Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105850/Gau-27918.inp" -scrdir="/scratch/8105850/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 27923. 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=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-ss-avtz-14-f035.chk -------------------------------------------------------- # opt=modredundant freq int=ultrafine wb97xd/aug-cc-pvtz -------------------------------------------------------- 1/14=-1,18=120,19=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 6 0.24117 0.94365 1.87114 1 0.37125 2.00412 2.11162 1 -0.67734 0.58437 2.34626 1 1.07961 0.39185 2.32705 6 0.20281 0.74246 0.38778 1 1.66417 -2.41004 -0.58547 6 -0.41661 -0.45521 -0.26779 6 -1.92933 -0.60976 -0.032 1 -2.1281 -0.66006 1.04488 1 -2.23532 -1.57481 -0.45454 6 -2.74008 0.52369 -0.67268 1 -2.5737 0.571 -1.75561 1 -3.81111 0.36574 -0.50426 1 -2.4722 1.49935 -0.25195 8 0.95627 1.57906 -0.33729 8 1.91952 0.89598 -1.25086 1 2.19252 0.11824 -0.71619 1 -0.21177 -0.41857 -1.34372 8 0.12922 -1.69567 0.27264 8 1.57677 -1.69689 0.07341 The following ModRedundant input section has been read: B 15 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0952 estimate D2E/DX2 ! ! R2 R(1,3) 1.0948 estimate D2E/DX2 ! ! R3 R(1,4) 1.1024 estimate D2E/DX2 ! ! R4 R(1,5) 1.4974 estimate D2E/DX2 ! ! R5 R(5,7) 1.4993 estimate D2E/DX2 ! ! R6 R(5,15) 1.3391 estimate D2E/DX2 ! ! R7 R(6,20) 0.9749 estimate D2E/DX2 ! ! R8 R(7,8) 1.5388 estimate D2E/DX2 ! ! R9 R(7,18) 1.0959 estimate D2E/DX2 ! ! R10 R(7,19) 1.459 estimate D2E/DX2 ! ! R11 R(8,9) 1.0962 estimate D2E/DX2 ! ! R12 R(8,10) 1.097 estimate D2E/DX2 ! ! R13 R(8,11) 1.5338 estimate D2E/DX2 ! ! R14 R(11,12) 1.0967 estimate D2E/DX2 ! ! R15 R(11,13) 1.0956 estimate D2E/DX2 ! ! R16 R(11,14) 1.0958 estimate D2E/DX2 ! ! R17 R(15,16) 1.493 Frozen ! ! R18 R(16,17) 0.9825 estimate D2E/DX2 ! ! R19 R(19,20) 1.4612 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.793 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.6705 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.5281 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.1193 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.3663 estimate D2E/DX2 ! ! A6 A(4,1,5) 111.2168 estimate D2E/DX2 ! ! A7 A(1,5,7) 123.4393 estimate D2E/DX2 ! ! A8 A(1,5,15) 115.9765 estimate D2E/DX2 ! ! A9 A(7,5,15) 119.6534 estimate D2E/DX2 ! ! A10 A(5,7,8) 114.7952 estimate D2E/DX2 ! ! A11 A(5,7,18) 108.9877 estimate D2E/DX2 ! ! A12 A(5,7,19) 111.263 estimate D2E/DX2 ! ! A13 A(8,7,18) 109.7281 estimate D2E/DX2 ! ! A14 A(8,7,19) 103.0396 estimate D2E/DX2 ! ! A15 A(18,7,19) 108.7937 estimate D2E/DX2 ! ! A16 A(7,8,9) 109.4747 estimate D2E/DX2 ! ! A17 A(7,8,10) 107.6699 estimate D2E/DX2 ! ! A18 A(7,8,11) 112.4217 estimate D2E/DX2 ! ! A19 A(9,8,10) 106.7039 estimate D2E/DX2 ! ! A20 A(9,8,11) 110.39 estimate D2E/DX2 ! ! A21 A(10,8,11) 109.9836 estimate D2E/DX2 ! ! A22 A(8,11,12) 111.3569 estimate D2E/DX2 ! ! A23 A(8,11,13) 110.2414 estimate D2E/DX2 ! ! A24 A(8,11,14) 111.6155 estimate D2E/DX2 ! ! A25 A(12,11,13) 107.8379 estimate D2E/DX2 ! ! A26 A(12,11,14) 107.6773 estimate D2E/DX2 ! ! A27 A(13,11,14) 107.9576 estimate D2E/DX2 ! ! A28 A(5,15,16) 114.11 estimate D2E/DX2 ! ! A29 A(15,16,17) 102.0315 estimate D2E/DX2 ! ! A30 A(7,19,20) 108.7125 estimate D2E/DX2 ! ! A31 A(6,20,19) 100.4619 estimate D2E/DX2 ! ! D1 D(2,1,5,7) -158.1583 estimate D2E/DX2 ! ! D2 D(2,1,5,15) 32.9493 estimate D2E/DX2 ! ! D3 D(3,1,5,7) -37.1026 estimate D2E/DX2 ! ! D4 D(3,1,5,15) 154.005 estimate D2E/DX2 ! ! D5 D(4,1,5,7) 82.3002 estimate D2E/DX2 ! ! D6 D(4,1,5,15) -86.5922 estimate D2E/DX2 ! ! D7 D(1,5,7,8) 62.9746 estimate D2E/DX2 ! ! D8 D(1,5,7,18) -173.5081 estimate D2E/DX2 ! ! D9 D(1,5,7,19) -53.5422 estimate D2E/DX2 ! ! D10 D(15,5,7,8) -128.5207 estimate D2E/DX2 ! ! D11 D(15,5,7,18) -5.0035 estimate D2E/DX2 ! ! D12 D(15,5,7,19) 114.9625 estimate D2E/DX2 ! ! D13 D(1,5,15,16) 125.1305 estimate D2E/DX2 ! ! D14 D(7,5,15,16) -44.209 estimate D2E/DX2 ! ! D15 D(5,7,8,9) -57.6647 estimate D2E/DX2 ! ! D16 D(5,7,8,10) -173.2982 estimate D2E/DX2 ! ! D17 D(5,7,8,11) 65.4065 estimate D2E/DX2 ! ! D18 D(18,7,8,9) 179.2137 estimate D2E/DX2 ! ! D19 D(18,7,8,10) 63.5802 estimate D2E/DX2 ! ! D20 D(18,7,8,11) -57.715 estimate D2E/DX2 ! ! D21 D(19,7,8,9) 63.4691 estimate D2E/DX2 ! ! D22 D(19,7,8,10) -52.1644 estimate D2E/DX2 ! ! D23 D(19,7,8,11) -173.4596 estimate D2E/DX2 ! ! D24 D(5,7,19,20) -58.1835 estimate D2E/DX2 ! ! D25 D(8,7,19,20) 178.3091 estimate D2E/DX2 ! ! D26 D(18,7,19,20) 61.8973 estimate D2E/DX2 ! ! D27 D(7,8,11,12) 58.9776 estimate D2E/DX2 ! ! D28 D(7,8,11,13) 178.6311 estimate D2E/DX2 ! ! D29 D(7,8,11,14) -61.3968 estimate D2E/DX2 ! ! D30 D(9,8,11,12) -178.4659 estimate D2E/DX2 ! ! D31 D(9,8,11,13) -58.8124 estimate D2E/DX2 ! ! D32 D(9,8,11,14) 61.1596 estimate D2E/DX2 ! ! D33 D(10,8,11,12) -60.9852 estimate D2E/DX2 ! ! D34 D(10,8,11,13) 58.6683 estimate D2E/DX2 ! ! D35 D(10,8,11,14) 178.6404 estimate D2E/DX2 ! ! D36 D(5,15,16,17) -36.4588 estimate D2E/DX2 ! ! D37 D(7,19,20,6) -111.8669 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241168 0.943649 1.871140 2 1 0 0.371248 2.004124 2.111618 3 1 0 -0.677344 0.584369 2.346255 4 1 0 1.079610 0.391848 2.327050 5 6 0 0.202812 0.742458 0.387781 6 1 0 1.664168 -2.410038 -0.585474 7 6 0 -0.416605 -0.455212 -0.267785 8 6 0 -1.929329 -0.609756 -0.031996 9 1 0 -2.128099 -0.660058 1.044882 10 1 0 -2.235320 -1.574814 -0.454538 11 6 0 -2.740079 0.523688 -0.672683 12 1 0 -2.573703 0.571002 -1.755606 13 1 0 -3.811113 0.365739 -0.504256 14 1 0 -2.472201 1.499345 -0.251950 15 8 0 0.956269 1.579056 -0.337285 16 8 0 1.919521 0.895984 -1.250857 17 1 0 2.192522 0.118242 -0.716189 18 1 0 -0.211765 -0.418573 -1.343720 19 8 0 0.129215 -1.695667 0.272635 20 8 0 1.576770 -1.696891 0.073405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095152 0.000000 3 H 1.094751 1.780535 0.000000 4 H 1.102417 1.774154 1.767575 0.000000 5 C 1.497432 2.142845 2.152972 2.156958 0.000000 6 H 4.393984 5.332052 4.800436 4.083512 3.608465 7 C 2.639030 3.511496 2.825229 3.112770 1.499286 8 C 3.278117 4.089022 2.941000 3.952470 2.559438 9 H 2.977919 3.805592 2.312328 3.611074 2.798567 10 H 4.228998 5.117436 3.864428 4.753289 3.467526 11 C 3.941476 4.429941 3.656849 4.858580 3.135770 12 H 4.606045 5.067741 4.519029 5.481503 3.511772 13 H 4.732596 5.198004 4.241901 5.651208 4.129073 14 H 3.489797 3.731817 3.287759 4.526936 2.852688 15 O 2.406710 2.553440 3.295373 2.919479 1.339147 16 O 3.544856 3.864112 4.447474 3.709585 2.378191 17 H 3.344152 3.856175 4.222792 3.251882 2.359521 18 H 3.520813 4.260132 3.852087 3.974794 2.125550 19 O 3.087676 4.138707 3.185750 3.079219 2.441952 20 O 3.462389 4.393758 3.930779 3.112702 2.817271 6 7 8 9 10 6 H 0.000000 7 C 2.872610 0.000000 8 C 4.057163 1.538770 0.000000 9 H 4.483501 2.166626 1.096224 0.000000 10 H 3.990081 2.143854 1.097046 1.759697 0.000000 11 C 5.292612 2.553570 1.533783 2.173891 2.169350 12 H 5.311813 2.814214 2.186376 3.091408 2.532155 13 H 6.139237 3.500366 2.171573 2.506915 2.500268 14 H 5.701233 2.836550 2.188926 2.542283 3.089920 15 O 4.059013 2.455170 3.634663 4.054299 4.488528 16 O 3.381970 2.872220 4.308889 4.906619 4.899150 17 H 2.586203 2.708775 4.241198 4.730210 4.747703 18 H 2.839013 1.095873 2.169608 3.071819 2.494456 19 O 1.898093 1.459007 2.347255 2.600830 2.476774 20 O 0.974853 2.373125 3.672288 3.967977 3.850410 11 12 13 14 15 11 C 0.000000 12 H 1.096650 0.000000 13 H 1.095641 1.771777 0.000000 14 H 1.095756 1.770058 1.772401 0.000000 15 O 3.858663 3.935544 4.922189 3.430458 0.000000 16 O 4.710070 4.533150 5.803339 4.544126 1.493002 17 H 4.949427 4.899212 6.012471 4.886983 1.950863 18 H 2.780381 2.593773 3.778247 3.159105 2.523437 19 O 3.748601 4.069068 4.514326 4.153391 3.432176 20 O 4.911497 5.071000 5.798053 5.168747 3.359392 16 17 18 19 20 16 O 0.000000 17 H 0.982488 0.000000 18 H 2.505806 2.542157 0.000000 19 O 3.498982 2.919807 2.088023 0.000000 20 O 2.931578 2.072997 2.615568 1.461201 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241168 -0.943649 1.871140 2 1 0 -0.371248 -2.004124 2.111618 3 1 0 0.677344 -0.584369 2.346255 4 1 0 -1.079610 -0.391848 2.327050 5 6 0 -0.202812 -0.742458 0.387781 6 1 0 -1.664167 2.410038 -0.585474 7 6 0 0.416605 0.455212 -0.267785 8 6 0 1.929329 0.609756 -0.031996 9 1 0 2.128099 0.660058 1.044882 10 1 0 2.235320 1.574814 -0.454538 11 6 0 2.740079 -0.523688 -0.672683 12 1 0 2.573703 -0.571002 -1.755606 13 1 0 3.811113 -0.365740 -0.504256 14 1 0 2.472201 -1.499345 -0.251950 15 8 0 -0.956269 -1.579056 -0.337285 16 8 0 -1.919521 -0.895984 -1.250857 17 1 0 -2.192522 -0.118242 -0.716189 18 1 0 0.211765 0.418573 -1.343720 19 8 0 -0.129215 1.695667 0.272635 20 8 0 -1.576770 1.696891 0.073405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7465788 1.2684597 1.0381468 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 504.8361493647 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 = 504.8242329049 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.39D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.842268013 A.U. after 18 cycles NFock= 18 Conv=0.87D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7626 S= 0.5063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7626, after 0.7501 ********************************************************************** 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 -- -19.33184 -19.32936 -19.32932 -19.29823 -10.35818 Alpha occ. eigenvalues -- -10.35445 -10.30298 -10.29294 -10.28702 -1.23637 Alpha occ. eigenvalues -- -1.22190 -1.04704 -1.02890 -0.89561 -0.85169 Alpha occ. eigenvalues -- -0.79067 -0.72864 -0.67404 -0.64105 -0.61135 Alpha occ. eigenvalues -- -0.59939 -0.56349 -0.54793 -0.53869 -0.53167 Alpha occ. eigenvalues -- -0.50513 -0.49494 -0.48692 -0.47558 -0.46113 Alpha occ. eigenvalues -- -0.44889 -0.43414 -0.43302 -0.41403 -0.38554 Alpha occ. eigenvalues -- -0.35710 -0.26726 Alpha virt. eigenvalues -- 0.02559 0.03217 0.03612 0.04243 0.04960 Alpha virt. eigenvalues -- 0.05429 0.05851 0.05981 0.06930 0.07302 Alpha virt. eigenvalues -- 0.07513 0.08149 0.08202 0.10564 0.10580 Alpha virt. eigenvalues -- 0.10943 0.11525 0.11768 0.12143 0.12671 Alpha virt. eigenvalues -- 0.13033 0.13866 0.14191 0.14484 0.14869 Alpha virt. eigenvalues -- 0.15261 0.16320 0.16677 0.16948 0.17781 Alpha virt. eigenvalues -- 0.18039 0.18243 0.18303 0.19509 0.20192 Alpha virt. eigenvalues -- 0.20573 0.20900 0.21660 0.22507 0.23116 Alpha virt. eigenvalues -- 0.23562 0.24226 0.24960 0.25341 0.25766 Alpha virt. eigenvalues -- 0.26529 0.26710 0.27080 0.27690 0.28109 Alpha virt. eigenvalues -- 0.28506 0.29088 0.29657 0.30194 0.30594 Alpha virt. eigenvalues -- 0.31055 0.31783 0.32057 0.32707 0.33251 Alpha virt. eigenvalues -- 0.33545 0.33982 0.34569 0.34805 0.35126 Alpha virt. eigenvalues -- 0.35552 0.36298 0.37119 0.37373 0.38068 Alpha virt. eigenvalues -- 0.38268 0.38497 0.39026 0.39839 0.40089 Alpha virt. eigenvalues -- 0.40441 0.40686 0.41361 0.41940 0.42587 Alpha virt. eigenvalues -- 0.43171 0.43689 0.43736 0.44326 0.44775 Alpha virt. eigenvalues -- 0.45302 0.45867 0.46541 0.46907 0.47575 Alpha virt. eigenvalues -- 0.47665 0.48236 0.48518 0.49369 0.49984 Alpha virt. eigenvalues -- 0.50600 0.51187 0.51551 0.51772 0.52331 Alpha virt. eigenvalues -- 0.52877 0.53706 0.54341 0.55012 0.55404 Alpha virt. eigenvalues -- 0.56190 0.56491 0.56867 0.57442 0.58004 Alpha virt. eigenvalues -- 0.58203 0.59075 0.60157 0.60495 0.61135 Alpha virt. eigenvalues -- 0.61643 0.62723 0.64092 0.64179 0.65169 Alpha virt. eigenvalues -- 0.65498 0.66596 0.67245 0.68322 0.68957 Alpha virt. eigenvalues -- 0.69407 0.70463 0.71561 0.72207 0.72483 Alpha virt. eigenvalues -- 0.73508 0.74276 0.74795 0.75108 0.76211 Alpha virt. eigenvalues -- 0.77031 0.77447 0.78090 0.78486 0.79087 Alpha virt. eigenvalues -- 0.80157 0.80444 0.80709 0.81557 0.82167 Alpha virt. eigenvalues -- 0.82720 0.83050 0.84599 0.85845 0.85976 Alpha virt. eigenvalues -- 0.86396 0.87248 0.87393 0.88509 0.89352 Alpha virt. eigenvalues -- 0.90136 0.90665 0.91071 0.91488 0.92047 Alpha virt. eigenvalues -- 0.92654 0.93622 0.94102 0.94708 0.95129 Alpha virt. eigenvalues -- 0.95411 0.96639 0.96696 0.97347 0.98543 Alpha virt. eigenvalues -- 0.99405 1.00078 1.00693 1.01177 1.02073 Alpha virt. eigenvalues -- 1.02276 1.02743 1.03222 1.03962 1.04841 Alpha virt. eigenvalues -- 1.05420 1.06407 1.06696 1.06748 1.07498 Alpha virt. eigenvalues -- 1.08459 1.08915 1.09286 1.09808 1.11335 Alpha virt. eigenvalues -- 1.12337 1.13183 1.13540 1.13983 1.15305 Alpha virt. eigenvalues -- 1.15882 1.15999 1.16276 1.17000 1.18233 Alpha virt. eigenvalues -- 1.18795 1.19519 1.20328 1.20506 1.21242 Alpha virt. eigenvalues -- 1.21796 1.22241 1.22788 1.23283 1.24602 Alpha virt. eigenvalues -- 1.24720 1.27047 1.27697 1.28719 1.28923 Alpha virt. eigenvalues -- 1.29522 1.30027 1.30940 1.32319 1.33072 Alpha virt. eigenvalues -- 1.34123 1.35018 1.35410 1.35941 1.37059 Alpha virt. eigenvalues -- 1.38651 1.38919 1.40898 1.41128 1.41946 Alpha virt. eigenvalues -- 1.42799 1.43295 1.44047 1.44356 1.44680 Alpha virt. eigenvalues -- 1.46077 1.46674 1.48042 1.48903 1.49604 Alpha virt. eigenvalues -- 1.49994 1.51015 1.51384 1.51845 1.52704 Alpha virt. eigenvalues -- 1.53337 1.54094 1.55191 1.55600 1.55827 Alpha virt. eigenvalues -- 1.56859 1.57365 1.57766 1.58959 1.59882 Alpha virt. eigenvalues -- 1.60477 1.60774 1.61306 1.62547 1.63373 Alpha virt. eigenvalues -- 1.64381 1.65011 1.65790 1.66777 1.67452 Alpha virt. eigenvalues -- 1.67952 1.68334 1.69125 1.69503 1.71125 Alpha virt. eigenvalues -- 1.71662 1.72326 1.73063 1.73259 1.74588 Alpha virt. eigenvalues -- 1.74756 1.76835 1.77940 1.78972 1.79398 Alpha virt. eigenvalues -- 1.80245 1.80615 1.81411 1.82355 1.83971 Alpha virt. eigenvalues -- 1.84995 1.85631 1.86978 1.87685 1.88401 Alpha virt. eigenvalues -- 1.90040 1.90127 1.92059 1.93430 1.94141 Alpha virt. eigenvalues -- 1.95488 1.96412 1.96782 1.97815 1.99638 Alpha virt. eigenvalues -- 2.00849 2.02298 2.02940 2.04253 2.05186 Alpha virt. eigenvalues -- 2.05423 2.06945 2.07633 2.08709 2.09008 Alpha virt. eigenvalues -- 2.10411 2.11733 2.12795 2.13942 2.14654 Alpha virt. eigenvalues -- 2.15363 2.15537 2.16605 2.16888 2.19425 Alpha virt. eigenvalues -- 2.20327 2.21488 2.22946 2.23916 2.25427 Alpha virt. eigenvalues -- 2.26695 2.27529 2.29041 2.29540 2.31562 Alpha virt. eigenvalues -- 2.31630 2.32651 2.33791 2.35392 2.36483 Alpha virt. eigenvalues -- 2.37942 2.39174 2.39956 2.42015 2.42638 Alpha virt. eigenvalues -- 2.44530 2.46798 2.48853 2.49948 2.51065 Alpha virt. eigenvalues -- 2.51712 2.52308 2.54387 2.55217 2.57025 Alpha virt. eigenvalues -- 2.59639 2.60193 2.62677 2.63715 2.65643 Alpha virt. eigenvalues -- 2.66799 2.67888 2.69828 2.70417 2.73438 Alpha virt. eigenvalues -- 2.74336 2.77155 2.77942 2.78694 2.79459 Alpha virt. eigenvalues -- 2.82376 2.83304 2.85388 2.88321 2.89878 Alpha virt. eigenvalues -- 2.91282 2.94517 2.96087 2.98066 2.99029 Alpha virt. eigenvalues -- 2.99491 3.04615 3.06474 3.06954 3.09535 Alpha virt. eigenvalues -- 3.10617 3.13716 3.15448 3.16638 3.17839 Alpha virt. eigenvalues -- 3.20484 3.20965 3.22808 3.25054 3.26860 Alpha virt. eigenvalues -- 3.27829 3.28673 3.31183 3.31652 3.33029 Alpha virt. eigenvalues -- 3.35607 3.36643 3.38346 3.39418 3.40140 Alpha virt. eigenvalues -- 3.42144 3.43509 3.44386 3.44833 3.46870 Alpha virt. eigenvalues -- 3.47418 3.48317 3.49441 3.50608 3.52500 Alpha virt. eigenvalues -- 3.53035 3.53781 3.55996 3.57664 3.59360 Alpha virt. eigenvalues -- 3.60618 3.62330 3.63645 3.64521 3.66459 Alpha virt. eigenvalues -- 3.68548 3.69139 3.70781 3.72258 3.72902 Alpha virt. eigenvalues -- 3.73565 3.75136 3.75608 3.76335 3.77495 Alpha virt. eigenvalues -- 3.79075 3.79992 3.80213 3.81702 3.83409 Alpha virt. eigenvalues -- 3.85469 3.86830 3.88285 3.89536 3.90533 Alpha virt. eigenvalues -- 3.92290 3.92796 3.94452 3.96758 3.97416 Alpha virt. eigenvalues -- 3.98947 3.99239 4.00074 4.02194 4.03921 Alpha virt. eigenvalues -- 4.04183 4.06563 4.07367 4.08578 4.10784 Alpha virt. eigenvalues -- 4.11864 4.12730 4.15170 4.16290 4.17688 Alpha virt. eigenvalues -- 4.19442 4.19522 4.21269 4.22265 4.23912 Alpha virt. eigenvalues -- 4.26697 4.28893 4.29126 4.30402 4.30633 Alpha virt. eigenvalues -- 4.32841 4.33615 4.34728 4.37794 4.38292 Alpha virt. eigenvalues -- 4.39804 4.41050 4.42820 4.44319 4.45656 Alpha virt. eigenvalues -- 4.46420 4.47273 4.50425 4.51228 4.53362 Alpha virt. eigenvalues -- 4.55481 4.55978 4.57295 4.57933 4.61099 Alpha virt. eigenvalues -- 4.61705 4.62927 4.64732 4.65456 4.66666 Alpha virt. eigenvalues -- 4.67406 4.68972 4.69903 4.74440 4.75309 Alpha virt. eigenvalues -- 4.76477 4.77213 4.78782 4.80909 4.82569 Alpha virt. eigenvalues -- 4.84994 4.86601 4.88113 4.90467 4.91799 Alpha virt. eigenvalues -- 4.92581 4.94717 4.96864 4.97631 4.98415 Alpha virt. eigenvalues -- 4.99310 5.00694 5.03442 5.04817 5.06167 Alpha virt. eigenvalues -- 5.07146 5.08074 5.10486 5.14820 5.15119 Alpha virt. eigenvalues -- 5.16369 5.17248 5.20125 5.20571 5.23472 Alpha virt. eigenvalues -- 5.24095 5.24821 5.27493 5.28366 5.29350 Alpha virt. eigenvalues -- 5.31266 5.33293 5.36793 5.39428 5.41086 Alpha virt. eigenvalues -- 5.41993 5.44809 5.45272 5.50246 5.51725 Alpha virt. eigenvalues -- 5.54130 5.57003 5.58760 5.61654 5.66973 Alpha virt. eigenvalues -- 5.71531 5.73517 5.75768 5.78560 5.83855 Alpha virt. eigenvalues -- 5.87903 5.90273 5.91756 5.93570 5.96394 Alpha virt. eigenvalues -- 5.97036 6.00784 6.02568 6.05940 6.10576 Alpha virt. eigenvalues -- 6.18725 6.23112 6.28703 6.29815 6.33361 Alpha virt. eigenvalues -- 6.37284 6.44103 6.45830 6.48368 6.50949 Alpha virt. eigenvalues -- 6.53459 6.55540 6.56972 6.57943 6.58895 Alpha virt. eigenvalues -- 6.61047 6.64265 6.66488 6.68303 6.70437 Alpha virt. eigenvalues -- 6.72258 6.72664 6.79575 6.82014 6.84668 Alpha virt. eigenvalues -- 6.84893 6.87325 6.91012 6.92174 6.93859 Alpha virt. eigenvalues -- 6.96625 6.96876 6.99582 7.00758 7.02595 Alpha virt. eigenvalues -- 7.05202 7.08551 7.11778 7.14653 7.15713 Alpha virt. eigenvalues -- 7.21264 7.21847 7.29193 7.37604 7.39369 Alpha virt. eigenvalues -- 7.44357 7.49338 7.56896 7.63489 7.70266 Alpha virt. eigenvalues -- 7.81880 7.83714 8.01428 8.14989 8.32317 Alpha virt. eigenvalues -- 8.38026 14.44196 14.49773 15.15910 15.73551 Alpha virt. eigenvalues -- 16.83257 16.96817 17.02926 18.08762 19.56241 Beta occ. eigenvalues -- -19.33183 -19.32829 -19.32701 -19.29391 -10.35886 Beta occ. eigenvalues -- -10.34474 -10.30251 -10.29331 -10.28694 -1.23418 Beta occ. eigenvalues -- -1.21222 -1.03901 -1.02221 -0.89214 -0.84251 Beta occ. eigenvalues -- -0.78783 -0.72279 -0.66500 -0.63688 -0.60753 Beta occ. eigenvalues -- -0.59192 -0.55379 -0.54007 -0.53332 -0.52594 Beta occ. eigenvalues -- -0.50130 -0.48623 -0.48419 -0.47256 -0.46025 Beta occ. eigenvalues -- -0.43921 -0.43233 -0.42982 -0.40768 -0.38093 Beta occ. eigenvalues -- -0.34790 Beta virt. eigenvalues -- 0.00070 0.02689 0.03405 0.03817 0.04342 Beta virt. eigenvalues -- 0.05080 0.05759 0.05949 0.06424 0.07063 Beta virt. eigenvalues -- 0.07470 0.07904 0.08402 0.09432 0.10679 Beta virt. eigenvalues -- 0.10826 0.11144 0.11746 0.11909 0.12208 Beta virt. eigenvalues -- 0.12788 0.13160 0.14007 0.14296 0.14619 Beta virt. eigenvalues -- 0.14981 0.15371 0.16449 0.16787 0.17185 Beta virt. eigenvalues -- 0.17946 0.18138 0.18390 0.18410 0.19777 Beta virt. eigenvalues -- 0.20333 0.20724 0.21120 0.21890 0.22790 Beta virt. eigenvalues -- 0.23308 0.23653 0.24393 0.25506 0.25532 Beta virt. eigenvalues -- 0.25849 0.26736 0.27057 0.27331 0.27882 Beta virt. eigenvalues -- 0.28220 0.28924 0.29382 0.29799 0.30300 Beta virt. eigenvalues -- 0.30740 0.31249 0.31941 0.32261 0.32781 Beta virt. eigenvalues -- 0.33348 0.33627 0.34108 0.34759 0.34923 Beta virt. eigenvalues -- 0.35540 0.35624 0.36469 0.37286 0.37526 Beta virt. eigenvalues -- 0.38173 0.38486 0.38723 0.39138 0.39928 Beta virt. eigenvalues -- 0.40390 0.40647 0.40917 0.41456 0.42333 Beta virt. eigenvalues -- 0.42662 0.43262 0.43774 0.43941 0.44507 Beta virt. eigenvalues -- 0.44945 0.45469 0.45955 0.46708 0.47297 Beta virt. eigenvalues -- 0.47642 0.47805 0.48435 0.48640 0.49564 Beta virt. eigenvalues -- 0.50165 0.50711 0.51370 0.51722 0.51824 Beta virt. eigenvalues -- 0.52383 0.53059 0.53817 0.54392 0.55237 Beta virt. eigenvalues -- 0.55504 0.56339 0.56639 0.57234 0.57610 Beta virt. eigenvalues -- 0.58169 0.58303 0.59166 0.60196 0.60694 Beta virt. eigenvalues -- 0.61265 0.61704 0.62840 0.64178 0.64396 Beta virt. eigenvalues -- 0.65267 0.65562 0.66709 0.67339 0.68462 Beta virt. eigenvalues -- 0.69080 0.69531 0.70660 0.71706 0.72294 Beta virt. eigenvalues -- 0.72568 0.73590 0.74351 0.74917 0.75226 Beta virt. eigenvalues -- 0.76400 0.77084 0.77526 0.78174 0.78574 Beta virt. eigenvalues -- 0.79232 0.80277 0.80599 0.80813 0.81642 Beta virt. eigenvalues -- 0.82255 0.82822 0.83097 0.84685 0.85947 Beta virt. eigenvalues -- 0.86070 0.86464 0.87377 0.87436 0.88610 Beta virt. eigenvalues -- 0.89481 0.90228 0.90741 0.91199 0.91574 Beta virt. eigenvalues -- 0.92136 0.92749 0.93767 0.94166 0.94764 Beta virt. eigenvalues -- 0.95260 0.95448 0.96747 0.96801 0.97507 Beta virt. eigenvalues -- 0.98774 0.99424 1.00143 1.00873 1.01219 Beta virt. eigenvalues -- 1.02159 1.02383 1.02876 1.03284 1.04000 Beta virt. eigenvalues -- 1.04947 1.05535 1.06505 1.06699 1.06948 Beta virt. eigenvalues -- 1.07527 1.08519 1.09005 1.09354 1.09920 Beta virt. eigenvalues -- 1.11438 1.12480 1.13251 1.13616 1.14069 Beta virt. eigenvalues -- 1.15386 1.15986 1.16059 1.16353 1.17118 Beta virt. eigenvalues -- 1.18357 1.18853 1.19606 1.20402 1.20639 Beta virt. eigenvalues -- 1.21334 1.21888 1.22298 1.22961 1.23336 Beta virt. eigenvalues -- 1.24638 1.24805 1.27124 1.27801 1.28826 Beta virt. eigenvalues -- 1.28980 1.29619 1.30052 1.31096 1.32538 Beta virt. eigenvalues -- 1.33117 1.34290 1.35041 1.35486 1.36032 Beta virt. eigenvalues -- 1.37174 1.38673 1.39017 1.40985 1.41356 Beta virt. eigenvalues -- 1.42024 1.42988 1.43464 1.44155 1.44512 Beta virt. eigenvalues -- 1.44874 1.46139 1.46761 1.48205 1.48996 Beta virt. eigenvalues -- 1.49682 1.50133 1.51202 1.51553 1.51894 Beta virt. eigenvalues -- 1.52816 1.53566 1.54266 1.55319 1.55688 Beta virt. eigenvalues -- 1.55980 1.56952 1.57493 1.57985 1.59017 Beta virt. eigenvalues -- 1.59922 1.60627 1.60858 1.61398 1.62837 Beta virt. eigenvalues -- 1.63439 1.64573 1.65142 1.65974 1.66872 Beta virt. eigenvalues -- 1.67601 1.68109 1.68623 1.69302 1.69709 Beta virt. eigenvalues -- 1.71336 1.71909 1.72463 1.73203 1.73478 Beta virt. eigenvalues -- 1.74667 1.74972 1.77051 1.78061 1.79107 Beta virt. eigenvalues -- 1.79563 1.80322 1.80829 1.81589 1.82491 Beta virt. eigenvalues -- 1.84163 1.85231 1.85690 1.87062 1.87890 Beta virt. eigenvalues -- 1.88516 1.90234 1.90524 1.92221 1.93587 Beta virt. eigenvalues -- 1.94411 1.95563 1.96557 1.96865 1.97998 Beta virt. eigenvalues -- 1.99784 2.01053 2.02658 2.03094 2.04298 Beta virt. eigenvalues -- 2.05272 2.05551 2.07088 2.07798 2.08803 Beta virt. eigenvalues -- 2.09080 2.10634 2.11870 2.12909 2.14018 Beta virt. eigenvalues -- 2.14749 2.15615 2.15723 2.16760 2.17118 Beta virt. eigenvalues -- 2.19665 2.20547 2.21790 2.23093 2.24142 Beta virt. eigenvalues -- 2.25673 2.26933 2.27758 2.29103 2.29618 Beta virt. eigenvalues -- 2.31667 2.31867 2.32831 2.34169 2.35652 Beta virt. eigenvalues -- 2.36605 2.38055 2.39336 2.40140 2.42173 Beta virt. eigenvalues -- 2.42810 2.44730 2.47089 2.49087 2.50242 Beta virt. eigenvalues -- 2.51283 2.51967 2.52460 2.54509 2.55365 Beta virt. eigenvalues -- 2.57265 2.59963 2.60371 2.62828 2.63918 Beta virt. eigenvalues -- 2.65847 2.67124 2.68305 2.69996 2.70625 Beta virt. eigenvalues -- 2.73705 2.74505 2.77415 2.78130 2.78889 Beta virt. eigenvalues -- 2.79664 2.82719 2.83486 2.85523 2.88511 Beta virt. eigenvalues -- 2.89997 2.91633 2.94871 2.96406 2.98366 Beta virt. eigenvalues -- 2.99415 2.99991 3.05009 3.06733 3.07350 Beta virt. eigenvalues -- 3.09768 3.10767 3.13950 3.15832 3.16979 Beta virt. eigenvalues -- 3.18069 3.20762 3.21208 3.23209 3.25500 Beta virt. eigenvalues -- 3.27291 3.28240 3.29122 3.32011 3.32699 Beta virt. eigenvalues -- 3.33386 3.35806 3.37062 3.38707 3.39794 Beta virt. eigenvalues -- 3.40917 3.42432 3.43703 3.44511 3.45106 Beta virt. eigenvalues -- 3.47262 3.47721 3.48814 3.49919 3.51052 Beta virt. eigenvalues -- 3.52808 3.53369 3.54190 3.56436 3.57803 Beta virt. eigenvalues -- 3.59723 3.61341 3.62686 3.64235 3.64817 Beta virt. eigenvalues -- 3.66782 3.68997 3.69409 3.71417 3.72499 Beta virt. eigenvalues -- 3.73041 3.74024 3.75764 3.75881 3.76487 Beta virt. eigenvalues -- 3.77819 3.79832 3.80377 3.81032 3.82392 Beta virt. eigenvalues -- 3.83840 3.85951 3.87388 3.88871 3.90004 Beta virt. eigenvalues -- 3.90832 3.92911 3.93170 3.94808 3.96963 Beta virt. eigenvalues -- 3.97788 3.99136 3.99476 4.00235 4.02549 Beta virt. eigenvalues -- 4.04032 4.04337 4.06812 4.07769 4.08833 Beta virt. eigenvalues -- 4.11203 4.12411 4.12974 4.15599 4.16597 Beta virt. eigenvalues -- 4.18052 4.19926 4.20087 4.21755 4.22928 Beta virt. eigenvalues -- 4.24376 4.26903 4.29130 4.29274 4.30709 Beta virt. eigenvalues -- 4.31201 4.33175 4.33877 4.35000 4.38067 Beta virt. eigenvalues -- 4.38628 4.40019 4.41322 4.43307 4.44435 Beta virt. eigenvalues -- 4.45885 4.46931 4.47526 4.50790 4.51560 Beta virt. eigenvalues -- 4.53561 4.55794 4.56331 4.57401 4.58076 Beta virt. eigenvalues -- 4.61320 4.62115 4.63182 4.65156 4.65618 Beta virt. eigenvalues -- 4.66891 4.67694 4.69175 4.70201 4.74774 Beta virt. eigenvalues -- 4.75548 4.76607 4.77343 4.79045 4.81236 Beta virt. eigenvalues -- 4.82915 4.85327 4.86760 4.88289 4.90696 Beta virt. eigenvalues -- 4.91976 4.92720 4.94840 4.97022 4.97837 Beta virt. eigenvalues -- 4.98614 4.99495 5.00839 5.03557 5.04961 Beta virt. eigenvalues -- 5.06393 5.07361 5.08230 5.10745 5.14898 Beta virt. eigenvalues -- 5.15272 5.16619 5.17621 5.20307 5.20747 Beta virt. eigenvalues -- 5.23758 5.24380 5.25043 5.27714 5.28568 Beta virt. eigenvalues -- 5.29582 5.31408 5.33407 5.36902 5.39542 Beta virt. eigenvalues -- 5.41210 5.42100 5.44986 5.45527 5.50442 Beta virt. eigenvalues -- 5.51906 5.54520 5.57123 5.59046 5.61800 Beta virt. eigenvalues -- 5.67262 5.71634 5.73733 5.75932 5.78794 Beta virt. eigenvalues -- 5.83993 5.88065 5.90433 5.91961 5.93693 Beta virt. eigenvalues -- 5.96484 5.97319 6.00873 6.02769 6.06199 Beta virt. eigenvalues -- 6.10958 6.18838 6.23301 6.28814 6.30358 Beta virt. eigenvalues -- 6.33445 6.37842 6.44219 6.45914 6.48591 Beta virt. eigenvalues -- 6.51244 6.53759 6.55774 6.57067 6.58043 Beta virt. eigenvalues -- 6.59326 6.61419 6.64507 6.66720 6.68523 Beta virt. eigenvalues -- 6.70732 6.72473 6.73060 6.79769 6.82482 Beta virt. eigenvalues -- 6.84855 6.85472 6.87440 6.91909 6.92410 Beta virt. eigenvalues -- 6.94161 6.97000 6.97347 7.00004 7.01172 Beta virt. eigenvalues -- 7.02987 7.05521 7.09053 7.12268 7.14923 Beta virt. eigenvalues -- 7.16311 7.21813 7.22239 7.29489 7.38051 Beta virt. eigenvalues -- 7.40083 7.44767 7.49990 7.57331 7.63802 Beta virt. eigenvalues -- 7.70448 7.82104 7.84065 8.02193 8.15075 Beta virt. eigenvalues -- 8.32575 8.38475 14.44895 14.49904 15.16301 Beta virt. eigenvalues -- 15.73719 16.84252 16.96932 17.02990 18.08807 Beta virt. eigenvalues -- 19.56540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.149152 0.461749 0.327208 0.418111 -0.188507 0.002764 2 H 0.461749 0.388379 -0.015888 0.000610 -0.080231 -0.000177 3 H 0.327208 -0.015888 0.398889 -0.008130 0.024896 0.000179 4 H 0.418111 0.000610 -0.008130 0.386491 -0.062127 0.001651 5 C -0.188507 -0.080231 0.024896 -0.062127 6.876350 0.002808 6 H 0.002764 -0.000177 0.000179 0.001651 0.002808 0.638076 7 C -0.174573 -0.035475 -0.037791 -0.011395 -0.356058 0.006624 8 C -0.052562 0.004914 -0.001936 -0.006318 0.030801 -0.012960 9 H -0.004700 -0.001341 0.007519 -0.005136 -0.058707 -0.001287 10 H -0.008631 0.000297 -0.003143 -0.000023 0.003641 -0.001014 11 C 0.022215 -0.000481 0.002939 0.001240 -0.061506 -0.001140 12 H 0.002659 0.000022 0.000882 0.000089 0.008304 -0.000285 13 H 0.001190 0.000032 -0.000201 0.000050 0.009414 -0.000041 14 H -0.007397 -0.000964 -0.000552 0.000054 -0.003265 0.000152 15 O 0.062030 0.010747 -0.007989 0.010521 -0.578506 -0.001780 16 O -0.017602 -0.003435 0.002383 -0.000691 -0.069240 0.001140 17 H -0.005022 -0.000161 0.001401 -0.005078 0.001975 -0.008484 18 H 0.001664 -0.003242 0.001785 0.000595 -0.111883 0.024279 19 O 0.054349 0.005142 0.021238 -0.001925 -0.009905 0.027372 20 O -0.026731 -0.001249 -0.002721 -0.007032 0.013720 0.182688 7 8 9 10 11 12 1 C -0.174573 -0.052562 -0.004700 -0.008631 0.022215 0.002659 2 H -0.035475 0.004914 -0.001341 0.000297 -0.000481 0.000022 3 H -0.037791 -0.001936 0.007519 -0.003143 0.002939 0.000882 4 H -0.011395 -0.006318 -0.005136 -0.000023 0.001240 0.000089 5 C -0.356058 0.030801 -0.058707 0.003641 -0.061506 0.008304 6 H 0.006624 -0.012960 -0.001287 -0.001014 -0.001140 -0.000285 7 C 5.765879 -0.228454 -0.053799 -0.081811 0.045175 -0.023849 8 C -0.228454 6.039215 0.419266 0.526026 -0.002466 0.008106 9 H -0.053799 0.419266 0.552946 -0.064350 -0.008377 0.007493 10 H -0.081811 0.526026 -0.064350 0.497076 -0.065575 -0.014361 11 C 0.045175 -0.002466 -0.008377 -0.065575 5.852422 0.412201 12 H -0.023849 0.008106 0.007493 -0.014361 0.412201 0.373205 13 H -0.015846 -0.024393 -0.001582 -0.003904 0.426913 0.004173 14 H 0.024564 0.010608 -0.017383 0.007335 0.320724 -0.004822 15 O 0.105562 -0.009989 0.004042 -0.000423 0.015065 -0.001653 16 O 0.019312 0.013826 -0.000848 0.002441 -0.002645 -0.000532 17 H -0.007602 0.012275 0.001002 0.000273 0.000243 0.000229 18 H 0.446776 -0.249964 0.003084 -0.035142 0.008814 -0.009706 19 O -0.181726 0.048006 0.040236 -0.016382 0.002820 0.003336 20 O -0.083594 0.011650 -0.004442 0.001826 -0.001085 -0.000242 13 14 15 16 17 18 1 C 0.001190 -0.007397 0.062030 -0.017602 -0.005022 0.001664 2 H 0.000032 -0.000964 0.010747 -0.003435 -0.000161 -0.003242 3 H -0.000201 -0.000552 -0.007989 0.002383 0.001401 0.001785 4 H 0.000050 0.000054 0.010521 -0.000691 -0.005078 0.000595 5 C 0.009414 -0.003265 -0.578506 -0.069240 0.001975 -0.111883 6 H -0.000041 0.000152 -0.001780 0.001140 -0.008484 0.024279 7 C -0.015846 0.024564 0.105562 0.019312 -0.007602 0.446776 8 C -0.024393 0.010608 -0.009989 0.013826 0.012275 -0.249964 9 H -0.001582 -0.017383 0.004042 -0.000848 0.001002 0.003084 10 H -0.003904 0.007335 -0.000423 0.002441 0.000273 -0.035142 11 C 0.426913 0.320724 0.015065 -0.002645 0.000243 0.008814 12 H 0.004173 -0.004822 -0.001653 -0.000532 0.000229 -0.009706 13 H 0.380779 -0.012132 -0.000283 -0.000006 0.000087 -0.001090 14 H -0.012132 0.353607 0.005583 -0.000492 -0.000194 0.006353 15 O -0.000283 0.005583 9.090041 -0.212356 0.060425 0.037180 16 O -0.000006 -0.000492 -0.212356 8.567620 0.160546 -0.026304 17 H 0.000087 -0.000194 0.060425 0.160546 0.513115 -0.038537 18 H -0.001090 0.006353 0.037180 -0.026304 -0.038537 0.715741 19 O 0.000654 -0.002238 0.009993 -0.005312 -0.001516 -0.056506 20 O 0.000143 0.000077 -0.014425 -0.001332 0.001964 -0.009396 19 20 1 C 0.054349 -0.026731 2 H 0.005142 -0.001249 3 H 0.021238 -0.002721 4 H -0.001925 -0.007032 5 C -0.009905 0.013720 6 H 0.027372 0.182688 7 C -0.181726 -0.083594 8 C 0.048006 0.011650 9 H 0.040236 -0.004442 10 H -0.016382 0.001826 11 C 0.002820 -0.001085 12 H 0.003336 -0.000242 13 H 0.000654 0.000143 14 H -0.002238 0.000077 15 O 0.009993 -0.014425 16 O -0.005312 -0.001332 17 H -0.001516 0.001964 18 H -0.056506 -0.009396 19 O 8.737410 -0.152607 20 O -0.152607 8.355299 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.010953 0.005833 0.001647 0.022124 -0.086848 -0.000478 2 H 0.005833 0.013110 0.001723 -0.007116 0.003451 0.000040 3 H 0.001647 0.001723 -0.003121 -0.000436 -0.004972 -0.000037 4 H 0.022124 -0.007116 -0.000436 0.044997 -0.019882 -0.000245 5 C -0.086848 0.003451 -0.004972 -0.019882 0.938360 0.001606 6 H -0.000478 0.000040 -0.000037 -0.000245 0.001606 0.000808 7 C 0.007225 0.003097 0.002757 -0.006292 -0.003175 0.000525 8 C -0.003556 -0.000337 0.000422 0.000678 0.040563 -0.000292 9 H 0.001620 0.000286 -0.000129 -0.000271 -0.018134 0.000061 10 H 0.000367 0.000027 0.000290 -0.000001 0.000149 -0.000037 11 C 0.001136 -0.000124 -0.000210 0.000450 -0.001238 -0.000080 12 H -0.000523 -0.000044 -0.000007 0.000012 0.002093 -0.000015 13 H -0.001326 -0.000120 -0.000134 0.000056 0.007147 -0.000024 14 H 0.000947 0.000038 0.000082 0.000007 -0.000696 0.000009 15 O 0.009929 -0.002107 -0.000033 0.002379 -0.025900 0.000416 16 O 0.007755 -0.000626 -0.000150 0.002542 -0.014088 -0.000402 17 H -0.000312 -0.000317 -0.000210 0.000146 0.004595 0.000013 18 H -0.000482 0.000786 -0.000416 -0.000677 -0.049285 0.000957 19 O 0.005428 -0.000334 0.000197 0.001145 -0.010427 0.001088 20 O 0.000975 -0.000074 0.000058 0.000926 -0.004810 -0.002488 7 8 9 10 11 12 1 C 0.007225 -0.003556 0.001620 0.000367 0.001136 -0.000523 2 H 0.003097 -0.000337 0.000286 0.000027 -0.000124 -0.000044 3 H 0.002757 0.000422 -0.000129 0.000290 -0.000210 -0.000007 4 H -0.006292 0.000678 -0.000271 -0.000001 0.000450 0.000012 5 C -0.003175 0.040563 -0.018134 0.000149 -0.001238 0.002093 6 H 0.000525 -0.000292 0.000061 -0.000037 -0.000080 -0.000015 7 C 0.004632 -0.053180 0.013067 -0.004958 -0.002512 0.000189 8 C -0.053180 0.059123 -0.000430 0.005040 0.001864 -0.000138 9 H 0.013067 -0.000430 -0.001018 -0.000781 0.002193 0.000474 10 H -0.004958 0.005040 -0.000781 0.002364 0.000228 0.000277 11 C -0.002512 0.001864 0.002193 0.000228 0.005991 0.000917 12 H 0.000189 -0.000138 0.000474 0.000277 0.000917 -0.002157 13 H -0.005817 0.001524 -0.000820 0.001163 -0.002664 -0.001588 14 H 0.002332 -0.002084 -0.000049 -0.000168 -0.000207 0.000841 15 O -0.000834 -0.004770 0.000270 -0.000239 -0.000638 -0.000037 16 O -0.024417 0.005674 -0.000055 0.000263 0.000870 0.000298 17 H 0.000526 0.000720 -0.000021 0.000115 0.000068 -0.000001 18 H 0.050130 -0.014075 -0.001108 -0.001722 0.000758 0.000883 19 O -0.017896 -0.001778 -0.000972 0.000255 0.000838 -0.000006 20 O -0.001315 0.001350 -0.000056 -0.000116 0.000058 0.000054 13 14 15 16 17 18 1 C -0.001326 0.000947 0.009929 0.007755 -0.000312 -0.000482 2 H -0.000120 0.000038 -0.002107 -0.000626 -0.000317 0.000786 3 H -0.000134 0.000082 -0.000033 -0.000150 -0.000210 -0.000416 4 H 0.000056 0.000007 0.002379 0.002542 0.000146 -0.000677 5 C 0.007147 -0.000696 -0.025900 -0.014088 0.004595 -0.049285 6 H -0.000024 0.000009 0.000416 -0.000402 0.000013 0.000957 7 C -0.005817 0.002332 -0.000834 -0.024417 0.000526 0.050130 8 C 0.001524 -0.002084 -0.004770 0.005674 0.000720 -0.014075 9 H -0.000820 -0.000049 0.000270 -0.000055 -0.000021 -0.001108 10 H 0.001163 -0.000168 -0.000239 0.000263 0.000115 -0.001722 11 C -0.002664 -0.000207 -0.000638 0.000870 0.000068 0.000758 12 H -0.001588 0.000841 -0.000037 0.000298 -0.000001 0.000883 13 H 0.006806 -0.001195 -0.000219 0.000225 0.000059 -0.000954 14 H -0.001195 0.001098 -0.000889 -0.000128 -0.000031 0.000843 15 O -0.000219 -0.000889 0.149310 -0.083978 -0.008725 0.011682 16 O 0.000225 -0.000128 -0.083978 0.263853 0.011745 -0.014915 17 H 0.000059 -0.000031 -0.008725 0.011745 -0.008106 -0.000437 18 H -0.000954 0.000843 0.011682 -0.014915 -0.000437 0.009738 19 O 0.000094 0.000105 0.000046 0.003629 -0.001000 -0.003391 20 O 0.000039 -0.000006 -0.001701 0.001273 0.000004 -0.002459 19 20 1 C 0.005428 0.000975 2 H -0.000334 -0.000074 3 H 0.000197 0.000058 4 H 0.001145 0.000926 5 C -0.010427 -0.004810 6 H 0.001088 -0.002488 7 C -0.017896 -0.001315 8 C -0.001778 0.001350 9 H -0.000972 -0.000056 10 H 0.000255 -0.000116 11 C 0.000838 0.000058 12 H -0.000006 0.000054 13 H 0.000094 0.000039 14 H 0.000105 -0.000006 15 O 0.000046 -0.001701 16 O 0.003629 0.001273 17 H -0.001000 0.000004 18 H -0.003391 -0.002459 19 O 0.051509 0.000274 20 O 0.000274 0.006337 Mulliken charges and spin densities: 1 2 1 C -1.017366 -0.039493 2 H 0.270753 0.017194 3 H 0.289033 -0.002680 4 H 0.288442 0.040540 5 C 0.608025 0.758509 6 H 0.139434 0.001425 7 C 0.878080 -0.035917 8 C -0.535651 0.036316 9 H 0.186365 -0.005872 10 H 0.255845 0.002514 11 C -0.967495 0.007699 12 H 0.234753 0.001521 13 H 0.236042 0.002250 14 H 0.320383 0.000850 15 O -0.583784 0.043960 16 O -0.426472 0.159367 17 H 0.313061 -0.001169 18 H 0.295501 -0.014144 19 O -0.522437 0.028805 20 O -0.262512 -0.001676 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.169139 0.015561 5 C 0.608025 0.758509 7 C 1.173582 -0.050060 8 C -0.093441 0.032958 11 C -0.176317 0.012320 15 O -0.583784 0.043960 16 O -0.113411 0.158199 19 O -0.522437 0.028805 20 O -0.123077 -0.000251 Electronic spatial extent (au): = 1322.1620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4903 Y= 2.0047 Z= 0.3910 Tot= 2.5283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7938 YY= -56.2201 ZZ= -54.6075 XY= -5.5089 XZ= -0.7344 YZ= -7.1366 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7467 YY= -1.6796 ZZ= -0.0670 XY= -5.5089 XZ= -0.7344 YZ= -7.1366 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1546 YYY= 18.7690 ZZZ= 0.0324 XYY= -9.5532 XXY= 15.2453 XXZ= -0.8992 XZZ= -2.2288 YZZ= 4.0739 YYZ= -6.6741 XYZ= 9.4050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -815.9210 YYYY= -453.6363 ZZZZ= -342.0050 XXXY= -21.2722 XXXZ= 11.7350 YYYX= -35.5610 YYYZ= -24.2853 ZZZX= 2.5895 ZZZY= -1.3324 XXYY= -215.3091 XXZZ= -201.5395 