 0.34250 0.34291 0.34344 0.34473 0.35554 Eigenvalues --- 0.37946 0.42636 0.50727 0.56561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.85841 0.14301 0.00041 -0.00283 0.00100 Iteration 1 RMS(Cart)= 0.00030082 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 0.00000 0.00001 -0.00003 -0.00002 2.05746 R2 2.05837 0.00000 0.00000 -0.00001 0.00000 2.05837 R3 2.05633 0.00000 0.00000 -0.00001 -0.00001 2.05632 R4 2.85302 0.00001 0.00000 0.00002 0.00002 2.85304 R5 2.05645 0.00000 0.00001 -0.00001 -0.00001 2.05644 R6 2.89919 0.00000 0.00000 -0.00001 -0.00001 2.89917 R7 2.74989 -0.00002 0.00002 -0.00011 -0.00009 2.74979 R8 2.06833 0.00000 0.00001 -0.00001 -0.00001 2.06833 R9 2.87226 0.00000 0.00000 -0.00003 -0.00002 2.87224 R10 2.68526 0.00001 0.00000 0.00001 0.00001 2.68527 R11 2.06201 0.00000 0.00001 -0.00001 0.00000 2.06201 R12 2.06265 0.00000 0.00000 -0.00001 -0.00001 2.06264 R13 2.87800 0.00000 -0.00001 0.00002 0.00001 2.87801 R14 2.05835 0.00000 0.00001 -0.00002 -0.00001 2.05834 R15 2.06161 0.00000 0.00001 -0.00002 -0.00001 2.06160 R16 2.05840 0.00000 0.00000 -0.00002 -0.00001 2.05838 R17 2.45977 -0.00003 -0.00001 0.00000 -0.00001 2.45976 R18 2.69068 0.00000 0.00000 -0.00001 -0.00001 2.69068 R19 1.81931 -0.00001 0.00002 -0.00005 -0.00003 1.81927 A1 1.89578 0.00000 0.00000 0.00001 0.00001 1.89579 A2 1.89695 0.00000 0.00000 0.00000 0.00000 1.89695 A3 1.90318 0.00000 -0.00001 0.00001 0.00000 1.90319 A4 1.89455 0.00000 0.00000 0.00000 0.00000 1.89455 A5 1.94320 0.00000 0.00001 -0.00004 -0.00003 1.94317 A6 1.92934 0.00000 0.00000 0.00002 0.00002 1.92936 A7 1.94544 0.00000 -0.00001 0.00001 0.00001 1.94545 A8 2.01027 0.00000 0.00002 -0.00005 -0.00003 2.01024 A9 1.86078 -0.00001 0.00000 -0.00004 -0.00004 1.86074 A10 1.89127 0.00000 -0.00001 0.00000 -0.00002 1.89126 A11 1.85901 0.00001 0.00001 0.00007 0.00007 1.85909 A12 1.89033 0.00000 -0.00001 0.00003 0.00002 1.89034 A13 1.87531 0.00000 -0.00001 0.00002 0.00001 1.87532 A14 2.00042 0.00000 0.00001 -0.00004 -0.00003 2.00039 A15 1.91608 0.00000 0.00000 -0.00001 -0.00001 1.91607 A16 1.91930 0.00000 -0.00001 -0.00001 -0.00002 1.91928 A17 1.90475 0.00000 0.00001 0.00001 0.00002 1.90477 A18 1.84677 0.00000 0.00000 0.00003 0.00003 1.84680 A19 1.87898 0.00000 0.00001 -0.00004 -0.00003 1.87895 A20 1.90111 0.00000 0.00000 0.00002 0.00002 1.90113 A21 1.97040 0.00000 -0.00001 0.00003 0.00002 1.97042 A22 1.86597 0.00000 0.00000 -0.00002 -0.00001 1.86596 A23 1.92158 0.00000 0.00000 -0.00001 -0.00001 1.92157 A24 1.92237 0.00000 0.00000 0.00001 0.00001 1.92238 A25 1.93923 0.00000 0.00000 0.00001 0.00001 1.93923 A26 1.93533 0.00000 0.00000 0.00000 0.00000 1.93533 A27 1.93333 0.00000 -0.00001 0.00001 0.00000 1.93334 A28 1.88807 0.00000 0.00000 -0.00001 0.00000 1.88807 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.88162 0.00000 0.00000 -0.00001 -0.00001 1.88161 A31 1.95848 -0.00002 -0.00001 -0.00004 -0.00005 1.95842 A32 1.89901 0.00001 0.00001 0.00001 0.00003 1.89903 A33 1.77188 0.00001 0.00002 0.00001 0.00003 1.77191 D1 -1.21001 0.00000 0.00004 -0.00029 -0.00025 -1.21026 D2 0.95385 0.00000 0.00004 -0.00032 -0.00029 0.95357 D3 3.05115 0.00000 0.00004 -0.00035 -0.00031 3.05084 D4 2.98168 0.00000 0.00004 -0.00028 -0.00024 2.98144 D5 -1.13764 0.00000 0.00003 -0.00032 -0.00028 -1.13792 D6 0.95966 0.00000 0.00003 -0.00034 -0.00031 0.95935 D7 0.87440 0.00000 0.00003 -0.00027 -0.00023 0.87417 D8 3.03826 0.00000 0.00003 -0.00030 -0.00027 3.03799 D9 -1.14762 0.00000 0.00003 -0.00033 -0.00030 -1.14792 D10 3.02749 0.00000 0.00014 0.00026 0.00040 3.02789 D11 0.88894 0.00000 0.00015 0.00028 0.00043 0.88937 D12 -1.18631 0.00000 0.00015 0.00028 0.00043 -1.18588 D13 -1.06358 0.00000 0.00014 0.00023 0.00037 -1.06321 D14 3.08105 0.00000 0.00015 0.00026 0.00041 3.08146 D15 1.00581 0.00000 0.00015 0.00025 0.00040 1.00620 D16 0.94649 0.00000 0.00013 0.00032 0.00046 0.94694 D17 -1.19206 0.00001 0.00015 0.00035 0.00049 -1.19157 D18 3.01588 0.00000 0.00014 0.00034 0.00048 3.01636 D19 2.85667 0.00000 0.00001 0.00004 0.00006 2.85672 D20 0.77747 0.00000 0.00001 0.00002 0.00003 0.77750 D21 -1.25359 0.00000 0.00003 -0.00003 0.00000 -1.25359 D22 0.80397 0.00000 -0.00004 0.00010 0.00006 0.80403 D23 -1.21341 0.00000 -0.00005 0.00013 0.00008 -1.21333 D24 2.92854 0.00000 -0.00004 0.00008 0.00004 2.92858 D25 -1.31059 0.00000 -0.00003 0.00011 0.00008 -1.31051 D26 2.95521 0.00000 -0.00004 0.00013 0.00010 2.95531 D27 0.81398 0.00000 -0.00003 0.00009 0.00006 0.81404 D28 2.91775 0.00000 -0.00004 0.00009 0.00005 2.91780 D29 0.90037 0.00000 -0.00004 0.00011 0.00007 0.90044 D30 -1.24086 0.00000 -0.00004 0.00006 0.00003 -1.24083 D31 -1.17573 0.00000 0.00003 -0.00017 -0.00015 -1.17588 D32 0.87539 0.00000 0.00002 -0.00014 -0.00013 0.87526 D33 2.93994 0.00000 0.00002 -0.00014 -0.00012 2.93981 D34 1.04860 0.00000 -0.00001 0.00009 0.00008 1.04868 D35 -1.05188 0.00000 -0.00001 0.00010 0.00008 -1.05180 D36 -3.14034 0.00000 -0.00001 0.00010 0.00009 -3.14025 D37 -3.13423 0.00000 0.00000 0.00006 0.00005 -3.13417 D38 1.04848 0.00000 -0.00001 0.00006 0.00005 1.04853 D39 -1.03997 0.00000 -0.00001 0.00007 0.00006 -1.03992 D40 -1.08073 0.00000 0.00000 0.00004 0.00004 -1.08069 D41 3.10198 0.00000 0.00000 0.00004 0.00004 3.10202 D42 1.01353 0.00000 0.00000 0.00005 0.00004 1.01357 D43 -1.80711 0.00000 -0.00013 0.00007 -0.00006 -1.80717 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001301 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-8.954584D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5098 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0882 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5342 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4552 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0945 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5199 -DE/DX = 0.0 ! ! R10 R(7,18) 1.421 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0915 -DE/DX = 0.0 ! ! R13 R(9,12) 1.523 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.091 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0893 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3017 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4238 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9627 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6204 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6871 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.0444 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5498 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.3369 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5431 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.4655 -DE/DX = 0.0 ! ! A8 A(2,5,7) 115.1799 -DE/DX = 0.0 ! ! A9 A(2,5,16) 106.6147 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.3621 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.5136 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.3079 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.4473 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.6157 -DE/DX = 0.0 ! ! A15 A(5,7,18) 109.7834 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.9679 -DE/DX = 0.0 ! ! A17 A(8,7,18) 109.1342 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.8123 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.6578 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.9257 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8957 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9123 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0983 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.1437 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.1095 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.8864 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.7717 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.1786 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9565 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8087 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.2124 -DE/DX = 0.0 ! ! A32 A(7,18,19) 108.8051 -DE/DX = 0.0 ! ! A33 A(18,19,20) 101.5213 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -69.3285 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 54.6517 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 174.8182 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 170.8377 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -65.182 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 54.9845 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 50.0994 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 174.0797 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -65.7538 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 173.4625 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 50.9325 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -67.9703 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -60.9387 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 176.5313 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) 57.6285 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 54.2298 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -68.3002 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 172.7969 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 163.675 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 44.5459 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -71.8253 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 46.0641 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -69.5232 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 167.7932 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -75.0914 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 169.3213 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 46.6376 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) 167.175 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) 51.5877 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) -71.0959 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) -67.3645 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) 50.1559 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) 168.446 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 60.0801 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -60.2685 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -179.9281 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -179.578 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 60.0734 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -59.5861 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -61.921 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 177.7304 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 58.0708 -DE/DX = 0.0 ! ! D43 D(7,18,19,20) -103.5399 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.568855 1.157323 2.172252 2 6 0 -1.252881 0.418270 1.758327 3 1 0 -1.067234 -0.538423 2.244872 4 1 0 -2.273250 0.726068 1.977888 5 6 0 -1.036244 0.327285 0.266972 6 1 0 -1.372956 1.229352 -0.240111 7 6 0 0.406927 0.039208 -0.166603 8 1 0 0.399208 -0.116654 -1.249936 9 6 0 1.049822 -1.152055 0.524612 10 1 0 0.330397 -1.972298 0.507923 11 1 0 1.222344 -0.902296 1.573061 12 6 0 2.353421 -1.585854 -0.132572 13 1 0 3.086880 -0.780710 -0.118236 14 1 0 2.187580 -1.876740 -1.170873 15 1 0 2.782885 -2.440656 0.388344 16 8 0 -1.882034 -0.756094 -0.211012 17 8 0 -2.047260 -0.718651 -1.501593 18 8 0 1.232345 1.155167 0.137540 19 8 0 0.848475 2.248886 -0.689362 20 1 0 1.553598 2.251125 -1.344844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088772 0.000000 3 H 1.768957 1.089243 0.000000 4 H 1.768818 1.088164 1.767680 0.000000 5 C 2.130142 1.509751 2.159282 2.148591 0.000000 6 H 2.543867 2.160099 3.064904 2.446087 1.088225 7 C 2.769941 2.569825 2.884791 3.500566 1.534183 8 H 3.777768 3.473498 3.813401 4.274466 2.135092 9 C 3.266199 3.048017 2.796027 4.084380 2.570310 10 H 3.656934 3.128113 2.650729 4.027524 2.685860 11 H 2.794541 2.811575 2.413691 3.877452 2.884260 12 C 4.623519 4.538438 4.295373 5.586153 3.912744 13 H 4.729345 4.877762 4.785357 5.949378 4.286745 14 H 5.289608 5.067943 4.904306 6.048827 4.161510 15 H 5.230864 5.132028 4.678525 6.174082 4.718259 16 O 3.326492 2.377659 2.596661 2.672291 1.455177 17 O 4.382020 3.542698 3.876717 3.774265 2.289970 18 O 2.717421 3.057174 3.549248 3.982487 2.418395 19 O 3.374784 3.709182 4.477584 4.379311 2.856447 20 H 4.251020 4.567860 5.247513 5.292552 3.606438 6 7 8 9 10 6 H 0.000000 7 C 2.142388 0.000000 8 H 2.443777 1.094515 0.000000 9 C 3.482205 1.519934 2.155081 0.000000 10 H 3.702908 2.122969 2.556994 1.091168 0.000000 11 H 3.816687 2.139571 3.043698 1.091507 1.753565 12 C 4.671492 2.535907 2.688122 1.522972 2.156895 13 H 4.893397 2.802990 2.990868 2.168123 3.067597 14 H 4.815760 2.801811 2.510464 2.166640 2.505317 15 H 5.579868 3.478918 3.710372 2.163924 2.499670 16 O 2.049879 2.423597 2.586951 3.048559 2.625048 17 O 2.416763 2.894751 2.531983 3.726293 3.356045 18 O 2.633574 1.420979 2.058332 2.346574 3.275931 19 O 2.485162 2.313205 2.472219 3.616721 4.418177 20 H 3.290771 2.756026 2.635906 3.915391 4.771401 11 12 13 14 15 11 H 0.000000 12 C 2.157723 0.000000 13 H 2.520270 1.089231 0.000000 14 H 3.067636 1.090957 1.765805 0.000000 15 H 2.491062 1.089256 1.761947 1.761688 0.000000 16 O 3.583498 4.316681 4.969841 4.328850 4.995843 17 O 4.491941 4.689590 5.317605 4.402774 5.465113 18 O 2.508780 2.973713 2.693017 3.437569 3.923903 19 O 3.897215 4.156935 3.809868 4.364155 5.186058 20 H 4.309056 4.102649 3.612138 4.179889 5.150523 16 17 18 19 20 16 O 0.000000 17 O 1.301653 0.000000 18 O 3.670662 4.117494 0.000000 19 O 4.088325 4.225077 1.423848 0.000000 20 H 4.704520 4.670152 1.871307 0.962736 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.567459 1.141233 2.178300 2 6 0 -1.253659 0.404514 1.763813 3 1 0 -1.066499 -0.554559 2.245062 4 1 0 -2.272910 0.711842 1.989150 5 6 0 -1.043405 0.320426 0.271141 6 1 0 -1.381747 1.225055 -0.230261 7 6 0 0.397747 0.033592 -0.169908 8 1 0 0.385342 -0.117169 -1.253919 9 6 0 1.042885 -1.161266 0.512962 10 1 0 0.322925 -1.981022 0.495472 11 1 0 1.219999 -0.916538 1.561832 12 6 0 2.343434 -1.592692 -0.151783 13 1 0 3.077410 -0.788031 -0.136776 14 1 0 2.173022 -1.878599 -1.190726 15 1 0 2.774614 -2.450172 0.363280 16 8 0 -1.891838 -0.760223 -0.208337 17 8 0 -2.062517 -0.716619 -1.498014 18 8 0 1.225089 1.147649 0.135970 19 8 0 0.838342 2.245459 -0.684142 20 1 0 1.540679 2.250390 -1.342594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6954137 1.2103079 1.0085997 ********************************************************************** 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 -- -19.37461 -19.32715 -19.32258 -19.32199 -10.35491 Alpha occ. eigenvalues -- -10.35396 -10.29737 -10.29003 -10.28166 -1.30901 Alpha occ. eigenvalues -- -1.25062 -1.03808 -0.99103 -0.89015 -0.85299 Alpha occ. eigenvalues -- -0.79294 -0.73462 -0.68311 -0.64403 -0.62848 Alpha occ. eigenvalues -- -0.60893 -0.58864 -0.56244 -0.55279 -0.54028 Alpha occ. eigenvalues -- -0.52853 -0.49799 -0.49196 -0.47399 -0.46742 Alpha occ. eigenvalues -- -0.44965 -0.44030 -0.42063 -0.40331 -0.38541 Alpha occ. eigenvalues -- -0.36888 -0.35207 Alpha virt. eigenvalues -- 0.02851 0.03350 0.03599 0.04504 0.05230 Alpha virt. eigenvalues -- 0.05430 0.06023 0.06267 0.06903 0.07855 Alpha virt. eigenvalues -- 0.08337 0.09759 0.09983 0.10616 0.11106 Alpha virt. eigenvalues -- 0.11746 0.12060 0.12249 0.12825 0.13101 Alpha virt. eigenvalues -- 0.13548 0.14101 0.14289 0.14815 0.15365 Alpha virt. eigenvalues -- 0.15490 0.15852 0.16320 0.16937 0.18427 Alpha virt. eigenvalues -- 0.18743 0.19494 0.19629 0.20071 0.20404 Alpha virt. eigenvalues -- 0.21428 0.21848 0.22278 0.22889 0.23447 Alpha virt. eigenvalues -- 0.23863 0.24057 0.24686 0.25113 0.25331 Alpha virt. eigenvalues -- 0.25488 0.26576 0.27200 0.27628 0.28102 Alpha virt. eigenvalues -- 0.28252 0.28893 0.29559 0.29982 0.30570 Alpha virt. eigenvalues -- 0.31267 0.31619 0.32011 0.32399 0.33240 Alpha virt. eigenvalues -- 0.33491 0.34587 0.35002 0.35389 0.35747 Alpha virt. eigenvalues -- 0.36181 0.36519 0.36736 0.37826 0.38099 Alpha virt. eigenvalues -- 0.38587 0.38808 0.39776 0.40028 0.40227 Alpha virt. eigenvalues -- 0.40703 0.41431 0.41940 0.42162 0.42420 Alpha virt. eigenvalues -- 0.42648 0.43047 0.43421 0.44342 0.45052 Alpha virt. eigenvalues -- 0.45360 0.45938 0.46063 0.46945 0.47284 Alpha virt. eigenvalues -- 0.47589 0.48206 0.48723 0.49780 0.50629 Alpha virt. eigenvalues -- 0.50964 0.51273 0.51950 0.52320 0.52826 Alpha virt. eigenvalues -- 0.53737 0.54302 0.54755 0.55235 0.55475 Alpha virt. eigenvalues -- 0.56345 0.56749 0.57120 0.57857 0.58254 Alpha virt. eigenvalues -- 0.58570 0.59321 0.60042 0.60986 0.61442 Alpha