YYZZ= -134.4369 XXYZ= -16.0072 YYXZ= 11.2887 ZZXY= -6.8723 N-N= 5.048242329049D+02 E-N=-2.176672946892D+03 KE= 4.947195030079D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01036 -11.64293 -4.15449 -3.88366 2 H(1) 0.00752 33.63273 12.00100 11.21867 3 H(1) 0.00207 9.27171 3.30838 3.09271 4 H(1) 0.02381 106.42946 37.97668 35.50105 5 C(13) 0.04353 48.93533 17.46134 16.32307 6 H(1) 0.00001 0.04097 0.01462 0.01366 7 C(13) -0.02286 -25.69969 -9.17029 -8.57250 8 C(13) 0.01936 21.76196 7.76521 7.25901 9 H(1) -0.00047 -2.07910 -0.74188 -0.69351 10 H(1) 0.00141 6.30860 2.25107 2.10432 11 C(13) 0.00487 5.47449 1.95343 1.82609 12 H(1) 0.00003 0.15455 0.05515 0.05155 13 H(1) -0.00003 -0.11916 -0.04252 -0.03975 14 H(1) 0.00016 0.69822 0.24914 0.23290 15 O(17) 0.18093 -109.67872 -39.13609 -36.58488 16 O(17) 0.09647 -58.48188 -20.86779 -19.50746 17 H(1) -0.00106 -4.73211 -1.68853 -1.57846 18 H(1) 0.00025 1.11885 0.39923 0.37321 19 O(17) 0.03416 -20.70788 -7.38909 -6.90741 20 O(17) 0.00550 -3.33685 -1.19067 -1.11305 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.011104 -0.009965 0.021069 2 Atom -0.007446 -0.000167 0.007613 3 Atom -0.004680 -0.007380 0.012060 4 Atom -0.002790 -0.007325 0.010115 5 Atom 0.397930 0.044810 -0.442740 6 Atom -0.001189 0.003656 -0.002467 7 Atom -0.008644 0.017411 -0.008767 8 Atom 0.028673 -0.009420 -0.019254 9 Atom 0.003900 -0.001787 -0.002113 10 Atom 0.000975 0.002194 -0.003168 11 Atom 0.006750 -0.003875 -0.002875 12 Atom 0.002430 -0.003069 0.000639 13 Atom 0.003826 -0.001747 -0.002079 14 Atom 0.010544 -0.004165 -0.006379 15 Atom -0.328529 -0.309507 0.638036 16 Atom 0.520650 -0.374393 -0.146257 17 Atom 0.002828 0.001891 -0.004719 18 Atom -0.005478 0.001594 0.003885 19 Atom -0.070693 0.154877 -0.084185 20 Atom -0.005057 0.010032 -0.004974 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006284 -0.010145 0.006408 2 Atom 0.002050 -0.002201 -0.012319 3 Atom 0.000258 0.008384 0.002938 4 Atom -0.003013 -0.005636 0.001760 5 Atom -0.684977 -0.195265 0.143416 6 Atom -0.002219 0.001472 -0.001646 7 Atom 0.009352 0.000401 -0.000063 8 Atom 0.020566 0.005765 0.002113 9 Atom 0.006342 0.003779 0.002099 10 Atom 0.003814 -0.001010 -0.002704 11 Atom 0.003385 -0.006064 -0.003129 12 Atom 0.000776 -0.004331 -0.000297 13 Atom 0.000536 -0.001108 -0.000198 14 Atom -0.003206 -0.004086 0.000282 15 Atom 0.198358 -0.427868 -0.019472 16 Atom -0.146328 0.496339 -0.006950 17 Atom -0.018773 0.008882 0.019475 18 Atom 0.003559 -0.003871 -0.012545 19 Atom 0.003441 -0.003388 0.029958 20 Atom -0.003129 0.003381 -0.000813 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0172 -2.309 -0.824 -0.770 0.7974 0.5930 0.1121 1 C(13) Bbb -0.0086 -1.150 -0.410 -0.383 -0.5274 0.7750 -0.3481 Bcc 0.0258 3.458 1.234 1.154 -0.2933 0.2185 0.9307 Baa -0.0093 -4.951 -1.767 -1.651 -0.2303 0.8003 0.5537 2 H(1) Bbb -0.0077 -4.123 -1.471 -1.375 0.9655 0.1170 0.2325 Bcc 0.0170 9.074 3.238 3.027 -0.1213 -0.5881 0.7996 Baa -0.0088 -4.720 -1.684 -1.574 0.7005 0.6120 -0.3670 3 H(1) Bbb -0.0070 -3.751 -1.339 -1.251 -0.6064 0.7816 0.1460 Bcc 0.0159 8.471 3.023 2.826 0.3762 0.1202 0.9187 Baa -0.0089 -4.743 -1.692 -1.582 0.4892 0.8698 0.0645 4 H(1) Bbb -0.0037 -1.981 -0.707 -0.661 0.7925 -0.4742 0.3834 Bcc 0.0126 6.724 2.399 2.243 -0.3640 0.1364 0.9213 Baa -0.4913 -65.933 -23.527 -21.993 0.5496 0.5293 0.6463 5 C(13) Bbb -0.4789 -64.265 -22.931 -21.436 -0.3004 -0.5967 0.7441 Bcc 0.9702 130.198 46.458 43.429 0.7795 -0.6032 -0.1689 Baa -0.0034 -1.835 -0.655 -0.612 -0.5237 0.0338 0.8513 6 H(1) Bbb -0.0017 -0.882 -0.315 -0.294 0.7644 0.4597 0.4520 Bcc 0.0051 2.716 0.969 0.906 -0.3760 0.8874 -0.2665 Baa -0.0117 -1.571 -0.561 -0.524 0.9433 -0.3033 -0.1351 7 C(13) Bbb -0.0087 -1.169 -0.417 -0.390 0.1279 -0.0434 0.9908 Bcc 0.0204 2.740 0.978 0.914 0.3063 0.9519 0.0022 Baa -0.0200 -2.683 -0.957 -0.895 -0.1851 0.1664 0.9685 8 C(13) Bbb -0.0183 -2.458 -0.877 -0.820 -0.3673 0.9024 -0.2252 Bcc 0.0383 5.141 1.834 1.715 0.9115 0.3974 0.1059 Baa -0.0059 -3.163 -1.129 -1.055 -0.5698 0.8134 0.1169 9 H(1) Bbb -0.0037 -1.957 -0.698 -0.653 -0.2223 -0.2895 0.9310 Bcc 0.0096 5.120 1.827 1.708 0.7911 0.5046 0.3458 Baa -0.0044 -2.337 -0.834 -0.779 -0.1563 0.4519 0.8783 10 H(1) Bbb -0.0019 -0.992 -0.354 -0.331 0.7862 -0.4814 0.3876 Bcc 0.0062 3.329 1.188 1.110 0.5979 0.7510 -0.2801 Baa -0.0068 -0.916 -0.327 -0.306 0.1985 0.5968 0.7775 11 C(13) Bbb -0.0042 -0.560 -0.200 -0.187 -0.4834 0.7497 -0.4520 Bcc 0.0110 1.476 0.527 0.492 0.8526 0.2861 -0.4373 Baa -0.0033 -1.761 -0.628 -0.587 -0.3918 0.8436 -0.3672 12 H(1) Bbb -0.0027 -1.454 -0.519 -0.485 0.4973 0.5300 0.6869 Bcc 0.0060 3.215 1.147 1.072 0.7741 0.0865 -0.6272 Baa -0.0023 -1.227 -0.438 -0.409 0.1581 0.1942 0.9681 13 H(1) Bbb -0.0018 -0.951 -0.339 -0.317 -0.1279 0.9762 -0.1750 Bcc 0.0041 2.178 0.777 0.726 0.9791 0.0961 -0.1792 Baa -0.0074 -3.941 -1.406 -1.315 0.2466 0.1617 0.9555 14 H(1) Bbb -0.0047 -2.517 -0.898 -0.840 0.1491 0.9679 -0.2023 Bcc 0.0121 6.458 2.304 2.154 0.9576 -0.1924 -0.2146 Baa -0.6019 43.553 15.541 14.528 0.8052 -0.5283 0.2695 15 O(17) Bbb -0.2055 14.869 5.306 4.960 0.4685 0.8452 0.2571 Bcc 0.8074 -58.423 -20.847 -19.488 -0.3637 -0.0808 0.9280 Baa -0.4633 33.521 11.961 11.182 -0.4196 -0.6407 0.6430 16 O(17) Bbb -0.3369 24.374 8.697 8.130 -0.2239 0.7596 0.6107 Bcc 0.8001 -57.896 -20.659 -19.312 0.8796 -0.1123 0.4622 Baa -0.0319 -17.024 -6.075 -5.679 0.4923 0.6234 -0.6074 17 H(1) Bbb 0.0080 4.244 1.514 1.416 0.6887 0.1478 0.7098 Bcc 0.0240 12.780 4.560 4.263 -0.5324 0.7678 0.3566 Baa -0.0099 -5.260 -1.877 -1.755 -0.0057 0.7394 0.6733 18 H(1) Bbb -0.0067 -3.591 -1.281 -1.198 0.9727 -0.1519 0.1751 Bcc 0.0166 8.851 3.158 2.953 -0.2318 -0.6560 0.7183 Baa -0.0887 6.417 2.290 2.140 0.2063 -0.1223 0.9708 19 O(17) Bbb -0.0699 5.060 1.806 1.688 0.9784 0.0125 -0.2063 Bcc 0.1586 -11.477 -4.095 -3.828 0.0131 0.9924 0.1223 Baa -0.0086 0.619 0.221 0.206 0.7343 0.0942 -0.6722 20 O(17) Bbb -0.0022 0.162 0.058 0.054 0.6447 0.2130 0.7342 Bcc 0.0108 -0.781 -0.279 -0.261 -0.2124 0.9725 -0.0956 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064776 -0.000467246 -0.000493208 2 1 -0.000647472 -0.003731177 -0.001391179 3 1 0.002814423 0.001036030 -0.002255491 4 1 -0.003002307 0.001709428 -0.002547031 5 6 0.002993409 0.000431345 -0.002275428 6 1 -0.001556628 0.008980306 0.007789121 7 6 0.000706491 -0.004771436 0.003506790 8 6 0.001027496 0.001108950 -0.000916548 9 1 0.001011608 0.000487141 -0.003439798 10 1 0.001344626 0.003636767 0.001390446 11 6 0.000518390 -0.000768175 0.000407969 12 1 -0.000127623 -0.000513641 0.004063245 13 1 0.004227887 0.000484304 -0.000504904 14 1 -0.000281055 -0.003549772 -0.001055977 15 8 -0.006220212 -0.001992644 0.006103065 16 8 0.004363240 -0.010627776 0.004620444 17 1 -0.004161405 0.008929127 -0.005597919 18 1 -0.000332704 0.000454696 0.002806335 19 8 0.013479719 0.007170926 -0.004954661 20 8 -0.016222661 -0.008007154 -0.005255272 ------------------------------------------------------------------- Cartesian Forces: Max 0.016222661 RMS 0.004669826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017958832 RMS 0.003636965 Search for a local minimum. Step number 1 out of a maximum of 97 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 0.00253 0.00319 0.00485 0.00775 Eigenvalues --- 0.00800 0.00911 0.01071 0.02497 0.03488 Eigenvalues --- 0.04623 0.04785 0.05411 0.05545 0.05610 Eigenvalues --- 0.07210 0.07286 0.08161 0.08259 0.12156 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17424 0.19776 Eigenvalues --- 0.21906 0.24600 0.24804 0.25000 0.25000 Eigenvalues --- 0.28628 0.29077 0.32452 0.32648 0.33416 Eigenvalues --- 0.34011 0.34055 0.34103 0.34143 0.34156 Eigenvalues --- 0.34169 0.34224 0.34269 0.36814 0.37089 Eigenvalues --- 0.50905 0.52398 0.573971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.43120515D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06169473 RMS(Int)= 0.00312163 Iteration 2 RMS(Cart)= 0.00285556 RMS(Int)= 0.00001584 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00001579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001579 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06954 -0.00400 0.00000 -0.01156 -0.01156 2.05798 R2 2.06878 -0.00368 0.00000 -0.01063 -0.01063 2.05815 R3 2.08327 -0.00419 0.00000 -0.01242 -0.01242 2.07085 R4 2.82974 -0.00684 0.00000 -0.02073 -0.02073 2.80901 R5 2.83324 -0.00701 0.00000 -0.02138 -0.02138 2.81186 R6 2.53062 -0.00847 0.00000 -0.01466 -0.01466 2.51596 R7 1.84221 -0.01197 0.00000 -0.02270 -0.02270 1.81950 R8 2.90785 -0.00769 0.00000 -0.02654 -0.02654 2.88132 R9 2.07090 -0.00280 0.00000 -0.00813 -0.00813 2.06277 R10 2.75712 -0.00943 0.00000 -0.02519 -0.02519 2.73193 R11 2.07156 -0.00359 0.00000 -0.01041 -0.01041 2.06115 R12 2.07312 -0.00411 0.00000 -0.01196 -0.01196 2.06115 R13 2.89843 -0.00672 0.00000 -0.02285 -0.02285 2.87558 R14 2.07237 -0.00405 0.00000 -0.01179 -0.01179 2.06058 R15 2.07046 -0.00428 0.00000 -0.01240 -0.01240 2.05806 R16 2.07068 -0.00363 0.00000 -0.01054 -0.01054 2.06014 R17 2.82137 0.00150 0.00000 0.00000 0.00000 2.82137 R18 1.85663 -0.01127 0.00000 -0.02199 -0.02199 1.83464 R19 2.76127 -0.01796 0.00000 -0.04833 -0.04833 2.71294 A1 1.89880 0.00058 0.00000 0.00356 0.00355 1.90235 A2 1.87920 0.00084 0.00000 0.00586 0.00585 1.88506 A3 1.92908 -0.00034 0.00000 -0.00169 -0.00170 1.92738 A4 1.86958 0.00083 0.00000 0.00438 0.00436 1.87394 A5 1.94371 -0.00077 0.00000 -0.00508 -0.00509 1.93862 A6 1.94110 -0.00103 0.00000 -0.00631 -0.00633 1.93477 A7 2.15442 -0.00183 0.00000 -0.00721 -0.00721 2.14721 A8 2.02417 0.00100 0.00000 0.00403 0.00403 2.02820 A9 2.08834 0.00082 0.00000 0.00335 0.00335 2.09169 A10 2.00355 -0.00199 0.00000 -0.01308 -0.01309 1.99046 A11 1.90219 0.00015 0.00000 -0.00233 -0.00233 1.89986 A12 1.94191 0.00042 0.00000 0.00044 0.00043 1.94233 A13 1.91512 0.00081 0.00000 0.00547 0.00542 1.92054 A14 1.79838 0.00062 0.00000 0.00222 0.00219 1.80057 A15 1.89881 0.00009 0.00000 0.00871 0.00869 1.90749 A16 1.91069 0.00050 0.00000 -0.00247 -0.00252 1.90817 A17 1.87919 0.00064 0.00000 0.00389 0.00392 1.88312 A18 1.96213 -0.00232 0.00000 -0.01231 -0.01233 1.94980 A19 1.86233 -0.00018 0.00000 0.00531 0.00530 1.86763 A20 1.92667 0.00057 0.00000 -0.00072 -0.00080 1.92587 A21 1.91958 0.00091 0.00000 0.00733 0.00734 1.92691 A22 1.94354 -0.00062 0.00000 -0.00409 -0.00410 1.93944 A23 1.92408 0.00009 0.00000 0.00161 0.00161 1.92568 A24 1.94806 -0.00095 0.00000 -0.00659 -0.00660 1.94146 A25 1.88213 0.00044 0.00000 0.00416 0.00417 1.88629 A26 1.87932 0.00062 0.00000 0.00188 0.00185 1.88118 A27 1.88422 0.00050 0.00000 0.00360 0.00360 1.88782 A28 1.99159 -0.00484 0.00000 -0.01909 -0.01909 1.97250 A29 1.78079 -0.00189 0.00000 -0.01156 -0.01156 1.76922 A30 1.89739 -0.00210 0.00000 -0.00828 -0.00828 1.88911 A31 1.75339 -0.00082 0.00000 -0.00501 -0.00501 1.74838 D1 -2.76038 0.00010 0.00000 0.00295 0.00295 -2.75743 D2 0.57507 0.00004 0.00000 0.00151 0.00151 0.57659 D3 -0.64756 0.00010 0.00000 0.00289 0.00288 -0.64468 D4 2.68789 0.00004 0.00000 0.00145 0.00145 2.68934 D5 1.43641 -0.00006 0.00000 0.00083 0.00083 1.43724 D6 -1.51132 -0.00012 0.00000 -0.00062 -0.00061 -1.51193 D7 1.09911 0.00011 0.00000 0.01126 0.01125 1.11036 D8 -3.02829 -0.00013 0.00000 0.00723 0.00725 -3.02104 D9 -0.93449 0.00034 0.00000 0.01679 0.01678 -0.91771 D10 -2.24311 0.00017 0.00000 0.01276 0.01275 -2.23036 D11 -0.08733 -0.00007 0.00000 0.00873 0.00875 -0.07858 D12 2.00647 0.00041 0.00000 0.01829 0.01828 2.02476 D13 2.18394 0.00039 0.00000 0.01826 0.01827 2.20220 D14 -0.77159 0.00065 0.00000 0.01813 0.01813 -0.75346 D15 -1.00644 0.00000 0.00000 -0.01958 -0.01961 -1.02605 D16 -3.02462 -0.00039 0.00000 -0.02669 -0.02670 -3.05132 D17 1.14156 -0.00051 0.00000 -0.03079 -0.03079 1.11077 D18 3.12787 0.00062 0.00000 -0.01126 -0.01126 3.11661 D19 1.10968 0.00022 0.00000 -0.01836 -0.01835 1.09134 D20 -1.00732 0.00011 0.00000 -0.02247 -0.02244 -1.02976 D21 1.10774 -0.00016 0.00000 -0.02472 -0.02474 1.08300 D22 -0.91044 -0.00055 0.00000 -0.03183 -0.03183 -0.94227 D23 -3.02744 -0.00067 0.00000 -0.03593 -0.03592 -3.06336 D24 -1.01549 -0.00050 0.00000 0.01504 0.01502 -1.00047 D25 3.11208 0.00128 0.00000 0.02911 0.02912 3.14120 D26 1.08031 0.00000 0.00000 0.01805 0.01805 1.09836 D27 1.02935 0.00001 0.00000 0.00354 0.00353 1.03289 D28 3.11770 0.00022 0.00000 0.00717 0.00716 3.12486 D29 -1.07158 0.00029 0.00000 0.00847 0.00845 -1.06313 D30 -3.11482 -0.00057 0.00000 -0.00884 -0.00883 -3.12364 D31 -1.02647 -0.00036 0.00000 -0.00521 -0.00520 -1.03167 D32 1.06744 -0.00029 0.00000 -0.00391 -0.00391 1.06353 D33 -1.06439 0.00010 0.00000 0.00169 0.00171 -1.06269 D34 1.02395 0.00032 0.00000 0.00532 0.00533 1.02928 D35 3.11786 0.00039 0.00000 0.00662 0.00662 3.12448 D36 -0.63633 0.00101 0.00000 0.17674 0.17674 -0.45959 D37 -1.95245 0.00076 0.00000 0.09212 0.09212 -1.86032 Item Value Threshold Converged? Maximum Force 0.017959 0.000450 NO RMS Force 0.003654 0.000300 NO Maximum Displacement 0.339143 0.001800 NO RMS Displacement 0.061796 0.001200 NO Predicted change in Energy=-1.814936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218880 0.931088 1.855871 2 1 0 0.328299 1.987725 2.095753 3 1 0 -0.692871 0.555187 2.318041 4 1 0 1.060147 0.392530 2.306542 5 6 0 0.192169 0.733465 0.382844 6 1 0 1.666765 -2.305175 -0.573560 7 6 0 -0.403786 -0.466913 -0.263682 8 6 0 -1.903884 -0.615558 -0.034763 9 1 0 -2.101729 -0.672818 1.036330 10 1 0 -2.216453 -1.566394 -0.468205 11 6 0 -2.684816 0.533071 -0.656333 12 1 0 -2.510217 0.590715 -1.731132 13 1 0 -3.753003 0.395821 -0.494381 14 1 0 -2.395048 1.489259 -0.220176 15 8 0 0.930077 1.576096 -0.336917 16 8 0 1.880317 0.881638 -1.255517 17 1 0 2.013055 0.038895 -0.792146 18 1 0 -0.190156 -0.433961 -1.333639 19 8 0 0.136804 -1.686247 0.293960 20 8 0 1.563195 -1.659926 0.133538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089035 0.000000 3 H 1.089126 1.773236 0.000000 4 H 1.095846 1.767676 1.760586 0.000000 5 C 1.486464 2.127382 2.135431 2.137811 0.000000 6 H 4.297895 5.229312 4.702224 3.992566 3.510338 7 C 2.614311 3.482546 2.791693 3.080226 1.487974 8 C 3.236161 4.037179 2.893593 3.909403 2.527390 9 H 2.937582 3.755781 2.266199 3.570135 2.768870 10 H 4.191610 5.067682 3.819106 4.719397 3.437309 11 C 3.860186 4.332303 3.579836 4.777355 3.065467 12 H 4.520002 4.965265 4.438447 5.393477 3.433973 13 H 4.646080 5.089202 4.159269 5.568806 4.055603 14 H 3.384398 3.609517 3.195691 4.418766 2.761983 15 O 2.393774 2.539578 3.274908 2.899246 1.331387 16 O 3.527542 3.855282 4.415675 3.687841 2.357123 17 H 3.320703 3.869923 4.154740 3.261129 2.275666 18 H 3.493372 4.230140 3.816531 3.936657 2.110775 19 O 3.049056 4.096485 3.131978 3.037163 2.421976 20 O 3.389243 4.322107 3.842995 3.031102 2.769510 6 7 8 9 10 6 H 0.000000 7 C 2.786111 0.000000 8 C 3.986808 1.524728 0.000000 9 H 4.411108 2.148357 1.090716 0.000000 10 H 3.954273 2.129894 1.090715 1.753644 0.000000 11 C 5.196031 2.521357 1.521694 2.158533 2.159284 12 H 5.212804 2.776516 2.168042 3.069564 2.516823 13 H 6.056033 3.466236 2.157169 2.492343 2.492381 14 H 5.569644 2.791707 2.169303 2.517821 3.070901 15 O 3.957648 2.440991 3.595272 4.016873 4.448947 16 O 3.265953 2.831864 4.248767 4.850318 4.836966 17 H 2.379572 2.525121 4.042815 4.558652 4.535485 18 H 2.743596 1.091573 2.157990 3.054164 2.477349 19 O 1.864523 1.445675 2.327840 2.566939 2.476505 20 O 0.962840 2.334540 3.624868 3.901420 3.828391 11 12 13 14 15 11 C 0.000000 12 H 1.090414 0.000000 13 H 1.089078 1.764102 0.000000 14 H 1.090181 1.761714 1.764890 0.000000 15 O 3.775894 3.840629 4.832089 3.328306 0.000000 16 O 4.617463 4.425793 5.705230 4.440708 1.493002 17 H 4.725743 4.652547 5.784764 4.675691 1.934700 18 H 2.759932 2.567225 3.753235 3.130515 2.507729 19 O 3.713484 4.036369 4.481862 4.093708 3.416163 20 O 4.845485 5.013488 5.734313 5.070520 3.330767 16 17 18 19 20 16 O 0.000000 17 H 0.970849 0.000000 18 H 2.454335 2.317530 0.000000 19 O 3.469114 2.770571 2.079472 0.000000 20 O 2.913689 1.986267 2.594193 1.435625 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211332 -0.869840 1.879046 2 1 0 -0.310589 -1.918817 2.154348 3 1 0 0.697198 -0.470092 2.327343 4 1 0 -1.057285 -0.324400 2.312332 5 6 0 -0.187647 -0.721497 0.400192 6 1 0 -1.691593 2.269355 -0.655945 7 6 0 0.396449 0.462068 -0.286882 8 6 0 1.895258 0.632405 -0.064733 9 1 0 2.093398 0.727418 1.003618 10 1 0 2.198502 1.571063 -0.530163 11 6 0 2.686499 -0.529035 -0.648297 12 1 0 2.511605 -0.624338 -1.720365 13 1 0 3.753472 -0.376394 -0.492218 14 1 0 2.406108 -1.472737 -0.180000 15 8 0 -0.918141 -1.594697 -0.290092 16 8 0 -1.875614 -0.940406 -1.230413 17 1 0 -2.015930 -0.083880 -0.795418 18 1 0 0.182295 0.391238 -1.354896 19 8 0 -0.155179 1.694285 0.230153 20 8 0 -1.581384 1.649190 0.072278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7736800 1.3088369 1.0695031 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 510.5599139786 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 = 510.5477804438 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.96D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-14-f035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.013514 -0.001413 -0.006000 Ang= 1.70 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7626 S= 0.5063 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) = -497.843245235 A.U. after 15 cycles NFock= 15 Conv=0.91D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7631 S= 0.5065 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7631, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306217 -0.000169546 0.000405395 2 1 -0.000058160 -0.000108251 0.000211384 3 1 0.000093717 0.000142745 0.000182182 4 1 0.000011344 0.000071256 0.000030983 5 6 0.002117995 0.003685176 -0.000623870 6 1 0.002271403 -0.000925139 0.000601790 7 6 -0.002241922 -0.003620082 0.003470719 8 6 -0.000569780 0.000950278 -0.000973286 9 1 0.000161357 -0.000391877 -0.000046033 10 1 -0.000312365 -0.000002439 0.000122883 11 6 -0.001007828 -0.000210144 0.000029170 12 1 -0.000072939 0.000205484 -0.000052560 13 1 -0.000045141 0.000371007 -0.000248957 14 1 -0.000044985 -0.000002150 -0.000059833 15 8 -0.004194610 -0.000728123 0.002519045 16 8 0.002936785 -0.000953065 -0.003240272 17 1 0.002620160 0.000700613 0.001370170 18 1 -0.000754233 -0.000365460 -0.000718393 19 8 0.004875701 0.003475496 -0.000901277 20 8 -0.005480282 -0.002125780 -0.002079239 ------------------------------------------------------------------- Cartesian Forces: Max 0.005480282 RMS 0.001778142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007469312 RMS 0.001730343 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.77D-04 DEPred=-1.81D-03 R= 5.38D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2228D-01 Trust test= 5.38D-01 RLast= 2.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00319 0.00327 0.00564 0.00791 Eigenvalues --- 0.00800 0.00980 0.01077 0.02693 0.03581 Eigenvalues --- 0.04681 0.04826 0.05466 0.05550 0.05742 Eigenvalues --- 0.07263 0.07333 0.08090 0.08138 0.12061 Eigenvalues --- 0.15468 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16289 0.17211 0.18926 Eigenvalues --- 0.21830 0.22795 0.24684 0.24991 0.25200 Eigenvalues --- 0.28846 0.29782 0.30915 0.32817 0.33495 Eigenvalues --- 0.34020 0.34039 0.34078 0.34120 0.34161 Eigenvalues --- 0.34202 0.34254 0.34440 0.35487 0.37147 Eigenvalues --- 0.50151 0.51958 0.569881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.99141241D-03 EMin= 2.46360286D-03 Quartic linear search produced a step of -0.30327. Iteration 1 RMS(Cart)= 0.10220737 RMS(Int)= 0.03388712 Iteration 2 RMS(Cart)= 0.03973092 RMS(Int)= 0.01166504 Iteration 3 RMS(Cart)= 0.01903599 RMS(Int)= 0.00102509 Iteration 4 RMS(Cart)= 0.00099844 RMS(Int)= 0.00008953 Iteration 5 RMS(Cart)= 0.00000211 RMS(Int)= 0.00008952 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008952 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05798 -0.00006 0.00351 -0.01932 -0.01581 2.04216 R2 2.05815 -0.00005 0.00322 -0.01775 -0.01452 2.04363 R3 2.07085 -0.00001 0.00377 -0.02063 -0.01686 2.05398 R4 2.80901 0.00081 0.00629 -0.03253 -0.02625 2.78276 R5 2.81186 0.00379 0.00648 -0.02676 -0.02028 2.79158 R6 2.51596 -0.00022 0.00445 -0.02467 -0.02023 2.49573 R7 1.81950 0.00042 0.00688 -0.03715 -0.03026 1.78924 R8 2.88132 0.00158 0.00805 -0.03987 -0.03182 2.84950 R9 2.06277 0.00055 0.00246 -0.01229 -0.00983 2.05295 R10 2.73193 -0.00065 0.00764 -0.04313 -0.03549 2.69644 R11 2.06115 -0.00005 0.00316 -0.01739 -0.01423 2.04692 R12 2.06115 0.00004 0.00363 -0.01975 -0.01612 2.04503 R13 2.87558 0.00101 0.00693 -0.03528 -0.02835 2.84724 R14 2.06058 0.00005 0.00357 -0.01944 -0.01587 2.04472 R15 2.05806 -0.00004 0.00376 -0.02066 -0.01690 2.04116 R16 2.06014 -0.00004 0.00320 -0.01756 -0.01437 2.04578 R17 2.82137 0.00480 0.00000 0.00000 0.00000 2.82137 R18 1.83464 0.00040 0.00667 -0.03597 -0.02930 1.80534 R19 2.71294 -0.00308 0.01466 -0.08645 -0.07180 2.64114 A1 1.90235 -0.00028 -0.00108 0.00459 0.00350 1.90585 A2 1.88506 -0.00015 -0.00178 0.00877 0.00699 1.89205 A3 1.92738 0.00025 0.00051 -0.00174 -0.00123 1.92615 A4 1.87394 -0.00010 -0.00132 0.00684 0.00550 1.87944 A5 1.93862 0.00028 0.00154 -0.00702 -0.00549 1.93313 A6 1.93477 -0.00003 0.00192 -0.01059 -0.00868 1.92609 A7 2.14721 -0.00149 0.00219 -0.01409 -0.01226 2.13495 A8 2.02820 -0.00149 -0.00122 0.00471 0.00314 2.03134 A9 2.09169 0.00313 -0.00101 0.01748 0.01617 2.10786 A10 1.99046 -0.00168 0.00397 -0.02633 -0.02242 1.96805 A11 1.89986 0.00106 0.00071 0.00054 0.00106 1.90093 A12 1.94233 0.00105 -0.00013 0.00987 0.00980 1.95213 A13 1.92054 -0.00072 -0.00164 -0.00122 -0.00297 1.91756 A14 1.80057 0.00110 -0.00066 0.00977 0.00919 1.80976 A15 1.90749 -0.00087 -0.00263 0.00891 0.00626 1.91375 A16 1.90817 -0.00047 0.00076 -0.00552 -0.00479 1.90338 A17 1.88312 -0.00007 -0.00119 0.00696 0.00580 1.88891 A18 1.94980 0.00095 0.00374 -0.01631 -0.01259 1.93721 A19 1.86763 0.00001 -0.00161 0.00586 0.00425 1.87189 A20 1.92587 -0.00004 0.00024 -0.00023 -0.00006 1.92581 A21 1.92691 -0.00042 -0.00223 0.01024 0.00803 1.93494 A22 1.93944 0.00018 0.00124 -0.00603 -0.00480 1.93464 A23 1.92568 0.00061 -0.00049 0.00570 0.00523 1.93091 A24 1.94146 -0.00008 0.00200 -0.01145 -0.00947 1.93199 A25 1.88629 -0.00034 -0.00126 0.00569 0.00443 1.89072 A26 1.88118 -0.00015 -0.00056 0.00184 0.00124 1.88241 A27 1.88782 -0.00026 -0.00109 0.00489 0.00381 1.89163 A28 1.97250 0.00747 0.00579 -0.00947 -0.00368 1.96882 A29 1.76922 0.00078 0.00351 -0.01545 -0.01195 1.75727 A30 1.88911 0.00434 0.00251 -0.00084 0.00167 1.89078 A31 1.74838 0.00388 0.00152 0.00955 0.01107 1.75945 D1 -2.75743 0.00060 -0.00090 0.02889 0.02787 -2.72956 D2 0.57659 -0.00061 -0.00046 -0.02110 -0.02143 0.55516 D3 -0.64468 0.00061 -0.00087 0.02883 0.02782 -0.61686 D4 2.68934 -0.00060 -0.00044 -0.02116 -0.02148 2.66786 D5 1.43724 0.00064 -0.00025 0.02589 0.02552 1.46276 D6 -1.51193 -0.00057 0.00018 -0.02410 -0.02378 -1.53570 D7 1.11036 -0.00008 -0.00341 -0.03217 -0.03567 1.07470 D8 -3.02104 -0.00139 -0.00220 -0.05183 -0.05408 -3.07512 D9 -0.91771 -0.00111 -0.00509 -0.03422 -0.03932 -0.95703 D10 -2.23036 0.00066 -0.00387 0.01805 0.01419 -2.21616 D11 -0.07858 -0.00065 -0.00265 -0.00161 -0.00422 -0.08279 D12 2.02476 -0.00037 -0.00554 0.01600 0.01054 2.03530 D13 2.20220 -0.00429 -0.00554 -0.06954 -0.07480 2.12740 D14 -0.75346 -0.00494 -0.00550 -0.11420 -0.11998 -0.87344 D15 -1.02605 -0.00072 0.00595 -0.03395 -0.02798 -1.05402 D16 -3.05132 -0.00044 0.00810 -0.04178 -0.03364 -3.08496 D17 1.11077 -0.00046 0.00934 -0.04898 -0.03957 1.07120 D18 3.11661 -0.00036 0.00341 -0.01479 -0.01144 3.10517 D19 1.09134 -0.00008 0.00556 -0.02262 -0.01710 1.07424 D20 -1.02976 -0.00010 0.00681 -0.02982 -0.02303 -1.05279 D21 1.08300 0.00038 0.00750 -0.02965 -0.02218 1.06083 D22 -0.94227 0.00066 0.00965 -0.03748 -0.02784 -0.97011 D23 -3.06336 0.00064 0.01089 -0.04468 -0.03377 -3.09714 D24 -1.00047 -0.00231 -0.00456 -0.07282 -0.07737 -1.07784 D25 3.14120 -0.00154 -0.00883 -0.05253 -0.06137 3.07983 D26 1.09836 -0.00089 -0.00547 -0.06007 -0.06554 1.03282 D27 1.03289 -0.00001 -0.00107 0.00244 0.00137 1.03426 D28 3.12486 0.00008 -0.00217 0.00941 0.00723 3.13209 D29 -1.06313 0.00011 -0.00256 0.01185 0.00926 -1.05387 D30 -3.12364 0.00001 0.00268 -0.01591 -0.01323 -3.13687 D31 -1.03167 0.00010 0.00158 -0.00894 -0.00737 -1.03904 D32 1.06353 0.00013 0.00119 -0.00650 -0.00533 1.05819 D33 -1.06269 -0.00027 -0.00052 -0.00249 -0.00299 -1.06567 D34 1.02928 -0.00017 -0.00162 0.00448 0.00287 1.03216 D35 3.12448 -0.00014 -0.00201 0.00692 0.00491 3.12939 D36 -0.45959 -0.00536 -0.05360 -0.44753 -0.50113 -0.96071 D37 -1.86032 -0.00231 -0.02794 -0.07991 -0.10784 -1.96817 Item Value Threshold Converged? Maximum Force 0.007469 0.000450 NO RMS Force 0.001661 0.000300 NO Maximum Displacement 0.734606 0.001800 NO RMS Displacement 0.145740 0.001200 NO Predicted change in Energy=-2.989322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167306 0.934720 1.780370 2 1 0 0.251042 1.991077 1.992355 3 1 0 -0.739601 0.552814 2.228902 4 1 0 1.006279 0.423752 2.245598 5 6 0 0.168436 0.702302 0.326253 6 1 0 1.542718 -2.457907 -0.593213 7 6 0 -0.424018 -0.507125 -0.280812 8 6 0 -1.902573 -0.630456 -0.011744 9 1 0 -2.063972 -0.685673 1.057925 10 1 0 -2.247279 -1.564003 -0.436934 11 6 0 -2.656636 0.535971 -0.595664 12 1 0 -2.504840 0.596021 -1.665297 13 1 0 -3.715705 0.436963 -0.407889 14 1 0 -2.318194 1.467245 -0.159590 15 8 0 0.873695 1.548060 -0.402793 16 8 0 1.929251 0.872214 -1.214019 17 1 0 2.401792 0.399582 -0.531374 18 1 0 -0.244028 -0.487771 -1.351996 19 8 0 0.121434 -1.702374 0.275873 20 8 0 1.492638 -1.726919 0.006478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080667 0.000000 3 H 1.081440 1.762365 0.000000 4 H 1.086922 1.758130 1.750723 0.000000 5 C 1.472575 2.108000 2.113516 2.112689 0.000000 6 H 4.362978 5.305380 4.715693 4.080512 3.566649 7 C 2.583999 3.444417 2.742576 3.048774 1.477241 8 C 3.153704 3.940420 2.788032 3.829930 2.485872 9 H 2.850649 3.660251 2.158470 3.473878 2.728637 10 H 4.121926 4.978117 3.722994 4.661843 3.399157 11 C 3.712033 4.155691 3.413718 4.637057 2.976344 12 H 4.373523 4.787430 4.275829 5.258586 3.335261 13 H 4.484865 4.889941 3.977849 5.416484 3.961807 14 H 3.197615 3.392085 3.005500 4.233901 2.646603 15 O 2.375157 2.514099 3.243309 2.880212 1.320684 16 O 3.474871 3.788018 4.367894 3.608593 2.345587 17 H 3.259366 3.678015 4.184609 3.107992 2.411440 18 H 3.464735 4.192191 3.761813 3.916225 2.098313 19 O 3.036425 4.074885 3.105088 3.030376 2.405662 20 O 3.462300 4.394174 3.888347 3.142545 2.785118 6 7 8 9 10 6 H 0.000000 7 C 2.787687 0.000000 8 C 3.943059 1.507890 0.000000 9 H 4.344570 2.124511 1.083186 0.000000 10 H 3.897123 2.113207 1.082182 1.743465 0.000000 11 C 5.157314 2.484304 1.506693 2.139631 2.145381 12 H 5.182525 2.731950 2.145043 3.041881 2.498183 13 H 6.005467 3.426756 2.140972 2.477326 2.482133 14 H 5.522815 2.738747 2.143583 2.486368 3.044735 15 O 4.065910 2.433665 3.550565 3.969023 4.407559 16 O 3.409474 2.882937 4.287932 4.851245 4.897184 17 H 2.984472 2.978272 4.456294 4.862787 5.047618 18 H 2.765800 1.086373 2.137149 3.026397 2.451250 19 O 1.829260 1.426897 2.308318 2.534026 2.477506 20 O 0.946827 2.289979 3.567916 3.852170 3.769633 11 12 13 14 15 11 C 0.000000 12 H 1.082018 0.000000 13 H 1.080133 1.752874 0.000000 14 H 1.082578 1.749577 1.753901 0.000000 15 O 3.677602 3.730253 4.721986 3.202160 0.000000 16 O 4.639589 4.465546 5.718812 4.416635 1.493002 17 H 5.060675 5.039783 6.118857 4.853493 1.915886 18 H 2.727776 2.526664 3.714702 3.089673 2.508963 19 O 3.672524 3.993504 4.446113 4.023418 3.404674 20 O 4.764422 4.916372 5.655168 4.975209 3.357988 16 17 18 19 20 16 O 0.000000 17 H 0.955344 0.000000 18 H 2.567438 2.908811 0.000000 19 O 3.480874 3.204668 2.063681 0.000000 20 O 2.904434 2.374416 2.529219 1.397633 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102707 -0.936512 1.807892 2 1 0 -0.173954 -1.991290 2.031962 3 1 0 0.821602 -0.548438 2.213557 4 1 0 -0.922303 -0.423955 2.304831 5 6 0 -0.167522 -0.716212 0.353332 6 1 0 -1.589991 2.432511 -0.531605 7 6 0 0.394384 0.489714 -0.288732 8 6 0 1.882821 0.619271 -0.085007 9 1 0 2.090225 0.683827 0.976176 10 1 0 2.205933 1.550173 -0.532375 11 6 0 2.614451 -0.549937 -0.691467 12 1 0 2.416658 -0.619300 -1.752990 13 1 0 3.680351 -0.446511 -0.550579 14 1 0 2.298061 -1.478459 -0.233516 15 8 0 -0.901104 -1.569911 -0.337508 16 8 0 -1.992864 -0.903694 -1.107748 17 1 0 -2.436840 -0.426672 -0.409167 18 1 0 0.168233 0.460956 -1.350916 19 8 0 -0.130098 1.688079 0.281244 20 8 0 -1.511752 1.706679 0.071327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8023393 1.3457336 1.0673606 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.0238395483 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.0116785277 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-14-f035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 -0.010083 -0.017917 0.006181 Ang= -2.46 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7630 S= 0.5065 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) = -497.840397987 A.U. after 17 cycles NFock= 17 Conv=0.65D-08 -V/T= 2.0049 = 0.0000 = 0.0000 = 0.5000 = 0.7619 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7619, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000818943 0.000287037 0.002043211 2 1 0.000713940 0.005325117 0.002040582 3 1 -0.003265719 -0.001494764 0.003677728 4 1 0.004137680 -0.002499517 0.004141080 5 6 0.003467675 0.003091915 -0.001546102 6 1 0.004048890 -0.010807189 -0.010958377 7 6 -0.000373119 -0.004337698 -0.002588246 8 6 -0.002617641 0.000174611 0.000129880 9 1 -0.001679835 -0.001689553 0.004819600 10 1 -0.002201989 -0.004859114 -0.001842117 11 6 -0.002628340 0.000830935 -0.000096233 12 1 0.000171632 0.001142645 -0.005757598 13 1 -0.006093386 0.000351644 0.000493325 14 1 0.000444278 0.005237266 0.001460426 15 8 -0.004599504 0.008881003 0.000489024 16 8 0.001720350 0.002865010 -0.012804575 17 1 0.005100709 -0.006430855 0.005994095 18 1 0.001809717 -0.000314083 -0.004278041 19 8 -0.012890722 -0.000961033 0.005608567 20 8 0.015554324 0.005206622 0.008973773 ------------------------------------------------------------------- Cartesian Forces: Max 0.015554324 RMS 0.005055202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019715156 RMS 0.005079298 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.85D-03 DEPred=-2.99D-03 R=-9.52D-01 Trust test=-9.52D-01 RLast= 5.74D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75963. Iteration 1 RMS(Cart)= 0.07975410 RMS(Int)= 0.02217364 Iteration 2 RMS(Cart)= 0.03895805 RMS(Int)= 0.00404740 Iteration 3 RMS(Cart)= 0.00384686 RMS(Int)= 0.00001966 Iteration 4 RMS(Cart)= 0.00001873 RMS(Int)= 0.00001651 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001651 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04216 0.00566 0.01201 0.00000 0.01201 2.05418 R2 2.04363 0.00479 0.01103 0.00000 0.01103 2.05466 R3 2.05398 0.00614 0.01281 0.00000 0.01281 2.06680 R4 2.78276 0.01201 0.01994 0.00000 0.01994 2.80270 R5 2.79158 0.01246 0.01541 0.00000 0.01541 2.80699 R6 2.49573 0.00808 0.01536 0.00000 0.01536 2.51109 R7 1.78924 0.01550 0.02299 0.00000 0.02299 1.81223 R8 2.84950 0.01408 0.02417 0.00000 0.02417 2.87367 R9 2.05295 0.00451 0.00747 0.00000 0.00747 2.06041 R10 2.69644 0.00947 0.02696 0.00000 0.02696 2.72340 R11 2.04692 0.00510 0.01081 0.00000 0.01081 2.05773 R12 2.04503 0.00562 0.01225 0.00000 0.01225 2.05728 R13 2.84724 0.01142 0.02153 0.00000 0.02153 2.86877 R14 2.04472 0.00578 0.01205 0.00000 0.01205 2.05677 R15 2.04116 0.00603 0.01284 0.00000 0.01284 2.05400 R16 2.04578 0.00523 0.01091 0.00000 0.01091 2.05669 R17 2.82137 0.01014 0.00000 0.00000 0.00000 2.82137 R18 1.80534 0.00999 0.02226 0.00000 0.02226 1.82760 R19 2.64114 0.01972 0.05454 0.00000 0.05454 2.69568 A1 1.90585 -0.00119 -0.00266 0.00000 -0.00266 1.90319 A2 1.89205 -0.00137 -0.00531 0.00000 -0.00531 1.88674 A3 1.92615 0.00059 0.00093 0.00000 0.00094 1.92709 A4 1.87944 -0.00197 -0.00417 0.00000 -0.00417 1.87527 A5 1.93313 0.00208 0.00417 0.00000 0.00417 1.93730 A6 1.92609 0.00169 0.00659 0.00000 0.00660 1.93269 A7 2.13495 0.00135 0.00931 0.00000 0.00938 2.14433 A8 2.03134 0.00019 -0.00239 0.00000 -0.00232 2.02902 A9 2.10786 -0.00148 -0.01228 0.00000 -0.01223 2.09563 A10 1.96805 0.00374 0.01703 0.00000 0.01704 1.98509 A11 1.90093 -0.00149 -0.00081 0.00000 -0.00078 1.90015 A12 1.95213 -0.00098 -0.00744 0.00000 -0.00745 1.94468 A13 1.91756 -0.00128 0.00226 0.00000 0.00228 1.91984 A14 1.80976 -0.00080 -0.00698 0.00000 -0.00700 1.80277 A15 1.91375 0.00084 -0.00475 0.00000 -0.00475 1.90900 A16 1.90338 -0.00098 0.00364 0.00000 0.00365 1.90703 A17 1.88891 -0.00166 -0.00440 0.00000 -0.00441 1.88450 A18 1.93721 0.00526 0.00957 0.00000 0.00957 1.94678 A19 1.87189 0.00026 -0.00323 0.00000 -0.00323 1.86866 A20 1.92581 -0.00130 0.00005 0.00000 0.00006 1.92588 A21 1.93494 -0.00177 -0.00610 0.00000 -0.00610 1.92884 A22 1.93464 0.00092 0.00365 0.00000 0.00365 1.93829 A23 1.93091 0.00089 -0.00397 0.00000 -0.00397 1.92694 A24 1.93199 0.00173 0.00719 0.00000 0.00719 1.93919 A25 1.89072 -0.00109 -0.00336 0.00000 -0.00336 1.88736 A26 1.88241 -0.00122 -0.00094 0.00000 -0.00093 1.88148 A27 1.89163 -0.00140 -0.00289 0.00000 -0.00289 1.88873 A28 1.96882 0.00479 0.00280 0.00000 0.00280 1.97162 A29 1.75727 0.00259 0.00908 0.00000 0.00908 1.76635 A30 1.89078 0.01176 -0.00127 0.00000 -0.00127 1.88951 A31 1.75945 0.00614 -0.00841 0.00000 -0.00841 1.75104 D1 -2.72956 -0.00001 -0.02117 0.00000 -0.02115 -2.75071 D2 0.55516 -0.00042 0.01628 0.00000 0.01626 0.57141 D3 -0.61686 0.00027 -0.02113 0.00000 -0.02111 -0.63797 D4 2.66786 -0.00014 0.01632 0.00000 0.01630 2.68415 D5 1.46276 0.00023 -0.01939 0.00000 -0.01937 1.44340 D6 -1.53570 -0.00018 0.01806 0.00000 0.01804 -1.51767 D7 1.07470 0.00215 0.02709 0.00000 0.02711 1.10181 D8 -3.07512 0.00196 0.04108 0.00000 0.04109 -3.03403 D9 -0.95703 0.00138 0.02987 0.00000 0.02987 -0.92716 D10 -2.21616 0.00272 -0.01078 0.00000 -0.01078 -2.22695 D11 -0.08279 0.00253 0.00320 0.00000 0.00319 -0.07960 D12 2.03530 0.00195 -0.00801 0.00000 -0.00802 2.02727 D13 2.12740 0.00325 0.05682 0.00000 0.05677 2.18417 D14 -0.87344 0.00261 0.09114 0.00000 0.09119 -0.78225 D15 -1.05402 -0.00099 0.02125 0.00000 0.02125 -1.03278 D16 -3.08496 0.00014 0.02555 0.00000 0.02554 -3.05942 D17 1.07120 0.00013 0.03006 0.00000 0.03005 1.10125 D18 3.10517 -0.00072 0.00869 0.00000 0.00870 3.11387 D19 1.07424 0.00041 0.01299 0.00000 0.01299 1.08723 D20 -1.05279 0.00040 0.01750 0.00000 0.01750 -1.03529 D21 1.06083 -0.00068 0.01685 0.00000 0.01685 1.07768 D22 -0.97011 0.00045 0.02115 0.00000 0.02115 -0.94896 D23 -3.09714 0.00044 0.02566 0.00000 0.02565 -3.07148 D24 -1.07784 0.00299 0.05877 0.00000 0.05877 -1.01907 D25 3.07983 -0.00048 0.04662 0.00000 0.04662 3.12645 D26 1.03282 0.00104 0.04979 0.00000 0.04979 1.08261 D27 1.03426 -0.00033 -0.00104 0.00000 -0.00104 1.03322 D28 3.13209 -0.00050 -0.00549 0.00000 -0.00549 3.12660 D29 -1.05387 -0.00053 -0.00704 0.00000 -0.00703 -1.06090 D30 -3.13687 0.00106 0.01005 0.00000 0.01004 -3.12682 D31 -1.03904 0.00089 0.00560 0.00000 0.00559 -1.03344 D32 1.05819 0.00086 0.00405 0.00000 0.00405 1.06225 D33 -1.06567 -0.00056 0.00227 0.00000 0.00226 -1.06341 D34 1.03216 -0.00073 -0.00218 0.00000 -0.00219 1.02997 D35 3.12939 -0.00076 -0.00373 0.00000 -0.00373 3.12566 D36 -0.96071 0.00217 0.38067 0.00000 0.38067 -0.58004 D37 -1.96817 0.00202 0.08192 0.00000 0.08192 -1.88624 Item Value Threshold Converged? Maximum Force 0.019715 0.000450 NO RMS Force 0.004990 0.000300 NO Maximum Displacement 0.552656 0.001800 NO RMS Displacement 0.110553 0.001200 NO Predicted change in Energy=-7.069936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205705 0.932789 1.837472 2 1 0 0.308063 1.989403 2.071371 3 1 0 -0.704450 0.554374 2.296379 4 1 0 1.047088 0.401264 2.291056 5 6 0 0.185356 0.727683 0.368738 6 1 0 1.638261 -2.339721 -0.583612 7 6 0 -0.408892 -0.475073 -0.268946 8 6 0 -1.903712 -0.619289 -0.029817 9 1 0 -2.092318 -0.676984 1.041078 10 1 0 -2.223263 -1.566030 -0.461972 11 6 0 -2.679764 0.533414 -0.641055 12 1 0 -2.511144 0.592622 -1.714678 13 1 0 -3.745750 0.404171 -0.472588 14 1 0 -2.379020 1.483752 -0.204108 15 8 0 0.914405 1.572367 -0.352887 16 8 0 1.890897 0.882215 -1.246873 17 1 0 2.117593 0.107129 -0.714731 18 1 0 -0.203737 -0.444434 -1.339356 19 8 0 0.134233 -1.688477 0.287483 20 8 0 1.548194 -1.672680 0.099475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087023 0.000000 3 H 1.087278 1.770627 0.000000 4 H 1.093701 1.765391 1.758225 0.000000 5 C 1.483126 2.122722 2.130162 2.131768 0.000000 6 H 4.315459 5.249731 4.707274 4.015744 3.525177 7 C 2.607068 3.473435 2.779929 3.072695 1.485394 8 C 3.216419 4.014002 2.868257 3.890398 2.517417 9 H 2.916594 3.732686 2.240134 3.546961 2.759153 10 H 4.175096 5.046438 3.796236 4.705806 3.428214 11 C 3.824726 4.290019 3.539890 4.743855 3.044066 12 H 4.484947 4.922711 4.399339 5.361300 3.410275 13 H 4.607582 5.041635 4.115732 5.532543 4.033124 14 H 3.339523 3.557232 3.149661 4.374453 2.734195 15 O 2.389350 2.533495 3.267356 2.894741 1.328814 16 O 3.515056 3.839527 4.404309 3.668824 2.354347 17 H 3.294051 3.818340 4.150992 3.204256 2.300551 18 H 3.486635 4.221203 3.803538 3.931878 2.107804 19 O 3.046080 4.091365 3.125608 3.035560 2.418066 20 O 3.407548 4.340179 3.854940 3.058657 2.773369 6 7 8 9 10 6 H 0.000000 7 C 2.786891 0.000000 8 C 3.976449 1.520680 