virt. eigenvalues -- 0.61546 0.61828 0.63237 0.64559 0.65730 Alpha virt. eigenvalues -- 0.66045 0.66287 0.67576 0.68843 0.69844 Alpha virt. eigenvalues -- 0.69955 0.71048 0.71475 0.72889 0.73059 Alpha virt. eigenvalues -- 0.74090 0.75237 0.75752 0.76444 0.77400 Alpha virt. eigenvalues -- 0.77514 0.78561 0.79177 0.79711 0.80377 Alpha virt. eigenvalues -- 0.80769 0.81097 0.81639 0.82225 0.83262 Alpha virt. eigenvalues -- 0.83344 0.84026 0.84614 0.85601 0.86255 Alpha virt. eigenvalues -- 0.86769 0.87369 0.88054 0.88157 0.88458 Alpha virt. eigenvalues -- 0.89337 0.89777 0.90476 0.91327 0.92077 Alpha virt. eigenvalues -- 0.92781 0.93615 0.93923 0.94221 0.94687 Alpha virt. eigenvalues -- 0.95493 0.96097 0.96627 0.97475 0.97892 Alpha virt. eigenvalues -- 0.98449 0.99764 1.00582 1.01118 1.01610 Alpha virt. eigenvalues -- 1.02245 1.02395 1.02927 1.03496 1.03663 Alpha virt. eigenvalues -- 1.05291 1.05705 1.06001 1.06996 1.07983 Alpha virt. eigenvalues -- 1.08562 1.09740 1.10131 1.11048 1.11736 Alpha virt. eigenvalues -- 1.11960 1.12540 1.13282 1.13934 1.14276 Alpha virt. eigenvalues -- 1.15762 1.16033 1.17364 1.18174 1.18327 Alpha virt. eigenvalues -- 1.19321 1.19874 1.20406 1.21068 1.22336 Alpha virt. eigenvalues -- 1.22610 1.23837 1.24550 1.25379 1.26221 Alpha virt. eigenvalues -- 1.26714 1.27055 1.27954 1.29035 1.29232 Alpha virt. eigenvalues -- 1.30119 1.30911 1.32480 1.33002 1.33974 Alpha virt. eigenvalues -- 1.34759 1.36347 1.36404 1.37723 1.38335 Alpha virt. eigenvalues -- 1.38872 1.40365 1.40968 1.41873 1.43334 Alpha virt. eigenvalues -- 1.44527 1.45174 1.45620 1.46242 1.46921 Alpha virt. eigenvalues -- 1.47824 1.48385 1.50014 1.50430 1.51151 Alpha virt. eigenvalues -- 1.51507 1.52145 1.53009 1.53675 1.54317 Alpha virt. eigenvalues -- 1.54947 1.55261 1.55804 1.56699 1.57210 Alpha virt. eigenvalues -- 1.58392 1.58852 1.59248 1.60825 1.61686 Alpha virt. eigenvalues -- 1.61843 1.62779 1.63648 1.63813 1.64812 Alpha virt. eigenvalues -- 1.65683 1.66173 1.66789 1.67383 1.67894 Alpha virt. eigenvalues -- 1.69251 1.70123 1.71587 1.72737 1.72969 Alpha virt. eigenvalues -- 1.73865 1.74281 1.74735 1.75587 1.76218 Alpha virt. eigenvalues -- 1.77988 1.78391 1.79395 1.80262 1.81046 Alpha virt. eigenvalues -- 1.82394 1.83276 1.84278 1.84547 1.86561 Alpha virt. eigenvalues -- 1.87400 1.88416 1.89054 1.89859 1.90769 Alpha virt. eigenvalues -- 1.91648 1.93001 1.93380 1.94671 1.95572 Alpha virt. eigenvalues -- 1.96283 1.96654 1.96922 1.98215 1.99401 Alpha virt. eigenvalues -- 1.99668 2.00835 2.03171 2.04014 2.05673 Alpha virt. eigenvalues -- 2.07340 2.07628 2.09515 2.10257 2.10527 Alpha virt. eigenvalues -- 2.11627 2.12590 2.13366 2.14537 2.15205 Alpha virt. eigenvalues -- 2.15652 2.17262 2.17366 2.18745 2.19024 Alpha virt. eigenvalues -- 2.19481 2.20507 2.22460 2.23406 2.24513 Alpha virt. eigenvalues -- 2.26077 2.26756 2.27557 2.28248 2.29759 Alpha virt. eigenvalues -- 2.30949 2.32267 2.33171 2.34174 2.35819 Alpha virt. eigenvalues -- 2.36235 2.37463 2.39400 2.40796 2.41431 Alpha virt. eigenvalues -- 2.41757 2.44447 2.46215 2.48174 2.49145 Alpha virt. eigenvalues -- 2.50166 2.51377 2.52655 2.54610 2.56130 Alpha virt. eigenvalues -- 2.58448 2.58941 2.60011 2.62476 2.63942 Alpha virt. eigenvalues -- 2.64312 2.67870 2.68133 2.72176 2.72502 Alpha virt. eigenvalues -- 2.74545 2.75677 2.79305 2.79829 2.82944 Alpha virt. eigenvalues -- 2.83334 2.85058 2.87180 2.87909 2.88508 Alpha virt. eigenvalues -- 2.92885 2.94368 2.95400 2.95831 2.99109 Alpha virt. eigenvalues -- 3.03204 3.05510 3.07116 3.08706 3.09614 Alpha virt. eigenvalues -- 3.12382 3.14473 3.15196 3.17065 3.20108 Alpha virt. eigenvalues -- 3.21049 3.23310 3.23661 3.24638 3.26515 Alpha virt. eigenvalues -- 3.30647 3.33163 3.35963 3.36533 3.36677 Alpha virt. eigenvalues -- 3.37498 3.40294 3.41102 3.42339 3.44029 Alpha virt. eigenvalues -- 3.44147 3.45795 3.46160 3.46501 3.49590 Alpha virt. eigenvalues -- 3.49855 3.51492 3.52547 3.53694 3.54407 Alpha virt. eigenvalues -- 3.56668 3.58144 3.58361 3.60199 3.61887 Alpha virt. eigenvalues -- 3.64018 3.65292 3.65898 3.66934 3.68203 Alpha virt. eigenvalues -- 3.69569 3.71097 3.72664 3.73638 3.73871 Alpha virt. eigenvalues -- 3.75533 3.75863 3.76247 3.77980 3.79009 Alpha virt. eigenvalues -- 3.80053 3.82105 3.83139 3.84192 3.86719 Alpha virt. eigenvalues -- 3.87738 3.88596 3.90149 3.90725 3.93844 Alpha virt. eigenvalues -- 3.95351 3.98485 3.99811 4.00896 4.01525 Alpha virt. eigenvalues -- 4.02796 4.04117 4.05852 4.05994 4.06903 Alpha virt. eigenvalues -- 4.07743 4.08707 4.10417 4.11532 4.13008 Alpha virt. eigenvalues -- 4.13987 4.16171 4.16886 4.18476 4.18906 Alpha virt. eigenvalues -- 4.20788 4.22662 4.23921 4.26033 4.27022 Alpha virt. eigenvalues -- 4.30111 4.31185 4.33011 4.35571 4.35844 Alpha virt. eigenvalues -- 4.36659 4.40539 4.41871 4.42304 4.44444 Alpha virt. eigenvalues -- 4.45600 4.46176 4.47506 4.48067 4.50059 Alpha virt. eigenvalues -- 4.51003 4.52964 4.53491 4.56664 4.56780 Alpha virt. eigenvalues -- 4.58684 4.60291 4.61181 4.61425 4.62587 Alpha virt. eigenvalues -- 4.63534 4.65699 4.67628 4.69029 4.69240 Alpha virt. eigenvalues -- 4.70483 4.74385 4.77721 4.78649 4.80014 Alpha virt. eigenvalues -- 4.81282 4.81920 4.84949 4.88963 4.89874 Alpha virt. eigenvalues -- 4.92191 4.92703 4.95444 4.97229 4.98355 Alpha virt. eigenvalues -- 4.99562 5.00397 5.01739 5.02821 5.04088 Alpha virt. eigenvalues -- 5.04668 5.09293 5.10355 5.10543 5.12599 Alpha virt. eigenvalues -- 5.12750 5.15104 5.16921 5.18836 5.19752 Alpha virt. eigenvalues -- 5.20523 5.23126 5.25319 5.25996 5.27203 Alpha virt. eigenvalues -- 5.28890 5.29974 5.32287 5.35528 5.37107 Alpha virt. eigenvalues -- 5.41033 5.41897 5.42877 5.46202 5.47407 Alpha virt. eigenvalues -- 5.50170 5.53504 5.56257 5.57701 5.61221 Alpha virt. eigenvalues -- 5.64103 5.65909 5.68828 5.70967 5.74080 Alpha virt. eigenvalues -- 5.77263 5.78941 5.83434 5.86276 5.87378 Alpha virt. eigenvalues -- 5.90565 5.94174 5.94697 5.98098 5.99753 Alpha virt. eigenvalues -- 6.00366 6.03044 6.04444 6.08898 6.12118 Alpha virt. eigenvalues -- 6.15693 6.20315 6.23250 6.26656 6.27111 Alpha virt. eigenvalues -- 6.29122 6.32168 6.35449 6.42797 6.46546 Alpha virt. eigenvalues -- 6.47616 6.49100 6.49943 6.52388 6.53292 Alpha virt. eigenvalues -- 6.55004 6.57930 6.61214 6.63111 6.65287 Alpha virt. eigenvalues -- 6.67380 6.69307 6.70851 6.73492 6.76322 Alpha virt. eigenvalues -- 6.79279 6.79559 6.80957 6.88944 6.91569 Alpha virt. eigenvalues -- 6.93341 6.95776 6.98759 7.01211 7.03543 Alpha virt. eigenvalues -- 7.03737 7.08665 7.13219 7.15948 7.19661 Alpha virt. eigenvalues -- 7.22671 7.25517 7.27830 7.29604 7.33607 Alpha virt. eigenvalues -- 7.38347 7.45799 7.49237 7.62813 7.72080 Alpha virt. eigenvalues -- 7.81818 7.83296 7.96897 8.23276 8.33570 Alpha virt. eigenvalues -- 8.37400 13.53675 15.14982 15.35458 15.75046 Alpha virt. eigenvalues -- 17.42301 17.72382 18.02777 18.32148 18.86653 Beta occ. eigenvalues -- -19.36576 -19.32706 -19.32199 -19.30581 -10.35525 Beta occ. eigenvalues -- -10.35365 -10.29737 -10.29001 -10.28166 -1.28083 Beta occ. eigenvalues -- -1.25040 -1.03702 -0.96451 -0.88712 -0.84023 Beta occ. eigenvalues -- -0.79196 -0.73225 -0.68036 -0.63719 -0.61738 Beta occ. eigenvalues -- -0.59599 -0.57390 -0.55639 -0.54780 -0.52819 Beta occ. eigenvalues -- -0.50242 -0.49163 -0.48500 -0.47205 -0.46617 Beta occ. eigenvalues -- -0.44773 -0.43717 -0.41851 -0.39582 -0.37360 Beta occ. eigenvalues -- -0.34751 Beta virt. eigenvalues -- -0.03327 0.02859 0.03353 0.03620 0.04534 Beta virt. eigenvalues -- 0.05236 0.05493 0.06041 0.06300 0.06907 Beta virt. eigenvalues -- 0.07901 0.08344 0.09769 0.10014 0.10646 Beta virt. eigenvalues -- 0.11154 0.11760 0.12102 0.12295 0.12958 Beta virt. eigenvalues -- 0.13131 0.13571 0.14147 0.14498 0.14881 Beta virt. eigenvalues -- 0.15412 0.15580 0.15896 0.16346 0.16958 Beta virt. eigenvalues -- 0.18508 0.18898 0.19522 0.19716 0.20130 Beta virt. eigenvalues -- 0.20525 0.21625 0.22039 0.22401 0.23020 Beta virt. eigenvalues -- 0.23722 0.23921 0.24137 0.25044 0.25217 Beta virt. eigenvalues -- 0.25409 0.25601 0.26711 0.27305 0.27704 Beta virt. eigenvalues -- 0.28173 0.28424 0.29071 0.29638 0.30027 Beta virt. eigenvalues -- 0.30711 0.31435 0.31720 0.32050 0.32414 Beta virt. eigenvalues -- 0.33274 0.33548 0.34622 0.35069 0.35417 Beta virt. eigenvalues -- 0.35816 0.36198 0.36556 0.36764 0.37848 Beta virt. eigenvalues -- 0.38110 0.38630 0.38823 0.39806 0.40087 Beta virt. eigenvalues -- 0.40250 0.40754 0.41474 0.41963 0.42192 Beta virt. eigenvalues -- 0.42440 0.42681 0.43140 0.43443 0.44356 Beta virt. eigenvalues -- 0.45077 0.45393 0.45955 0.46094 0.47041 Beta virt. eigenvalues -- 0.47309 0.47608 0.48238 0.48770 0.49798 Beta virt. eigenvalues -- 0.50678 0.50989 0.51290 0.51980 0.52378 Beta virt. eigenvalues -- 0.52830 0.53781 0.54333 0.54770 0.55256 Beta virt. eigenvalues -- 0.55494 0.56389 0.56782 0.57155 0.57928 Beta virt. eigenvalues -- 0.58286 0.58585 0.59372 0.60112 0.61032 Beta virt. eigenvalues -- 0.61467 0.61615 0.61843 0.63312 0.64594 Beta virt. eigenvalues -- 0.65757 0.66132 0.66318 0.67652 0.68890 Beta virt. eigenvalues -- 0.69937 0.70016 0.71129 0.71543 0.72910 Beta virt. eigenvalues -- 0.73233 0.74145 0.75313 0.75825 0.76497 Beta virt. eigenvalues -- 0.77516 0.77695 0.78892 0.79257 0.79771 Beta virt. eigenvalues -- 0.80407 0.80814 0.81267 0.81699 0.82330 Beta virt. eigenvalues -- 0.83337 0.83624 0.84153 0.84691 0.85671 Beta virt. eigenvalues -- 0.86327 0.86803 0.87444 0.88132 0.88309 Beta virt. eigenvalues -- 0.88570 0.89380 0.89841 0.90538 0.91416 Beta virt. eigenvalues -- 0.92112 0.92803 0.93692 0.93996 0.94269 Beta virt. eigenvalues -- 0.94731 0.95540 0.96140 0.96661 0.97593 Beta virt. eigenvalues -- 0.98033 0.98612 0.99782 1.00697 1.01209 Beta virt. eigenvalues -- 1.01682 1.02282 1.02463 1.02958 1.03550 Beta virt. eigenvalues -- 1.03770 1.05344 1.05802 1.06089 1.07169 Beta virt. eigenvalues -- 1.08016 1.08624 1.09798 1.10179 1.11066 Beta virt. eigenvalues -- 1.11820 1.12068 1.12588 1.13363 1.13966 Beta virt. eigenvalues -- 1.14284 1.15830 1.16215 1.17415 1.18258 Beta virt. eigenvalues -- 1.18362 1.19416 1.19937 1.20431 1.21130 Beta virt. eigenvalues -- 1.22453 1.22626 1.23966 1.24585 1.25498 Beta virt. eigenvalues -- 1.26306 1.26737 1.27083 1.28026 1.29087 Beta virt. eigenvalues -- 1.29264 1.30153 1.30942 1.32534 1.33034 Beta virt. eigenvalues -- 1.34010 1.34904 1.36410 1.36508 1.37820 Beta virt. eigenvalues -- 1.38469 1.38904 1.40429 1.41044 1.41941 Beta virt. eigenvalues -- 1.43509 1.44591 1.45212 1.45670 1.46348 Beta virt. eigenvalues -- 1.47038 1.47898 1.48607 1.50055 1.50469 Beta virt. eigenvalues -- 1.51185 1.51565 1.52185 1.53115 1.53795 Beta virt. eigenvalues -- 1.54391 1.55005 1.55317 1.55864 1.56796 Beta virt. eigenvalues -- 1.57253 1.58441 1.58887 1.59284 1.60892 Beta virt. eigenvalues -- 1.61799 1.61878 1.62866 1.63795 1.63832 Beta virt. eigenvalues -- 1.64872 1.65719 1.66203 1.66987 1.67427 Beta virt. eigenvalues -- 1.67928 1.69296 1.70229 1.71661 1.72839 Beta virt. eigenvalues -- 1.73009 1.73957 1.74408 1.74854 1.75644 Beta virt. eigenvalues -- 1.76259 1.78054 1.78473 1.79435 1.80375 Beta virt. eigenvalues -- 1.81098 1.82500 1.83325 1.84314 1.84579 Beta virt. eigenvalues -- 1.86610 1.87502 1.88471 1.89154 1.89988 Beta virt. eigenvalues -- 1.90864 1.91718 1.93155 1.93473 1.94833 Beta virt. eigenvalues -- 1.95651 1.96331 1.96782 1.97169 1.98355 Beta virt. eigenvalues -- 1.99505 1.99775 2.01017 2.03416 2.04305 Beta virt. eigenvalues -- 2.05774 2.07419 2.08204 2.09700 2.10913 Beta virt. eigenvalues -- 2.11051 2.11924 2.12696 2.13712 2.14702 Beta virt. eigenvalues -- 2.15747 2.15942 2.17500 2.18037 2.18964 Beta virt. eigenvalues -- 2.19127 2.19940 2.21139 2.22806 2.23689 Beta virt. eigenvalues -- 2.24658 2.26300 2.27207 2.27598 2.28557 Beta virt. eigenvalues -- 2.29997 2.31212 2.32775 2.33386 2.34308 Beta virt. eigenvalues -- 2.35982 2.36329 2.37725 2.39615 2.41105 Beta virt. eigenvalues -- 2.41587 2.41912 2.44961 2.46359 2.48431 Beta virt. eigenvalues -- 2.49442 2.50485 2.51604 2.53026 2.54895 Beta virt. eigenvalues -- 2.56358 2.58634 2.59215 2.60240 2.62695 Beta virt. eigenvalues -- 2.64370 2.64566 2.68069 2.68242 2.72371 Beta virt. eigenvalues -- 2.72733 2.74665 2.75975 2.79621 2.79963 Beta virt. eigenvalues -- 2.83020 2.83628 2.85374 2.87561 2.88189 Beta virt. eigenvalues -- 2.88646 2.93102 2.94708 2.95536 2.95983 Beta virt. eigenvalues -- 2.99266 3.03683 3.05869 3.07203 3.09162 Beta virt. eigenvalues -- 3.09733 3.12487 3.14578 3.15523 3.17124 Beta virt. eigenvalues -- 3.20246 3.21149 3.23383 3.24384 3.24942 Beta virt. eigenvalues -- 3.26553 3.30827 3.33690 3.36123 3.36607 Beta virt. eigenvalues -- 3.36872 3.37922 3.40481 3.41156 3.42603 Beta virt. eigenvalues -- 3.44107 3.44192 3.45868 3.46286 3.46579 Beta virt. eigenvalues -- 3.49688 3.49938 3.51667 3.52588 3.53766 Beta virt. eigenvalues -- 3.54467 3.56744 3.58182 3.58389 3.60232 Beta virt. eigenvalues -- 3.61945 3.64137 3.65338 3.65935 3.66953 Beta virt. eigenvalues -- 3.68246 3.69717 3.71149 3.72715 3.73709 Beta virt. eigenvalues -- 3.73892 3.75574 3.75884 3.76293 3.78045 Beta virt. eigenvalues -- 3.79084 3.80102 3.82133 3.83172 3.84291 Beta virt. eigenvalues -- 3.86790 3.87792 3.88649 3.90235 3.90832 Beta virt. eigenvalues -- 3.93909 3.95388 3.98522 3.99989 4.01127 Beta virt. eigenvalues -- 4.01606 4.02901 4.04293 4.05916 4.06100 Beta virt. eigenvalues -- 4.06986 4.07887 4.08771 4.10480 4.11629 Beta virt. eigenvalues -- 4.13076 4.14036 4.16232 4.17017 4.18642 Beta virt. eigenvalues -- 4.18991 4.20902 4.22748 4.23948 4.26113 Beta virt. eigenvalues -- 4.27275 4.30257 4.31233 4.33098 4.35844 Beta virt. eigenvalues -- 4.36834 4.37476 4.40674 4.42115 4.42427 Beta virt. eigenvalues -- 4.44588 4.45648 4.46283 4.47621 4.48612 Beta virt. eigenvalues -- 4.50234 4.51138 4.53198 4.53653 4.56799 Beta virt. eigenvalues -- 4.57090 4.58848 4.60452 4.61440 4.61910 Beta virt. eigenvalues -- 4.62815 4.63660 4.66211 4.67766 4.69377 Beta virt. eigenvalues -- 4.69525 4.70718 4.74406 4.78021 4.78914 Beta virt. eigenvalues -- 4.80083 4.81750 4.82607 4.85384 4.88994 Beta virt. eigenvalues -- 4.90016 4.92342 4.92844 4.95523 4.97385 Beta virt. eigenvalues -- 4.98434 4.99625 5.00531 5.01811 5.02907 Beta virt. eigenvalues -- 5.04170 5.04727 5.09353 5.10433 5.10593 Beta virt. eigenvalues -- 5.12672 5.12815 5.15173 5.17002 5.18900 Beta virt. eigenvalues -- 5.19768 5.20568 5.23242 5.25350 5.26049 Beta virt. eigenvalues -- 5.27272 5.28940 5.30051 5.32358 5.35573 Beta virt. eigenvalues -- 5.37155 5.41085 5.41926 5.42926 5.46218 Beta virt. eigenvalues -- 5.47460 5.50235 5.53542 5.56339 5.57717 Beta virt. eigenvalues -- 5.61295 5.64222 5.66117 5.68920 5.71014 Beta virt. eigenvalues -- 5.74322 5.77401 5.79003 5.83929 5.87107 Beta virt. eigenvalues -- 5.87422 5.90988 5.94267 5.95517 5.98325 Beta virt. eigenvalues -- 6.00014 6.01075 6.03961 6.04732 6.09452 Beta virt. eigenvalues -- 6.12167 6.15900 6.22242 6.25220 6.27966 Beta virt. eigenvalues -- 6.29562 6.30992 6.33046 6.36043 6.43823 Beta virt. eigenvalues -- 6.46719 6.49343 6.49479 6.50605 6.52608 Beta virt. eigenvalues -- 6.54527 6.55687 6.58091 6.62520 6.63854 Beta virt. eigenvalues -- 6.66955 6.68119 6.69542 6.72337 6.74323 Beta virt. eigenvalues -- 6.76563 6.80511 6.84615 6.84833 6.89280 Beta virt. eigenvalues -- 6.92355 6.93924 6.95844 7.01675 7.03102 Beta virt. eigenvalues -- 7.03765 7.05525 7.08949 7.13415 7.19430 Beta virt. eigenvalues -- 7.20883 7.23819 7.26597 7.28004 7.31814 Beta virt. eigenvalues -- 7.34085 7.39889 7.46790 7.51041 7.62854 Beta virt. eigenvalues -- 7.72138 7.82193 7.83953 7.98099 8.23313 Beta virt. eigenvalues -- 8.34563 8.37412 13.56529 15.15487 15.36193 Beta virt. eigenvalues -- 15.75216 17.42302 17.72367 18.02816 18.32152 Beta virt. eigenvalues -- 18.86661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.336293 0.352923 -0.006026 0.001365 0.008698 0.000171 2 C 0.352923 6.212552 0.331809 0.491233 -0.250256 -0.164600 3 H -0.006026 0.331809 0.428480 -0.026416 0.022578 -0.011371 4 H 0.001365 0.491233 -0.026416 0.479827 -0.081646 -0.031348 5 C 0.008698 -0.250256 0.022578 -0.081646 5.886204 0.398876 6 H 0.000171 -0.164600 -0.011371 -0.031348 0.398876 0.644266 7 C -0.026974 0.039684 -0.035276 -0.001910 -0.351625 -0.102301 8 H -0.002313 0.034461 0.004626 -0.003982 -0.025807 -0.025528 9 C 0.005372 -0.026566 0.005191 0.001247 0.093437 0.015836 10 H -0.000160 -0.001858 0.005243 -0.000250 -0.008204 0.004877 11 H -0.007666 -0.018761 -0.011827 -0.001563 0.033153 0.007142 12 C 0.001114 -0.005013 0.000127 -0.000032 -0.050948 -0.002295 13 H 0.000147 0.000712 0.000057 -0.000008 -0.005555 -0.000342 14 H 0.000099 -0.000130 0.000069 0.000243 0.008247 -0.000015 15 H 0.000233 -0.000066 -0.000432 -0.000099 -0.003749 -0.000032 16 O -0.000409 0.052455 0.014244 0.019116 -0.051934 -0.132715 17 O -0.000613 -0.004068 -0.003047 -0.003277 -0.092638 -0.004213 18 O 0.012659 -0.016110 0.001669 0.008620 0.023011 -0.008058 19 O 0.008227 0.001854 -0.000760 0.000522 0.058979 -0.013669 20 H -0.000275 0.000193 0.000217 -0.000319 -0.002278 -0.000898 7 8 9 10 11 12 1 H -0.026974 -0.002313 0.005372 -0.000160 -0.007666 0.001114 2 C 0.039684 0.034461 -0.026566 -0.001858 -0.018761 -0.005013 3 H -0.035276 0.004626 0.005191 0.005243 -0.011827 0.000127 4 H -0.001910 -0.003982 0.001247 -0.000250 -0.001563 -0.000032 5 C -0.351625 -0.025807 0.093437 -0.008204 0.033153 -0.050948 6 H -0.102301 -0.025528 0.015836 0.004877 0.007142 -0.002295 7 C 5.975056 0.259081 -0.205696 -0.002117 -0.102444 0.104905 8 H 0.259081 0.621865 -0.072347 0.014619 0.005994 -0.037740 9 C -0.205696 -0.072347 5.953907 0.370780 0.443175 -0.162996 10 H -0.002117 0.014619 0.370780 0.390712 -0.028595 -0.049878 11 H -0.102444 0.005994 0.443175 -0.028595 0.578650 -0.092104 12 C 0.104905 -0.037740 -0.162996 -0.049878 -0.092104 6.144856 13 H -0.003411 0.000491 0.001419 0.006149 -0.018955 0.397526 14 H -0.009319 -0.014036 0.011367 -0.012664 0.000379 0.386921 15 H 0.004397 -0.004066 -0.049804 -0.011006 -0.000829 0.440720 16 O 0.069671 -0.033119 0.010885 -0.024756 -0.003982 0.011032 17 O 0.049232 -0.010616 -0.006313 0.006138 -0.004514 0.000049 18 O -0.116313 -0.123874 0.079857 0.002769 -0.007338 0.005367 19 O -0.174698 0.010557 -0.001031 -0.001395 -0.003307 -0.002489 20 H 0.014672 0.021021 -0.009458 -0.000565 -0.001462 -0.001362 13 14 15 16 17 18 1 H 0.000147 0.000099 0.000233 -0.000409 -0.000613 0.012659 2 C 0.000712 -0.000130 -0.000066 0.052455 -0.004068 -0.016110 3 H 0.000057 0.000069 -0.000432 0.014244 -0.003047 0.001669 4 H -0.000008 0.000243 -0.000099 0.019116 -0.003277 0.008620 5 C -0.005555 0.008247 -0.003749 -0.051934 -0.092638 0.023011 6 H -0.000342 -0.000015 -0.000032 -0.132715 -0.004213 -0.008058 7 C -0.003411 -0.009319 0.004397 0.069671 0.049232 -0.116313 8 H 0.000491 -0.014036 -0.004066 -0.033119 -0.010616 -0.123874 9 C 0.001419 0.011367 -0.049804 0.010885 -0.006313 0.079857 10 H 0.006149 -0.012664 -0.011006 -0.024756 0.006138 0.002769 11 H -0.018955 0.000379 -0.000829 -0.003982 -0.004514 -0.007338 12 C 0.397526 0.386921 0.440720 0.011032 0.000049 0.005367 13 H 0.363943 -0.000248 -0.015627 0.000211 0.000638 -0.004063 14 H -0.000248 0.366210 0.005462 0.002129 -0.000552 -0.004826 15 H -0.015627 0.005462 0.380181 0.000698 -0.000293 0.002770 16 O 0.000211 0.002129 0.000698 8.614118 -0.295411 0.008526 17 O 0.000638 -0.000552 -0.000293 -0.295411 8.757237 0.010076 18 O -0.004063 -0.004826 0.002770 0.008526 0.010076 8.825676 19 O -0.000454 0.000171 0.000236 0.005922 -0.007555 -0.196572 20 H -0.000816 -0.000505 0.000233 -0.001321 -0.000097 0.028050 19 20 1 H 0.008227 -0.000275 2 C 0.001854 0.000193 3 H -0.000760 0.000217 4 H 0.000522 -0.000319 5 C 0.058979 -0.002278 6 H -0.013669 -0.000898 7 C -0.174698 0.014672 8 H 0.010557 0.021021 9 C -0.001031 -0.009458 10 H -0.001395 -0.000565 11 H -0.003307 -0.001462 12 C -0.002489 -0.001362 13 H -0.000454 -0.000816 14 H 0.000171 -0.000505 15 H 0.000236 0.000233 16 O 0.005922 -0.001321 17 O -0.007555 -0.000097 18 O -0.196572 0.028050 19 O 8.473554 0.170410 20 H 0.170410 0.617872 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000675 -0.002967 0.002255 -0.003532 0.006859 0.001395 2 C -0.002967 0.010631 -0.002689 0.008510 -0.014377 -0.006983 3 H 0.002255 -0.002689 -0.005108 0.000667 0.001511 0.000360 4 H -0.003532 0.008510 0.000667 0.008591 -0.018261 -0.003222 5 C 0.006859 -0.014377 0.001511 -0.018261 -0.005321 0.005154 6 H 0.001395 -0.006983 0.000360 -0.003222 0.005154 0.020664 7 C -0.004275 0.007787 0.003148 0.000905 0.017638 -0.003178 8 H 0.000742 0.000188 -0.000467 -0.000671 0.005235 -0.000158 9 C -0.000323 -0.001322 -0.000068 0.000546 -0.000154 0.000602 10 H -0.000682 -0.000599 0.000941 0.000587 -0.001219 -0.000506 11 H 0.001717 0.001496 -0.000546 -0.000669 -0.005498 -0.000433 12 C -0.000255 -0.001210 0.000032 0.000180 0.001178 0.000357 13 H -0.000018 -0.000236 0.000076 -0.000014 -0.000894 -0.000011 14 H 0.000013 0.000275 -0.000053 0.000027 -0.001153 -0.000048 15 H -0.000006 -0.000010 -0.000073 0.000009 0.000876 0.000056 16 O -0.000694 0.008948 -0.001692 0.008723 -0.018276 -0.011008 17 O 0.000147 -0.004111 -0.000061 -0.000644 0.012623 -0.000423 18 O -0.001025 -0.000509 0.000480 0.000454 0.001370 0.000573 19 O -0.000073 0.000073 0.000003 0.000078 -0.003221 -0.000814 20 H 0.000013 -0.000001 -0.000012 0.000002 0.000327 0.000091 7 8 9 10 11 12 1 H -0.004275 0.000742 -0.000323 -0.000682 0.001717 -0.000255 2 C 0.007787 0.000188 -0.001322 -0.000599 0.001496 -0.001210 3 H 0.003148 -0.000467 -0.000068 0.000941 -0.000546 0.000032 4 H 0.000905 -0.000671 0.000546 0.000587 -0.000669 0.000180 5 C 0.017638 0.005235 -0.000154 -0.001219 -0.005498 0.001178 6 H -0.003178 -0.000158 0.000602 -0.000506 -0.000433 0.000357 7 C 0.018438 -0.021066 -0.004639 0.004900 0.000149 -0.001506 8 H -0.021066 0.024680 0.002623 -0.004551 0.005155 -0.005251 9 C -0.004639 0.002623 0.003159 -0.001630 0.000085 0.000099 10 H 0.004900 -0.004551 -0.001630 0.006199 -0.008958 0.003846 11 H 0.000149 0.005155 0.000085 -0.008958 0.015199 -0.004747 12 C -0.001506 -0.005251 0.000099 0.003846 -0.004747 0.004976 13 H 0.001742 -0.001897 -0.002926 0.000954 -0.002748 0.004138 14 H 0.000533 0.001326 -0.000248 -0.000901 0.000634 -0.001104 15 H -0.001098 0.000496 0.001720 -0.000844 0.001993 -0.003081 16 O -0.009696 0.007425 0.004362 -0.005183 0.004735 -0.000783 17 O 0.005875 -0.007466 -0.003788 0.003121 -0.000999 0.000465 18 O -0.000574 -0.008070 -0.000352 0.002554 -0.004696 0.003072 19 O 0.004387 -0.001142 -0.000101 -0.000010 -0.000400 0.000216 20 H -0.000745 0.000448 0.000069 0.000011 0.000019 -0.000002 13 14 15 16 17 18 1 H -0.000018 0.000013 -0.000006 -0.000694 0.000147 -0.001025 2 C -0.000236 0.000275 -0.000010 0.008948 -0.004111 -0.000509 3 H 0.000076 -0.000053 -0.000073 -0.001692 -0.000061 0.000480 4 H -0.000014 0.000027 0.000009 0.008723 -0.000644 0.000454 5 C -0.000894 -0.001153 0.000876 -0.018276 0.012623 0.001370 6 H -0.000011 -0.000048 0.000056 -0.011008 -0.000423 0.000573 7 C 0.001742 0.000533 -0.001098 -0.009696 0.005875 -0.000574 8 H -0.001897 0.001326 0.000496 0.007425 -0.007466 -0.008070 9 C -0.002926 -0.000248 0.001720 0.004362 -0.003788 -0.000352 10 H 0.000954 -0.000901 -0.000844 -0.005183 0.003121 0.002554 11 H -0.002748 0.000634 0.001993 0.004735 -0.000999 -0.004696 12 C 0.004138 -0.001104 -0.003081 -0.000783 0.000465 0.003072 13 H 0.003639 -0.001991 -0.001223 -0.000287 0.000231 0.001485 14 H -0.001991 0.001880 0.001610 0.000594 -0.000252 -0.000851 15 H -0.001223 0.001610 0.000125 0.000153 -0.000171 -0.000405 16 O -0.000287 0.000594 0.000153 0.465157 -0.165996 -0.002562 17 O 0.000231 -0.000252 -0.000171 -0.165996 0.866906 0.001465 18 O 0.001485 -0.000851 -0.000405 -0.002562 0.001465 0.010502 19 O 0.000022 -0.000004 0.000003 0.000210 0.000342 0.000926 20 H -0.000003 -0.000001 0.000005 0.000020 -0.000053 -0.000624 19 20 1 H -0.000073 0.000013 2 C 0.000073 -0.000001 3 H 0.000003 -0.000012 4 H 0.000078 0.000002 5 C -0.003221 0.000327 6 H -0.000814 0.000091 7 C 0.004387 -0.000745 8 H -0.001142 0.000448 9 C -0.000101 0.000069 10 H -0.000010 0.000011 11 H -0.000400 0.000019 12 C 0.000216 -0.000002 13 H 0.000022 -0.000003 14 H -0.000004 -0.000001 15 H 0.000003 0.000005 16 O 0.000210 0.000020 17 O 0.000342 -0.000053 18 O 0.000926 -0.000624 19 O -0.001115 0.000562 20 H 0.000562 0.000047 Mulliken charges and spin densities: 1 2 1 H 0.317136 -0.000033 2 C -1.030450 0.002893 3 H 0.280845 -0.001294 4 H 0.148678 0.002266 5 C 0.391456 -0.015603 6 H 0.426217 0.002468 7 C 0.615386 0.018725 8 H 0.380714 -0.002419 9 C -0.458263 -0.002288 10 H 0.340161 -0.001971 11 H 0.234857 0.001485 12 C -1.087762 0.000621 13 H 0.278188 0.000038 14 H 0.260997 0.000287 15 H 0.251071 0.000137 16 O -0.265358 0.284149 17 O -0.390163 0.707211 18 O -0.531894 0.003214 19 O -0.328502 -0.000059 20 H 0.166687 0.000173 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.283792 0.003832 5 C 0.817673 -0.013135 7 C 0.996100 0.016305 9 C 0.116756 -0.002774 12 C -0.297506 0.001083 16 O -0.265358 0.284149 17 O -0.390163 0.707211 18 O -0.531894 0.003214 19 O -0.161815 0.000114 Electronic spatial extent (au): = 1351.5257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9408 Y= 0.1857 Z= 0.7180 Tot= 2.0777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6149 YY= -55.9492 ZZ= -53.1334 XY= -2.8922 XZ= -6.7942 YZ= -3.8383 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3824 YY= -0.7167 ZZ= 2.0991 XY= -2.8922 XZ= -6.7942 YZ= -3.8383 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1629 YYY= 4.2525 ZZZ= -6.8016 XYY= 4.5686 XXY= 14.7306 XXZ= 0.1941 XZZ= 6.7217 YZZ= 9.5562 YYZ= -6.9845 XYZ= -5.3857 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -827.1297 YYYY= -529.6745 ZZZZ= -340.1731 XXXY= 16.8653 XXXZ= -15.5469 YYYX= 27.8895 YYYZ= -21.5512 ZZZX= -7.2843 ZZZY= -12.7418 XXYY= -214.5223 XXZZ= -194.0283 YYZZ= -130.8935 XXYZ= -20.8126 YYXZ= -13.4898 ZZXY= 13.4696 N-N= 5.053614443930D+02 E-N=-2.177597060387D+03 KE= 4.950199656062D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00029 -1.27447 -0.45476 -0.42512 2 C(13) 0.00016 0.17504 0.06246 0.05839 3 H(1) -0.00016 -0.70694 -0.25225 -0.23581 4 H(1) -0.00010 -0.46226 -0.16494 -0.15419 5 C(13) -0.01042 -11.71335 -4.17961 -3.90715 6 H(1) 0.00315 14.06782 5.01975 4.69252 7 C(13) 0.00477 5.36652 1.91491 1.79008 8 H(1) 0.00006 0.27347 0.09758 0.09122 9 C(13) -0.00017 -0.19298 -0.06886 -0.06437 10 H(1) 0.00004 0.16874 0.06021 0.05629 11 H(1) 0.00022 1.00170 0.35743 0.33413 12 C(13) 0.00008 0.08487 0.03029 0.02831 13 H(1) 0.00004 0.17716 0.06322 0.05909 14 H(1) 0.00000 -0.00581 -0.00207 -0.00194 15 H(1) 0.00003 0.14559 0.05195 0.04856 16 O(17) 0.04026 -24.40500 -8.70831 -8.14063 17 O(17) 0.03935 -23.85638 -8.51255 -7.95763 18 O(17) 0.00042 -0.25224 -0.09001 -0.08414 19 O(17) 0.00086 -0.52289 -0.18658 -0.17442 20 H(1) 0.00011 0.48384 0.17265 0.16139 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001481 -0.000511 0.001993 2 Atom -0.004005 -0.003484 0.007489 3 Atom -0.003148 -0.004211 0.007359 4 Atom -0.004120 -0.001478 0.005598 5 Atom 0.000196 -0.000058 -0.000138 6 Atom -0.007391 0.012431 -0.005040 7 Atom 0.020088 -0.016511 -0.003577 8 Atom 0.013027 -0.007784 -0.005243 9 Atom 0.005097 -0.002847 -0.002250 10 Atom 0.004732 -0.002424 -0.002308 11 Atom 0.001827 -0.002216 0.000389 12 Atom 0.002872 -0.001385 -0.001487 13 Atom 0.002115 -0.001097 -0.001018 14 Atom 0.003103 -0.001404 -0.001699 15 Atom 0.001461 -0.000664 -0.000797 16 Atom 0.799024 0.001278 -0.800302 17 Atom 1.523013 -0.079751 -1.443262 18 Atom 0.014966 -0.011061 -0.003905 19 Atom 0.002384 0.000036 -0.002419 20 Atom 0.000874 0.000393 -0.001267 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001291 0.002010 0.002823 2 Atom 0.001479 0.004927 0.004679 3 Atom 0.000150 0.003407 0.001005 4 Atom -0.000550 -0.001006 0.005302 5 Atom 0.011440 0.006488 0.009725 6 Atom 0.008694 0.002864 0.008228 7 Atom -0.000173 -0.015079 0.006025 8 Atom 0.006810 0.000375 0.000055 9 Atom -0.000384 0.004094 0.000091 10 Atom -0.005305 0.005267 -0.002973 11 Atom -0.000250 0.003084 -0.000347 12 Atom -0.001053 0.000745 -0.000110 13 Atom -0.000088 0.000510 -0.000002 14 Atom -0.001417 -0.000170 0.000101 15 Atom -0.000951 0.000699 -0.000264 16 Atom -1.106336 -0.257487 0.211327 17 Atom -2.056596 -0.504298 0.336849 18 Atom -0.001676 -0.013308 0.000137 19 Atom 0.003283 0.000059 0.000476 20 Atom 0.002081 -0.000236 -0.000286 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0024 -1.281 -0.457 -0.427 0.9079 0.0059 -0.4191 1 H(1) Bbb -0.0023 -1.251 -0.446 -0.417 -0.2178 0.8610 -0.4595 Bcc 0.0047 2.532 0.903 0.844 0.3582 0.5085 0.7830 Baa -0.0059 -0.791 -0.282 -0.264 0.8681 0.2727 -0.4149 2 C(13) Bbb -0.0051 -0.682 -0.243 -0.227 -0.3759 0.9069 -0.1903 Bcc 0.0110 1.473 0.525 0.491 0.3244 0.3211 0.8898 Baa -0.0044 -2.337 -0.834 -0.779 0.4925 0.8433 -0.2151 3 H(1) Bbb -0.0041 -2.170 -0.774 -0.724 0.8234 -0.5315 -0.1988 Bcc 0.0084 4.507 1.608 1.503 0.2820 0.0793 0.9561 Baa -0.0043 -2.302 -0.821 -0.768 0.1115 0.8810 -0.4598 4 H(1) Bbb -0.0042 -2.253 -0.804 -0.752 0.9897 -0.0564 0.1319 Bcc 0.0085 4.555 1.625 1.520 -0.0902 0.4698 0.8782 Baa -0.0122 -1.639 -0.585 -0.547 -0.5387 0.7737 -0.3335 5 C(13) Bbb -0.0064 -0.855 -0.305 -0.285 -0.6154 -0.0910 0.7830 Bcc 0.0186 2.494 0.890 0.832 0.5754 0.6270 0.5251 Baa -0.0107 -5.699 -2.033 -1.901 0.9235 -0.3754 0.0788 6 H(1) Bbb -0.0082 -4.372 -1.560 -1.458 -0.1978 -0.2901 0.9363 Bcc 0.0189 10.071 3.594 3.359 0.3287 0.8803 0.3422 Baa -0.0199 -2.665 -0.951 -0.889 -0.1784 0.8576 -0.4824 7 C(13) Bbb -0.0077 -1.039 -0.371 -0.346 0.4122 0.5103 0.7548 Bcc 0.0276 3.704 1.322 1.236 0.8935 -0.0642 -0.4445 Baa -0.0098 -5.237 -1.869 -1.747 -0.2859 0.9582 0.0120 8 H(1) Bbb -0.0052 -2.801 -0.999 -0.934 -0.0143 -0.0168 0.9998 Bcc 0.0151 8.038 2.868 2.681 0.9582 0.2856 0.0185 Baa -0.0041 -0.553 -0.197 -0.185 -0.4053 -0.1861 0.8951 9 C(13) Bbb -0.0028 -0.377 -0.135 -0.126 -0.0470 0.9820 0.1829 Bcc 0.0069 0.930 0.332 0.310 0.9130 -0.0321 0.4067 Baa -0.0054 -2.856 -1.019 -0.953 0.1361 0.8162 0.5615 10 H(1) Bbb -0.0051 -2.706 -0.965 -0.903 -0.5903 -0.3884 0.7076 Bcc 0.0104 5.562 1.985 1.855 0.7956 -0.4278 0.4290 Baa -0.0023 -1.226 -0.438 -0.409 -0.2272 0.8981 0.3767 11 H(1) Bbb -0.0020 -1.068 -0.381 -0.356 -0.5818 -0.4353 0.6870 Bcc 0.0043 2.295 0.819 0.765 0.7810 -0.0631 0.6213 Baa -0.0017 -0.226 -0.081 -0.075 0.2714 0.7306 -0.6266 12 C(13) Bbb -0.0016 -0.209 -0.074 -0.070 0.0252 0.6454 0.7634 Bcc 0.0032 0.434 0.155 0.145 0.9621 -0.2230 0.1568 Baa -0.0011 -0.593 -0.212 -0.198 0.1285 0.7128 -0.6895 13 H(1) Bbb -0.0011 -0.580 -0.207 -0.194 -0.0935 0.7009 0.7071 Bcc 0.0022 1.173 0.419 0.391 0.9873 -0.0264 0.1567 Baa -0.0018 -0.978 -0.349 -0.326 0.2446 0.8966 -0.3692 14 H(1) Bbb -0.0017 -0.900 -0.321 -0.300 0.1352 0.3455 0.9286 Bcc 0.0035 1.877 0.670 0.626 0.9601 -0.2771 -0.0367 Baa -0.0010 -0.548 -0.196 -0.183 0.3766 0.9224 -0.0862 15 H(1) Bbb -0.0010 -0.531 -0.189 -0.177 -0.2065 0.1743 0.9628 Bcc 0.0020 1.079 0.385 0.360 0.9031 -0.3448 0.2561 Baa -0.8537 61.772 22.042 20.605 -0.0682 -0.3217 0.9444 16 O(17) Bbb -0.7681 55.577 19.831 18.538 0.5826 0.7556 0.2995 Bcc 1.6218 -117.349 -41.873 -39.143 0.8099 -0.5706 -0.1359 Baa -1.5268 110.480 39.422 36.852 0.1971 0.0522 0.9790 17 O(17) Bbb -1.4846 107.423 38.331 35.832 0.5402 0.8275 -0.1529 Bcc 3.0114 -217.903 -77.753 -72.685 0.8181 -0.5590 -0.1349 Baa -0.0116 0.841 0.300 0.281 0.3117 0.7933 0.5230 18 O(17) Bbb -0.0103 0.744 0.266 0.248 0.3386 -0.6070 0.7189 Bcc 0.0219 -1.586 -0.566 -0.529 0.8878 -0.0470 -0.4578 Baa -0.0027 0.197 0.070 0.066 0.3328 -0.5313 0.7791 19 O(17) Bbb -0.0020 0.144 0.051 0.048 -0.4737 0.6202 0.6253 Bcc 0.0047 -0.341 -0.122 -0.114 0.8154 0.5771 0.0453 Baa -0.0015 -0.789 -0.282 -0.263 -0.6149 0.7294 0.2999 20 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 0.2651 -0.1670 0.9497 Bcc 0.0028 1.473 0.526 0.491 0.7427 0.6634 -0.0907 --------------------------------------------------------------------------------- 1\1\GINC-NODE227\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.568855 3066,1.1573229859,2.1722517775\C,-1.2528806118,0.4182695903,1.75832688 1\H,-1.067234279,-0.5384227812,2.2448718816\H,-2.2732497668,0.72606814 82,1.9778881123\C,-1.0362438578,0.3272850219,0.2669723846\H,-1.3729558 314,1.2293524354,-0.2401108127\C,0.4069266411,0.0392084148,-0.16660270 98\H,0.3992084532,-0.1166539167,-1.2499360847\C,1.0498218331,-1.152054 6484,0.5246119934\H,0.3303974308,-1.9722975266,0.5079232046\H,1.222344 2459,-0.9022962505,1.5730607502\C,2.353420852,-1.5858538888,-0.1325716 564\H,3.0868798115,-0.7807098998,-0.1182356857\H,2.1875799294,-1.87674 03914,-1.1708725148\H,2.7828846143,-2.4406556582,0.3883442242\O,-1.882 0344515,-0.7560935779,-0.2110124982\O,-2.0472598751,-0.7186513058,-1.5 015931836\O,1.2323445083,1.1551668403,0.1375395233\O,0.8484747545,2.24 88864497,-0.6893617016\H,1.553597906,2.2511249589,-1.3448438851\\Versi on=EM64L-G09RevD.01\State=2-A\HF=-497.8638897\S2=0.754639\S2-1=0.\S2A= 0.750014\RMSD=7.485e-09\RMSF=6.483e-06\Dipole=0.7623126,0.0748328,0.28 5379\Quadrupole=-0.9824519,-0.5621245,1.5445764,-2.1621794,-5.0504227, -2.8557835\PG=C01 [X(C5H11O4)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 1 days 18 hours 5 minutes 40.9 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 16:52:45 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-ss-avtz-16ooh-p01.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.5688553066,1.1573229859,2.1722517775 C,0,-1.2528806118,0.4182695903,1.758326881 H,0,-1.067234279,-0.5384227812,2.2448718816 H,0,-2.2732497668,0.7260681482,1.9778881123 C,0,-1.0362438578,0.3272850219,0.2669723846 H,0,-1.3729558314,1.2293524354,-0.2401108127 C,0,0.4069266411,0.0392084148,-0.1666027098 H,0,0.3992084532,-0.1166539167,-1.2499360847 C,0,1.0498218331,-1.1520546484,0.5246119934 H,0,0.3303974308,-1.9722975266,0.5079232046 H,0,1.2223442459,-0.9022962505,1.5730607502 C,0,2.353420852,-1.5858538888,-0.1325716564 H,0,3.0868798115,-0.7807098998,-0.1182356857 H,0,2.1875799294,-1.8767403914,-1.1708725148 H,0,2.7828846143,-2.4406556582,0.3883442242 O,0,-1.8820344515,-0.7560935779,-0.2110124982 O,0,-2.0472598751,-0.7186513058,-1.5015931836 O,0,1.2323445083,1.1551668403,0.1375395233 O,0,0.8484747545,2.2488864497,-0.6893617016 H,0,1.553597906,2.2511249589,-1.3448438851 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5098 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0882 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5342 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4552 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0945 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5199 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.421 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0912 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0915 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.091 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3017 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4238 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9627 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6204 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6871 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.0444 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5498 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.3369 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5431 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.4655 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 115.1799 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 106.6147 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.3621 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.5136 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.3079 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.4473 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 114.6157 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 109.7834 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.9679 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 109.1342 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 105.8123 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.6578 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.9257 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.8957 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9123 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.0983 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.1437 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.1095 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.8864 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.7717 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.1786 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9565 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8087 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 112.2124 calculate D2E/DX2 analytically ! ! A32 A(7,18,19) 108.8051 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 101.5213 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -69.3285 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 54.6517 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 174.8182 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 170.8377 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -65.182 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 54.9845 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 50.0994 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 174.0797 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -65.7538 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 173.4625 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 50.9325 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) -67.9703 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -60.9387 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 176.5313 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) 57.6285 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 54.2298 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -68.3002 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,18) 172.7969 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 163.675 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 44.5459 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -71.8253 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 46.0641 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -69.5232 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 167.7932 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -75.0914 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 169.3213 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 46.6376 calculate D2E/DX2 analytically ! ! D28 D(18,7,9,10) 167.175 calculate D2E/DX2 analytically ! ! D29 D(18,7,9,11) 51.5877 calculate D2E/DX2 analytically ! ! D30 D(18,7,9,12) -71.0959 calculate D2E/DX2 analytically ! ! D31 D(5,7,18,19) -67.3645 calculate D2E/DX2 analytically ! ! D32 D(8,7,18,19) 50.1559 calculate D2E/DX2 analytically ! ! D33 D(9,7,18,19) 168.446 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 60.0801 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -60.2685 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -179.9281 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -179.578 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 60.0734 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -59.5861 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -61.921 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 177.7304 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 58.0708 calculate D2E/DX2 analytically ! ! D43 D(7,18,19,20) -103.5399 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.568855 1.157323 2.172252 2 6 0 -1.252881 0.418270 1.758327 3 1 0 -1.067234 -0.538423 2.244872 4 1 0 -2.273250 0.726068 1.977888 5 6 0 -1.036244 0.327285 0.266972 6 1 0 -1.372956 1.229352 -0.240111 7 6 0 0.406927 0.039208 -0.166603 8 1 0 0.399208 -0.116654 -1.249936 9 6 0 1.049822 -1.152055 0.524612 10 1 0 0.330397 -1.972298 0.507923 11 1 0 1.222344 -0.902296 1.573061 12 6 0 2.353421 -1.585854 -0.132572 13 1 0 3.086880 -0.780710 -0.118236 14 1 0 2.187580 -1.876740 -1.170873 15 1 0 2.782885 -2.440656 0.388344 16 8 0 -1.882034 -0.756094 -0.211012 17 8 0 -2.047260 -0.718651 -1.501593 18 8 0 1.232345 1.155167 0.137540 19 8 0 0.848475 2.248886 -0.689362 20 1 0 1.553598 2.251125 -1.344844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088772 0.000000 3 H 1.768957 1.089243 0.000000 4 H 1.768818 1.088164 1.767680 0.000000 5 C 2.130142 1.509751 2.159282 2.148591 0.000000 6 H 2.543867 2.160099 3.064904 2.446087 1.088225 7 C 2.769941 2.569825 2.884791 3.500566 1.534183 8 H 3.777768 3.473498 3.813401 4.274466 2.135092 9 C 3.266199 3.048017 2.796027 4.084380 2.570310 10 H 3.656934 3.128113 2.650729 4.027524 2.685860 11 H 2.794541 2.811575 2.413691 3.877452 2.884260 12 C 4.623519 4.538438 4.295373 5.586153 3.912744 13 H 4.729345 4.877762 4.785357 5.949378 4.286745 14 H 5.289608 5.067943 4.904306 6.048827 4.161510 15 H 5.230864 5.132028 4.678525 6.174082 4.718259 16 O 3.326492 2.377659 2.596661 2.672291 1.455177 17 O 4.382020 3.542698 3.876717 3.774265 2.289970 18 O 2.717421 3.057174 3.549248 3.982487 2.418395 19 O 3.374784 3.709182 4.477584 4.379311 2.856447 20 H 4.251020 4.567860 5.247513 5.292552 3.606438 6 7 8 9 10 6 H 0.000000 7 C 2.142388 0.000000 8 H 2.443777 1.094515 0.000000 9 C 3.482205 1.519934 2.155081 0.000000 10 H 3.702908 2.122969 2.556994 1.091168 0.000000 11 H 3.816687 2.139571 3.043698 1.091507 1.753565 12 C 4.671492 2.535907 2.688122 1.522972 2.156895 13 H 4.893397 2.802990 2.990868 2.168123 3.067597 14 H 4.815760 2.801811 2.510464 2.166640 2.505317 15 H 5.579868 3.478918 3.710372 2.163924 2.499670 16 O 2.049879 2.423597 2.586951 3.048559 2.625048 17 O 2.416763 2.894751 2.531983 3.726293 3.356045 18 O 2.633574 1.420979 2.058332 2.346574 3.275931 19 O 2.485162 2.313205 2.472219 3.616721 4.418177 20 H 3.290771 2.756026 2.635906 3.915391 4.771401 11 12 13 14 15 11 H 0.000000 12 C 2.157723 0.000000 13 H 2.520270 1.089231 0.000000 14 H 3.067636 1.090957 1.765805 0.000000 15 H 2.491062 1.089256 1.761947 1.761688 0.000000 16 O 3.583498 4.316681 4.969841 4.328850 4.995843 17 O 4.491941 4.689590 5.317605 4.402774 5.465113 18 O 2.508780 2.973713 2.693017 3.437569 3.923903 19 O 3.897215 4.156935 3.809868 4.364155 5.186058 20 H 4.309056 4.102649 3.612138 4.179889 5.150523 16 17 18 19 20 16 O 0.000000 17 O 1.301653 0.000000 18 O 3.670662 4.117494 0.000000 19 O 4.088325 4.225077 1.423848 0.000000 20 H 4.704520 4.670152 1.871307 0.962736 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.567459 1.141233 2.178300 2 6 0 -1.253659 0.404514 1.763813 3 1 0 -1.066499 -0.554559 2.245062 4 1 0 -2.272910 0.711842 1.989150 5 6 0 -1.043405 0.320426 0.271141 6 1 0 -1.381747 1.225055 -0.230261 7 6 0 0.397747 0.033592 -0.169908 8 1 0 0.385342 -0.117169 -1.253919 9 6 0 1.042885 -1.161266 0.512962 10 1 0 0.322925 -1.981022 0.495472 11 1 0 1.219999 -0.916538 1.561832 12 6 0 2.343434 -1.592692 -0.151783 13 1 0 3.077410 -0.788031 -0.136776 14 1 0 2.173022 -1.878599 -1.190726 15 1 0 2.774614 -2.450172 0.363280 16 8 0 -1.891838 -0.760223 -0.208337 17 8 0 -2.062517 -0.716619 -1.498014 18 8 0 1.225089 1.147649 0.135970 19 8 0 0.838342 2.245459 -0.684142 20 1 0 1.540679 2.250390 -1.342594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6954137 1.2103079 1.0085997 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 505.3736062082 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 = 505.3614443930 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p01.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) = -497.863889722 A.U. after 1 cycles NFock= 1 Conv=0.52D-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 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 0.88953358D+02 **** Warning!!: The largest beta MO coefficient is 0.88939018D+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= 6.48D+01 1.54D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D+01 4.26D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.69D-01 1.67D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.72D-02 1.42D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.29D-04 1.69D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.38D-06 1.13D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.63D-08 8.31D-06. 41 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.02D-10 1.03D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.62D-12 1.05D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.49D-14 1.28D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 6.98D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 470 with 63 vectors. Isotropic polarizability for W= 0.000000 83.11 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 -- -19.37461 -19.32715 -19.32258 -19.32199 -10.35491 Alpha occ. eigenvalues -- -10.35396 -10.29737 -10.29003 -10.28166 -1.30901 Alpha occ. eigenvalues -- -1.25062 -1.03808 -0.99103 -0.89015 -0.85299 Alpha occ. eigenvalues -- -0.79294 -0.73462 -0.68311 -0.64403 -0.62848 Alpha occ. eigenvalues -- -0.60893 -0.58864 -0.56244 -0.55279 -0.54028 Alpha occ. eigenvalues -- -0.52853 -0.49799 -0.49196 -0.47399 -0.46742 Alpha occ. eigenvalues -- -0.44965 -0.44030 -0.42063 -0.40331 -0.38541 Alpha occ. eigenvalues -- -0.36888 -0.35207 Alpha virt. eigenvalues -- 0.02851 0.03350 0.03599 0.04504 0.05230 Alpha virt. eigenvalues -- 0.05430 0.06023 0.06267 0.06903 0.07855 Alpha virt. eigenvalues -- 0.08337 0.09759 0.09983 0.10616 0.11106 Alpha virt. eigenvalues -- 0.11746 0.12060 0.12249 0.12825 0.13101 Alpha virt. eigenvalues -- 0.13548 0.14101 0.14289 0.14815 0.15365 Alpha virt. eigenvalues -- 0.15490 0.15852 0.16320 0.16937 0.18427 Alpha virt. eigenvalues -- 0.18743 0.19494 0.19629 0.20071 0.20404 Alpha virt. eigenvalues -- 0.21428 0.21848 0.22278 0.22889 0.23447 Alpha virt. eigenvalues -- 0.23863 0.24057 0.24686 0.25113 0.25331 Alpha virt. eigenvalues -- 0.25488 0.26576 0.27200 0.27628 0.28102 Alpha virt. eigenvalues -- 0.28252 0.28893 0.29559 0.29982 0.30570 Alpha virt. eigenvalues -- 0.31267 0.31619 0.32011 0.32399 0.33240 Alpha virt. eigenvalues -- 0.33491 0.34587 0.35002 0.35389 0.35747 Alpha virt. eigenvalues -- 0.36181 0.36519 0.36736 0.37826 0.38099 Alpha virt. eigenvalues -- 0.38587 0.38808 0.39776 0.40028 0.40227 Alpha virt. eigenvalues -- 0.40703 0.41431 0.41940 0.42162 0.42420 Alpha virt. eigenvalues -- 0.42648 0.43047 0.43421 0.44342 0.45052 Alpha virt. eigenvalues -- 0.45360 0.45938 0.46063 0.46945 0.47284 Alpha virt. eigenvalues -- 0.47589 0.48206 0.48723 0.49780 0.50629 Alpha virt. eigenvalues -- 0.50964 0.51273 0.51950 0.52320 0.52826 Alpha virt. eigenvalues -- 0.53737 0.54302 0.54755 0.55235 0.55475 Alpha virt. eigenvalues -- 0.56345 0.56749 0.57120 0.57857 0.58254 Alpha virt. eigenvalues -- 0.58570 0.59321 0.60042 0.60986 0.61442 Alpha virt. eigenvalues -- 0.61546 0.61828 0.63237 0.64559 0.65730 Alpha virt. eigenvalues -- 0.66045 0.66287 0.67576 0.68843 0.69844 Alpha virt. eigenvalues -- 0.69955 0.71048 0.71475 0.72889 0.73059 Alpha virt. eigenvalues -- 0.74090 0.75237 0.75752 0.76444 0.77400 Alpha virt. eigenvalues -- 0.77514 0.78561 0.79177 0.79711 0.80377 Alpha virt. eigenvalues -- 0.80769 0.81097 0.81639 0.82225 0.83262 Alpha virt. eigenvalues -- 0.83344 0.84026 0.84614 0.85601 0.86255 Alpha virt. eigenvalues -- 0.86769 0.87369 0.88054 0.88157 0.88458 Alpha virt. eigenvalues -- 0.89337 0.89777 0.90476 0.91327 0.92077 Alpha virt. eigenvalues -- 0.92781 0.93615 0.93923 0.94221 0.94687 Alpha virt. eigenvalues -- 0.95493 0.96097 0.96627 0.97475 0.97892 Alpha virt. eigenvalues -- 0.98449 0.99764 1.00582 1.01118 1.01610 Alpha virt. eigenvalues -- 1.02245 1.02395 1.02927 1.03496 1.03663 Alpha virt. eigenvalues -- 1.05291 1.05705 1.06001 1.06996 1.07983 Alpha virt. eigenvalues -- 1.08562 1.09740 1.10131 1.11048 1.11736 Alpha virt. eigenvalues -- 1.11960 1.12540 1.13282 1.13934 1.14276 Alpha virt. eigenvalues -- 1.15762 1.16033 1.17364 1.18174 1.18327 Alpha virt. eigenvalues -- 1.19321 1.19874 1.20406 1.21068 1.22336 Alpha virt. eigenvalues -- 1.22610 1.23837 1.24550 1.25379 1.26221 Alpha virt. eigenvalues -- 1.26714 1.27055 1.27954 1.29035 1.29232 Alpha virt. eigenvalues -- 1.30119 1.30911 1.32480 1.33002 1.33974 Alpha virt. eigenvalues -- 1.34759 1.36347 1.36404 1.37723 1.38335 Alpha virt. eigenvalues -- 1.38872 1.40365 1.40968 1.41873 1.43334 Alpha virt. eigenvalues -- 1.44527 1.45174 1.45620 1.46242 1.46921 Alpha virt. eigenvalues -- 1.47824 1.48385 1.50014 1.50430 1.51151 Alpha virt. eigenvalues -- 1.51507 1.52145 1.53009 1.53675 1.54317 Alpha virt. eigenvalues -- 1.54947 1.55261 1.55804 1.56699 1.57210 Alpha virt. eigenvalues -- 1.58392 1.58852 1.59248 1.60825 1.61686 Alpha virt. eigenvalues -- 1.61843 1.62779 1.63648 1.63813 1.64812 Alpha virt. eigenvalues -- 1.65683 1.66173 1.66789 1.67383 1.67894 Alpha virt. eigenvalues -- 1.69251 1.70123 1.71587 1.72737 1.72969 Alpha virt. eigenvalues -- 1.73865 1.74281 1.74735 1.75587 1.76218 Alpha virt. eigenvalues -- 1.77988 1.78391 1.79395 1.80262 1.81046 Alpha virt. eigenvalues -- 1.82394 1.83276 1.84278 1.84547 1.86561 Alpha virt. eigenvalues -- 1.87400 1.88416 1.89054 1.89859 1.90769 Alpha virt. eigenvalues -- 1.91648 1.93001 1.93380 1.94671 1.95572 Alpha virt. eigenvalues -- 1.96283 1.96654 1.96922 1.98215 1.99401 Alpha virt. eigenvalues -- 1.99668 2.00835 2.03171 2.04014 2.05673 Alpha virt. eigenvalues -- 2.07340 2.07628 2.09515 2.10257 2.10527 Alpha virt. eigenvalues -- 2.11627 2.12590 2.13366 2.14537 2.15205 Alpha virt. eigenvalues -- 2.15652 2.17262 2.17366 2.18745 2.19024 Alpha virt. eigenvalues -- 2.19481 2.20507 2.22460 2.23406 2.24513 Alpha virt. eigenvalues -- 2.26077 2.26756 2.27557 2.28248 2.29759 Alpha virt. eigenvalues -- 2.30949 2.32267 2.33171 2.34174 2.35819 Alpha virt. eigenvalues -- 2.36235 2.37463 2.39400 2.40796 2.41431 Alpha virt. eigenvalues -- 2.41757 2.44447 2.46215 2.48174 2.49145 Alpha virt. eigenvalues -- 2.50166 