0.000000 9 H 4.395626 2.142628 1.088906 0.000000 10 H 3.940148 2.125886 1.088664 1.751202 0.000000 11 C 5.186862 2.512443 1.518088 2.154002 2.155952 12 H 5.205335 2.765787 2.162512 3.062924 2.512355 13 H 6.043910 3.456757 2.153282 2.488759 2.489934 14 H 5.558914 2.778958 2.163118 2.510272 3.064625 15 O 3.985177 2.439298 3.584622 4.005384 4.439189 16 O 3.299184 2.843870 4.258497 4.850960 4.851421 17 H 2.496803 2.630743 4.143390 4.628287 4.659011 18 H 2.748859 1.090323 2.152993 3.047504 2.471086 19 O 1.856078 1.441161 2.323158 2.559014 2.476786 20 O 0.958991 2.323829 3.611372 3.889904 3.814511 11 12 13 14 15 11 C 0.000000 12 H 1.088396 0.000000 13 H 1.086928 1.761407 0.000000 14 H 1.088353 1.758804 1.762251 0.000000 15 O 3.752401 3.814283 4.805836 3.297975 0.000000 16 O 4.623810 4.436290 5.709627 4.436372 1.493002 17 H 4.816822 4.760336 5.875854 4.730260 1.930159 18 H 2.752184 2.557435 3.743965 3.120664 2.508156 19 O 3.703722 4.026175 4.473383 4.076903 3.413480 20 O 4.826061 4.990087 5.715454 5.047598 3.337162 16 17 18 19 20 16 O 0.000000 17 H 0.967122 0.000000 18 H 2.481137 2.466364 0.000000 19 O 3.471105 2.856982 2.075687 0.000000 20 O 2.908193 2.038349 2.578389 1.426493 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181589 -0.889323 1.861722 2 1 0 -0.272003 -1.940425 2.123694 3 1 0 0.730775 -0.491763 2.299571 4 1 0 -1.021952 -0.353374 2.311979 5 6 0 -0.180826 -0.721672 0.388102 6 1 0 -1.671527 2.308224 -0.624030 7 6 0 0.395267 0.469277 -0.287289 8 6 0 1.891581 0.631954 -0.070384 9 1 0 2.092661 0.718571 0.996284 10 1 0 2.197705 1.569956 -0.530418 11 6 0 2.670054 -0.529521 -0.661609 12 1 0 2.488938 -0.617555 -1.731212 13 1 0 3.736855 -0.387175 -0.509662 14 1 0 2.382825 -1.470840 -0.196926 15 8 0 -0.911278 -1.590548 -0.302726 16 8 0 -1.904447 -0.931601 -1.201869 17 1 0 -2.131335 -0.145070 -0.686877 18 1 0 0.177414 0.409580 -1.353957 19 8 0 -0.151493 1.691962 0.244728 20 8 0 -1.567442 1.659634 0.074655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7812596 1.3174644 1.0691044 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.4076282074 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.3954575808 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-14-f035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.003140 -0.004737 0.000824 Ang= -0.66 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.006979 0.013184 -0.005321 Ang= 1.82 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7628 S= 0.5064 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) = -497.843756721 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7628 S= 0.5064 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7628, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459466 -0.000016311 0.000747203 2 1 0.000163278 0.001156900 0.000680309 3 1 -0.000712572 -0.000272196 0.000998109 4 1 0.000987123 -0.000546891 0.001014211 5 6 0.002294840 0.003429291 -0.000971726 6 1 0.002857878 -0.002390504 -0.002499021 7 6 -0.001778658 -0.003679191 0.001686853 8 6 -0.000967843 0.000780443 -0.000650960 9 1 -0.000325392 -0.000688153 0.001121542 10 1 -0.000735620 -0.001161297 -0.000349357 11 6 -0.001337743 0.000006229 0.000004463 12 1 0.000004139 0.000418756 -0.001397456 13 1 -0.001473228 0.000326674 -0.000098432 14 1 0.000032528 0.001245152 0.000294738 15 8 -0.004020028 0.001749191 0.002263418 16 8 0.003365632 0.000601563 -0.004667724 17 1 0.001565220 -0.002162125 0.001260840 18 1 0.000103568 -0.000290966 -0.001433996 19 8 0.001252734 0.002525937 0.000229198 20 8 -0.000816391 -0.001032502 0.001767789 ------------------------------------------------------------------- Cartesian Forces: Max 0.004667724 RMS 0.001629565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006364370 RMS 0.001722606 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00319 0.00408 0.00648 0.00800 Eigenvalues --- 0.00815 0.01034 0.01433 0.03587 0.04696 Eigenvalues --- 0.04817 0.05482 0.05546 0.05617 0.06193 Eigenvalues --- 0.07277 0.07348 0.08105 0.08479 0.12042 Eigenvalues --- 0.15206 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16179 0.17407 0.19730 Eigenvalues --- 0.21990 0.23134 0.24735 0.25040 0.27224 Eigenvalues --- 0.28837 0.29756 0.32009 0.32795 0.33490 Eigenvalues --- 0.34025 0.34035 0.34075 0.34119 0.34161 Eigenvalues --- 0.34200 0.34253 0.34427 0.35621 0.37206 Eigenvalues --- 0.50700 0.52226 0.569261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.53020478D-04 EMin= 2.53311534D-03 Quartic linear search produced a step of -0.02777. Iteration 1 RMS(Cart)= 0.04030639 RMS(Int)= 0.00073994 Iteration 2 RMS(Cart)= 0.00102856 RMS(Int)= 0.00002882 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00002882 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05418 0.00129 0.00011 0.00256 0.00267 2.05684 R2 2.05466 0.00111 0.00010 0.00212 0.00222 2.05688 R3 2.06680 0.00145 0.00011 0.00301 0.00312 2.06991 R4 2.80270 0.00345 0.00018 0.00790 0.00808 2.81078 R5 2.80699 0.00503 0.00014 0.01164 0.01177 2.81876 R6 2.51109 0.00124 0.00013 0.00089 0.00103 2.51212 R7 1.81223 0.00371 0.00020 0.00465 0.00485 1.81708 R8 2.87367 0.00446 0.00021 0.01177 0.01198 2.88565 R9 2.06041 0.00142 0.00007 0.00303 0.00310 2.06351 R10 2.72340 0.00180 0.00024 0.00243 0.00267 2.72607 R11 2.05773 0.00120 0.00009 0.00240 0.00249 2.06023 R12 2.05728 0.00136 0.00011 0.00271 0.00281 2.06009 R13 2.86877 0.00342 0.00019 0.00869 0.00888 2.87765 R14 2.05677 0.00140 0.00011 0.00283 0.00294 2.05971 R15 2.05400 0.00139 0.00011 0.00277 0.00288 2.05688 R16 2.05669 0.00121 0.00010 0.00245 0.00254 2.05923 R17 2.82137 0.00598 0.00000 0.00000 0.00000 2.82137 R18 1.82760 0.00279 0.00020 0.00288 0.00308 1.83067 R19 2.69568 0.00208 0.00048 0.00226 0.00274 2.69842 A1 1.90319 -0.00048 -0.00002 -0.00196 -0.00199 1.90120 A2 1.88674 -0.00047 -0.00005 -0.00241 -0.00246 1.88428 A3 1.92709 0.00035 0.00001 0.00166 0.00166 1.92875 A4 1.87527 -0.00055 -0.00004 -0.00282 -0.00286 1.87241 A5 1.93730 0.00066 0.00004 0.00348 0.00351 1.94082 A6 1.93269 0.00042 0.00006 0.00175 0.00180 1.93449 A7 2.14433 -0.00056 0.00008 -0.00069 -0.00075 2.14358 A8 2.02902 -0.00047 -0.00002 0.00068 0.00051 2.02953 A9 2.09563 0.00110 -0.00011 0.00499 0.00474 2.10037 A10 1.98509 0.00019 0.00015 0.00253 0.00265 1.98774 A11 1.90015 0.00015 -0.00001 -0.00295 -0.00296 1.89720 A12 1.94468 -0.00011 -0.00007 0.00342 0.00332 1.94800 A13 1.91984 -0.00079 0.00002 -0.00740 -0.00738 1.91247 A14 1.80277 0.00084 -0.00006 0.00672 0.00664 1.80941 A15 1.90900 -0.00031 -0.00004 -0.00220 -0.00222 1.90678 A16 1.90703 -0.00055 0.00003 0.00016 0.00017 1.90720 A17 1.88450 -0.00041 -0.00004 -0.00126 -0.00129 1.88321 A18 1.94678 0.00189 0.00008 0.00838 0.00845 1.95523 A19 1.86866 0.00006 -0.00003 -0.00506 -0.00509 1.86357 A20 1.92588 -0.00034 0.00000 0.00077 0.00075 1.92663 A21 1.92884 -0.00072 -0.00005 -0.00356 -0.00362 1.92522 A22 1.93829 0.00035 0.00003 0.00148 0.00151 1.93980 A23 1.92694 0.00068 -0.00003 0.00375 0.00371 1.93065 A24 1.93919 0.00034 0.00006 0.00147 0.00153 1.94072 A25 1.88736 -0.00051 -0.00003 -0.00222 -0.00226 1.88510 A26 1.88148 -0.00040 -0.00001 -0.00232 -0.00233 1.87915 A27 1.88873 -0.00052 -0.00003 -0.00249 -0.00251 1.88622 A28 1.97162 0.00501 0.00002 0.01406 0.01408 1.98570 A29 1.76635 0.00135 0.00008 0.00595 0.00603 1.77238 A30 1.88951 0.00636 -0.00001 0.02096 0.02095 1.91046 A31 1.75104 0.00455 -0.00007 0.02291 0.02283 1.77387 D1 -2.75071 0.00024 -0.00019 0.01546 0.01525 -2.73546 D2 0.57141 -0.00033 0.00014 -0.01643 -0.01627 0.55515 D3 -0.63797 0.00031 -0.00019 0.01641 0.01621 -0.62176 D4 2.68415 -0.00026 0.00014 -0.01548 -0.01531 2.66884 D5 1.44340 0.00032 -0.00017 0.01628 0.01609 1.45948 D6 -1.51767 -0.00025 0.00016 -0.01562 -0.01544 -1.53310 D7 1.10181 0.00066 0.00024 0.03217 0.03239 1.13420 D8 -3.03403 -0.00011 0.00036 0.02214 0.02249 -3.01154 D9 -0.92716 -0.00047 0.00026 0.01962 0.01986 -0.90730 D10 -2.22695 0.00108 -0.00009 0.06478 0.06470 -2.16225 D11 -0.07960 0.00032 0.00003 0.05475 0.05480 -0.02480 D12 2.02727 -0.00004 -0.00007 0.05222 0.05217 2.07944 D13 2.18417 -0.00089 0.00050 -0.00449 -0.00396 2.18021 D14 -0.78225 -0.00126 0.00080 -0.03483 -0.03406 -0.81631 D15 -1.03278 -0.00061 0.00019 -0.02926 -0.02908 -1.06186 D16 -3.05942 -0.00016 0.00022 -0.02265 -0.02243 -3.08185 D17 1.10125 -0.00017 0.00026 -0.02262 -0.02236 1.07889 D18 3.11387 -0.00035 0.00008 -0.02165 -0.02158 3.09229 D19 1.08723 0.00010 0.00011 -0.01505 -0.01494 1.07230 D20 -1.03529 0.00008 0.00015 -0.01501 -0.01486 -1.05015 D21 1.07768 -0.00009 0.00015 -0.01934 -0.01918 1.05850 D22 -0.94896 0.00037 0.00019 -0.01273 -0.01254 -0.96150 D23 -3.07148 0.00035 0.00023 -0.01270 -0.01246 -3.08394 D24 -1.01907 -0.00009 0.00052 -0.00635 -0.00582 -1.02489 D25 3.12645 -0.00078 0.00041 -0.01533 -0.01493 3.11152 D26 1.08261 -0.00017 0.00044 -0.00931 -0.00888 1.07373 D27 1.03322 -0.00009 -0.00001 -0.00756 -0.00757 1.02564 D28 3.12660 -0.00005 -0.00005 -0.00691 -0.00697 3.11963 D29 -1.06090 -0.00004 -0.00006 -0.00659 -0.00666 -1.06756 D30 -3.12682 0.00026 0.00009 -0.00113 -0.00104 -3.12786 D31 -1.03344 0.00029 0.00005 -0.00048 -0.00043 -1.03387 D32 1.06225 0.00030 0.00004 -0.00016 -0.00012 1.06212 D33 -1.06341 -0.00033 0.00002 -0.00911 -0.00909 -1.07250 D34 1.02997 -0.00030 -0.00002 -0.00846 -0.00848 1.02149 D35 3.12566 -0.00028 -0.00003 -0.00815 -0.00817 3.11749 D36 -0.58004 -0.00108 0.00334 -0.03849 -0.03514 -0.61518 D37 -1.88624 -0.00039 0.00072 0.01041 0.01113 -1.87512 Item Value Threshold Converged? Maximum Force 0.006364 0.000450 NO RMS Force 0.001608 0.000300 NO Maximum Displacement 0.172242 0.001800 NO RMS Displacement 0.040726 0.001200 NO Predicted change in Energy=-4.379657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226603 0.928527 1.843266 2 1 0 0.312544 1.988355 2.075792 3 1 0 -0.668833 0.533906 2.319922 4 1 0 1.085464 0.414401 2.288044 5 6 0 0.188973 0.719377 0.371125 6 1 0 1.636623 -2.402173 -0.547977 7 6 0 -0.411347 -0.492463 -0.258159 8 6 0 -1.916960 -0.621777 -0.038618 9 1 0 -2.120135 -0.691227 1.030255 10 1 0 -2.240588 -1.563532 -0.482233 11 6 0 -2.685309 0.542083 -0.650134 12 1 0 -2.501742 0.614421 -1.722078 13 1 0 -3.755910 0.415756 -0.499844 14 1 0 -2.390117 1.489257 -0.199394 15 8 0 0.876146 1.587580 -0.364546 16 8 0 1.870469 0.948943 -1.276971 17 1 0 2.169788 0.198275 -0.742759 18 1 0 -0.198071 -0.473047 -1.328916 19 8 0 0.121691 -1.706094 0.311042 20 8 0 1.538455 -1.732074 0.134608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088435 0.000000 3 H 1.088453 1.771474 0.000000 4 H 1.095352 1.766292 1.758652 0.000000 5 C 1.487400 2.128724 2.137297 2.138056 0.000000 6 H 4.335869 5.283378 4.707497 4.034833 3.561532 7 C 2.615756 3.482213 2.786796 3.089660 1.491623 8 C 3.246504 4.031650 2.907943 3.937203 2.530126 9 H 2.965091 3.767126 2.295751 3.616672 2.785002 10 H 4.207770 5.067335 3.836891 4.759126 3.441317 11 C 3.853000 4.302267 3.589913 4.782042 3.055471 12 H 4.500467 4.922572 4.438896 5.384156 3.410640 13 H 4.649033 5.065500 4.182713 5.586701 4.051281 14 H 3.366616 3.567905 3.197259 4.407077 2.751348 15 O 2.393886 2.536438 3.271629 2.907988 1.329359 16 O 3.526839 3.840382 4.422437 3.689350 2.365661 17 H 3.316136 3.820729 4.189323 3.226179 2.331504 18 H 3.493922 4.232170 3.814392 3.939216 2.112301 19 O 3.049580 4.098747 3.110969 3.055142 2.427147 20 O 3.423341 4.371801 3.844786 3.074060 2.808318 6 7 8 9 10 6 H 0.000000 7 C 2.815167 0.000000 8 C 4.007145 1.527020 0.000000 9 H 4.419433 2.149297 1.090226 0.000000 10 H 3.967418 2.131554 1.090153 1.750156 0.000000 11 C 5.230504 2.528800 1.522788 2.159672 2.158607 12 H 5.253990 2.781726 2.168915 3.070126 2.519702 13 H 6.084608 3.474101 2.161236 2.498474 2.492808 14 H 5.610648 2.801107 2.169376 2.517824 3.069508 15 O 4.065722 2.448577 3.576161 4.014490 4.433665 16 O 3.437454 2.884842 4.283141 4.892686 4.883127 17 H 2.661679 2.715551 4.227270 4.726334 4.756391 18 H 2.774435 1.091963 2.154430 3.050839 2.465341 19 O 1.875489 1.442574 2.335402 2.563788 2.495991 20 O 0.961557 2.343636 3.633546 3.907791 3.832762 11 12 13 14 15 11 C 0.000000 12 H 1.089951 0.000000 13 H 1.088455 1.762459 0.000000 14 H 1.089699 1.759649 1.762971 0.000000 15 O 3.722712 3.768296 4.779898 3.271913 0.000000 16 O 4.616662 4.407523 5.704766 4.427833 1.493002 17 H 4.868136 4.791184 5.934662 4.770180 1.935645 18 H 2.770846 2.577609 3.759728 3.151433 2.515976 19 O 3.722554 4.049786 4.493949 4.096339 3.445854 20 O 4.860842 5.027575 5.748565 5.091386 3.421682 16 17 18 19 20 16 O 0.000000 17 H 0.968750 0.000000 18 H 2.510699 2.530022 0.000000 19 O 3.553763 2.988615 2.076563 0.000000 20 O 3.048055 2.212375 2.596646 1.427944 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230001 -0.796417 1.903895 2 1 0 -0.309670 -1.836911 2.213275 3 1 0 0.664755 -0.363619 2.347550 4 1 0 -1.090234 -0.255590 2.312918 5 6 0 -0.197842 -0.694872 0.420314 6 1 0 -1.664629 2.344103 -0.718838 7 6 0 0.394219 0.470916 -0.297558 8 6 0 1.899775 0.623459 -0.093051 9 1 0 2.105753 0.771607 0.967240 10 1 0 2.217122 1.532015 -0.605154 11 6 0 2.672424 -0.577970 -0.620748 12 1 0 2.486061 -0.729124 -1.683957 13 1 0 3.742787 -0.435641 -0.483636 14 1 0 2.383563 -1.491269 -0.101239 15 8 0 -0.882613 -1.617807 -0.247873 16 8 0 -1.882988 -1.052347 -1.201057 17 1 0 -2.184670 -0.266277 -0.721934 18 1 0 0.177872 0.372480 -1.363338 19 8 0 -0.143511 1.720086 0.183525 20 8 0 -1.560909 1.726010 0.010404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7224705 1.3165477 1.0532113 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.2851438415 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.2730431034 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-14-f035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999722 0.022943 0.005367 0.000681 Ang= 2.70 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7629 S= 0.5064 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) = -497.843963465 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7630 S= 0.5065 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7630, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178649 -0.000194256 -0.000033185 2 1 0.000059905 0.000369195 0.000078740 3 1 -0.000331645 -0.000345682 0.000071455 4 1 0.000178585 -0.000189563 0.000212111 5 6 0.002231255 0.001547318 -0.000648282 6 1 -0.000496228 -0.000699843 -0.000880248 7 6 0.001064693 -0.001977491 -0.000106187 8 6 -0.000218189 0.000273719 -0.000182389 9 1 0.000039357 -0.000042187 0.000528690 10 1 -0.000073234 -0.000367370 -0.000175137 11 6 0.000406322 -0.000115746 0.000123474 12 1 0.000075770 0.000097778 -0.000374398 13 1 -0.000269720 -0.000185903 0.000104673 14 1 0.000003564 0.000361074 0.000082338 15 8 -0.006740393 0.002363529 0.004913529 16 8 0.004260967 -0.004496822 -0.003705689 17 1 0.000540811 -0.000314753 0.000412309 18 1 0.000257356 0.000060691 -0.000550099 19 8 0.000190531 0.000761243 -0.000010748 20 8 -0.001358358 0.003095070 0.000139042 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740393 RMS 0.001614532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007268169 RMS 0.001442048 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.07D-04 DEPred=-4.38D-04 R= 4.72D-01 Trust test= 4.72D-01 RLast= 1.49D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00318 0.00374 0.00634 0.00800 Eigenvalues --- 0.00902 0.01181 0.01352 0.03528 0.04589 Eigenvalues --- 0.04786 0.05161 0.05470 0.05517 0.05667 Eigenvalues --- 0.07242 0.07328 0.08194 0.08225 0.12104 Eigenvalues --- 0.14541 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16012 0.16043 0.17523 0.19911 Eigenvalues --- 0.21862 0.24620 0.24835 0.25725 0.28470 Eigenvalues --- 0.29097 0.31490 0.32428 0.33060 0.33505 Eigenvalues --- 0.34023 0.34071 0.34116 0.34157 0.34174 Eigenvalues --- 0.34209 0.34259 0.35116 0.37216 0.47891 Eigenvalues --- 0.50746 0.52910 0.611971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.66739296D-04 EMin= 2.47763171D-03 Quartic linear search produced a step of -0.34108. Iteration 1 RMS(Cart)= 0.03726583 RMS(Int)= 0.00059136 Iteration 2 RMS(Cart)= 0.00067330 RMS(Int)= 0.00000849 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000849 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05684 0.00038 -0.00091 0.00188 0.00097 2.05782 R2 2.05688 0.00043 -0.00076 0.00167 0.00091 2.05779 R3 2.06991 0.00032 -0.00106 0.00208 0.00102 2.07093 R4 2.81078 0.00028 -0.00275 0.00533 0.00257 2.81335 R5 2.81876 -0.00032 -0.00401 0.00671 0.00270 2.82146 R6 2.51212 -0.00350 -0.00035 -0.00385 -0.00420 2.50792 R7 1.81708 0.00106 -0.00165 0.00320 0.00155 1.81863 R8 2.88565 0.00005 -0.00409 0.00753 0.00345 2.88910 R9 2.06351 0.00059 -0.00106 0.00278 0.00172 2.06523 R10 2.72607 -0.00357 -0.00091 -0.00525 -0.00616 2.71991 R11 2.06023 0.00051 -0.00085 0.00206 0.00121 2.06144 R12 2.06009 0.00041 -0.00096 0.00201 0.00105 2.06114 R13 2.87765 0.00003 -0.00303 0.00534 0.00231 2.87996 R14 2.05971 0.00039 -0.00100 0.00208 0.00108 2.06079 R15 2.05688 0.00030 -0.00098 0.00186 0.00087 2.05775 R16 2.05923 0.00035 -0.00087 0.00181 0.00094 2.06018 R17 2.82137 0.00727 0.00000 0.00000 0.00000 2.82137 R18 1.83067 0.00064 -0.00105 0.00137 0.00033 1.83100 R19 2.69842 -0.00179 -0.00093 -0.00417 -0.00510 2.69332 A1 1.90120 0.00014 0.00068 -0.00064 0.00004 1.90124 A2 1.88428 -0.00002 0.00084 -0.00129 -0.00045 1.88383 A3 1.92875 0.00006 -0.00057 0.00158 0.00102 1.92977 A4 1.87241 -0.00005 0.00098 -0.00255 -0.00157 1.87083 A5 1.94082 -0.00026 -0.00120 0.00130 0.00010 1.94092 A6 1.93449 0.00013 -0.00061 0.00138 0.00076 1.93526 A7 2.14358 0.00069 0.00026 -0.00070 -0.00044 2.14314 A8 2.02953 0.00169 -0.00017 0.00352 0.00335 2.03288 A9 2.10037 -0.00244 -0.00162 -0.00373 -0.00534 2.09503 A10 1.98774 0.00060 -0.00090 0.00430 0.00342 1.99115 A11 1.89720 0.00011 0.00101 -0.00347 -0.00248 1.89471 A12 1.94800 -0.00180 -0.00113 -0.00507 -0.00621 1.94178 A13 1.91247 -0.00016 0.00252 -0.00205 0.00048 1.91294 A14 1.80941 0.00145 -0.00227 0.01001 0.00776 1.81717 A15 1.90678 -0.00020 0.00076 -0.00357 -0.00284 1.90394 A16 1.90720 -0.00004 -0.00006 -0.00046 -0.00052 1.90669 A17 1.88321 -0.00001 0.00044 -0.00104 -0.00060 1.88261 A18 1.95523 -0.00010 -0.00288 0.00529 0.00241 1.95764 A19 1.86357 0.00000 0.00174 -0.00320 -0.00146 1.86211 A20 1.92663 0.00010 -0.00026 0.00088 0.00063 1.92726 A21 1.92522 0.00006 0.00123 -0.00192 -0.00069 1.92453 A22 1.93980 0.00009 -0.00052 0.00120 0.00069 1.94049 A23 1.93065 -0.00029 -0.00127 0.00184 0.00057 1.93122 A24 1.94072 0.00021 -0.00052 0.00158 0.00106 1.94177 A25 1.88510 0.00008 0.00077 -0.00135 -0.00058 1.88452 A26 1.87915 -0.00011 0.00080 -0.00180 -0.00100 1.87815 A27 1.88622 0.00003 0.00086 -0.00171 -0.00086 1.88536 A28 1.98570 -0.00519 -0.00480 -0.00354 -0.00834 1.97736 A29 1.77238 0.00021 -0.00206 0.00456 0.00250 1.77489 A30 1.91046 -0.00659 -0.00714 0.00101 -0.00613 1.90432 A31 1.77387 -0.00108 -0.00779 0.01348 0.00569 1.77957 D1 -2.73546 -0.00029 -0.00520 -0.00265 -0.00786 -2.74332 D2 0.55515 0.00036 0.00555 0.00462 0.01018 0.56533 D3 -0.62176 -0.00024 -0.00553 -0.00151 -0.00705 -0.62881 D4 2.66884 0.00040 0.00522 0.00576 0.01099 2.67984 D5 1.45948 -0.00039 -0.00549 -0.00296 -0.00846 1.45102 D6 -1.53310 0.00025 0.00526 0.00431 0.00959 -1.52352 D7 1.13420 -0.00023 -0.01105 -0.00561 -0.01668 1.11752 D8 -3.01154 0.00006 -0.00767 -0.00788 -0.01557 -3.02711 D9 -0.90730 -0.00124 -0.00677 -0.01779 -0.02457 -0.93186 D10 -2.16225 -0.00055 -0.02207 -0.01255 -0.03461 -2.19686 D11 -0.02480 -0.00025 -0.01869 -0.01483 -0.03351 -0.05831 D12 2.07944 -0.00155 -0.01779 -0.02474 -0.04250 2.03694 D13 2.18021 -0.00121 0.00135 -0.02750 -0.02616 2.15405 D14 -0.81631 -0.00085 0.01162 -0.02068 -0.00906 -0.82537 D15 -1.06186 0.00043 0.00992 -0.01245 -0.00253 -1.06439 D16 -3.08185 0.00046 0.00765 -0.00785 -0.00021 -3.08206 D17 1.07889 0.00045 0.00763 -0.00808 -0.00046 1.07843 D18 3.09229 -0.00002 0.00736 -0.00941 -0.00205 3.09024 D19 1.07230 0.00000 0.00509 -0.00482 0.00027 1.07257 D20 -1.05015 0.00000 0.00507 -0.00505 0.00002 -1.05013 D21 1.05850 -0.00048 0.00654 -0.00958 -0.00303 1.05547 D22 -0.96150 -0.00045 0.00428 -0.00499 -0.00071 -0.96221 D23 -3.08394 -0.00046 0.00425 -0.00521 -0.00096 -3.08490 D24 -1.02489 0.00050 0.00199 0.00570 0.00766 -1.01723 D25 3.11152 -0.00015 0.00509 -0.00303 0.00207 3.11359 D26 1.07373 -0.00063 0.00303 -0.00422 -0.00118 1.07255 D27 1.02564 0.00002 0.00258 -0.00589 -0.00330 1.02234 D28 3.11963 -0.00002 0.00238 -0.00558 -0.00320 3.11643 D29 -1.06756 -0.00004 0.00227 -0.00548 -0.00320 -1.07076 D30 -3.12786 -0.00004 0.00035 -0.00220 -0.00184 -3.12971 D31 -1.03387 -0.00008 0.00015 -0.00189 -0.00174 -1.03562 D32 1.06212 -0.00010 0.00004 -0.00179 -0.00174 1.06038 D33 -1.07250 0.00006 0.00310 -0.00677 -0.00368 -1.07617 D34 1.02149 0.00002 0.00289 -0.00647 -0.00358 1.01792 D35 3.11749 0.00000 0.00279 -0.00636 -0.00357 3.11391 D36 -0.61518 -0.00067 0.01199 -0.03886 -0.02688 -0.64206 D37 -1.87512 0.00029 -0.00379 0.06959 0.06580 -1.80932 Item Value Threshold Converged? Maximum Force 0.006593 0.000450 NO RMS Force 0.001220 0.000300 NO Maximum Displacement 0.146138 0.001800 NO RMS Displacement 0.037239 0.001200 NO Predicted change in Energy=-1.954435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219767 0.940463 1.834835 2 1 0 0.320551 2.000793 2.061453 3 1 0 -0.685443 0.562590 2.307681 4 1 0 1.066798 0.415828 2.291206 5 6 0 0.190309 0.720766 0.362667 6 1 0 1.645482 -2.324840 -0.615832 7 6 0 -0.416095 -0.492228 -0.261930 8 6 0 -1.922072 -0.624588 -0.034153 9 1 0 -2.118834 -0.696728 1.036394 10 1 0 -2.245773 -1.567603 -0.476398 11 6 0 -2.699626 0.537370 -0.640679 12 1 0 -2.521104 0.613496 -1.713793 13 1 0 -3.769491 0.405605 -0.486515 14 1 0 -2.408179 1.486168 -0.189710 15 8 0 0.903904 1.561760 -0.375436 16 8 0 1.908633 0.879081 -1.243494 17 1 0 2.201360 0.153572 -0.671867 18 1 0 -0.207863 -0.472144 -1.334595 19 8 0 0.131457 -1.698274 0.301330 20 8 0 1.543965 -1.702591 0.111264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088950 0.000000 3 H 1.088934 1.772310 0.000000 4 H 1.095891 1.766857 1.758453 0.000000 5 C 1.488762 2.131034 2.138934 2.140205 0.000000 6 H 4.324423 5.256843 4.724129 4.036955 3.514357 7 C 2.617890 3.486532 2.790715 3.089019 1.493051 8 C 3.244992 4.039003 2.902210 3.927225 2.535664 9 H 2.964280 3.778619 2.292741 3.600081 2.792013 10 H 4.208454 5.075446 3.837114 4.750448 3.446035 11 C 3.848831 4.308664 3.570769 4.774585 3.064646 12 H 4.495781 4.924640 4.420916 5.380718 3.416863 13 H 4.646387 5.075944 4.164556 5.577232 4.062074 14 H 3.361945 3.574708 3.171400 4.401821 2.764616 15 O 2.395694 2.543910 3.274673 2.907004 1.327135 16 O 3.511715 3.834438 4.409109 3.662976 2.357426 17 H 3.290815 3.797460 4.168768 3.183678 2.331586 18 H 3.496228 4.234121 3.816403 3.944577 2.112410 19 O 3.053256 4.100840 3.131178 3.050229 2.420533 20 O 3.421978 4.360623 3.863360 3.076936 2.787157 6 7 8 9 10 6 H 0.000000 7 C 2.780974 0.000000 8 C 3.994578 1.528845 0.000000 9 H 4.421615 2.150996 1.090866 0.000000 10 H 3.966701 2.133108 1.090707 1.750165 0.000000 11 C 5.203155 2.533383 1.524010 2.161686 2.159602 12 H 5.215341 2.785964 2.170917 3.072789 2.522726 13 H 6.065804 3.478764 2.163073 2.501810 2.493063 14 H 5.580101 2.808498 2.171586 2.520334 3.071495 15 O 3.964012 2.444207 3.589252 4.028768 4.441123 16 O 3.275411 2.871989 4.289269 4.888921 4.881986 17 H 2.540603 2.726935 4.244396 4.722842 4.772593 18 H 2.717350 1.092875 2.157059 3.053496 2.467714 19 O 1.877776 1.439313 2.341438 2.570452 2.504628 20 O 0.962376 2.333686 3.632719 3.909440 3.837406 11 12 13 14 15 11 C 0.000000 12 H 1.090523 0.000000 13 H 1.088917 1.762924 0.000000 14 H 1.090198 1.759869 1.763201 0.000000 15 O 3.755683 3.797510 4.815563 3.318147 0.000000 16 O 4.660065 4.462543 5.747894 4.484850 1.493002 17 H 4.916089 4.857860 5.979041 4.822461 1.937590 18 H 2.776602 2.583310 3.764954 3.160243 2.508541 19 O 3.728339 4.054760 4.501599 4.102626 3.417969 20 O 4.857046 5.021939 5.747577 5.087063 3.361925 16 17 18 19 20 16 O 0.000000 17 H 0.968922 0.000000 18 H 2.512700 2.575865 0.000000 19 O 3.491074 2.942948 2.072386 0.000000 20 O 2.938262 2.119151 2.583294 1.425245 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202318 -0.885857 1.867362 2 1 0 -0.290650 -1.938464 2.131990 3 1 0 0.703238 -0.482947 2.318371 4 1 0 -1.050442 -0.353588 2.312730 5 6 0 -0.187950 -0.717857 0.388179 6 1 0 -1.681611 2.277382 -0.683374 7 6 0 0.400961 0.478126 -0.284139 8 6 0 1.907500 0.632790 -0.074892 9 1 0 2.112930 0.744452 0.990622 10 1 0 2.217995 1.562697 -0.552918 11 6 0 2.691118 -0.542327 -0.647299 12 1 0 2.503944 -0.657889 -1.715405 13 1 0 3.760944 -0.395011 -0.507619 14 1 0 2.413009 -1.477397 -0.160647 15 8 0 -0.899670 -1.591090 -0.313395 16 8 0 -1.918661 -0.949017 -1.195696 17 1 0 -2.213497 -0.206658 -0.647257 18 1 0 0.183529 0.418301 -1.353493 19 8 0 -0.153490 1.697975 0.241385 20 8 0 -1.567586 1.682116 0.064172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7680526 1.3047624 1.0556885 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 509.3343415939 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 = 509.3221999978 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-14-f035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 -0.020093 -0.003628 -0.000262 Ang= -2.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7629 S= 0.5064 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) = -497.844094531 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7630 S= 0.5065 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7630, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126638 -0.000353088 -0.000151786 2 1 0.000035527 0.000033912 -0.000120010 3 1 -0.000147741 -0.000141992 -0.000078236 4 1 0.000049545 -0.000038805 -0.000058252 5 6 0.000257054 0.001003486 0.000341001 6 1 -0.000710742 -0.000539334 -0.000397765 7 6 -0.000094338 0.000310855 -0.000754834 8 6 0.000564698 0.000001618 0.000020191 9 1 0.000070816 0.000112424 0.000160761 10 1 0.000074572 -0.000063790 -0.000097399 11 6 0.000793170 -0.000104196 0.000129486 12 1 0.000075622 -0.000055030 -0.000009066 13 1 0.000065790 -0.000278190 0.000124044 14 1 0.000040760 0.000023093 0.000054705 15 8 -0.005690135 0.003136872 0.004536489 16 8 0.005428573 -0.003043494 -0.005129140 17 1 -0.000394596 0.000021427 0.000400204 18 1 -0.000061778 0.000314509 -0.000112660 19 8 -0.000277263 -0.000791294 0.000275499 20 8 0.000047105 0.000451016 0.000866769 ------------------------------------------------------------------- Cartesian Forces: Max 0.005690135 RMS 0.001495605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007519998 RMS 0.000939056 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.31D-04 DEPred=-1.95D-04 R= 6.71D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 4.2426D-01 3.3123D-01 Trust test= 6.71D-01 RLast= 1.10D-01 DXMaxT set to 3.31D-01 ITU= 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00317 0.00395 0.00603 0.00799 Eigenvalues --- 0.00933 0.01213 0.01364 0.03517 0.04449 Eigenvalues --- 0.04781 0.04933 0.05466 0.05510 0.06219 Eigenvalues --- 0.07234 0.07318 0.08215 0.08392 0.12128 Eigenvalues --- 0.15539 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16045 0.16600 0.19281 0.19788 Eigenvalues --- 0.22008 0.24333 0.24926 0.25575 0.28940 Eigenvalues --- 0.29550 0.31209 0.32430 0.33371 0.33729 Eigenvalues --- 0.34023 0.34083 0.34118 0.34157 0.34177 Eigenvalues --- 0.34210 0.34269 0.35382 0.38890 0.48742 Eigenvalues --- 0.50806 0.52694 0.605271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.85816673D-05 EMin= 2.52343337D-03 Quartic linear search produced a step of -0.26193. Iteration 1 RMS(Cart)= 0.01449032 RMS(Int)= 0.00006850 Iteration 2 RMS(Cart)= 0.00009451 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05782 0.00001 -0.00025 0.00053 0.00027 2.05809 R2 2.05779 0.00014 -0.00024 0.00075 0.00051 2.05830 R3 2.07093 0.00003 -0.00027 0.00058 0.00031 2.07124 R4 2.81335 -0.00048 -0.00067 0.00020 -0.00047 2.81288 R5 2.82146 0.00015 -0.00071 0.00146 0.00076 2.82222 R6 2.50792 -0.00017 0.00110 -0.00237 -0.00127 2.50665 R7 1.81863 0.00057 -0.00041 0.00155 0.00114 1.81977 R8 2.88910 -0.00157 -0.00090 -0.00211 -0.00301 2.88609 R9 2.06523 0.00010 -0.00045 0.00107 0.00061 2.06585 R10 2.71991 0.00067 0.00161 -0.00208 -0.00046 2.71944 R11 2.06144 0.00014 -0.00032 0.00089 0.00058 2.06202 R12 2.06114 0.00007 -0.00027 0.00068 0.00041 2.06154 R13 2.87996 -0.00093 -0.00061 -0.00109 -0.00169 2.87827 R14 2.06079 0.00002 -0.00028 0.00059 0.00030 2.06109 R15 2.05775 -0.00001 -0.00023 0.00042 0.00019 2.05795 R16 2.06018 0.00005 -0.00025 0.00059 0.00034 2.06052 R17 2.82137 0.00752 0.00000 0.00000 0.00000 2.82137 R18 1.83100 0.00010 -0.00009 0.00035 0.00027 1.83126 R19 2.69332 -0.00072 0.00134 -0.00372 -0.00239 2.69094 A1 1.90124 0.00018 -0.00001 0.00089 0.00088 1.90212 A2 1.88383 0.00009 0.00012 0.00021 0.00033 1.88416 A3 1.92977 -0.00012 -0.00027 0.00005 -0.00021 1.92955 A4 1.87083 0.00011 0.00041 -0.00040 0.00001 1.87085 A5 1.94092 -0.00018 -0.00003 -0.00082 -0.00085 1.94007 A6 1.93526 -0.00006 -0.00020 0.00010 -0.00010 1.93516 A7 2.14314 -0.00092 0.00012 -0.00202 -0.00190 2.14124 A8 2.03288 0.00051 -0.00088 0.00369 0.00282 2.03570 A9 2.09503 0.00043 0.00140 -0.00127 0.00013 2.09516 A10 1.99115 -0.00068 -0.00089 -0.00258 -0.00348 1.98767 A11 1.89471 -0.00006 0.00065 0.00030 0.00094 1.89566 A12 1.94178 0.00132 0.00163 0.00081 0.00242 1.94421 A13 1.91294 0.00038 -0.00012 0.00046 0.00034 1.91328 A14 1.81717 -0.00135 -0.00203 -0.00263 -0.00466 1.81251 A15 1.90394 0.00041 0.00074 0.00388 0.00463 1.90857 A16 1.90669 0.00020 0.00014 -0.00023 -0.00010 1.90659 A17 1.88261 0.00015 0.00016 -0.00010 0.00005 1.88266 A18 1.95764 -0.00073 -0.00063 -0.00157 -0.00220 1.95544 A19 1.86211 -0.00005 0.00038 0.00056 0.00094 1.86304 A20 1.92726 0.00018 -0.00017 0.00056 0.00039 1.92765 A21 1.92453 0.00027 0.00018 0.00087 0.00105 1.92559 A22 1.94049 -0.00004 -0.00018 0.00021 0.00003 1.94052 A23 1.93122 -0.00042 -0.00015 -0.00181 -0.00196 1.92926 A24 1.94177 0.00003 -0.00028 0.00084 0.00056 1.94233 A25 1.88452 0.00021 0.00015 0.00039 0.00054 1.88506 A26 1.87815 0.00006 0.00026 0.00010 0.00036 1.87851 A27 1.88536 0.00019 0.00022 0.00033 0.00055 1.88592 A28 1.97736 0.00055 0.00219 -0.00339 -0.00121 1.97615 A29 1.77489 -0.00099 -0.00066 -0.00292 -0.00358 1.77131 A30 1.90432 0.00106 0.00161 -0.00167 -0.00006 1.90426 A31 1.77957 -0.00143 -0.00149 -0.00394 -0.00544 1.77413 D1 -2.74332 0.00011 0.00206 0.00262 0.00469 -2.73863 D2 0.56533 -0.00011 -0.00267 -0.00002 -0.00269 0.56264 D3 -0.62881 0.00013 0.00185 0.00323 0.00508 -0.62373 D4 2.67984 -0.00009 -0.00288 0.00059 -0.00230 2.67754 D5 1.45102 0.00011 0.00222 0.00225 0.00448 1.45550 D6 -1.52352 -0.00011 -0.00251 -0.00038 -0.00290 -1.52642 D7 1.11752 -0.00023 0.00437 0.00519 0.00957 1.12709 D8 -3.02711 -0.00024 0.00408 0.00424 0.00833 -3.01878 D9 -0.93186 0.00103 0.00644 0.00973 0.01617 -0.91569 D10 -2.19686 0.00000 0.00907 0.00837 0.01743 -2.17943 D11 -0.05831 -0.00001 0.00878 0.00742 0.01619 -0.04212 D12 2.03694 0.00127 0.01113 0.01291 0.02403 2.06097 D13 2.15405 0.00015 0.00685 -0.00849 -0.00164 2.15242 D14 -0.82537 0.00007 0.00237 -0.01096 -0.00859 -0.83396 D15 -1.06439 -0.00013 0.00066 -0.00784 -0.00718 -1.07157 D16 -3.08206 -0.00026 0.00005 -0.00832 -0.00826 -3.09032 D17 1.07843 -0.00025 0.00012 -0.00835 -0.00823 1.07020 D18 3.09024 0.00013 0.00054 -0.00676 -0.00623 3.08401 D19 1.07257 0.00000 -0.00007 -0.00724 -0.00731 1.06526 D20 -1.05013 0.00001 -0.00001 -0.00728 -0.00728 -1.05741 D21 1.05547 0.00020 0.00079 -0.01009 -0.00930 1.04617 D22 -0.96221 0.00007 0.00019 -0.01057 -0.01038 -0.97259 D23 -3.08490 0.00008 0.00025 -0.01060 -0.01035 -3.09525 D24 -1.01723 -0.00085 -0.00201 -0.01797 -0.01998 -1.03721 D25 3.11359 0.00008 -0.00054 -0.01364 -0.01419 3.09941 D26 1.07255 0.00016 0.00031 -0.01460 -0.01428 1.05827 D27 1.02234 0.00003 0.00087 -0.00549 -0.00462 1.01772 D28 3.11643 -0.00001 0.00084 -0.00607 -0.00523 3.11120 D29 -1.07076 -0.00003 0.00084 -0.00631 -0.00547 -1.07624 D30 -3.12971 -0.00009 0.00048 -0.00647 -0.00599 -3.13570 D31 -1.03562 -0.00014 0.00046 -0.00706 -0.00660 -1.04222 D32 1.06038 -0.00015 0.00046 -0.00730 -0.00684 1.05354 D33 -1.07617 0.00013 0.00096 -0.00491 -0.00395 -1.08012 D34 1.01792 0.00008 0.00094 -0.00550 -0.00456 1.01336 D35 3.11391 0.00007 0.00094 -0.00574 -0.00480 3.10911 D36 -0.64206 0.00022 0.00704 -0.00817 -0.00113 -0.64320 D37 -1.80932 -0.00015 -0.01724 0.02386 0.00662 -1.80269 Item Value Threshold Converged? Maximum Force 0.001573 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.051982 0.001800 NO RMS Displacement 0.014517 0.001200 NO Predicted change in Energy=-5.108331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220487 0.939833 1.833766 2 1 0 0.310295 2.001163 2.061007 3 1 0 -0.679179 0.550700 2.308680 4 1 0 1.074914 0.423863 2.286609 5 6 0 0.188340 0.721427 0.361714 6 1 0 1.620913 -2.349834 -0.609313 7 6 0 -0.412771 -0.496171 -0.259991 8 6 0 -1.917774 -0.626409 -0.035262 9 1 0 -2.116425 -0.700296 1.035128 10 1 0 -2.242545 -1.567700 -0.480913 11 6 0 -2.688974 0.539368 -0.640314 12 1 0 -2.503599 0.620685 -1.712049 13 1 0 -3.759787 0.406614 -0.493021 14 1 0 -2.399614 1.485667 -0.182369 15 8 0 0.885990 1.570744 -0.380879 16 8 0 1.896058 0.899326 -1.251520 17 1 0 2.199789 0.181079 -0.676235 18 1 0 -0.201702 -0.480721 -1.332510 19 8 0 0.126808 -1.700009 0.314940 20 8 0 1.536523 -1.720833 0.114958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089094 0.000000 3 H 1.089204 1.773201 0.000000 4 H 1.096055 1.767319 1.758811 0.000000 5 C 1.488513 2.130773 2.138320 2.140042 0.000000 6 H 4.330327 5.270627 4.713619 4.046959 3.525309 7 C 2.616666 3.485188 2.786572 3.089473 1.493452 8 C 3.243229 4.032712 2.900649 3.930691 2.531791 9 H 2.964625 3.773496 2.291855 3.607572 2.790470 10 H 4.208561 5.071009 3.835826 4.757209 3.443738 11 C 3.840105 4.292971 3.568750 4.769389 3.052236 12 H 4.482779 4.905066 4.415843 5.369708 3.399585 13 H 4.641212 5.062728 4.166586 5.576825 4.051838 14 H 3.350771 3.555570 3.168499 4.392678 2.752743 15 O 2.396997 2.545485 3.274747 2.909729 1.326461 16 O 3.511149 3.834257 4.407767 3.663154 2.355944 17 H 3.285339 3.791490 4.163508 3.178480 2.327067 18 H 3.495929 4.235310 3.814457 3.942847 2.113691 19 O 3.047027 4.096474 3.112925 3.049133 2.422670 20 O 3.430072 4.375386 3.857669 3.086887 2.800557 6 7 8 9 10 6 H 0.000000 7 C 2.773799 0.000000 8 C 3.977692 1.527252 0.000000 9 H 4.403732 2.149753 1.091172 0.000000 10 H 3.943923 2.131913 1.090922 1.751193 0.000000 11 C 5.188793 2.529444 1.523113 2.161409 2.159733 12 H 5.201117 2.779821 2.170265 3.072764 2.524456 13 H 6.046773 3.474455 2.160947 2.502225 2.489997 14 H 5.572969 2.807357 2.171330 2.518120 3.071946 15 O 3.995400 2.444081 3.578829 4.022088 4.432558 16 O 3.323427 2.874236 4.283978 4.887491 4.879354 17 H 2.597132 2.730824 4.244669 4.726023 4.778150 18 H 2.708971 1.093200 2.156150 3.052882 2.464099 19 O 1.873197 1.439068 2.335717 2.559334 2.502942 20 O 0.962981 2.332409 3.626637 3.902849 3.828820 11 12 13 14 15 11 C 0.000000 12 H 1.090684 0.000000 13 H 1.089018 1.763481 0.000000 14 H 1.090378 1.760377 1.763783 0.000000 15 O 3.729800 3.763501 4.790722 3.292694 0.000000 16 O 4.639576 4.432462 5.727711 4.465387 1.493002 17 H 4.902007 4.836117 5.966657 4.806284 1.935064 18 H 2.776011 2.579899 3.761925 3.165489 2.509418 19 O 3.722358 4.051339 4.494027 4.096176 3.429045 20 O 4.851162 5.014304 5.739910 5.085589 3.391685 16 17 18 19 20 16 O 0.000000 17 H 0.969063 0.000000 18 H 2.512307 2.576012 0.000000 19 O 3.512917 2.969542 2.075735 0.000000 20 O 2.976871 2.164066 2.579626 1.423982 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206912 -0.857949 1.878309 2 1 0 -0.285304 -1.907489 2.158391 3 1 0 0.693402 -0.438285 2.325167 4 1 0 -1.061873 -0.327475 2.313025 5 6 0 -0.189631 -0.712200 0.397050 6 1 0 -1.657859 2.295214 -0.710910 7 6 0 0.395175 0.478252 -0.289408 8 6 0 1.900879 0.632099 -0.085236 9 1 0 2.108257 0.760396 0.978338 10 1 0 2.213363 1.552951 -0.579701 11 6 0 2.677046 -0.555581 -0.639183 12 1 0 2.482997 -0.691253 -1.703856 13 1 0 3.747892 -0.406701 -0.508476 14 1 0 2.400123 -1.480528 -0.132518 15 8 0 -0.886213 -1.602980 -0.296334 16 8 0 -1.909803 -0.983885 -1.189666 17 1 0 -2.214830 -0.240705 -0.647701 18 1 0 0.174842 0.408108 -1.357874 19 8 0 -0.149991 1.704410 0.230447 20 8 0 -1.561537 1.703459 0.042669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7510179 1.3137912 1.0562092 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 509.2502361930 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 = 509.2380855254 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.01D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-14-f035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006764 0.000422 0.000007 Ang= 0.