2.51377 2.52655 2.54610 2.56130 Alpha virt. eigenvalues -- 2.58448 2.58941 2.60011 2.62476 2.63942 Alpha virt. eigenvalues -- 2.64312 2.67870 2.68133 2.72177 2.72502 Alpha virt. eigenvalues -- 2.74545 2.75677 2.79305 2.79829 2.82944 Alpha virt. eigenvalues -- 2.83334 2.85058 2.87180 2.87909 2.88508 Alpha virt. eigenvalues -- 2.92885 2.94368 2.95400 2.95831 2.99109 Alpha virt. eigenvalues -- 3.03204 3.05510 3.07116 3.08706 3.09614 Alpha virt. eigenvalues -- 3.12382 3.14473 3.15196 3.17065 3.20108 Alpha virt. eigenvalues -- 3.21049 3.23310 3.23661 3.24638 3.26515 Alpha virt. eigenvalues -- 3.30647 3.33163 3.35963 3.36533 3.36677 Alpha virt. eigenvalues -- 3.37498 3.40294 3.41102 3.42339 3.44029 Alpha virt. eigenvalues -- 3.44147 3.45796 3.46160 3.46501 3.49590 Alpha virt. eigenvalues -- 3.49855 3.51492 3.52547 3.53694 3.54407 Alpha virt. eigenvalues -- 3.56668 3.58144 3.58361 3.60199 3.61887 Alpha virt. eigenvalues -- 3.64018 3.65292 3.65898 3.66934 3.68203 Alpha virt. eigenvalues -- 3.69569 3.71097 3.72664 3.73638 3.73871 Alpha virt. eigenvalues -- 3.75533 3.75863 3.76247 3.77980 3.79009 Alpha virt. eigenvalues -- 3.80053 3.82105 3.83139 3.84192 3.86719 Alpha virt. eigenvalues -- 3.87738 3.88596 3.90149 3.90725 3.93844 Alpha virt. eigenvalues -- 3.95351 3.98485 3.99811 4.00896 4.01525 Alpha virt. eigenvalues -- 4.02796 4.04117 4.05852 4.05994 4.06903 Alpha virt. eigenvalues -- 4.07743 4.08707 4.10417 4.11532 4.13008 Alpha virt. eigenvalues -- 4.13987 4.16171 4.16886 4.18476 4.18906 Alpha virt. eigenvalues -- 4.20788 4.22662 4.23921 4.26033 4.27022 Alpha virt. eigenvalues -- 4.30111 4.31185 4.33011 4.35571 4.35844 Alpha virt. eigenvalues -- 4.36659 4.40539 4.41871 4.42304 4.44444 Alpha virt. eigenvalues -- 4.45600 4.46176 4.47506 4.48067 4.50059 Alpha virt. eigenvalues -- 4.51003 4.52964 4.53491 4.56664 4.56780 Alpha virt. eigenvalues -- 4.58684 4.60291 4.61181 4.61425 4.62587 Alpha virt. eigenvalues -- 4.63534 4.65699 4.67628 4.69029 4.69240 Alpha virt. eigenvalues -- 4.70483 4.74385 4.77721 4.78649 4.80014 Alpha virt. eigenvalues -- 4.81282 4.81920 4.84949 4.88963 4.89874 Alpha virt. eigenvalues -- 4.92191 4.92703 4.95444 4.97229 4.98355 Alpha virt. eigenvalues -- 4.99562 5.00397 5.01739 5.02821 5.04088 Alpha virt. eigenvalues -- 5.04668 5.09293 5.10355 5.10543 5.12599 Alpha virt. eigenvalues -- 5.12750 5.15104 5.16921 5.18836 5.19752 Alpha virt. eigenvalues -- 5.20523 5.23126 5.25319 5.25996 5.27203 Alpha virt. eigenvalues -- 5.28890 5.29974 5.32287 5.35528 5.37107 Alpha virt. eigenvalues -- 5.41033 5.41897 5.42877 5.46202 5.47407 Alpha virt. eigenvalues -- 5.50170 5.53504 5.56257 5.57701 5.61221 Alpha virt. eigenvalues -- 5.64103 5.65909 5.68828 5.70967 5.74080 Alpha virt. eigenvalues -- 5.77263 5.78941 5.83434 5.86276 5.87378 Alpha virt. eigenvalues -- 5.90565 5.94174 5.94697 5.98098 5.99753 Alpha virt. eigenvalues -- 6.00366 6.03044 6.04444 6.08898 6.12118 Alpha virt. eigenvalues -- 6.15693 6.20315 6.23250 6.26656 6.27111 Alpha virt. eigenvalues -- 6.29122 6.32168 6.35449 6.42797 6.46546 Alpha virt. eigenvalues -- 6.47616 6.49100 6.49943 6.52388 6.53292 Alpha virt. eigenvalues -- 6.55004 6.57930 6.61214 6.63111 6.65287 Alpha virt. eigenvalues -- 6.67380 6.69307 6.70851 6.73492 6.76322 Alpha virt. eigenvalues -- 6.79279 6.79559 6.80957 6.88944 6.91569 Alpha virt. eigenvalues -- 6.93341 6.95776 6.98759 7.01211 7.03543 Alpha virt. eigenvalues -- 7.03737 7.08665 7.13219 7.15948 7.19661 Alpha virt. eigenvalues -- 7.22671 7.25517 7.27830 7.29604 7.33607 Alpha virt. eigenvalues -- 7.38347 7.45799 7.49237 7.62813 7.72080 Alpha virt. eigenvalues -- 7.81818 7.83296 7.96897 8.23276 8.33570 Alpha virt. eigenvalues -- 8.37400 13.53675 15.14982 15.35458 15.75046 Alpha virt. eigenvalues -- 17.42301 17.72382 18.02777 18.32148 18.86653 Beta occ. eigenvalues -- -19.36576 -19.32706 -19.32199 -19.30581 -10.35525 Beta occ. eigenvalues -- -10.35365 -10.29737 -10.29001 -10.28166 -1.28083 Beta occ. eigenvalues -- -1.25040 -1.03702 -0.96451 -0.88712 -0.84023 Beta occ. eigenvalues -- -0.79196 -0.73225 -0.68036 -0.63719 -0.61738 Beta occ. eigenvalues -- -0.59599 -0.57390 -0.55639 -0.54780 -0.52819 Beta occ. eigenvalues -- -0.50242 -0.49163 -0.48500 -0.47205 -0.46617 Beta occ. eigenvalues -- -0.44773 -0.43717 -0.41851 -0.39582 -0.37360 Beta occ. eigenvalues -- -0.34751 Beta virt. eigenvalues -- -0.03326 0.02859 0.03353 0.03620 0.04534 Beta virt. eigenvalues -- 0.05236 0.05493 0.06041 0.06300 0.06907 Beta virt. eigenvalues -- 0.07901 0.08344 0.09769 0.10014 0.10646 Beta virt. eigenvalues -- 0.11154 0.11760 0.12102 0.12295 0.12958 Beta virt. eigenvalues -- 0.13131 0.13571 0.14147 0.14498 0.14881 Beta virt. eigenvalues -- 0.15412 0.15580 0.15896 0.16346 0.16958 Beta virt. eigenvalues -- 0.18508 0.18898 0.19522 0.19716 0.20130 Beta virt. eigenvalues -- 0.20525 0.21625 0.22039 0.22401 0.23020 Beta virt. eigenvalues -- 0.23722 0.23921 0.24137 0.25044 0.25217 Beta virt. eigenvalues -- 0.25409 0.25601 0.26711 0.27305 0.27704 Beta virt. eigenvalues -- 0.28173 0.28424 0.29071 0.29638 0.30027 Beta virt. eigenvalues -- 0.30711 0.31435 0.31720 0.32050 0.32414 Beta virt. eigenvalues -- 0.33274 0.33548 0.34622 0.35069 0.35417 Beta virt. eigenvalues -- 0.35816 0.36198 0.36556 0.36764 0.37848 Beta virt. eigenvalues -- 0.38110 0.38630 0.38823 0.39806 0.40087 Beta virt. eigenvalues -- 0.40250 0.40754 0.41474 0.41963 0.42192 Beta virt. eigenvalues -- 0.42440 0.42681 0.43140 0.43443 0.44356 Beta virt. eigenvalues -- 0.45077 0.45393 0.45955 0.46094 0.47041 Beta virt. eigenvalues -- 0.47309 0.47608 0.48238 0.48770 0.49798 Beta virt. eigenvalues -- 0.50678 0.50989 0.51290 0.51980 0.52378 Beta virt. eigenvalues -- 0.52830 0.53781 0.54333 0.54770 0.55256 Beta virt. eigenvalues -- 0.55494 0.56389 0.56782 0.57155 0.57928 Beta virt. eigenvalues -- 0.58286 0.58585 0.59372 0.60112 0.61032 Beta virt. eigenvalues -- 0.61467 0.61615 0.61843 0.63312 0.64594 Beta virt. eigenvalues -- 0.65757 0.66132 0.66318 0.67652 0.68890 Beta virt. eigenvalues -- 0.69937 0.70016 0.71129 0.71543 0.72910 Beta virt. eigenvalues -- 0.73233 0.74145 0.75313 0.75825 0.76497 Beta virt. eigenvalues -- 0.77516 0.77695 0.78892 0.79257 0.79771 Beta virt. eigenvalues -- 0.80407 0.80814 0.81267 0.81699 0.82330 Beta virt. eigenvalues -- 0.83337 0.83624 0.84153 0.84691 0.85671 Beta virt. eigenvalues -- 0.86327 0.86803 0.87444 0.88132 0.88309 Beta virt. eigenvalues -- 0.88570 0.89380 0.89841 0.90538 0.91416 Beta virt. eigenvalues -- 0.92112 0.92803 0.93692 0.93996 0.94269 Beta virt. eigenvalues -- 0.94731 0.95540 0.96140 0.96661 0.97593 Beta virt. eigenvalues -- 0.98033 0.98612 0.99782 1.00697 1.01209 Beta virt. eigenvalues -- 1.01682 1.02282 1.02463 1.02958 1.03550 Beta virt. eigenvalues -- 1.03770 1.05344 1.05802 1.06089 1.07169 Beta virt. eigenvalues -- 1.08016 1.08624 1.09798 1.10179 1.11066 Beta virt. eigenvalues -- 1.11820 1.12068 1.12588 1.13363 1.13966 Beta virt. eigenvalues -- 1.14284 1.15830 1.16215 1.17415 1.18258 Beta virt. eigenvalues -- 1.18362 1.19416 1.19937 1.20431 1.21130 Beta virt. eigenvalues -- 1.22453 1.22626 1.23966 1.24585 1.25498 Beta virt. eigenvalues -- 1.26306 1.26737 1.27083 1.28026 1.29087 Beta virt. eigenvalues -- 1.29264 1.30153 1.30942 1.32534 1.33034 Beta virt. eigenvalues -- 1.34010 1.34904 1.36410 1.36508 1.37820 Beta virt. eigenvalues -- 1.38469 1.38904 1.40429 1.41044 1.41941 Beta virt. eigenvalues -- 1.43509 1.44591 1.45212 1.45670 1.46348 Beta virt. eigenvalues -- 1.47038 1.47898 1.48607 1.50055 1.50469 Beta virt. eigenvalues -- 1.51185 1.51565 1.52185 1.53115 1.53795 Beta virt. eigenvalues -- 1.54391 1.55005 1.55317 1.55864 1.56796 Beta virt. eigenvalues -- 1.57253 1.58441 1.58887 1.59284 1.60892 Beta virt. eigenvalues -- 1.61799 1.61878 1.62866 1.63795 1.63832 Beta virt. eigenvalues -- 1.64872 1.65719 1.66203 1.66987 1.67427 Beta virt. eigenvalues -- 1.67928 1.69296 1.70229 1.71661 1.72839 Beta virt. eigenvalues -- 1.73009 1.73957 1.74408 1.74854 1.75644 Beta virt. eigenvalues -- 1.76259 1.78054 1.78473 1.79435 1.80375 Beta virt. eigenvalues -- 1.81098 1.82500 1.83325 1.84314 1.84579 Beta virt. eigenvalues -- 1.86610 1.87502 1.88471 1.89154 1.89988 Beta virt. eigenvalues -- 1.90864 1.91718 1.93155 1.93473 1.94833 Beta virt. eigenvalues -- 1.95651 1.96331 1.96782 1.97169 1.98355 Beta virt. eigenvalues -- 1.99505 1.99776 2.01017 2.03416 2.04305 Beta virt. eigenvalues -- 2.05774 2.07419 2.08204 2.09700 2.10913 Beta virt. eigenvalues -- 2.11051 2.11924 2.12696 2.13712 2.14702 Beta virt. eigenvalues -- 2.15747 2.15942 2.17500 2.18037 2.18964 Beta virt. eigenvalues -- 2.19127 2.19940 2.21139 2.22806 2.23689 Beta virt. eigenvalues -- 2.24658 2.26300 2.27207 2.27598 2.28557 Beta virt. eigenvalues -- 2.29997 2.31212 2.32775 2.33386 2.34308 Beta virt. eigenvalues -- 2.35982 2.36329 2.37725 2.39615 2.41105 Beta virt. eigenvalues -- 2.41587 2.41912 2.44961 2.46359 2.48431 Beta virt. eigenvalues -- 2.49442 2.50485 2.51604 2.53026 2.54895 Beta virt. eigenvalues -- 2.56358 2.58634 2.59215 2.60240 2.62695 Beta virt. eigenvalues -- 2.64370 2.64566 2.68069 2.68242 2.72371 Beta virt. eigenvalues -- 2.72733 2.74665 2.75975 2.79621 2.79963 Beta virt. eigenvalues -- 2.83020 2.83628 2.85374 2.87561 2.88189 Beta virt. eigenvalues -- 2.88646 2.93102 2.94708 2.95536 2.95983 Beta virt. eigenvalues -- 2.99266 3.03683 3.05869 3.07203 3.09162 Beta virt. eigenvalues -- 3.09733 3.12487 3.14578 3.15523 3.17124 Beta virt. eigenvalues -- 3.20246 3.21149 3.23383 3.24384 3.24942 Beta virt. eigenvalues -- 3.26553 3.30827 3.33690 3.36123 3.36607 Beta virt. eigenvalues -- 3.36872 3.37922 3.40481 3.41156 3.42603 Beta virt. eigenvalues -- 3.44107 3.44192 3.45868 3.46286 3.46579 Beta virt. eigenvalues -- 3.49688 3.49938 3.51667 3.52588 3.53766 Beta virt. eigenvalues -- 3.54467 3.56744 3.58182 3.58389 3.60232 Beta virt. eigenvalues -- 3.61945 3.64137 3.65338 3.65935 3.66953 Beta virt. eigenvalues -- 3.68246 3.69717 3.71149 3.72715 3.73709 Beta virt. eigenvalues -- 3.73892 3.75574 3.75884 3.76293 3.78045 Beta virt. eigenvalues -- 3.79084 3.80102 3.82133 3.83172 3.84291 Beta virt. eigenvalues -- 3.86790 3.87792 3.88649 3.90235 3.90832 Beta virt. eigenvalues -- 3.93909 3.95388 3.98522 3.99989 4.01127 Beta virt. eigenvalues -- 4.01606 4.02901 4.04293 4.05916 4.06100 Beta virt. eigenvalues -- 4.06986 4.07887 4.08771 4.10480 4.11629 Beta virt. eigenvalues -- 4.13076 4.14036 4.16232 4.17017 4.18642 Beta virt. eigenvalues -- 4.18991 4.20902 4.22748 4.23948 4.26113 Beta virt. eigenvalues -- 4.27275 4.30257 4.31233 4.33098 4.35844 Beta virt. eigenvalues -- 4.36834 4.37476 4.40674 4.42115 4.42427 Beta virt. eigenvalues -- 4.44588 4.45648 4.46283 4.47621 4.48612 Beta virt. eigenvalues -- 4.50234 4.51138 4.53198 4.53653 4.56799 Beta virt. eigenvalues -- 4.57090 4.58848 4.60452 4.61440 4.61910 Beta virt. eigenvalues -- 4.62815 4.63660 4.66211 4.67766 4.69377 Beta virt. eigenvalues -- 4.69525 4.70718 4.74406 4.78021 4.78914 Beta virt. eigenvalues -- 4.80083 4.81750 4.82607 4.85384 4.88994 Beta virt. eigenvalues -- 4.90016 4.92342 4.92844 4.95523 4.97385 Beta virt. eigenvalues -- 4.98434 4.99625 5.00531 5.01811 5.02907 Beta virt. eigenvalues -- 5.04170 5.04727 5.09353 5.10433 5.10593 Beta virt. eigenvalues -- 5.12672 5.12815 5.15173 5.17002 5.18900 Beta virt. eigenvalues -- 5.19768 5.20568 5.23242 5.25350 5.26049 Beta virt. eigenvalues -- 5.27272 5.28940 5.30051 5.32358 5.35573 Beta virt. eigenvalues -- 5.37155 5.41085 5.41926 5.42926 5.46218 Beta virt. eigenvalues -- 5.47460 5.50235 5.53542 5.56339 5.57717 Beta virt. eigenvalues -- 5.61295 5.64222 5.66117 5.68920 5.71014 Beta virt. eigenvalues -- 5.74322 5.77401 5.79003 5.83929 5.87107 Beta virt. eigenvalues -- 5.87422 5.90988 5.94267 5.95517 5.98325 Beta virt. eigenvalues -- 6.00014 6.01075 6.03961 6.04732 6.09452 Beta virt. eigenvalues -- 6.12167 6.15900 6.22242 6.25220 6.27966 Beta virt. eigenvalues -- 6.29562 6.30992 6.33046 6.36043 6.43823 Beta virt. eigenvalues -- 6.46719 6.49343 6.49479 6.50605 6.52608 Beta virt. eigenvalues -- 6.54527 6.55687 6.58091 6.62520 6.63854 Beta virt. eigenvalues -- 6.66955 6.68119 6.69542 6.72337 6.74323 Beta virt. eigenvalues -- 6.76563 6.80511 6.84615 6.84833 6.89280 Beta virt. eigenvalues -- 6.92355 6.93924 6.95844 7.01675 7.03102 Beta virt. eigenvalues -- 7.03765 7.05525 7.08949 7.13415 7.19430 Beta virt. eigenvalues -- 7.20883 7.23819 7.26597 7.28004 7.31814 Beta virt. eigenvalues -- 7.34085 7.39889 7.46790 7.51041 7.62854 Beta virt. eigenvalues -- 7.72138 7.82194 7.83953 7.98099 8.23313 Beta virt. eigenvalues -- 8.34563 8.37412 13.56529 15.15487 15.36193 Beta virt. eigenvalues -- 15.75216 17.42302 17.72367 18.02816 18.32152 Beta virt. eigenvalues -- 18.86661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.336293 0.352923 -0.006026 0.001365 0.008698 0.000171 2 C 0.352923 6.212552 0.331809 0.491233 -0.250256 -0.164600 3 H -0.006026 0.331809 0.428480 -0.026416 0.022578 -0.011371 4 H 0.001365 0.491233 -0.026416 0.479828 -0.081646 -0.031348 5 C 0.008698 -0.250256 0.022578 -0.081646 5.886205 0.398876 6 H 0.000171 -0.164600 -0.011371 -0.031348 0.398876 0.644266 7 C -0.026974 0.039684 -0.035276 -0.001910 -0.351626 -0.102301 8 H -0.002313 0.034461 0.004626 -0.003982 -0.025807 -0.025528 9 C 0.005372 -0.026566 0.005191 0.001247 0.093437 0.015836 10 H -0.000160 -0.001858 0.005243 -0.000250 -0.008204 0.004877 11 H -0.007666 -0.018761 -0.011827 -0.001563 0.033153 0.007142 12 C 0.001114 -0.005013 0.000127 -0.000032 -0.050948 -0.002295 13 H 0.000147 0.000712 0.000057 -0.000008 -0.005555 -0.000342 14 H 0.000099 -0.000130 0.000069 0.000243 0.008247 -0.000015 15 H 0.000233 -0.000066 -0.000432 -0.000099 -0.003749 -0.000032 16 O -0.000409 0.052455 0.014244 0.019116 -0.051934 -0.132715 17 O -0.000613 -0.004068 -0.003047 -0.003277 -0.092638 -0.004213 18 O 0.012659 -0.016110 0.001669 0.008620 0.023011 -0.008058 19 O 0.008227 0.001854 -0.000760 0.000522 0.058979 -0.013669 20 H -0.000275 0.000193 0.000217 -0.000319 -0.002278 -0.000898 7 8 9 10 11 12 1 H -0.026974 -0.002313 0.005372 -0.000160 -0.007666 0.001114 2 C 0.039684 0.034461 -0.026566 -0.001858 -0.018761 -0.005013 3 H -0.035276 0.004626 0.005191 0.005243 -0.011827 0.000127 4 H -0.001910 -0.003982 0.001247 -0.000250 -0.001563 -0.000032 5 C -0.351626 -0.025807 0.093437 -0.008204 0.033153 -0.050948 6 H -0.102301 -0.025528 0.015836 0.004877 0.007142 -0.002295 7 C 5.975057 0.259081 -0.205696 -0.002117 -0.102444 0.104905 8 H 0.259081 0.621865 -0.072347 0.014619 0.005994 -0.037740 9 C -0.205696 -0.072347 5.953907 0.370780 0.443175 -0.162996 10 H -0.002117 0.014619 0.370780 0.390712 -0.028595 -0.049878 11 H -0.102444 0.005994 0.443175 -0.028595 0.578650 -0.092104 12 C 0.104905 -0.037740 -0.162996 -0.049878 -0.092104 6.144856 13 H -0.003411 0.000491 0.001419 0.006149 -0.018955 0.397527 14 H -0.009319 -0.014036 0.011367 -0.012664 0.000379 0.386921 15 H 0.004397 -0.004066 -0.049804 -0.011006 -0.000829 0.440720 16 O 0.069671 -0.033119 0.010885 -0.024756 -0.003982 0.011032 17 O 0.049232 -0.010616 -0.006313 0.006138 -0.004514 0.000049 18 O -0.116313 -0.123874 0.079857 0.002769 -0.007338 0.005367 19 O -0.174698 0.010557 -0.001031 -0.001395 -0.003307 -0.002489 20 H 0.014672 0.021021 -0.009458 -0.000565 -0.001462 -0.001362 13 14 15 16 17 18 1 H 0.000147 0.000099 0.000233 -0.000409 -0.000613 0.012659 2 C 0.000712 -0.000130 -0.000066 0.052455 -0.004068 -0.016110 3 H 0.000057 0.000069 -0.000432 0.014244 -0.003047 0.001669 4 H -0.000008 0.000243 -0.000099 0.019116 -0.003277 0.008620 5 C -0.005555 0.008247 -0.003749 -0.051934 -0.092638 0.023011 6 H -0.000342 -0.000015 -0.000032 -0.132715 -0.004213 -0.008058 7 C -0.003411 -0.009319 0.004397 0.069671 0.049232 -0.116313 8 H 0.000491 -0.014036 -0.004066 -0.033119 -0.010616 -0.123874 9 C 0.001419 0.011367 -0.049804 0.010885 -0.006313 0.079857 10 H 0.006149 -0.012664 -0.011006 -0.024756 0.006138 0.002769 11 H -0.018955 0.000379 -0.000829 -0.003982 -0.004514 -0.007338 12 C 0.397527 0.386921 0.440720 0.011032 0.000049 0.005367 13 H 0.363943 -0.000248 -0.015627 0.000211 0.000638 -0.004063 14 H -0.000248 0.366210 0.005462 0.002129 -0.000552 -0.004826 15 H -0.015627 0.005462 0.380181 0.000698 -0.000293 0.002770 16 O 0.000211 0.002129 0.000698 8.614119 -0.295411 0.008526 17 O 0.000638 -0.000552 -0.000293 -0.295411 8.757237 0.010076 18 O -0.004063 -0.004826 0.002770 0.008526 0.010076 8.825674 19 O -0.000454 0.000171 0.000236 0.005922 -0.007555 -0.196572 20 H -0.000816 -0.000505 0.000233 -0.001321 -0.000097 0.028050 19 20 1 H 0.008227 -0.000275 2 C 0.001854 0.000193 3 H -0.000760 0.000217 4 H 0.000522 -0.000319 5 C 0.058979 -0.002278 6 H -0.013669 -0.000898 7 C -0.174698 0.014672 8 H 0.010557 0.021021 9 C -0.001031 -0.009458 10 H -0.001395 -0.000565 11 H -0.003307 -0.001462 12 C -0.002489 -0.001362 13 H -0.000454 -0.000816 14 H 0.000171 -0.000505 15 H 0.000236 0.000233 16 O 0.005922 -0.001321 17 O -0.007555 -0.000097 18 O -0.196572 0.028050 19 O 8.473555 0.170410 20 H 0.170410 0.617871 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000675 -0.002967 0.002255 -0.003532 0.006859 0.001395 2 C -0.002967 0.010631 -0.002689 0.008510 -0.014377 -0.006983 3 H 0.002255 -0.002689 -0.005108 0.000667 0.001511 0.000360 4 H -0.003532 0.008510 0.000667 0.008591 -0.018261 -0.003222 5 C 0.006859 -0.014377 0.001511 -0.018261 -0.005320 0.005154 6 H 0.001395 -0.006983 0.000360 -0.003222 0.005154 0.020664 7 C -0.004275 0.007787 0.003148 0.000905 0.017638 -0.003178 8 H 0.000742 0.000188 -0.000467 -0.000671 0.005235 -0.000158 9 C -0.000323 -0.001322 -0.000068 0.000546 -0.000154 0.000602 10 H -0.000682 -0.000599 0.000941 0.000587 -0.001219 -0.000506 11 H 0.001717 0.001496 -0.000546 -0.000669 -0.005498 -0.000433 12 C -0.000255 -0.001210 0.000032 0.000180 0.001178 0.000357 13 H -0.000018 -0.000236 0.000076 -0.000014 -0.000894 -0.000011 14 H 0.000013 0.000275 -0.000053 0.000027 -0.001153 -0.000048 15 H -0.000006 -0.000010 -0.000073 0.000009 0.000876 0.000056 16 O -0.000694 0.008948 -0.001692 0.008723 -0.018276 -0.011008 17 O 0.000147 -0.004111 -0.000061 -0.000644 0.012623 -0.000423 18 O -0.001025 -0.000509 0.000480 0.000454 0.001370 0.000573 19 O -0.000073 0.000073 0.000003 0.000078 -0.003221 -0.000814 20 H 0.000013 -0.000001 -0.000012 0.000002 0.000327 0.000091 7 8 9 10 11 12 1 H -0.004275 0.000742 -0.000323 -0.000682 0.001717 -0.000255 2 C 0.007787 0.000188 -0.001322 -0.000599 0.001496 -0.001210 3 H 0.003148 -0.000467 -0.000068 0.000941 -0.000546 0.000032 4 H 0.000905 -0.000671 0.000546 0.000587 -0.000669 0.000180 5 C 0.017638 0.005235 -0.000154 -0.001219 -0.005498 0.001178 6 H -0.003178 -0.000158 0.000602 -0.000506 -0.000433 0.000357 7 C 0.018438 -0.021066 -0.004639 0.004900 0.000149 -0.001506 8 H -0.021066 0.024681 0.002623 -0.004551 0.005155 -0.005251 9 C -0.004639 0.002623 0.003159 -0.001630 0.000085 0.000099 10 H 0.004900 -0.004551 -0.001630 0.006199 -0.008958 0.003846 11 H 0.000149 0.005155 0.000085 -0.008958 0.015199 -0.004747 12 C -0.001506 -0.005251 0.000099 0.003846 -0.004747 0.004976 13 H 0.001742 -0.001897 -0.002926 0.000954 -0.002748 0.004138 14 H 0.000533 0.001326 -0.000248 -0.000901 0.000634 -0.001104 15 H -0.001098 0.000496 0.001720 -0.000844 0.001993 -0.003081 16 O -0.009696 0.007425 0.004362 -0.005183 0.004735 -0.000783 17 O 0.005875 -0.007466 -0.003788 0.003121 -0.000999 0.000465 18 O -0.000574 -0.008070 -0.000352 0.002554 -0.004696 0.003072 19 O 0.004387 -0.001142 -0.000101 -0.000010 -0.000400 0.000216 20 H -0.000745 0.000448 0.000069 0.000011 0.000019 -0.000002 13 14 15 16 17 18 1 H -0.000018 0.000013 -0.000006 -0.000694 0.000147 -0.001025 2 C -0.000236 0.000275 -0.000010 0.008948 -0.004111 -0.000509 3 H 0.000076 -0.000053 -0.000073 -0.001692 -0.000061 0.000480 4 H -0.000014 0.000027 0.000009 0.008723 -0.000644 0.000454 5 C -0.000894 -0.001153 0.000876 -0.018276 0.012623 0.001370 6 H -0.000011 -0.000048 0.000056 -0.011008 -0.000423 0.000573 7 C 0.001742 0.000533 -0.001098 -0.009696 0.005875 -0.000574 8 H -0.001897 0.001326 0.000496 0.007425 -0.007466 -0.008070 9 C -0.002926 -0.000248 0.001720 0.004362 -0.003788 -0.000352 10 H 0.000954 -0.000901 -0.000844 -0.005183 0.003121 0.002554 11 H -0.002748 0.000634 0.001993 0.004735 -0.000999 -0.004696 12 C 0.004138 -0.001104 -0.003081 -0.000783 0.000465 0.003072 13 H 0.003639 -0.001991 -0.001223 -0.000287 0.000231 0.001485 14 H -0.001991 0.001880 0.001610 0.000594 -0.000252 -0.000851 15 H -0.001223 0.001610 0.000125 0.000153 -0.000171 -0.000404 16 O -0.000287 0.000594 0.000153 0.465157 -0.165996 -0.002562 17 O 0.000231 -0.000252 -0.000171 -0.165996 0.866906 0.001465 18 O 0.001485 -0.000851 -0.000404 -0.002562 0.001465 0.010502 19 O 0.000022 -0.000004 0.000003 0.000210 0.000342 0.000926 20 H -0.000003 -0.000001 0.000005 0.000020 -0.000053 -0.000624 19 20 1 H -0.000073 0.000013 2 C 0.000073 -0.000001 3 H 0.000003 -0.000012 4 H 0.000078 0.000002 5 C -0.003221 0.000327 6 H -0.000814 0.000091 7 C 0.004387 -0.000745 8 H -0.001142 0.000448 9 C -0.000101 0.000069 10 H -0.000010 0.000011 11 H -0.000400 0.000019 12 C 0.000216 -0.000002 13 H 0.000022 -0.000003 14 H -0.000004 -0.000001 15 H 0.000003 0.000005 16 O 0.000210 0.000020 17 O 0.000342 -0.000053 18 O 0.000926 -0.000624 19 O -0.001115 0.000562 20 H 0.000562 0.000047 Mulliken charges and spin densities: 1 2 1 H 0.317136 -0.000033 2 C -1.030450 0.002894 3 H 0.280845 -0.001294 4 H 0.148678 0.002266 5 C 0.391455 -0.015603 6 H 0.426217 0.002468 7 C 0.615386 0.018725 8 H 0.380714 -0.002419 9 C -0.458263 -0.002288 10 H 0.340161 -0.001971 11 H 0.234857 0.001485 12 C -1.087762 0.000621 13 H 0.278188 0.000038 14 H 0.260997 0.000287 15 H 0.251071 0.000137 16 O -0.265358 0.284149 17 O -0.390163 0.707211 18 O -0.531892 0.003214 19 O -0.328504 -0.000059 20 H 0.166688 0.000173 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.283792 0.003833 5 C 0.817672 -0.013135 7 C 0.996099 0.016305 9 C 0.116756 -0.002774 12 C -0.297506 0.001083 16 O -0.265358 0.284149 17 O -0.390163 0.707211 18 O -0.531892 0.003214 19 O -0.161816 0.000114 APT charges: 1 1 H 0.030656 2 C -0.011643 3 H 0.012682 4 H 0.003692 5 C 0.340954 6 H -0.012727 7 C 0.391790 8 H -0.038514 9 C 0.045524 10 H -0.005893 11 H -0.010793 12 C 0.063350 13 H -0.002794 14 H -0.015665 15 H -0.020270 16 O -0.290903 17 O -0.112217 18 O -0.312776 19 O -0.297078 20 H 0.242625 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.035388 5 C 0.328227 7 C 0.353275 9 C 0.028839 12 C 0.024621 16 O -0.290903 17 O -0.112217 18 O -0.312776 19 O -0.054453 Electronic spatial extent (au): = 1351.5257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9408 Y= 0.1857 Z= 0.7180 Tot= 2.0777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6149 YY= -55.9492 ZZ= -53.1334 XY= -2.8922 XZ= -6.7942 YZ= -3.8383 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3824 YY= -0.7167 ZZ= 2.0991 XY= -2.8922 XZ= -6.7942 YZ= -3.8383 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1629 YYY= 4.2524 ZZZ= -6.8016 XYY= 4.5686 XXY= 14.7306 XXZ= 0.1941 XZZ= 6.7216 YZZ= 9.5562 YYZ= -6.9845 XYZ= -5.3857 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -827.1298 YYYY= -529.6747 ZZZZ= -340.1730 XXXY= 16.8653 XXXZ= -15.5469 YYYX= 27.8895 YYYZ= -21.5511 ZZZX= -7.2843 ZZZY= -12.7418 XXYY= -214.5223 XXZZ= -194.0283 YYZZ= -130.8935 XXYZ= -20.8126 YYXZ= -13.4898 ZZXY= 13.4696 N-N= 5.053614443930D+02 E-N=-2.177597052421D+03 KE= 4.950199619604D+02 Exact polarizability: 83.775 -0.823 82.144 0.910 -0.517 83.414 Approx polarizability: 82.460 1.402 86.852 3.023 -2.082 92.905 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00029 -1.27444 -0.45475 -0.42511 2 C(13) 0.00016 0.17506 0.06247 0.05839 3 H(1) -0.00016 -0.70695 -0.25226 -0.23581 4 H(1) -0.00010 -0.46226 -0.16495 -0.15419 5 C(13) -0.01042 -11.71330 -4.17960 -3.90714 6 H(1) 0.00315 14.06767 5.01969 4.69247 7 C(13) 0.00477 5.36651 1.91490 1.79007 8 H(1) 0.00006 0.27349 0.09759 0.09123 9 C(13) -0.00017 -0.19297 -0.06886 -0.06437 10 H(1) 0.00004 0.16874 0.06021 0.05629 11 H(1) 0.00022 1.00169 0.35743 0.33413 12 C(13) 0.00008 0.08487 0.03029 0.02831 13 H(1) 0.00004 0.17716 0.06322 0.05909 14 H(1) 0.00000 -0.00581 -0.00207 -0.00194 15 H(1) 0.00003 0.14559 0.05195 0.04856 16 O(17) 0.04026 -24.40490 -8.70827 -8.14060 17 O(17) 0.03935 -23.85641 -8.51256 -7.95764 18 O(17) 0.00042 -0.25224 -0.09001 -0.08414 19 O(17) 0.00086 -0.52289 -0.18658 -0.17442 20 H(1) 0.00011 0.48384 0.17264 0.16139 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001481 -0.000511 0.001993 2 Atom -0.004005 -0.003484 0.007489 3 Atom -0.003148 -0.004211 0.007359 4 Atom -0.004120 -0.001478 0.005598 5 Atom 0.000196 -0.000058 -0.000138 6 Atom -0.007391 0.012431 -0.005040 7 Atom 0.020088 -0.016511 -0.003577 8 Atom 0.013027 -0.007784 -0.005243 9 Atom 0.005097 -0.002847 -0.002250 10 Atom 0.004732 -0.002424 -0.002308 11 Atom 0.001827 -0.002216 0.000389 12 Atom 0.002872 -0.001385 -0.001487 13 Atom 0.002115 -0.001097 -0.001018 14 Atom 0.003103 -0.001404 -0.001699 15 Atom 0.001461 -0.000664 -0.000797 16 Atom 0.799021 0.001280 -0.800301 17 Atom 1.522998 -0.079737 -1.443261 18 Atom 0.014966 -0.011061 -0.003905 19 Atom 0.002384 0.000036 -0.002419 20 Atom 0.000874 0.000393 -0.001267 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001291 0.002010 0.002823 2 Atom 0.001479 0.004927 0.004679 3 Atom 0.000150 0.003407 0.001005 4 Atom -0.000550 -0.001007 0.005302 5 Atom 0.011440 0.006488 0.009725 6 Atom 0.008694 0.002864 0.008228 7 Atom -0.000173 -0.015079 0.006025 8 Atom 0.006810 0.000375 0.000055 9 Atom -0.000384 0.004094 0.000091 10 Atom -0.005305 0.005267 -0.002973 11 Atom -0.000250 0.003084 -0.000347 12 Atom -0.001053 0.000745 -0.000110 13 Atom -0.000088 0.000510 -0.000002 14 Atom -0.001417 -0.000170 0.000101 15 Atom -0.000951 0.000699 -0.000264 16 Atom -1.106336 -0.257489 0.211329 17 Atom -2.056602 -0.504298 0.336852 18 Atom -0.001676 -0.013308 0.000137 19 Atom 0.003283 0.000059 0.000476 20 Atom 0.002081 -0.000236 -0.000286 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0024 -1.281 -0.457 -0.427 0.9079 0.0059 -0.4191 1 H(1) Bbb -0.0023 -1.251 -0.446 -0.417 -0.2177 0.8610 -0.4596 Bcc 0.0047 2.532 0.903 0.844 0.3582 0.5085 0.7830 Baa -0.0059 -0.791 -0.282 -0.264 0.8681 0.2727 -0.4149 2 C(13) Bbb -0.0051 -0.682 -0.243 -0.227 -0.3759 0.9069 -0.1903 Bcc 0.0110 1.473 0.525 0.491 0.3244 0.3211 0.8898 Baa -0.0044 -2.337 -0.834 -0.779 0.4925 0.8433 -0.2151 3 H(1) Bbb -0.0041 -2.170 -0.774 -0.724 0.8234 -0.5315 -0.1988 Bcc 0.0084 4.507 1.608 1.503 0.2820 0.0793 0.9561 Baa -0.0043 -2.302 -0.821 -0.768 0.1115 0.8810 -0.4598 4 H(1) Bbb -0.0042 -2.253 -0.804 -0.752 0.9897 -0.0564 0.1319 Bcc 0.0085 4.555 1.625 1.520 -0.0902 0.4698 0.8782 Baa -0.0122 -1.639 -0.585 -0.547 -0.5387 0.7737 -0.3335 5 C(13) Bbb -0.0064 -0.855 -0.305 -0.285 -0.6154 -0.0910 0.7830 Bcc 0.0186 2.494 0.890 0.832 0.5754 0.6270 0.5251 Baa -0.0107 -5.699 -2.033 -1.901 0.9235 -0.3754 0.0788 6 H(1) Bbb -0.0082 -4.372 -1.560 -1.458 -0.1978 -0.2901 0.9363 Bcc 0.0189 10.071 3.594 3.359 0.3287 0.8803 0.3422 Baa -0.0199 -2.665 -0.951 -0.889 -0.1784 0.8576 -0.4824 7 C(13) Bbb -0.0077 -1.039 -0.371 -0.346 0.4122 0.5103 0.7548 Bcc 0.0276 3.704 1.322 1.236 0.8935 -0.0642 -0.4445 Baa -0.0098 -5.237 -1.869 -1.747 -0.2859 0.9582 0.0120 8 H(1) Bbb -0.0052 -2.801 -0.999 -0.934 -0.0143 -0.0168 0.9998 Bcc 0.0151 8.038 2.868 2.681 0.9582 0.2856 0.0185 Baa -0.0041 -0.553 -0.197 -0.185 -0.4053 -0.1861 0.8951 9 C(13) Bbb -0.0028 -0.377 -0.135 -0.126 -0.0470 0.9820 0.1829 Bcc 0.0069 0.930 0.332 0.310 0.9130 -0.0321 0.4067 Baa -0.0054 -2.856 -1.019 -0.953 0.1361 0.8162 0.5615 10 H(1) Bbb -0.0051 -2.706 -0.965 -0.903 -0.5903 -0.3884 0.7076 Bcc 0.0104 5.562 1.985 1.855 0.7956 -0.4278 0.4290 Baa -0.0023 -1.226 -0.438 -0.409 -0.2272 0.8981 0.3767 11 H(1) Bbb -0.0020 -1.068 -0.381 -0.356 -0.5818 -0.4353 0.6870 Bcc 0.0043 2.295 0.819 0.765 0.7810 -0.0631 0.6213 Baa -0.0017 -0.226 -0.081 -0.075 0.2714 0.7306 -0.6266 12 C(13) Bbb -0.0016 -0.209 -0.074 -0.070 0.0252 0.6454 0.7634 Bcc 0.0032 0.434 0.155 0.145 0.9621 -0.2230 0.1568 Baa -0.0011 -0.593 -0.212 -0.198 0.1285 0.7128 -0.6895 13 H(1) Bbb -0.0011 -0.580 -0.207 -0.194 -0.0935 0.7009 0.7071 Bcc 0.0022 1.173 0.419 0.391 0.9873 -0.0264 0.1567 Baa -0.0018 -0.978 -0.349 -0.326 0.2446 0.8966 -0.3692 14 H(1) Bbb -0.0017 -0.900 -0.321 -0.300 0.1352 0.3455 0.9286 Bcc 0.0035 1.877 0.670 0.626 0.9601 -0.2771 -0.0367 Baa -0.0010 -0.548 -0.196 -0.183 0.3766 0.9224 -0.0862 15 H(1) Bbb -0.0010 -0.531 -0.189 -0.177 -0.2065 0.1743 0.9628 Bcc 0.0020 1.079 0.385 0.360 0.9031 -0.3448 0.2561 Baa -0.8537 61.772 22.042 20.605 -0.0682 -0.3217 0.9444 16 O(17) Bbb -0.7681 55.577 19.831 18.538 0.5826 0.7556 0.2995 Bcc 1.6218 -117.349 -41.873 -39.143 0.8099 -0.5706 -0.1359 Baa -1.5268 110.480 39.422 36.852 0.1971 0.0522 0.9790 17 O(17) Bbb -1.4846 107.423 38.331 35.832 0.5402 0.8275 -0.1529 Bcc 3.0114 -217.903 -77.753 -72.685 0.8181 -0.5590 -0.1349 Baa -0.0116 0.841 0.300 0.281 0.3117 0.7933 0.5230 18 O(17) Bbb -0.0103 0.744 0.266 0.248 0.3386 -0.6071 0.7189 Bcc 0.0219 -1.586 -0.566 -0.529 0.8878 -0.0470 -0.4578 Baa -0.0027 0.197 0.070 0.066 0.3328 -0.5313 0.7791 19 O(17) Bbb -0.0020 0.144 0.051 0.048 -0.4737 0.6202 0.6253 Bcc 0.0047 -0.341 -0.122 -0.114 0.8154 0.5771 0.0453 Baa -0.0015 -0.789 -0.282 -0.263 -0.6149 0.7294 0.2999 20 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 0.2651 -0.1670 0.9497 Bcc 0.0028 1.473 0.526 0.491 0.7427 0.6634 -0.0907 --------------------------------------------------------------------------------- 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 --- -8.5227 -4.5745 -0.0011 0.0003 0.0006 1.6095 Low frequencies --- 57.7820 83.9472 107.4468 Diagonal vibrational polarizability: 34.5288674 46.9892607 22.4367598 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 -- 57.7773 83.9321 107.4436 Red. masses -- 5.1288 2.7026 3.6148 Frc consts -- 0.0101 0.0112 0.0246 IR Inten -- 3.4177 1.4905 0.5298 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.34 -0.19 0.08 0.07 -0.11 -0.03 0.13 -0.13 2 6 -0.01 0.24 -0.08 0.03 0.09 -0.06 0.02 0.06 -0.09 3 1 0.07 0.31 0.04 -0.01 0.10 -0.01 0.07 0.10 -0.01 4 1 -0.03 0.18 -0.11 0.05 0.16 -0.07 0.00 0.01 -0.13 5 6 -0.02 0.06 -0.07 0.01 -0.01 -0.06 0.06 -0.03 -0.08 6 1 -0.06 -0.02 -0.18 0.00 -0.04 -0.11 0.03 -0.08 -0.14 7 6 -0.01 0.05 -0.04 0.01 -0.04 -0.06 0.08 -0.01 -0.02 8 1 0.03 0.13 -0.05 0.02 0.00 -0.07 0.11 -0.08 -0.01 9 6 -0.07 -0.02 -0.10 -0.03 -0.07 -0.10 0.08 0.05 0.10 10 1 -0.12 0.03 -0.12 0.03 -0.12 -0.35 0.03 0.09 0.31 11 1 -0.03 -0.07 -0.10 -0.25 -0.21 -0.03 0.20 0.22 0.04 12 6 -0.12 -0.08 -0.16 0.14 0.12 0.11 -0.02 -0.16 0.03 13 1 -0.07 -0.12 -0.16 0.11 0.14 0.46 0.01 -0.18 -0.28 14 1 -0.17 -0.04 -0.16 0.40 0.35 0.00 -0.17 -0.44 0.13 15 1 -0.15 -0.12 -0.20 0.04 0.02 0.02 0.02 -0.04 0.20 16 8 0.02 -0.04 0.07 -0.01 -0.03 0.02 0.12 -0.09 -0.05 17 8 0.12 -0.30 0.05 -0.19 0.00 0.04 -0.19 0.09 0.00 18 8 0.02 0.00 0.08 0.03 -0.07 -0.01 0.05 0.01 -0.04 19 8 0.04 0.10 0.21 0.02 0.00 0.08 -0.15 0.07 0.13 20 1 0.06 0.19 0.23 0.03 0.06 0.09 -0.24 0.20 0.03 4 5 6 A A A Frequencies -- 121.5886 188.2033 196.1650 Red. masses -- 4.4646 2.2210 1.5250 Frc consts -- 0.0389 0.0464 0.0346 IR Inten -- 3.8952 0.4989 2.5337 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.13 0.04 -0.15 0.23 -0.08 -0.30 0.30 -0.03 2 6 0.11 0.01 0.03 -0.06 0.11 -0.02 -0.08 0.07 0.02 3 1 -0.03 -0.05 -0.02 0.02 0.19 0.09 0.16 0.17 0.13 4 1 0.18 0.17 0.10 -0.10 0.04 -0.09 -0.18 -0.18 -0.08 5 6 0.04 0.04 0.02 0.00 -0.01 0.00 0.01 0.00 0.03 6 1 0.10 0.10 0.08 0.10 0.00 -0.05 0.01 -0.03 -0.01 7 6 -0.01 -0.05 -0.06 -0.01 -0.09 0.04 0.01 -0.01 0.06 8 1 -0.09 -0.12 -0.05 0.00 -0.11 0.05 -0.01 -0.02 0.06 9 6 -0.04 -0.05 -0.02 0.08 -0.05 0.04 0.01 -0.03 0.01 10 1 -0.05 -0.05 -0.10 0.16 -0.11 0.11 0.00 -0.02 -0.05 11 1 -0.14 -0.07 0.00 0.15 -0.01 0.02 0.03 -0.11 0.02 12 6 0.02 -0.06 0.12 0.08 0.10 -0.10 0.00 -0.02 -0.05 13 1 0.07 -0.11 0.29 -0.13 0.30 -0.43 0.14 -0.15 0.31 14 1 0.15 0.04 0.07 -0.05 -0.20 0.01 0.03 0.40 -0.17 15 1 -0.10 -0.13 0.10 0.40 0.34 0.03 -0.20 -0.29 -0.33 16 8 -0.08 0.15 0.01 -0.08 0.06 0.00 0.08 -0.03 0.00 17 8 0.21 0.00 -0.04 0.03 0.03 -0.02 0.03 0.07 0.00 18 8 0.06 -0.07 -0.17 0.00 -0.09 0.03 0.01 0.00 0.00 19 8 -0.26 0.03 0.12 -0.03 -0.09 0.05 -0.06 -0.04 -0.03 20 1 -0.54 0.11 -0.18 -0.13 -0.16 -0.06 -0.15 -0.11 -0.13 7 8 9 A A A Frequencies -- 224.0371 235.9755 261.1316 Red. masses -- 1.7646 1.1379 2.6440 Frc consts -- 0.0522 0.0373 0.1062 IR Inten -- 63.0800 11.7732 2.0450 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.06 -0.05 -0.31 0.33 -0.07 -0.12 0.02 -0.02 2 6 0.06 0.05 -0.02 0.03 -0.03 0.01 0.00 -0.07 -0.05 3 1 -0.10 0.03 0.00 0.51 0.10 0.08 0.13 -0.06 -0.08 4 1 0.12 0.24 0.00 -0.11 -0.50 0.03 -0.05 -0.23 -0.05 5 6 0.02 -0.01 -0.02 0.00 0.00 0.01 0.01 0.00 -0.05 6 1 0.07 -0.01 -0.04 -0.02 0.01 0.05 0.10 0.05 -0.01 7 6 0.03 -0.03 0.02 -0.01 0.00 -0.04 0.04 -0.03 0.00 8 1 0.08 0.02 0.02 -0.02 0.02 -0.04 0.08 -0.08 0.01 9 6 0.04 -0.03 0.00 -0.02 -0.01 -0.04 0.14 0.07 0.09 10 1 0.03 -0.03 0.00 -0.03 0.00 -0.06 0.15 0.06 0.30 11 1 0.05 -0.06 0.01 -0.06 -0.01 -0.03 0.28 0.22 0.03 12 6 0.03 -0.04 -0.02 0.01 -0.02 0.05 0.06 -0.04 -0.02 13 1 0.07 -0.08 0.05 -0.03 0.02 -0.03 0.26 -0.23 0.24 14 1 0.02 0.06 -0.05 0.06 -0.17 0.08 0.01 0.32 -0.11 15 1 -0.02 -0.11 -0.09 0.04 0.07 0.18 -0.17 -0.31 -0.28 16 8 -0.02 0.03 0.00 -0.03 0.02 0.01 -0.19 0.12 0.00 17 8 0.02 0.02 -0.01 0.01 0.01 0.00 -0.08 -0.11 -0.02 18 