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7630 S= 0.5065 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) = -497.844142702 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7630 S= 0.5065 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7630, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005183 -0.000207894 -0.000055029 2 1 0.000009810 -0.000066020 -0.000068290 3 1 0.000045249 -0.000044583 -0.000105714 4 1 -0.000069046 0.000023317 -0.000054655 5 6 0.000446489 0.000405819 0.000229906 6 1 0.000017587 0.000050919 0.000104685 7 6 -0.000231000 -0.000204405 -0.000045822 8 6 -0.000060077 0.000117667 -0.000103700 9 1 0.000048108 0.000076065 -0.000057813 10 1 0.000025923 0.000091493 0.000011720 11 6 0.000068376 -0.000013027 0.000071390 12 1 0.000017053 -0.000029216 0.000090606 13 1 0.000045630 -0.000032955 -0.000000778 14 1 -0.000019698 -0.000102718 -0.000027856 15 8 -0.006172658 0.003701406 0.004831670 16 8 0.005786591 -0.003999371 -0.004656026 17 1 0.000021791 -0.000001941 -0.000182573 18 1 0.000110726 -0.000000668 0.000187464 19 8 -0.000614109 0.000135035 -0.000001751 20 8 0.000528440 0.000101075 -0.000167432 ------------------------------------------------------------------- Cartesian Forces: Max 0.006172658 RMS 0.001569444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008549981 RMS 0.000927376 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -4.82D-05 DEPred=-5.11D-05 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 5.5706D-01 1.8085D-01 Trust test= 9.43D-01 RLast= 6.03D-02 DXMaxT set to 3.31D-01 ITU= 1 1 0 0 -1 1 0 Eigenvalues --- 0.00250 0.00311 0.00404 0.00619 0.00796 Eigenvalues --- 0.00911 0.01154 0.01423 0.03533 0.04579 Eigenvalues --- 0.04801 0.04966 0.05463 0.05522 0.06259 Eigenvalues --- 0.07235 0.07318 0.08192 0.08560 0.12113 Eigenvalues --- 0.15537 0.15974 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16057 0.16670 0.19611 0.19760 Eigenvalues --- 0.21903 0.23398 0.24940 0.25761 0.28948 Eigenvalues --- 0.29794 0.31532 0.32645 0.33402 0.33678 Eigenvalues --- 0.34024 0.34074 0.34118 0.34159 0.34186 Eigenvalues --- 0.34210 0.34264 0.35596 0.39553 0.49504 Eigenvalues --- 0.51045 0.52755 0.604331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.55620807D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96580 0.03420 Iteration 1 RMS(Cart)= 0.00561173 RMS(Int)= 0.00003080 Iteration 2 RMS(Cart)= 0.00003093 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05809 -0.00008 -0.00001 -0.00016 -0.00016 2.05793 R2 2.05830 -0.00007 -0.00002 -0.00009 -0.00011 2.05819 R3 2.07124 -0.00009 -0.00001 -0.00018 -0.00019 2.07106 R4 2.81288 -0.00032 0.00002 -0.00089 -0.00088 2.81201 R5 2.82222 -0.00015 -0.00003 -0.00005 -0.00008 2.82214 R6 2.50665 -0.00038 0.00004 -0.00088 -0.00084 2.50581 R7 1.81977 -0.00011 -0.00004 0.00002 -0.00002 1.81975 R8 2.88609 -0.00014 0.00010 -0.00072 -0.00061 2.88547 R9 2.06585 -0.00016 -0.00002 -0.00029 -0.00031 2.06554 R10 2.71944 -0.00029 0.00002 -0.00090 -0.00088 2.71856 R11 2.06202 -0.00007 -0.00002 -0.00009 -0.00011 2.06191 R12 2.06154 -0.00009 -0.00001 -0.00017 -0.00018 2.06136 R13 2.87827 -0.00025 0.00006 -0.00093 -0.00087 2.87740 R14 2.06109 -0.00009 -0.00001 -0.00017 -0.00018 2.06091 R15 2.05795 -0.00004 -0.00001 -0.00007 -0.00007 2.05787 R16 2.06052 -0.00011 -0.00001 -0.00022 -0.00024 2.06028 R17 2.82137 0.00855 0.00000 0.00000 0.00000 2.82137 R18 1.83126 -0.00010 -0.00001 -0.00011 -0.00012 1.83114 R19 2.69094 0.00055 0.00008 0.00078 0.00086 2.69180 A1 1.90212 0.00010 -0.00003 0.00071 0.00068 1.90280 A2 1.88416 0.00004 -0.00001 0.00032 0.00031 1.88447 A3 1.92955 -0.00004 0.00001 -0.00013 -0.00012 1.92943 A4 1.87085 0.00004 0.00000 0.00004 0.00004 1.87088 A5 1.94007 -0.00012 0.00003 -0.00082 -0.00080 1.93927 A6 1.93516 -0.00001 0.00000 -0.00007 -0.00006 1.93509 A7 2.14124 -0.00025 0.00006 -0.00141 -0.00134 2.13989 A8 2.03570 0.00046 -0.00010 0.00207 0.00197 2.03767 A9 2.09516 -0.00022 0.00000 -0.00072 -0.00072 2.09444 A10 1.98767 0.00005 0.00012 -0.00022 -0.00010 1.98757 A11 1.89566 -0.00004 -0.00003 -0.00054 -0.00057 1.89509 A12 1.94421 -0.00022 -0.00008 -0.00103 -0.00111 1.94310 A13 1.91328 0.00005 -0.00001 0.00102 0.00101 1.91429 A14 1.81251 0.00017 0.00016 0.00059 0.00075 1.81326 A15 1.90857 -0.00001 -0.00016 0.00028 0.00012 1.90869 A16 1.90659 -0.00003 0.00000 -0.00041 -0.00041 1.90618 A17 1.88266 -0.00001 0.00000 0.00010 0.00010 1.88276 A18 1.95544 0.00005 0.00008 -0.00004 0.00003 1.95548 A19 1.86304 0.00004 -0.00003 0.00052 0.00049 1.86353 A20 1.92765 -0.00003 -0.00001 -0.00026 -0.00027 1.92738 A21 1.92559 -0.00002 -0.00004 0.00012 0.00009 1.92567 A22 1.94052 -0.00004 0.00000 -0.00024 -0.00024 1.94027 A23 1.92926 -0.00004 0.00007 -0.00041 -0.00035 1.92891 A24 1.94233 -0.00001 -0.00002 0.00005 0.00003 1.94236 A25 1.88506 0.00004 -0.00002 0.00021 0.00020 1.88525 A26 1.87851 0.00003 -0.00001 0.00016 0.00015 1.87866 A27 1.88592 0.00003 -0.00002 0.00026 0.00025 1.88616 A28 1.97615 -0.00032 0.00004 -0.00092 -0.00088 1.97527 A29 1.77131 0.00026 0.00012 0.00116 0.00129 1.77260 A30 1.90426 -0.00036 0.00000 -0.00092 -0.00092 1.90334 A31 1.77413 0.00005 0.00019 0.00012 0.00031 1.77443 D1 -2.73863 -0.00002 -0.00016 0.00069 0.00053 -2.73810 D2 0.56264 0.00004 0.00009 0.00113 0.00122 0.56386 D3 -0.62373 -0.00001 -0.00017 0.00095 0.00078 -0.62296 D4 2.67754 0.00005 0.00008 0.00139 0.00147 2.67901 D5 1.45550 -0.00004 -0.00015 0.00041 0.00026 1.45576 D6 -1.52642 0.00002 0.00010 0.00086 0.00096 -1.52546 D7 1.12709 0.00004 -0.00033 0.00514 0.00481 1.13190 D8 -3.01878 0.00011 -0.00028 0.00590 0.00562 -3.01317 D9 -0.91569 -0.00006 -0.00055 0.00525 0.00470 -0.91099 D10 -2.17943 0.00005 -0.00060 0.00492 0.00433 -2.17510 D11 -0.04212 0.00012 -0.00055 0.00569 0.00513 -0.03699 D12 2.06097 -0.00006 -0.00082 0.00503 0.00421 2.06519 D13 2.15242 -0.00008 0.00006 -0.00550 -0.00545 2.14697 D14 -0.83396 -0.00002 0.00029 -0.00500 -0.00470 -0.83866 D15 -1.07157 0.00006 0.00025 -0.00068 -0.00044 -1.07200 D16 -3.09032 0.00004 0.00028 -0.00114 -0.00085 -3.09118 D17 1.07020 0.00004 0.00028 -0.00133 -0.00105 1.06915 D18 3.08401 0.00004 0.00021 -0.00059 -0.00037 3.08364 D19 1.06526 0.00002 0.00025 -0.00104 -0.00079 1.06447 D20 -1.05741 0.00002 0.00025 -0.00123 -0.00098 -1.05839 D21 1.04617 -0.00006 0.00032 -0.00168 -0.00136 1.04481 D22 -0.97259 -0.00008 0.00035 -0.00213 -0.00178 -0.97437 D23 -3.09525 -0.00008 0.00035 -0.00232 -0.00197 -3.09722 D24 -1.03721 0.00017 0.00068 0.00399 0.00468 -1.03254 D25 3.09941 0.00012 0.00049 0.00446 0.00494 3.10435 D26 1.05827 -0.00003 0.00049 0.00285 0.00334 1.06161 D27 1.01772 0.00001 0.00016 -0.00259 -0.00244 1.01528 D28 3.11120 0.00000 0.00018 -0.00276 -0.00258 3.10862 D29 -1.07624 0.00001 0.00019 -0.00267 -0.00248 -1.07872 D30 -3.13570 -0.00002 0.00020 -0.00333 -0.00313 -3.13883 D31 -1.04222 -0.00002 0.00023 -0.00350 -0.00327 -1.04549 D32 1.05354 -0.00002 0.00023 -0.00341 -0.00317 1.05036 D33 -1.08012 0.00000 0.00014 -0.00277 -0.00264 -1.08276 D34 1.01336 -0.00001 0.00016 -0.00294 -0.00278 1.01058 D35 3.10911 0.00000 0.00016 -0.00285 -0.00268 3.10643 D36 -0.64320 0.00009 0.00004 0.00894 0.00898 -0.63421 D37 -1.80269 -0.00006 -0.00023 -0.01723 -0.01745 -1.82015 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.030678 0.001800 NO RMS Displacement 0.005622 0.001200 NO Predicted change in Energy=-5.066674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223291 0.936068 1.832714 2 1 0 0.311343 1.996897 2.062552 3 1 0 -0.674172 0.543059 2.308471 4 1 0 1.080057 0.420588 2.281434 5 6 0 0.187194 0.721831 0.360610 6 1 0 1.627590 -2.354762 -0.593079 7 6 0 -0.414031 -0.495748 -0.260928 8 6 0 -1.918829 -0.625324 -0.036653 9 1 0 -2.117345 -0.699212 1.033705 10 1 0 -2.244041 -1.566117 -0.482803 11 6 0 -2.689097 0.540921 -0.640834 12 1 0 -2.501411 0.624197 -1.711918 13 1 0 -3.760053 0.406990 -0.495956 14 1 0 -2.401208 1.486359 -0.180487 15 8 0 0.880806 1.572443 -0.383487 16 8 0 1.892731 0.902493 -1.253102 17 1 0 2.193829 0.181133 -0.680444 18 1 0 -0.201598 -0.480558 -1.333013 19 8 0 0.125863 -1.698303 0.315226 20 8 0 1.536826 -1.714458 0.120421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089007 0.000000 3 H 1.089147 1.773517 0.000000 4 H 1.095955 1.767365 1.758707 0.000000 5 C 1.488050 2.130214 2.137306 2.139513 0.000000 6 H 4.322741 5.265151 4.702603 4.033012 3.528412 7 C 2.615265 3.483964 2.783632 3.087972 1.493412 8 C 3.243633 4.031919 2.900672 3.932019 2.531398 9 H 2.964984 3.771744 2.291509 3.610285 2.789860 10 H 4.208358 5.069900 3.834622 4.757902 3.443393 11 C 3.841429 4.293111 3.571880 4.770812 3.051011 12 H 4.481705 4.903317 4.416890 5.367982 3.396101 13 H 4.644315 5.064587 4.172049 5.580390 4.051369 14 H 3.353176 3.556657 3.172913 4.395012 2.752656 15 O 2.397675 2.547068 3.274786 2.910030 1.326016 16 O 3.508620 3.833023 4.404883 3.658636 2.354901 17 H 3.281602 3.790090 4.158129 3.173413 2.324378 18 H 3.494164 4.234471 3.812024 3.939407 2.113115 19 O 3.041739 4.091706 3.104318 3.044037 2.421337 20 O 3.417984 4.364383 3.843497 3.071976 2.795479 6 7 8 9 10 6 H 0.000000 7 C 2.781093 0.000000 8 C 3.984678 1.526927 0.000000 9 H 4.405883 2.149127 1.091116 0.000000 10 H 3.952676 2.131632 1.090827 1.751392 0.000000 11 C 5.198177 2.528820 1.522653 2.160766 2.159318 12 H 5.212931 2.777913 2.169612 3.072029 2.524764 13 H 6.055032 3.473620 2.160263 2.502407 2.488296 14 H 5.581725 2.807862 2.170848 2.516259 3.071433 15 O 4.003068 2.443162 3.576091 4.019671 4.430021 16 O 3.334013 2.874133 4.282752 4.886272 4.878553 17 H 2.599812 2.726738 4.240141 4.722238 4.773535 18 H 2.721411 1.093035 2.156475 3.052744 2.464318 19 O 1.873803 1.438603 2.335781 2.558589 2.504151 20 O 0.962969 2.331636 3.626629 3.900997 3.831559 11 12 13 14 15 11 C 0.000000 12 H 1.090588 0.000000 13 H 1.088979 1.763497 0.000000 14 H 1.090254 1.760297 1.763808 0.000000 15 O 3.724845 3.755435 4.786283 3.289412 0.000000 16 O 4.636674 4.426787 5.724750 4.464226 1.493002 17 H 4.896323 4.827580 5.961021 4.802910 1.935964 18 H 2.776720 2.579378 3.761782 3.167863 2.507591 19 O 3.721851 4.050418 4.493398 4.095594 3.428690 20 O 4.850223 5.013395 5.739111 5.083689 3.389396 16 17 18 19 20 16 O 0.000000 17 H 0.968999 0.000000 18 H 2.511062 2.569388 0.000000 19 O 3.513633 2.966500 2.075289 0.000000 20 O 2.976856 2.160163 2.580136 1.424439 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213767 -0.840845 1.882389 2 1 0 -0.290783 -1.887890 2.171705 3 1 0 0.683541 -0.414315 2.328653 4 1 0 -1.071853 -0.308367 2.308152 5 6 0 -0.190041 -0.708853 0.400395 6 1 0 -1.664379 2.297404 -0.712452 7 6 0 0.395940 0.477152 -0.292640 8 6 0 1.901088 0.631756 -0.087379 9 1 0 2.106549 0.766976 0.975652 10 1 0 2.214772 1.548879 -0.587770 11 6 0 2.677339 -0.559860 -0.631399 12 1 0 2.482785 -0.704402 -1.694714 13 1 0 3.748071 -0.409006 -0.502357 14 1 0 2.401118 -1.480513 -0.116859 15 8 0 -0.881366 -1.605520 -0.289805 16 8 0 -1.905345 -0.993750 -1.187725 17 1 0 -2.208740 -0.244105 -0.653926 18 1 0 0.176030 0.400322 -1.360564 19 8 0 -0.150474 1.705401 0.219622 20 8 0 -1.562874 1.698734 0.034943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7527209 1.3148286 1.0572720 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 509.4170310729 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 = 509.4048771180 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.02D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-14-f035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003096 0.000872 -0.000306 Ang= 0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7630 S= 0.5065 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) = -497.844149291 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7631 S= 0.5065 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7631, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024116 -0.000085954 0.000030018 2 1 0.000005107 -0.000021509 0.000003123 3 1 0.000032786 -0.000011723 -0.000017480 4 1 -0.000015514 0.000007200 -0.000017999 5 6 0.000238844 0.000384907 0.000126580 6 1 -0.000115888 0.000109185 0.000097285 7 6 -0.000007829 -0.000099563 -0.000096991 8 6 0.000006414 -0.000024548 0.000000547 9 1 0.000013973 0.000012001 -0.000023674 10 1 -0.000009321 0.000021142 0.000012076 11 6 -0.000035740 0.000034544 -0.000021972 12 1 -0.000007351 0.000006048 0.000022798 13 1 0.000012698 0.000007167 -0.000009484 14 1 -0.000010407 -0.000032972 -0.000014320 15 8 -0.006209186 0.003788391 0.005081564 16 8 0.006067520 -0.003967227 -0.005106488 17 1 -0.000001953 -0.000021563 -0.000031666 18 1 0.000022390 -0.000033750 0.000060267 19 8 -0.000432725 -0.000109074 0.000023172 20 8 0.000470297 0.000037300 -0.000117356 ------------------------------------------------------------------- Cartesian Forces: Max 0.006209186 RMS 0.001623244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008893111 RMS 0.000956052 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -6.59D-06 DEPred=-5.07D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.5706D-01 8.1757D-02 Trust test= 1.30D+00 RLast= 2.73D-02 DXMaxT set to 3.31D-01 ITU= 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00256 0.00298 0.00422 0.00645 0.00684 Eigenvalues --- 0.00818 0.01041 0.01392 0.03535 0.04606 Eigenvalues --- 0.04802 0.05044 0.05464 0.05525 0.06338 Eigenvalues --- 0.07226 0.07320 0.08196 0.08548 0.12113 Eigenvalues --- 0.15247 0.15952 0.16000 0.16000 0.16001 Eigenvalues --- 0.16026 0.16206 0.17187 0.19622 0.19921 Eigenvalues --- 0.21040 0.22539 0.24988 0.25595 0.28803 Eigenvalues --- 0.29617 0.31901 0.32282 0.33431 0.33974 Eigenvalues --- 0.34035 0.34108 0.34122 0.34161 0.34186 Eigenvalues --- 0.34211 0.34287 0.36091 0.39611 0.49587 Eigenvalues --- 0.51030 0.53111 0.583161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.54534726D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40356 -0.37990 -0.02366 Iteration 1 RMS(Cart)= 0.00509882 RMS(Int)= 0.00000859 Iteration 2 RMS(Cart)= 0.00001385 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05793 -0.00002 -0.00006 -0.00005 -0.00011 2.05781 R2 2.05819 -0.00003 -0.00003 -0.00007 -0.00011 2.05808 R3 2.07106 -0.00002 -0.00007 -0.00006 -0.00013 2.07093 R4 2.81201 -0.00002 -0.00036 -0.00002 -0.00038 2.81162 R5 2.82214 0.00013 -0.00001 0.00090 0.00089 2.82303 R6 2.50581 -0.00017 -0.00037 -0.00063 -0.00100 2.50481 R7 1.81975 -0.00016 0.00002 -0.00030 -0.00029 1.81946 R8 2.88547 0.00002 -0.00032 0.00001 -0.00031 2.88517 R9 2.06554 -0.00006 -0.00011 -0.00011 -0.00023 2.06531 R10 2.71856 -0.00006 -0.00037 -0.00039 -0.00076 2.71781 R11 2.06191 -0.00003 -0.00003 -0.00005 -0.00008 2.06183 R12 2.06136 -0.00002 -0.00006 -0.00004 -0.00010 2.06127 R13 2.87740 0.00004 -0.00039 0.00016 -0.00023 2.87717 R14 2.06091 -0.00002 -0.00007 -0.00005 -0.00012 2.06079 R15 2.05787 -0.00001 -0.00003 -0.00004 -0.00007 2.05781 R16 2.06028 -0.00004 -0.00009 -0.00012 -0.00021 2.06007 R17 2.82137 0.00889 0.00000 0.00000 0.00000 2.82137 R18 1.83114 0.00000 -0.00004 0.00002 -0.00002 1.83112 R19 2.69180 0.00035 0.00029 0.00079 0.00108 2.69288 A1 1.90280 0.00001 0.00030 0.00025 0.00055 1.90335 A2 1.88447 0.00000 0.00013 -0.00002 0.00011 1.88458 A3 1.92943 0.00002 -0.00005 0.00028 0.00023 1.92967 A4 1.87088 0.00000 0.00001 -0.00016 -0.00015 1.87073 A5 1.93927 -0.00001 -0.00034 -0.00011 -0.00046 1.93882 A6 1.93509 -0.00002 -0.00003 -0.00024 -0.00027 1.93482 A7 2.13989 -0.00008 -0.00059 -0.00084 -0.00143 2.13847 A8 2.03767 0.00022 0.00086 0.00140 0.00226 2.03993 A9 2.09444 -0.00014 -0.00029 -0.00064 -0.00093 2.09351 A10 1.98757 0.00004 -0.00012 0.00010 -0.00002 1.98754 A11 1.89509 0.00000 -0.00021 -0.00002 -0.00023 1.89486 A12 1.94310 -0.00006 -0.00039 -0.00007 -0.00046 1.94263 A13 1.91429 -0.00001 0.00041 -0.00011 0.00030 1.91459 A14 1.81326 0.00004 0.00019 0.00036 0.00055 1.81380 A15 1.90869 -0.00002 0.00016 -0.00027 -0.00011 1.90857 A16 1.90618 -0.00002 -0.00017 -0.00021 -0.00037 1.90581 A17 1.88276 0.00000 0.00004 0.00015 0.00019 1.88295 A18 1.95548 0.00003 -0.00004 0.00019 0.00015 1.95563 A19 1.86353 0.00001 0.00022 -0.00002 0.00020 1.86373 A20 1.92738 0.00000 -0.00010 0.00007 -0.00003 1.92735 A21 1.92567 -0.00002 0.00006 -0.00018 -0.00012 1.92555 A22 1.94027 0.00001 -0.00010 0.00012 0.00002 1.94029 A23 1.92891 0.00001 -0.00019 0.00005 -0.00013 1.92878 A24 1.94236 0.00000 0.00002 -0.00001 0.00001 1.94237 A25 1.88525 -0.00001 0.00009 -0.00006 0.00003 1.88528 A26 1.87866 0.00000 0.00007 -0.00008 -0.00001 1.87865 A27 1.88616 0.00000 0.00011 -0.00002 0.00009 1.88625 A28 1.97527 0.00003 -0.00038 0.00055 0.00016 1.97543 A29 1.77260 0.00005 0.00043 0.00027 0.00070 1.77330 A30 1.90334 -0.00028 -0.00037 -0.00111 -0.00149 1.90186 A31 1.77443 -0.00018 -0.00001 -0.00135 -0.00135 1.77308 D1 -2.73810 -0.00002 0.00032 0.00061 0.00094 -2.73717 D2 0.56386 0.00001 0.00043 0.00124 0.00167 0.56553 D3 -0.62296 0.00000 0.00043 0.00105 0.00148 -0.62147 D4 2.67901 0.00003 0.00054 0.00167 0.00221 2.68122 D5 1.45576 -0.00002 0.00021 0.00061 0.00082 1.45658 D6 -1.52546 0.00001 0.00032 0.00124 0.00156 -1.52391 D7 1.13190 0.00003 0.00217 0.00463 0.00679 1.13870 D8 -3.01317 0.00005 0.00246 0.00454 0.00700 -3.00616 D9 -0.91099 -0.00001 0.00228 0.00415 0.00643 -0.90456 D10 -2.17510 0.00003 0.00216 0.00416 0.00632 -2.16879 D11 -0.03699 0.00005 0.00245 0.00407 0.00653 -0.03046 D12 2.06519 -0.00001 0.00227 0.00368 0.00595 2.07114 D13 2.14697 -0.00006 -0.00224 -0.00623 -0.00847 2.13850 D14 -0.83866 -0.00003 -0.00210 -0.00560 -0.00770 -0.84636 D15 -1.07200 0.00001 -0.00035 0.00174 0.00139 -1.07061 D16 -3.09118 0.00001 -0.00054 0.00179 0.00125 -3.08993 D17 1.06915 0.00002 -0.00062 0.00180 0.00119 1.07033 D18 3.08364 0.00000 -0.00030 0.00177 0.00147 3.08512 D19 1.06447 0.00000 -0.00049 0.00182 0.00133 1.06580 D20 -1.05839 0.00000 -0.00057 0.00184 0.00127 -1.05712 D21 1.04481 0.00000 -0.00077 0.00195 0.00118 1.04599 D22 -0.97437 0.00000 -0.00096 0.00200 0.00104 -0.97333 D23 -3.09722 0.00000 -0.00104 0.00201 0.00097 -3.09625 D24 -1.03254 0.00006 0.00141 0.00119 0.00261 -1.02993 D25 3.10435 0.00002 0.00166 0.00088 0.00254 3.10689 D26 1.06161 0.00001 0.00101 0.00095 0.00196 1.06357 D27 1.01528 0.00000 -0.00109 -0.00122 -0.00231 1.01297 D28 3.10862 0.00000 -0.00116 -0.00118 -0.00235 3.10627 D29 -1.07872 0.00000 -0.00113 -0.00118 -0.00231 -1.08103 D30 -3.13883 0.00000 -0.00140 -0.00130 -0.00271 -3.14154 D31 -1.04549 0.00000 -0.00148 -0.00127 -0.00275 -1.04824 D32 1.05036 0.00000 -0.00144 -0.00127 -0.00271 1.04765 D33 -1.08276 -0.00001 -0.00116 -0.00140 -0.00256 -1.08532 D34 1.01058 -0.00001 -0.00123 -0.00137 -0.00260 1.00798 D35 3.10643 -0.00001 -0.00120 -0.00137 -0.00256 3.10386 D36 -0.63421 0.00005 0.00360 0.00222 0.00582 -0.62839 D37 -1.82015 0.00004 -0.00689 0.00837 0.00148 -1.81867 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.015701 0.001800 NO RMS Displacement 0.005102 0.001200 NO Predicted change in Energy=-2.415514D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228093 0.932229 1.833019 2 1 0 0.314075 1.992570 2.065586 3 1 0 -0.666105 0.534751 2.311077 4 1 0 1.088174 0.417845 2.276457 5 6 0 0.186414 0.721883 0.360705 6 1 0 1.627115 -2.350957 -0.587823 7 6 0 -0.415652 -0.496334 -0.259896 8 6 0 -1.920593 -0.624144 -0.036672 9 1 0 -2.119733 -0.694958 1.033735 10 1 0 -2.246316 -1.565739 -0.480624 11 6 0 -2.689526 0.541011 -0.644336 12 1 0 -2.499112 0.622931 -1.714978 13 1 0 -3.760763 0.406858 -0.502025 14 1 0 -2.403110 1.487041 -0.184546 15 8 0 0.874880 1.573521 -0.386052 16 8 0 1.890875 0.906596 -1.253244 