8 -0.08 0.04 0.09 -0.01 -0.01 -0.02 0.00 0.01 0.01 19 8 -0.11 -0.07 -0.07 0.00 0.01 -0.01 0.04 0.04 0.04 20 1 0.47 0.47 0.56 0.20 0.23 0.21 -0.03 -0.05 -0.05 10 11 12 A A A Frequencies -- 270.6599 302.4032 361.3900 Red. masses -- 2.1099 2.5895 3.8953 Frc consts -- 0.0911 0.1395 0.2997 IR Inten -- 33.0977 2.5019 2.2848 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.12 0.17 0.24 0.09 -0.21 -0.11 -0.11 0.13 2 6 -0.16 -0.03 0.02 0.19 0.02 0.00 0.04 -0.11 -0.09 3 1 -0.30 -0.09 -0.03 0.37 0.07 0.03 0.14 -0.20 -0.31 4 1 -0.16 0.04 -0.09 0.23 -0.03 0.21 -0.03 -0.35 -0.10 5 6 -0.01 0.03 0.04 -0.04 -0.03 -0.03 0.11 0.14 -0.08 6 1 -0.01 0.02 0.03 -0.10 -0.04 -0.02 0.15 0.17 -0.05 7 6 -0.01 -0.01 0.00 -0.07 -0.04 0.00 0.11 0.04 0.07 8 1 -0.11 -0.09 0.01 -0.03 -0.13 0.01 0.22 0.03 0.07 9 6 0.01 0.03 0.04 -0.06 0.07 0.14 -0.11 -0.05 0.06 10 1 0.03 0.02 0.11 -0.02 0.03 0.31 -0.15 0.00 -0.14 11 1 0.05 0.10 0.02 0.06 0.23 0.08 -0.16 -0.22 0.11 12 6 -0.02 0.05 -0.02 -0.12 0.14 -0.01 -0.12 0.10 -0.01 13 1 -0.01 0.05 -0.01 -0.11 0.12 0.12 -0.25 0.22 -0.07 14 1 -0.06 0.12 -0.03 -0.21 0.39 -0.06 -0.19 0.12 -0.01 15 1 0.00 0.02 -0.09 -0.11 0.01 -0.24 0.07 0.15 -0.09 16 8 0.03 0.00 0.02 0.02 -0.07 -0.06 0.09 0.13 0.00 17 8 0.00 -0.01 0.03 0.02 0.03 -0.06 -0.09 -0.12 0.02 18 8 0.13 -0.09 -0.15 -0.01 -0.09 -0.03 0.12 0.03 0.08 19 8 0.01 0.01 0.02 0.03 -0.03 0.05 -0.11 -0.13 -0.03 20 1 0.38 0.57 0.42 0.09 0.05 0.11 -0.11 -0.03 -0.03 13 14 15 A A A Frequencies -- 469.2874 503.4419 569.1683 Red. masses -- 4.0779 3.9716 5.8109 Frc consts -- 0.5291 0.5931 1.1091 IR Inten -- 3.1146 9.1952 2.3409 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.12 0.10 0.08 0.01 0.06 0.01 -0.03 0.20 2 6 -0.03 -0.07 -0.15 0.00 0.04 0.13 0.01 0.03 0.09 3 1 -0.10 -0.16 -0.31 0.08 0.02 0.05 0.12 -0.07 -0.15 4 1 -0.09 -0.17 -0.27 0.04 0.05 0.32 0.01 -0.10 0.25 5 6 0.04 0.06 -0.11 -0.11 0.14 0.06 -0.01 0.24 0.03 6 1 0.01 0.04 -0.13 -0.19 0.14 0.12 0.12 0.30 0.04 7 6 -0.06 -0.04 -0.18 -0.06 0.14 -0.01 -0.17 -0.11 0.06 8 1 -0.02 0.01 -0.19 -0.15 0.29 -0.03 -0.29 -0.29 0.08 9 6 0.01 0.11 -0.06 0.05 0.18 -0.13 0.04 -0.17 0.08 10 1 0.07 0.06 0.28 0.09 0.15 0.07 0.12 -0.24 0.12 11 1 0.10 0.46 -0.15 0.14 0.31 -0.17 0.13 -0.18 0.07 12 6 0.00 0.01 0.01 0.08 -0.03 0.00 0.10 -0.06 -0.02 13 1 0.09 -0.07 0.09 0.25 -0.19 0.02 0.03 -0.01 0.01 14 1 0.06 0.03 0.00 0.21 -0.17 0.02 0.10 -0.02 -0.03 15 1 -0.14 -0.04 0.05 -0.19 -0.05 0.21 0.18 -0.06 -0.07 16 8 0.12 0.05 0.14 0.05 0.01 -0.09 0.26 0.13 -0.09 17 8 0.10 0.10 0.16 -0.07 -0.08 -0.09 -0.08 -0.11 -0.05 18 8 -0.16 -0.11 0.05 0.08 -0.08 0.07 -0.24 -0.05 -0.07 19 8 0.00 -0.10 0.05 -0.05 -0.22 0.03 0.05 0.14 0.00 20 1 -0.01 -0.21 0.03 -0.05 -0.12 0.04 0.09 -0.01 0.04 16 17 18 A A A Frequencies -- 615.9404 771.7269 847.7001 Red. masses -- 2.9694 1.3757 2.2492 Frc consts -- 0.6637 0.4827 0.9523 IR Inten -- 2.8493 0.6968 0.4361 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.14 0.18 0.00 -0.01 0.05 0.10 0.06 -0.52 2 6 -0.01 0.02 0.15 -0.01 0.01 0.02 0.00 -0.07 -0.14 3 1 -0.23 0.15 0.48 0.00 -0.01 -0.02 0.03 0.10 0.19 4 1 -0.07 0.14 -0.30 -0.01 0.00 0.05 0.07 0.15 -0.15 5 6 0.23 -0.11 0.09 -0.02 0.03 0.00 0.01 -0.13 0.05 6 1 0.33 0.01 0.24 -0.06 0.01 -0.01 0.17 -0.01 0.16 7 6 0.07 -0.06 -0.13 0.00 -0.01 -0.05 -0.09 0.01 0.18 8 1 0.03 0.02 -0.14 0.02 0.14 -0.06 -0.25 0.02 0.18 9 6 -0.04 0.06 -0.05 -0.05 -0.12 -0.02 -0.02 0.03 -0.07 10 1 -0.07 0.08 0.09 -0.11 -0.07 0.57 -0.03 0.04 0.13 11 1 -0.07 0.27 -0.09 0.33 0.31 -0.18 0.26 0.01 -0.11 12 6 -0.08 0.05 0.02 0.00 -0.03 -0.01 -0.03 0.02 -0.03 13 1 -0.10 0.06 0.05 -0.27 0.21 0.27 -0.02 0.00 0.18 14 1 -0.06 0.08 0.01 0.33 0.08 -0.09 0.32 -0.11 -0.05 15 1 -0.08 0.04 0.01 0.20 0.08 0.00 -0.20 0.10 0.25 16 8 0.03 0.06 -0.06 -0.01 -0.02 0.00 0.06 0.10 0.00 17 8 -0.06 -0.07 -0.06 0.00 0.00 0.00 -0.01 -0.02 0.02 18 8 -0.08 -0.01 0.02 0.06 0.04 0.04 0.02 -0.01 -0.02 19 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.00 0.01 -0.01 20 1 0.00 -0.07 0.00 -0.02 0.03 -0.03 0.02 0.03 0.01 19 20 21 A A A Frequencies -- 885.9280 957.0697 969.7154 Red. masses -- 2.1545 2.0839 2.3954 Frc consts -- 0.9963 1.1246 1.3272 IR Inten -- 4.0132 10.9697 20.3201 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.07 0.49 0.10 -0.09 0.01 -0.03 0.03 0.00 2 6 0.07 0.07 -0.03 -0.08 0.03 0.10 0.03 -0.01 -0.03 3 1 -0.04 -0.13 -0.37 0.15 -0.03 -0.11 -0.04 0.00 0.01 4 1 -0.05 -0.19 -0.22 -0.01 -0.05 0.53 0.00 0.00 -0.16 5 6 0.15 0.09 0.05 -0.07 -0.04 -0.08 0.01 0.02 0.03 6 1 0.20 -0.04 -0.20 0.11 -0.09 -0.29 0.04 0.06 0.08 7 6 -0.05 -0.03 0.12 0.10 -0.13 0.00 -0.13 -0.11 -0.04 8 1 -0.14 -0.11 0.14 0.23 -0.23 0.01 -0.17 0.16 -0.07 9 6 0.00 0.04 -0.06 0.07 0.01 -0.08 -0.01 -0.04 -0.02 10 1 0.00 0.03 0.02 0.10 -0.02 -0.07 0.37 -0.38 0.08 11 1 0.20 -0.06 -0.07 0.18 -0.06 -0.08 -0.22 0.23 -0.05 12 6 -0.04 0.03 -0.03 -0.12 0.08 0.00 0.02 0.07 0.03 13 1 0.02 -0.04 0.13 0.01 -0.05 0.12 0.31 -0.21 -0.25 14 1 0.24 -0.12 -0.03 0.09 -0.11 0.02 -0.35 -0.06 0.12 15 1 -0.26 0.09 0.25 -0.40 0.11 0.28 -0.24 -0.11 -0.03 16 8 -0.09 -0.12 -0.01 0.03 0.04 0.01 0.01 -0.01 -0.01 17 8 0.00 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 18 8 -0.02 -0.01 -0.01 0.02 -0.01 0.03 0.13 -0.03 0.14 19 8 0.00 0.01 0.00 -0.01 0.05 -0.03 -0.05 0.11 -0.09 20 1 0.02 0.00 0.02 0.00 0.00 -0.02 -0.01 0.01 -0.06 22 23 24 A A A Frequencies -- 1031.1993 1052.0832 1065.0428 Red. masses -- 4.0819 1.3793 2.9111 Frc consts -- 2.5574 0.8995 1.9456 IR Inten -- 0.5307 0.8863 15.4309 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.02 0.10 0.13 -0.12 -0.04 0.11 -0.04 -0.28 2 6 0.02 -0.01 0.03 -0.06 0.05 -0.01 -0.05 0.00 -0.10 3 1 -0.07 0.01 0.09 0.19 -0.06 -0.30 0.14 0.00 -0.16 4 1 0.00 0.00 -0.08 -0.01 -0.10 0.39 0.02 0.06 0.13 5 6 -0.01 -0.02 -0.04 0.05 -0.06 0.03 0.03 0.08 0.14 6 1 -0.07 -0.03 -0.02 0.35 -0.11 -0.26 0.03 0.11 0.20 7 6 0.06 0.08 0.04 -0.01 -0.05 0.05 0.08 0.09 -0.03 8 1 0.25 -0.16 0.07 -0.24 0.09 0.03 -0.20 0.30 -0.06 9 6 -0.07 0.12 0.06 -0.06 0.06 -0.04 0.21 -0.06 -0.09 10 1 -0.43 0.44 -0.10 -0.16 0.14 0.01 0.13 0.02 -0.12 11 1 -0.04 -0.07 0.09 -0.25 0.27 -0.06 0.21 -0.09 -0.08 12 6 0.07 -0.07 -0.07 0.06 -0.05 0.03 -0.14 -0.01 0.14 13 1 -0.09 0.09 0.10 -0.06 0.06 -0.11 -0.37 0.19 0.07 14 1 0.33 0.01 -0.14 -0.14 0.13 0.01 -0.34 0.23 0.10 15 1 0.26 0.05 -0.03 0.28 -0.08 -0.22 0.15 0.00 -0.11 16 8 0.00 0.01 0.01 0.00 0.01 0.00 -0.03 -0.04 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.01 -0.30 0.12 0.01 0.02 0.00 -0.04 -0.11 0.02 19 8 -0.08 0.19 -0.14 0.00 0.00 0.00 -0.02 0.05 -0.03 20 1 0.06 -0.15 0.00 0.00 0.01 0.00 0.03 -0.09 0.02 25 26 27 A A A Frequencies -- 1104.1185 1150.5233 1190.9525 Red. masses -- 2.2563 2.2709 2.3580 Frc consts -- 1.6206 1.7711 1.9705 IR Inten -- 12.2062 21.5644 3.3633 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.01 -0.54 0.11 -0.10 -0.08 0.08 -0.11 0.14 2 6 -0.09 -0.07 -0.06 -0.07 0.02 0.00 0.00 0.12 -0.09 3 1 0.19 0.09 0.13 0.16 0.01 -0.10 0.04 -0.12 -0.57 4 1 0.06 0.20 0.24 0.00 -0.01 0.33 -0.07 -0.22 0.02 5 6 0.07 0.18 0.10 0.11 -0.05 0.00 -0.05 -0.12 0.18 6 1 0.10 0.28 0.27 0.04 -0.13 -0.11 -0.20 -0.08 0.36 7 6 0.07 -0.11 -0.06 0.07 0.19 0.00 0.01 -0.02 -0.14 8 1 0.09 -0.32 -0.02 0.04 0.41 -0.04 -0.12 -0.03 -0.13 9 6 -0.08 0.04 0.04 -0.09 -0.12 0.07 0.01 0.02 0.12 10 1 -0.14 0.10 -0.02 0.08 -0.27 0.27 0.01 0.02 -0.12 11 1 -0.11 0.05 0.04 0.10 0.02 0.01 -0.05 -0.18 0.17 12 6 0.04 0.01 -0.07 0.05 0.09 -0.04 -0.02 0.00 -0.07 13 1 0.13 -0.07 0.01 0.38 -0.22 -0.11 0.00 -0.02 0.15 14 1 0.19 -0.11 -0.06 -0.02 -0.20 0.05 0.28 -0.10 -0.09 15 1 -0.10 0.03 0.09 -0.30 -0.02 0.09 -0.07 0.10 0.15 16 8 -0.04 -0.09 -0.02 -0.02 0.00 0.00 0.04 0.05 0.02 17 8 0.01 0.01 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.05 18 8 -0.01 0.03 0.02 -0.06 -0.07 -0.04 0.03 0.02 0.03 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 0.02 -0.07 0.03 -0.01 0.01 -0.02 28 29 30 A A A Frequencies -- 1209.5703 1273.2905 1307.6484 Red. masses -- 2.2541 10.6510 1.3639 Frc consts -- 1.9430 10.1741 1.3741 IR Inten -- 1.1921 12.9542 1.0566 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.02 0.11 0.01 0.03 -0.23 -0.08 0.08 0.02 2 6 0.05 0.03 -0.05 -0.04 -0.08 0.02 0.04 -0.02 0.00 3 1 -0.10 -0.05 -0.17 0.05 0.04 0.21 -0.11 -0.01 0.05 4 1 -0.02 -0.08 -0.21 0.03 0.13 0.04 0.02 -0.01 -0.07 5 6 -0.12 0.00 0.09 0.04 0.06 -0.09 -0.08 0.02 0.01 6 1 -0.25 0.06 0.30 0.30 0.10 -0.20 0.27 0.11 -0.09 7 6 0.17 -0.05 0.10 -0.03 0.01 -0.01 0.07 -0.05 0.05 8 1 0.33 -0.19 0.12 -0.23 0.11 -0.02 -0.01 0.59 -0.04 9 6 -0.08 -0.04 -0.12 0.01 0.00 0.03 0.04 -0.01 0.05 10 1 -0.20 0.06 0.21 0.06 -0.03 -0.05 0.11 -0.06 -0.07 11 1 -0.01 0.36 -0.22 -0.03 -0.03 0.04 -0.50 0.33 0.07 12 6 0.05 0.05 0.05 -0.01 -0.01 -0.01 -0.03 -0.01 -0.07 13 1 0.19 -0.07 -0.21 -0.03 0.01 0.05 -0.06 0.01 0.18 14 1 -0.27 0.00 0.11 0.05 0.00 -0.02 0.16 -0.05 -0.08 15 1 -0.09 -0.11 -0.11 0.02 0.03 0.03 -0.05 0.10 0.14 16 8 0.02 0.01 0.04 0.06 -0.04 0.58 0.00 -0.01 -0.01 17 8 -0.01 -0.01 -0.05 -0.06 0.03 -0.53 0.00 0.00 0.01 18 8 -0.05 -0.02 -0.04 0.01 0.00 0.01 -0.03 -0.02 -0.03 19 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1325.6588 1338.0068 1379.8146 Red. masses -- 1.2219 1.1352 1.4313 Frc consts -- 1.2652 1.1974 1.6055 IR Inten -- 0.1115 9.2603 3.6264 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.06 0.00 0.01 -0.01 0.05 0.01 -0.13 0.21 2 6 -0.03 0.03 0.00 0.00 0.03 0.00 -0.03 0.03 -0.03 3 1 0.07 0.01 -0.08 -0.02 -0.02 -0.08 0.05 0.10 0.10 4 1 -0.02 -0.02 0.10 -0.02 -0.06 0.02 0.01 -0.05 0.27 5 6 0.05 -0.02 -0.02 -0.05 -0.03 -0.03 0.08 -0.02 -0.11 6 1 -0.11 0.08 0.28 0.62 0.40 0.29 -0.37 0.14 0.49 7 6 -0.04 0.04 0.05 -0.05 0.00 -0.02 -0.06 -0.04 0.04 8 1 0.51 -0.14 0.08 0.34 0.20 -0.05 -0.03 0.15 0.02 9 6 -0.02 0.05 -0.03 -0.02 0.01 0.00 0.08 -0.05 0.00 10 1 0.51 -0.40 -0.03 -0.12 0.09 0.04 -0.34 0.31 0.00 11 1 -0.20 0.16 -0.02 0.25 -0.24 0.01 -0.24 0.16 0.01 12 6 -0.03 -0.06 -0.01 0.01 0.01 0.02 0.02 0.02 -0.02 13 1 -0.15 0.06 0.05 0.05 -0.02 -0.07 -0.03 0.05 0.09 14 1 0.11 0.08 -0.07 -0.05 0.00 0.03 -0.13 -0.04 0.02 15 1 0.14 0.02 -0.01 0.00 -0.04 -0.05 -0.16 0.01 0.10 16 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.00 -0.01 0.01 17 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 8 -0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 20 1 0.00 0.02 0.00 -0.06 0.14 -0.08 -0.05 0.12 -0.07 34 35 36 A A A Frequencies -- 1384.5135 1410.5394 1417.5842 Red. masses -- 1.2108 1.1928 1.3925 Frc consts -- 1.3674 1.3983 1.6488 IR Inten -- 1.6120 57.7502 7.7554 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.02 -0.21 0.10 0.00 -0.13 -0.17 -0.10 0.37 2 6 -0.02 -0.02 0.03 -0.01 0.01 0.04 0.01 -0.01 -0.09 3 1 0.08 -0.06 -0.11 0.05 -0.05 -0.11 0.01 0.18 0.30 4 1 -0.03 0.05 -0.18 -0.05 -0.02 -0.12 0.11 0.07 0.31 5 6 0.04 0.03 0.06 0.02 0.01 -0.01 0.00 0.01 0.00 6 1 -0.27 -0.27 -0.26 -0.12 -0.02 0.05 -0.22 -0.05 0.06 7 6 -0.06 -0.06 0.01 -0.04 -0.06 0.01 0.05 -0.09 0.02 8 1 0.47 0.37 -0.04 0.22 0.30 -0.04 -0.11 0.41 -0.05 9 6 0.01 0.02 0.00 0.00 0.02 0.00 -0.07 0.08 0.00 10 1 -0.11 0.11 -0.01 -0.08 0.08 0.00 0.16 -0.12 0.00 11 1 0.07 -0.10 0.02 0.08 -0.11 0.02 0.29 -0.29 0.02 12 6 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 -0.01 0.03 13 1 -0.03 0.04 0.00 -0.02 0.03 0.01 0.07 -0.08 -0.16 14 1 -0.07 0.02 0.01 -0.07 0.02 0.01 0.15 0.08 -0.03 15 1 -0.05 -0.02 0.02 -0.03 -0.01 0.03 0.16 0.00 -0.10 16 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 -0.02 0.00 0.03 0.03 -0.05 -0.01 0.00 -0.01 19 8 0.03 -0.01 -0.01 -0.04 0.02 0.02 0.00 0.01 0.00 20 1 -0.18 0.40 -0.24 0.31 -0.69 0.40 -0.01 0.01 -0.01 37 38 39 A A A Frequencies -- 1423.5428 1437.7249 1487.6206 Red. masses -- 1.2919 1.4767 1.0748 Frc consts -- 1.5424 1.7984 1.4014 IR Inten -- 3.7379 22.7170 4.6095 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.00 -0.07 -0.21 -0.08 0.35 0.07 -0.01 -0.08 2 6 -0.01 0.00 0.02 0.01 -0.03 -0.11 0.01 0.01 0.00 3 1 0.01 -0.03 -0.05 0.03 0.18 0.31 -0.15 0.01 0.07 4 1 -0.02 -0.02 -0.04 0.14 0.11 0.28 -0.04 -0.17 0.05 5 6 0.01 0.00 -0.01 -0.02 0.00 0.11 0.00 0.01 0.01 6 1 -0.05 -0.01 0.02 0.18 -0.16 -0.32 0.00 -0.02 -0.04 7 6 -0.03 0.00 0.01 -0.08 0.05 -0.03 0.01 0.01 -0.01 8 1 0.09 0.01 0.01 0.48 -0.18 0.00 0.00 -0.04 0.00 9 6 0.05 -0.04 0.00 0.05 -0.05 0.00 0.04 0.03 -0.06 10 1 -0.14 0.13 -0.03 -0.13 0.11 0.01 0.00 0.03 0.66 11 1 -0.11 0.12 -0.02 -0.13 0.10 0.00 -0.44 -0.46 0.15 12 6 -0.12 0.05 0.05 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 0.36 -0.37 -0.20 -0.02 0.03 0.08 0.01 -0.01 -0.13 14 1 0.52 -0.16 -0.01 -0.05 -0.09 0.03 0.06 0.13 -0.05 15 1 0.39 0.04 -0.36 -0.06 -0.02 -0.01 -0.04 0.03 0.07 16 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.02 0.01 0.07 -0.17 0.10 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1497.1602 1506.1128 1512.2184 Red. masses -- 1.0448 1.0416 1.0543 Frc consts -- 1.3798 1.3921 1.4205 IR Inten -- 6.2488 9.5951 3.4548 Atom AN X Y Z X Y Z X Y Z 1 1 -0.47 0.50 -0.10 -0.06 0.01 0.05 -0.12 -0.07 0.25 2 6 0.03 -0.03 0.01 -0.01 -0.01 0.00 -0.04 -0.03 0.02 3 1 -0.26 -0.25 -0.34 0.11 -0.01 -0.05 0.61 0.01 -0.18 4 1 0.19 0.30 0.34 0.03 0.14 -0.03 0.08 0.55 -0.28 5 6 0.03 -0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 6 1 -0.06 -0.01 0.07 0.02 0.00 0.00 0.03 0.04 0.05 7 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 8 1 0.02 0.01 0.00 0.03 -0.03 0.00 -0.06 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 0.01 -0.01 10 1 -0.02 0.02 0.04 -0.08 0.03 -0.02 0.01 0.00 0.17 11 1 -0.02 -0.04 0.01 0.04 0.04 -0.03 -0.16 -0.11 0.05 12 6 0.00 0.00 0.00 -0.02 -0.04 -0.02 0.00 0.01 0.00 13 1 -0.02 0.02 -0.03 0.29 -0.29 -0.05 -0.06 0.06 -0.05 14 1 0.02 -0.02 0.00 -0.18 0.53 -0.13 0.08 -0.07 0.01 15 1 -0.03 -0.03 -0.03 0.24 0.39 0.48 -0.07 -0.08 -0.07 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1512.8900 3044.5554 3053.2602 Red. masses -- 1.0567 1.0834 1.0369 Frc consts -- 1.4249 5.9166 5.6954 IR Inten -- 6.3839 8.7283 24.8426 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 0.01 0.01 0.01 0.01 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 0.02 -0.01 -0.02 0.01 -0.03 0.01 0.00 0.00 0.00 4 1 0.01 0.03 0.00 -0.02 0.01 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 -0.02 0.00 0.02 -0.01 0.04 -0.02 0.00 0.00 0.00 7 6 0.01 -0.01 0.00 0.00 -0.01 -0.08 0.00 0.00 0.00 8 1 -0.02 0.00 0.00 0.00 0.13 0.96 0.00 0.00 0.04 9 6 -0.01 0.03 -0.03 0.00 0.00 0.02 0.00 0.00 0.01 10 1 0.05 -0.03 0.14 0.03 0.04 0.00 0.01 0.01 0.00 11 1 -0.02 -0.14 0.01 -0.03 -0.05 -0.19 -0.01 -0.02 -0.06 12 6 -0.01 0.02 -0.04 0.00 0.00 0.00 0.04 -0.02 -0.03 13 1 0.18 -0.16 0.64 0.02 0.03 0.00 -0.34 -0.38 -0.02 14 1 -0.38 -0.37 0.14 -0.01 -0.01 -0.03 0.12 0.18 0.65 15 1 0.38 0.15 -0.12 0.01 -0.03 0.02 -0.20 0.40 -0.25 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 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3063.7185 3068.0494 3103.8903 Red. masses -- 1.0592 1.0377 1.1017 Frc consts -- 5.8575 5.7549 6.2536 IR Inten -- 11.2529 17.1298 2.6151 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.11 -0.06 -0.33 -0.36 -0.20 0.02 0.02 0.01 2 6 0.00 0.00 0.02 -0.01 0.00 0.05 0.00 0.00 0.00 3 1 -0.04 0.19 -0.09 -0.11 0.52 -0.25 0.00 0.01 0.00 4 1 0.15 -0.05 -0.03 0.50 -0.15 -0.10 -0.04 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 7 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.02 0.19 0.00 0.00 -0.02 0.00 0.01 0.08 9 6 0.02 0.03 -0.05 -0.01 -0.01 0.02 -0.04 -0.05 -0.05 10 1 -0.40 -0.46 -0.02 0.14 0.17 0.01 0.45 0.52 0.01 11 1 0.12 0.16 0.66 -0.04 -0.05 -0.19 0.09 0.12 0.55 12 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 0.02 0.03 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.21 -0.23 0.00 14 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.05 -0.07 -0.27 15 1 -0.04 0.09 -0.05 0.01 -0.03 0.02 -0.04 0.09 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3120.0815 3127.0574 3136.9156 Red. masses -- 1.0879 1.1018 1.1026 Frc consts -- 6.2395 6.3480 6.3926 IR Inten -- 0.7943 31.1464 23.0254 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.06 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 -0.21 0.10 0.00 -0.01 0.01 0.00 0.00 0.00 4 1 0.17 -0.05 -0.04 0.02 -0.01 -0.01 -0.01 0.00 0.00 5 6 0.03 -0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.30 0.78 -0.43 0.01 -0.03 0.02 -0.01 0.02 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.01 0.02 0.02 -0.01 -0.02 -0.01 10 1 0.00 0.01 0.00 -0.13 -0.15 0.00 0.15 0.17 0.00 11 1 0.00 0.00 0.01 -0.04 -0.06 -0.28 0.02 0.03 0.12 12 6 0.00 0.00 0.00 0.04 -0.02 0.07 -0.03 -0.08 0.01 13 1 -0.02 -0.02 0.00 -0.12 -0.15 0.01 0.52 0.57 0.02 14 1 0.00 -0.01 -0.03 -0.10 -0.17 -0.61 0.02 0.03 0.18 15 1 0.00 0.01 -0.01 -0.25 0.52 -0.30 -0.22 0.41 -0.26 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 -- 3148.5770 3152.6672 3825.0962 Red. masses -- 1.1012 1.1026 1.0686 Frc consts -- 6.4322 6.4568 9.2116 IR Inten -- 17.3985 7.7008 38.0092 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.16 0.10 0.49 0.53 0.30 0.00 0.00 0.00 2 6 0.04 -0.08 0.01 -0.08 -0.04 -0.01 0.00 0.00 0.00 3 1 -0.12 0.63 -0.32 -0.05 0.14 -0.08 0.00 0.00 0.00 4 1 -0.52 0.15 0.12 0.55 -0.18 -0.12 0.00 0.00 0.00 5 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.10 0.26 -0.15 0.00 0.01 0.00 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 0.00 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 -0.05 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 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 0.05 0.00 -0.04 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.74 0.00 0.67 ------------------- - 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 -- 1064.484241491.142201789.35337 X 0.99062 -0.12748 -0.04914 Y 0.12716 0.99184 -0.00962 Z 0.04997 0.00328 0.99875 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08137 0.05809 0.04841 Rotational constants (GHZ): 1.69541 1.21031 1.00860 Zero-point vibrational energy 435813.7 (Joules/Mol) 104.16199 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.13 120.76 154.59 174.94 270.78 (Kelvin) 282.24 322.34 339.52 375.71 389.42 435.09 519.96 675.20 724.34 818.91 886.20 1110.34 1219.65 1274.65 1377.01 1395.20 1483.66 1513.71 1532.36 1588.58 1655.34 1713.51 1740.30 1831.98 1881.41 1907.32 1925.09 1985.24 1992.00 2029.45 2039.58 2048.16 2068.56 2140.35 2154.08 2166.96 2175.74 2176.71 4380.43 4392.95 4408.00 4414.23 4465.80 4489.10 4499.13 4513.32 4530.09 4535.98 5503.45 Zero-point correction= 0.165993 (Hartree/Particle) Thermal correction to Energy= 0.177070 Thermal correction to Enthalpy= 0.178014 Thermal correction to Gibbs Free Energy= 0.128668 Sum of electronic and zero-point Energies= -497.697897 Sum of electronic and thermal Energies= -497.686820 Sum of electronic and thermal Enthalpies= -497.685876 Sum of electronic and thermal Free Energies= -497.735222 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.113 38.509 103.858 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.431 Vibrational 109.335 32.547 32.435 Vibration 1 0.596 1.974 4.532 Vibration 2 0.601 1.960 3.797 Vibration 3 0.606 1.943 3.315 Vibration 4 0.609 1.931 3.075 Vibration 5 0.633 1.856 2.245 Vibration 6 0.636 1.845 2.169 Vibration 7 0.649 1.804 1.926 Vibration 8 0.655 1.786 1.833 Vibration 9 0.669 1.744 1.654 Vibration 10 0.674 1.727 1.592 Vibration 11 0.694 1.669 1.404 Vibration 12 0.736 1.552 1.116 Vibration 13 0.826 1.318 0.740 Vibration 14 0.859 1.242 0.650 Vibration 15 0.925 1.098 0.506 Vibration 16 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.656340D-59 -59.182871 -136.273597 Total V=0 0.147334D+18 17.168304 39.531481 Vib (Bot) 0.881662D-73 -73.054698 -168.214658 Vib (Bot) 1 0.357502D+01 0.553279 1.273972 Vib (Bot) 2 0.245216D+01 0.389549 0.896970 Vib (Bot) 3 0.190725D+01 0.280408 0.645662 Vib (Bot) 4 0.168011D+01 0.225337 0.518857 Vib (Bot) 5 0.106412D+01 0.026990 0.062147 Vib (Bot) 6 0.101794D+01 0.007724 0.017786 Vib (Bot) 7 0.881400D+00 -0.054827 -0.126243 Vib (Bot) 8 0.832450D+00 -0.079642 -0.183382 Vib (Bot) 9 0.743393D+00 -0.128781 -0.296530 Vib (Bot) 10 0.713798D+00 -0.146425 -0.337155 Vib (Bot) 11 0.628032D+00 -0.202019 -0.465165 Vib (Bot) 12 0.506712D+00 -0.295238 -0.679812 Vib (Bot) 13 0.359642D+00 -0.444130 -1.022646 Vib (Bot) 14 0.325460D+00 -0.487502 -1.122514 Vib (Bot) 15 0.270626D+00 -0.567630 -1.307017 Vib (Bot) 16 0.238443D+00 -0.622615 -1.433624 Vib (V=0) 0.197914D+04 3.296477 7.590420 Vib (V=0) 1 0.410982D+01 0.613823 1.413379 Vib (V=0) 2 0.300262D+01 0.477500 1.099484 Vib (V=0) 3 0.247170D+01 0.392996 0.904906 Vib (V=0) 4 0.225293D+01 0.352747 0.812231 Vib (V=0) 5 0.167573D+01 0.224205 0.516251 Vib (V=0) 6 0.163411D+01 0.213282 0.491100 Vib (V=0) 7 0.151334D+01 0.179938 0.414322 Vib (V=0) 8 0.147107D+01 0.167633 0.385989 Vib (V=0) 9 0.139590D+01 0.144854 0.333538 Vib (V=0) 10 0.137150D+01 0.137195 0.315903 Vib (V=0) 11 0.130276D+01 0.114864 0.264485 Vib (V=0) 12 0.121187D+01 0.083456 0.192164 Vib (V=0) 13 0.111591D+01 0.047628 0.109668 Vib (V=0) 14 0.109659D+01 0.040046 0.092209 Vib (V=0) 15 0.106854D+01 0.028791 0.066294 Vib (V=0) 16 0.105395D+01 0.022818 0.052540 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.603287D+06 5.780524 13.310148 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000121 -0.000002831 -0.000001961 2 6 -0.000003310 0.000002062 0.000006973 3 1 -0.000002786 -0.000001254 -0.000000707 4 1 0.000001828 0.000001660 0.000001743 5 6 -0.000012258 -0.000015939 -0.000026928 6 1 0.000005379 0.000004000 0.000000109 7 6 0.000000163 -0.000002460 -0.000000581 8 1 -0.000001383 -0.000002077 -0.000000285 9 6 -0.000004046 0.000005319 -0.000003237 10 1 -0.000002182 -0.000001160 -0.000000562 11 1 -0.000001077 -0.000002220 -0.000000258 12 6 0.000002412 -0.000002619 0.000000375 13 1 -0.000000561 -0.000002018 -0.000000287 14 1 0.000000077 0.000000014 -0.000000684 15 1 -0.000002047 0.000000414 -0.000001502 16 8 0.000008717 0.000003691 -0.000001070 17 8 0.000008385 0.000007187 0.000024196 18 8 -0.000004063 0.000005497 0.000006046 19 8 0.000012728 -0.000000973 -0.000005668 20 1 -0.000005856 0.000003710 0.000004288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026928 RMS 0.000006477 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025190 RMS 0.000005032 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 --- 0.00178 0.00225 0.00338 0.00389 0.00546 Eigenvalues --- 0.00658 0.01018 0.03484 0.03645 0.03858 Eigenvalues --- 0.04006 0.04365 0.04576 0.04584 0.04596 Eigenvalues --- 0.05277 0.06084 0.06635 0.07103 0.07400 Eigenvalues --- 0.10668 0.12275 0.12516 0.12797 0.13903 Eigenvalues --- 0.14667 0.15772 0.16645 0.18245 0.18704 Eigenvalues --- 0.18852 0.19546 0.21541 0.25391 0.27196 Eigenvalues --- 0.29138 0.29608 0.31238 0.31919 0.32679 Eigenvalues --- 0.33570 0.33866 0.34073 0.34199 0.34310 Eigenvalues --- 0.34421 0.34608 0.34821 0.34864 0.35081 Eigenvalues --- 0.35166 0.43389 0.52454 0.53422 Angle between quadratic step and forces= 78.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030926 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 0.00000 0.00000 -0.00001 -0.00001 2.05747 R2 2.05837 0.00000 0.00000 0.00000 0.00000 2.05838 R3 2.05633 0.00000 0.00000 0.00000 0.00000 2.05633 R4 2.85302 0.00001 0.00000 0.00004 0.00004 2.85306 R5 2.05645 0.00000 0.00000 0.00001 0.00001 2.05645 R6 2.89919 -0.00001 0.00000 0.00000 0.00000 2.89919 R7 2.74989 -0.00002 0.00000 -0.00011 -0.00011 2.74978 R8 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 R9 2.87226 0.00000 0.00000 -0.00002 -0.00002 2.87224 R10 2.68526 0.00001 0.00000 0.00001 0.00001 2.68527 R11 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 R12 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R13 2.87800 0.00000 0.00000 0.00001 0.00001 2.87801 R14 2.05835 0.00000 0.00000 0.00000 0.00000 2.05834 R15 2.06161 0.00000 0.00000 0.00000 0.00000 2.06161 R16 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R17 2.45977 -0.00003 0.00000 -0.00003 -0.00003 2.45974 R18 2.69068 0.00000 0.00000 0.00000 0.00000 2.69069 R19 1.81931 -0.00001 0.00000 -0.00002 -0.00002 1.81929 A1 1.89578 0.00000 0.00000 0.00001 0.00001 1.89580 A2 1.89695 0.00000 0.00000 0.00001 0.00001 1.89695 A3 1.90318 0.00000 0.00000 0.00000 0.00000 1.90319 A4 1.89455 0.00000 0.00000 -0.00001 -0.00001 1.89454 A5 1.94320 0.00000 0.00000 -0.00005 -0.00005 1.94315 A6 1.92934 0.00000 0.00000 0.00003 0.00003 1.92937 A7 1.94544 0.00000 0.00000 0.00001 0.00001 1.94545 A8 2.01027 0.00000 0.00000 -0.00004 -0.00004 2.01023 A9 1.86078 -0.00001 0.00000 -0.00002 -0.00002 1.86076 A10 1.89127 0.00000 0.00000 -0.00003 -0.00003 1.89125 A11 1.85901 0.00001 0.00000 0.00008 0.00008 1.85909 A12 1.89033 0.00000 0.00000 0.00002 0.00002 1.89034 A13 1.87531 0.00000 0.00000 0.00001 0.00001 1.87532 A14 2.00042 0.00000 0.00000 -0.00004 -0.00004 2.00039 A15 1.91608 0.00000 0.00000 -0.00002 -0.00002 1.91606 A16 1.91930 0.00000 0.00000 -0.00002 -0.00002 1.91928 A17 1.90475 0.00000 0.00000 0.00002 0.00002 1.90478 A18 1.84677 0.00000 0.00000 0.00004 0.00004 1.84681 A19 1.87898 0.00000 0.00000 -0.00002 -0.00002 1.87896 A20 1.90111 0.00000 0.00000 0.00003 0.00003 1.90114 A21 1.97040 0.00000 0.00000 0.00002 0.00002 1.97042 A22 1.86597 0.00000 0.00000 -0.00002 -0.00002 1.86596 A23 1.92158 0.00000 0.00000 -0.00001 -0.00001 1.92157 A24 1.92237 0.00000 0.00000 0.00000 0.00000 1.92237 A25 1.93923 0.00000 0.00000 0.00001 0.00001 1.93924 A26 1.93533 0.00000 0.00000 0.00000 0.00000 1.93533 A27 1.93333 0.00000 0.00000 -0.00001 -0.00001 1.93332 A28 1.88807 0.00000 0.00000 -0.00001 -0.00001 1.88807 A29 1.88420 0.00000 0.00000 0.00000 0.00000 1.88420 A30 1.88162 0.00000 0.00000 0.00000 0.00000 1.88162 A31 1.95848 -0.00002 0.00000 -0.00004 -0.00004 1.95844 A32 1.89901 0.00001 0.00000 0.00001 0.00001 1.89902 A33 1.77188 0.00001 0.00000 0.00002 0.00002 1.77190 D1 -1.21001 0.00000 0.00000 -0.00048 -0.00048 -1.21049 D2 0.95385 0.00000 0.00000 -0.00055 -0.00055 0.95331 D3 3.05115 0.00000 0.00000 -0.00057 -0.00057 3.05059 D4 2.98168 0.00000 0.00000 -0.00047 -0.00047 2.98121 D5 -1.13764 0.00000 0.00000 -0.00054 -0.00054 -1.13818 D6 0.95966 0.00000 0.00000 -0.00056 -0.00056 0.95910 D7 0.87440 0.00000 0.00000 -0.00045 -0.00045 0.87395 D8 3.03826 0.00000 0.00000 -0.00052 -0.00052 3.03775 D9 -1.14762 0.00000 0.00000 -0.00054 -0.00054 -1.14816 D10 3.02749 0.00000 0.00000 0.00034 0.00034 3.02783 D11 0.88894 0.00000 0.00000 0.00038 0.00038 0.88932 D12 -1.18631 0.00000 0.00000 0.00037 0.00037 -1.18594 D13 -1.06358 0.00000 0.00000 0.00029 0.00029 -1.06329 D14 3.08105 0.00000 0.00000 0.00033 0.00033 3.08139 D15 1.00581 0.00000 0.00000 0.00032 0.00032 1.00613 D16 0.94649 0.00000 0.00000 0.00038 0.00038 0.94687 D17 -1.19206 0.00001 0.00000 0.00042 0.00042 -1.19164 D18 3.01588 0.00001 0.00000 0.00041 0.00041 3.01629 D19 2.85667 0.00000 0.00000 0.00004 0.00004 2.85671 D20 0.77747 0.00000 0.00000 0.00001 0.00001 0.77748 D21 -1.25359 0.00000 0.00000 -0.00001 -0.00001 -1.25360 D22 0.80397 0.00000 0.00000 0.00012 0.00012 0.80409 D23 -1.21341 0.00000 0.00000 0.00013 0.00013 -1.21328 D24 2.92854 0.00000 0.00000 0.00010 0.00010 2.92864 D25 -1.31059 0.00000 0.00000 0.00014 0.00014 -1.31045 D26 2.95521 0.00000 0.00000 0.00016 0.00016 2.95537 D27 0.81398 0.00000 0.00000 0.00012 0.00012 0.81410 D28 2.91775 0.00000 0.00000 0.00010 0.00010 2.91785 D29 0.90037 0.00000 0.00000 0.00012 0.00012 0.90049 D30 -1.24086 0.00000 0.00000 0.00008 0.00008 -1.24078 D31 -1.17573 0.00000 0.00000 -0.00012 -0.00012 -1.17585 D32 0.87539 0.00000 0.00000 -0.00010 -0.00010 0.87528 D33 2.93994 0.00000 0.00000 -0.00009 -0.00009 2.93985 D34 1.04860 0.00000 0.00000 0.00015 0.00015 1.04874 D35 -1.05188 0.00000 0.00000 0.00015 0.00015 -1.05174 D36 -3.14034 0.00000 0.00000 0.00015 0.00015 -3.14018 D37 -3.13423 0.00000 0.00000 0.00012 0.00012 -3.13410 D38 1.04848 0.00000 0.00000 0.00012 0.00012 1.04860 D39 -1.03997 0.00000 0.00000 0.00013 0.00013 -1.03984 D40 -1.08073 0.00000 0.00000 0.00010 0.00010 -1.08063 D41 3.10198 0.00000 0.00000 0.00010 0.00010 3.10208 D42 1.01353 0.00000 0.00000 0.00011 0.00011 1.01363 D43 -1.80711 0.00000 0.00000 -0.00022 -0.00022 -1.80733 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001201 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-1.013736D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5098 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0882 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5342 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4552 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0945 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5199 -DE/DX = 0.0 ! ! R10 R(7,18) 1.421 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0915 -DE/DX = 0.0 ! ! R13 R(9,12) 1.523 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.091 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0893 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3017 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4238 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9627 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6204 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6871 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.0444 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5498 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.3369 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5431 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.4655 -DE/DX = 0.0 ! ! A8 A(2,5,7) 115.1799 -DE/DX = 0.0 ! ! A9 A(2,5,16) 106.6147 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.3621 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.5136 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.3079 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.4473 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.6157 -DE/DX = 0.0 ! ! A15 A(5,7,18) 109.7834 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.9679 -DE/DX = 0.0 ! ! A17 A(8,7,18) 109.1342 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.8123 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.6578 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.9257 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8957 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9123 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0983 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.1437 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.1095 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.8864 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.7717 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.1786 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9565 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8087 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.2124 -DE/DX = 0.0 ! ! A32 A(7,18,19) 108.8051 -DE/DX = 0.0 ! ! A33 A(18,19,20) 101.5213 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -69.3285 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 54.6517 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 174.8182 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 170.8377 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -65.182 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 54.9845 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 50.0994 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 174.0797 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -65.7538 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 173.4625 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 50.9325 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -67.9703 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -60.9387 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 176.5313 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) 57.6285 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 54.2298 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -68.3002 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 172.7969 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 163.675 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 44.5459 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -71.8253 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 46.0641 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -69.5232 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 167.7932 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -75.0914 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 169.3213 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 46.6376 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) 167.175 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) 51.5877 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) -71.0959 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) -67.3645 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) 50.1559 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) 168.446 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 60.0801 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -60.2685 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -179.9281 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -179.578 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 60.0734 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -59.5861 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -61.921 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 177.7304 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 58.0708 -DE/DX = 0.0 ! ! 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