17 1 0 2.192690 0.185530 -0.680616 18 1 0 -0.202057 -0.482666 -1.331649 19 8 0 0.123227 -1.697937 0.318194 20 8 0 1.535169 -1.711536 0.126113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088947 0.000000 3 H 1.089091 1.773769 0.000000 4 H 1.095887 1.767331 1.758511 0.000000 5 C 1.487848 2.130156 2.136763 2.139092 0.000000 6 H 4.312429 5.256509 4.689327 4.020052 3.523871 7 C 2.614477 3.483534 2.781324 3.087118 1.493881 8 C 3.245750 4.032421 2.903223 3.935605 2.531635 9 H 2.966291 3.769741 2.292776 3.615710 2.789037 10 H 4.208977 5.069552 3.834413 4.759719 3.443723 11 C 3.847446 4.297944 3.581722 4.776737 3.051861 12 H 4.485710 4.907402 4.424569 5.370497 3.395630 13 H 4.651819 5.070642 4.184114 5.588585 4.052623 14 H 3.361787 3.563951 3.186248 4.403270 2.754706 15 O 2.398722 2.549635 3.275391 2.910333 1.325489 16 O 3.505784 3.831485 4.402363 3.652670 2.354599 17 H 3.276516 3.786320 4.152697 3.165155 2.323180 18 H 3.493147 4.234902 3.810502 3.936247 2.113269 19 O 3.037016 4.087744 3.095081 3.040140 2.421018 20 O 3.407560 4.355805 3.829553 3.059092 2.792078 6 7 8 9 10 6 H 0.000000 7 C 2.778499 0.000000 8 C 3.983953 1.526765 0.000000 9 H 4.405752 2.148680 1.091075 0.000000 10 H 3.953672 2.131591 1.090776 1.751447 0.000000 11 C 5.196158 2.528712 1.522530 2.160603 2.159081 12 H 5.209629 2.776837 2.169468 3.071838 2.525434 13 H 6.053275 3.473349 2.160034 2.503105 2.486996 14 H 5.579926 2.808816 2.170666 2.515081 3.071110 15 O 4.001012 2.442476 3.573019 4.016156 4.427840 16 O 3.335268 2.876633 4.283748 4.886740 4.881161 17 H 2.600433 2.728624 4.241383 4.723479 4.776161 18 H 2.718392 1.092915 2.156466 3.052473 2.465013 19 O 1.873227 1.438203 2.335843 2.559070 2.504061 20 O 0.962817 2.330541 3.626459 3.900708 3.832625 11 12 13 14 15 11 C 0.000000 12 H 1.090524 0.000000 13 H 1.088944 1.763437 0.000000 14 H 1.090145 1.760149 1.763749 0.000000 15 O 3.719917 3.748799 4.781605 3.285317 0.000000 16 O 4.635137 4.423307 5.723206 4.462885 1.493002 17 H 4.895275 4.824338 5.960242 4.802228 1.936469 18 H 2.776295 2.577935 3.760841 3.168632 2.506362 19 O 3.721684 4.049306 4.493139 4.096244 3.429779 20 O 4.849289 5.011465 5.738384 5.083055 3.389675 16 17 18 19 20 16 O 0.000000 17 H 0.968985 0.000000 18 H 2.513277 2.570047 0.000000 19 O 3.518180 2.971152 2.074771 0.000000 20 O 2.980566 2.163794 2.579369 1.425012 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226079 -0.822661 1.887394 2 1 0 -0.303522 -1.866815 2.186646 3 1 0 0.667482 -0.389859 2.334997 4 1 0 -1.087717 -0.287191 2.301906 5 6 0 -0.192642 -0.705141 0.404572 6 1 0 -1.659289 2.292111 -0.728164 7 6 0 0.397973 0.475622 -0.294465 8 6 0 1.902986 0.627371 -0.087290 9 1 0 2.106534 0.766770 0.975527 10 1 0 2.220028 1.541326 -0.591237 11 6 0 2.677309 -0.568516 -0.624296 12 1 0 2.482563 -0.718955 -1.686692 13 1 0 3.748217 -0.418453 -0.496092 14 1 0 2.399677 -1.485635 -0.104460 15 8 0 -0.878514 -1.606722 -0.283652 16 8 0 -1.903151 -1.002574 -1.185972 17 1 0 -2.207405 -0.248940 -0.658337 18 1 0 0.179562 0.393073 -1.362147 19 8 0 -0.146696 1.707574 0.209576 20 8 0 -1.559565 1.699537 0.024118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7525634 1.3153189 1.0577530 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 509.4671375140 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 = 509.4549786215 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.02D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-14-f035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003343 0.001256 0.000693 Ang= 0.42 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7631 S= 0.5065 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) = -497.844151900 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7632, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019822 0.000007436 0.000046848 2 1 -0.000000809 0.000014115 0.000021681 3 1 0.000011811 0.000002313 0.000027341 4 1 0.000024466 -0.000008148 0.000000494 5 6 0.000026114 0.000097679 -0.000053390 6 1 0.000036475 -0.000008608 0.000003042 7 6 0.000042703 0.000000329 0.000008927 8 6 0.000003600 -0.000025171 0.000030593 9 1 -0.000026985 -0.000010238 0.000001786 10 1 -0.000003795 -0.000024588 0.000000975 11 6 -0.000058638 0.000033649 -0.000034192 12 1 -0.000010281 0.000003571 -0.000021047 13 1 -0.000010613 0.000021931 -0.000002048 14 1 0.000006779 0.000027002 0.000005639 15 8 -0.006456204 0.004136931 0.005485812 16 8 0.006418195 -0.004241851 -0.005473393 17 1 -0.000028666 0.000025285 0.000022211 18 1 0.000002098 -0.000010656 -0.000049250 19 8 -0.000080590 0.000006885 0.000026998 20 8 0.000124161 -0.000047864 -0.000049028 ------------------------------------------------------------------- Cartesian Forces: Max 0.006456204 RMS 0.001722882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009397294 RMS 0.001008348 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -2.61D-06 DEPred=-2.42D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 5.5706D-01 6.9905D-02 Trust test= 1.08D+00 RLast= 2.33D-02 DXMaxT set to 3.31D-01 ITU= 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00255 0.00311 0.00405 0.00510 0.00673 Eigenvalues --- 0.00816 0.01165 0.01397 0.03538 0.04645 Eigenvalues --- 0.04800 0.05088 0.05465 0.05526 0.06316 Eigenvalues --- 0.07216 0.07329 0.08197 0.08634 0.12121 Eigenvalues --- 0.15843 0.15964 0.16000 0.16003 0.16009 Eigenvalues --- 0.16164 0.16308 0.17165 0.19168 0.19976 Eigenvalues --- 0.21424 0.22339 0.24985 0.26355 0.28603 Eigenvalues --- 0.29584 0.32148 0.32282 0.33436 0.33969 Eigenvalues --- 0.34030 0.34102 0.34121 0.34159 0.34202 Eigenvalues --- 0.34229 0.34342 0.36516 0.39131 0.49807 Eigenvalues --- 0.51053 0.54314 0.571101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.09560397D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96462 0.14331 -0.10757 -0.00036 Iteration 1 RMS(Cart)= 0.00228836 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05781 0.00002 -0.00001 0.00004 0.00002 2.05783 R2 2.05808 0.00000 -0.00001 -0.00001 -0.00001 2.05807 R3 2.07093 0.00002 -0.00002 0.00005 0.00003 2.07096 R4 2.81162 0.00010 -0.00008 0.00025 0.00017 2.81179 R5 2.82303 0.00005 -0.00004 0.00037 0.00033 2.82336 R6 2.50481 -0.00011 -0.00006 -0.00040 -0.00045 2.50436 R7 1.81946 0.00001 0.00001 -0.00004 -0.00003 1.81943 R8 2.88517 0.00009 -0.00006 0.00024 0.00019 2.88535 R9 2.06531 0.00005 -0.00003 0.00012 0.00009 2.06540 R10 2.71781 0.00006 -0.00007 -0.00002 -0.00009 2.71772 R11 2.06183 0.00001 -0.00001 0.00002 0.00001 2.06184 R12 2.06127 0.00002 -0.00002 0.00005 0.00004 2.06131 R13 2.87717 0.00012 -0.00009 0.00037 0.00028 2.87745 R14 2.06079 0.00002 -0.00002 0.00004 0.00003 2.06082 R15 2.05781 0.00001 -0.00001 0.00001 0.00001 2.05781 R16 2.06007 0.00003 -0.00002 0.00005 0.00003 2.06010 R17 2.82137 0.00940 0.00000 0.00000 0.00000 2.82137 R18 1.83112 -0.00001 -0.00001 -0.00004 -0.00005 1.83106 R19 2.69288 0.00017 0.00005 0.00049 0.00055 2.69343 A1 1.90335 -0.00002 0.00005 0.00003 0.00008 1.90343 A2 1.88458 -0.00001 0.00003 -0.00008 -0.00005 1.88453 A3 1.92967 0.00002 -0.00002 0.00019 0.00017 1.92984 A4 1.87073 -0.00001 0.00001 -0.00012 -0.00011 1.87062 A5 1.93882 0.00004 -0.00007 0.00021 0.00014 1.93896 A6 1.93482 -0.00003 0.00000 -0.00024 -0.00024 1.93458 A7 2.13847 0.00007 -0.00009 -0.00009 -0.00018 2.13828 A8 2.03993 0.00003 0.00013 0.00048 0.00062 2.04055 A9 2.09351 -0.00010 -0.00004 -0.00062 -0.00067 2.09285 A10 1.98754 -0.00003 -0.00001 -0.00010 -0.00011 1.98743 A11 1.89486 0.00002 -0.00005 0.00001 -0.00005 1.89481 A12 1.94263 0.00000 -0.00010 0.00013 0.00003 1.94266 A13 1.91459 -0.00002 0.00010 -0.00027 -0.00018 1.91442 A14 1.81380 0.00005 0.00006 0.00041 0.00047 1.81428 A15 1.90857 -0.00002 0.00002 -0.00018 -0.00016 1.90841 A16 1.90581 0.00001 -0.00003 0.00010 0.00007 1.90588 A17 1.88295 0.00000 0.00000 0.00001 0.00001 1.88296 A18 1.95563 0.00000 0.00000 0.00004 0.00004 1.95566 A19 1.86373 -0.00001 0.00005 -0.00012 -0.00008 1.86366 A20 1.92735 -0.00001 -0.00003 0.00000 -0.00003 1.92732 A21 1.92555 0.00000 0.00001 -0.00004 -0.00003 1.92552 A22 1.94029 0.00001 -0.00003 0.00007 0.00004 1.94033 A23 1.92878 0.00003 -0.00003 0.00014 0.00011 1.92889 A24 1.94237 0.00000 0.00000 0.00001 0.00001 1.94238 A25 1.88528 -0.00002 0.00002 -0.00008 -0.00006 1.88522 A26 1.87865 -0.00001 0.00002 -0.00006 -0.00004 1.87861 A27 1.88625 -0.00001 0.00002 -0.00008 -0.00006 1.88619 A28 1.97543 -0.00012 -0.00010 -0.00041 -0.00051 1.97492 A29 1.77330 -0.00008 0.00011 -0.00040 -0.00029 1.77301 A30 1.90186 0.00009 -0.00005 0.00009 0.00004 1.90190 A31 1.77308 0.00006 0.00008 0.00008 0.00016 1.77324 D1 -2.73717 -0.00002 0.00003 -0.00008 -0.00005 -2.73722 D2 0.56553 0.00001 0.00007 0.00156 0.00164 0.56716 D3 -0.62147 0.00000 0.00003 0.00023 0.00026 -0.62121 D4 2.68122 0.00002 0.00008 0.00187 0.00195 2.68317 D5 1.45658 0.00000 0.00000 0.00006 0.00006 1.45664 D6 -1.52391 0.00002 0.00005 0.00169 0.00174 -1.52216 D7 1.13870 0.00003 0.00028 0.00280 0.00308 1.14178 D8 -3.00616 0.00000 0.00036 0.00239 0.00275 -3.00341 D9 -0.90456 -0.00001 0.00029 0.00225 0.00253 -0.90203 D10 -2.16879 0.00002 0.00025 0.00121 0.00146 -2.16732 D11 -0.03046 -0.00001 0.00033 0.00080 0.00113 -0.02933 D12 2.07114 -0.00003 0.00025 0.00066 0.00092 2.07206 D13 2.13850 -0.00003 -0.00029 -0.00309 -0.00338 2.13512 D14 -0.84636 -0.00002 -0.00024 -0.00154 -0.00178 -0.84814 D15 -1.07061 -0.00001 -0.00010 0.00131 0.00121 -1.06940 D16 -3.08993 0.00000 -0.00014 0.00139 0.00125 -3.08868 D17 1.07033 0.00000 -0.00016 0.00141 0.00125 1.07159 D18 3.08512 0.00000 -0.00009 0.00157 0.00148 3.08659 D19 1.06580 0.00000 -0.00013 0.00166 0.00152 1.06732 D20 -1.05712 0.00000 -0.00015 0.00167 0.00152 -1.05560 D21 1.04599 0.00001 -0.00019 0.00169 0.00149 1.04748 D22 -0.97333 0.00001 -0.00023 0.00177 0.00154 -0.97179 D23 -3.09625 0.00001 -0.00025 0.00179 0.00154 -3.09471 D24 -1.02993 -0.00003 0.00041 -0.00182 -0.00142 -1.03135 D25 3.10689 -0.00002 0.00044 -0.00203 -0.00159 3.10530 D26 1.06357 -0.00001 0.00029 -0.00185 -0.00156 1.06200 D27 1.01297 0.00000 -0.00018 0.00082 0.00063 1.01361 D28 3.10627 0.00000 -0.00020 0.00085 0.00065 3.10692 D29 -1.08103 0.00000 -0.00019 0.00084 0.00065 -1.08038 D30 -3.14154 0.00001 -0.00024 0.00098 0.00074 -3.14080 D31 -1.04824 0.00001 -0.00026 0.00101 0.00076 -1.04748 D32 1.04765 0.00001 -0.00025 0.00101 0.00076 1.04840 D33 -1.08532 0.00000 -0.00020 0.00081 0.00061 -1.08471 D34 1.00798 0.00000 -0.00021 0.00084 0.00063 1.00861 D35 3.10386 0.00000 -0.00020 0.00083 0.00063 3.10450 D36 -0.62839 -0.00001 0.00076 0.00278 0.00354 -0.62485 D37 -1.81867 -0.00002 -0.00193 -0.00130 -0.00324 -1.82190 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.007140 0.001800 NO RMS Displacement 0.002288 0.001200 NO Predicted change in Energy=-5.310779D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230063 0.931484 1.834012 2 1 0 0.315049 1.991631 2.067886 3 1 0 -0.662456 0.531969 2.313491 4 1 0 1.091854 0.417734 2.274903 5 6 0 0.185799 0.722857 0.361439 6 1 0 1.626746 -2.353188 -0.586658 7 6 0 -0.415884 -0.495697 -0.259294 8 6 0 -1.921010 -0.623523 -0.036659 9 1 0 -2.120771 -0.692892 1.033733 10 1 0 -2.246315 -1.565843 -0.479430 11 6 0 -2.690006 0.540678 -0.646444 12 1 0 -2.499597 0.620754 -1.717240 13 1 0 -3.761268 0.406885 -0.503954 14 1 0 -2.403584 1.487535 -0.188324 15 8 0 0.872828 1.574649 -0.386042 16 8 0 1.889766 0.907751 -1.252149 17 1 0 2.189828 0.185984 -0.679530 18 1 0 -0.202043 -0.481981 -1.331047 19 8 0 0.123370 -1.697110 0.318727 20 8 0 1.535376 -1.711182 0.125008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088959 0.000000 3 H 1.089083 1.773824 0.000000 4 H 1.095905 1.767323 1.758449 0.000000 5 C 1.487936 2.130364 2.136932 2.139014 0.000000 6 H 4.312706 5.257814 4.687797 4.019037 3.526652 7 C 2.614578 3.483795 2.781387 3.087035 1.494057 8 C 3.247240 4.033373 2.905568 3.937625 2.531771 9 H 2.967400 3.769530 2.294504 3.618696 2.788654 10 H 4.209643 5.070012 3.835339 4.760704 3.443891 11 C 3.851258 4.301535 3.587791 4.780360 3.052748 12 H 4.489875 4.912098 4.430548 5.373727 3.397452 13 H 4.655320 5.073671 4.190021 5.592402 4.053157 14 H 3.366768 3.568692 3.194325 4.407953 2.755336 15 O 2.399051 2.550835 3.275936 2.909820 1.325250 16 O 3.504221 3.831079 4.401004 3.649229 2.354009 17 H 3.273276 3.784633 4.148903 3.160368 2.321203 18 H 3.493164 4.235432 3.810870 3.935293 2.113425 19 O 3.035947 4.086944 3.092798 3.039269 2.421150 20 O 3.407084 4.356007 3.827747 3.057948 2.793171 6 7 8 9 10 6 H 0.000000 7 C 2.780248 0.000000 8 C 3.985074 1.526863 0.000000 9 H 4.407509 2.148824 1.091080 0.000000 10 H 3.953734 2.131701 1.090796 1.751418 0.000000 11 C 5.197344 2.528950 1.522680 2.160721 2.159209 12 H 5.210495 2.777396 2.169640 3.071974 2.525378 13 H 6.054382 3.473630 2.160244 2.503042 2.487436 14 H 5.581522 2.808771 2.170816 2.515485 3.071252 15 O 4.004565 2.441961 3.572053 4.014865 4.427241 16 O 3.338530 2.876012 4.283016 4.885870 4.880873 17 H 2.602514 2.725990 4.238818 4.721118 4.773709 18 H 2.720294 1.092964 2.156460 3.052570 2.465574 19 O 1.873579 1.438158 2.336318 2.560441 2.503936 20 O 0.962803 2.330774 3.627085 3.902578 3.832448 11 12 13 14 15 11 C 0.000000 12 H 1.090538 0.000000 13 H 1.088947 1.763411 0.000000 14 H 1.090160 1.760145 1.763726 0.000000 15 O 3.718964 3.749033 4.780420 3.283528 0.000000 16 O 4.634213 4.423254 5.722311 4.461023 1.493002 17 H 4.892819 4.822507 5.957782 4.799453 1.936237 18 H 2.775693 2.577581 3.760617 3.167269 2.505616 19 O 3.722141 4.049397 4.493775 4.096897 3.429693 20 O 4.849728 5.011268 5.739010 5.083835 3.390697 16 17 18 19 20 16 O 0.000000 17 H 0.968957 0.000000 18 H 2.512618 2.567431 0.000000 19 O 3.517543 2.968637 2.074653 0.000000 20 O 2.980095 2.162135 2.578693 1.425302 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230388 -0.820872 1.888261 2 1 0 -0.307075 -1.864652 2.189051 3 1 0 0.660931 -0.385728 2.338041 4 1 0 -1.094265 -0.286156 2.299118 5 6 0 -0.192670 -0.705546 0.405281 6 1 0 -1.658574 2.294423 -0.729879 7 6 0 0.398246 0.475372 -0.293616 8 6 0 1.903189 0.627313 -0.085359 9 1 0 2.106139 0.765638 0.977718 10 1 0 2.220301 1.541929 -0.588105 11 6 0 2.678288 -0.567857 -0.623267 12 1 0 2.484764 -0.716828 -1.686107 13 1 0 3.749062 -0.417997 -0.493686 14 1 0 2.400143 -1.485763 -0.105066 15 8 0 -0.876233 -1.607604 -0.284154 16 8 0 -1.900834 -1.003812 -1.186753 17 1 0 -2.204015 -0.249326 -0.659771 18 1 0 0.180819 0.392406 -1.361517 19 8 0 -0.147491 1.707240 0.209347 20 8 0 -1.560220 1.699375 0.020610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7521115 1.3153103 1.0578565 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 509.4576504745 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 = 509.4454945635 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-14-f035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000254 0.000571 -0.000143 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7631 S= 0.5066 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) = -497.844152280 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7632, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018706 0.000013520 0.000023552 2 1 -0.000003640 0.000008085 0.000006226 3 1 0.000002265 -0.000000446 0.000013602 4 1 0.000020452 -0.000000883 -0.000003242 5 6 -0.000064996 -0.000035505 -0.000007309 6 1 -0.000012754 0.000007609 -0.000013196 7 6 0.000041688 0.000024673 -0.000040054 8 6 0.000015310 -0.000031982 0.000039809 9 1 -0.000025239 0.000000450 0.000005196 10 1 0.000000990 -0.000012562 -0.000004428 11 6 -0.000003542 0.000014529 -0.000016742 12 1 -0.000003107 -0.000005744 -0.000009885 13 1 -0.000002669 0.000004761 0.000007028 14 1 0.000009216 0.000014314 0.000006567 15 8 -0.006468977 0.004288175 0.005533559 16 8 0.006507685 -0.004235151 -0.005554962 17 1 0.000036275 -0.000030616 -0.000009574 18 1 -0.000011705 0.000000621 -0.000012048 19 8 -0.000007071 -0.000045858 0.000010970 20 8 -0.000011477 0.000022009 0.000024932 ------------------------------------------------------------------- Cartesian Forces: Max 0.006507685 RMS 0.001741757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009590242 RMS 0.001028419 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -3.80D-07 DEPred=-5.31D-07 R= 7.16D-01 Trust test= 7.16D-01 RLast= 1.03D-02 DXMaxT set to 3.31D-01 ITU= 0 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00239 0.00315 0.00404 0.00511 0.00670 Eigenvalues --- 0.00857 0.01180 0.01430 0.03536 0.04711 Eigenvalues --- 0.04803 0.05113 0.05465 0.05525 0.06508 Eigenvalues --- 0.07199 0.07330 0.08191 0.08624 0.12143 Eigenvalues --- 0.15843 0.15968 0.16000 0.16004 0.16026 Eigenvalues --- 0.16165 0.16498 0.17334 0.19685 0.20119 Eigenvalues --- 0.21535 0.22144 0.24913 0.27314 0.29370 Eigenvalues --- 0.30302 0.32284 0.33391 0.33603 0.33952 Eigenvalues --- 0.34031 0.34092 0.34122 0.34187 0.34204 Eigenvalues --- 0.34268 0.34500 0.36457 0.39557 0.49774 Eigenvalues --- 0.51528 0.54198 0.590881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.99374639D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82684 0.27111 -0.18805 0.07937 0.01073 Iteration 1 RMS(Cart)= 0.00121830 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05783 0.00001 0.00000 0.00003 0.00002 2.05786 R2 2.05807 0.00000 0.00000 0.00001 0.00001 2.05807 R3 2.07096 0.00001 -0.00001 0.00004 0.00004 2.07100 R4 2.81179 0.00004 0.00002 0.00009 0.00011 2.81190 R5 2.82336 0.00001 0.00003 -0.00002 0.00001 2.82337 R6 2.50436 0.00007 0.00007 -0.00002 0.00005 2.50441 R7 1.81943 0.00000 -0.00003 0.00004 0.00001 1.81944 R8 2.88535 0.00001 0.00003 0.00002 0.00004 2.88540 R9 2.06540 0.00001 -0.00002 0.00005 0.00004 2.06544 R10 2.71772 0.00001 0.00003 0.00003 0.00006 2.71778 R11 2.06184 0.00001 -0.00001 0.00003 0.00002 2.06186 R12 2.06131 0.00001 0.00000 0.00004 0.00003 2.06134 R13 2.87745 0.00003 0.00002 0.00007 0.00010 2.87754 R14 2.06082 0.00001 0.00000 0.00002 0.00002 2.06084 R15 2.05781 0.00000 0.00000 0.00001 0.00000 2.05782 R16 2.06010 0.00002 -0.00001 0.00005 0.00005 2.06015 R17 2.82137 0.00959 0.00000 0.00000 0.00000 2.82137 R18 1.83106 0.00003 0.00001 0.00002 0.00003 1.83109 R19 2.69343 -0.00003 -0.00004 0.00011 0.00007 2.69350 A1 1.90343 -0.00001 -0.00003 0.00002 -0.00001 1.90342 A2 1.88453 0.00000 -0.00001 -0.00003 -0.00004 1.88449 A3 1.92984 0.00000 0.00001 0.00002 0.00002 1.92986 A4 1.87062 0.00000 0.00000 0.00002 0.00002 1.87064 A5 1.93896 0.00002 0.00001 0.00014 0.00015 1.93911 A6 1.93458 -0.00002 0.00002 -0.00017 -0.00014 1.93444 A7 2.13828 0.00001 0.00003 0.00001 0.00004 2.13833 A8 2.04055 -0.00004 -0.00009 0.00001 -0.00008 2.04046 A9 2.09285 0.00003 0.00009 -0.00010 -0.00001 2.09283 A10 1.98743 -0.00001 0.00006 -0.00017 -0.00011 1.98732 A11 1.89481 0.00000 0.00003 0.00004 0.00007 1.89488 A12 1.94266 0.00001 0.00002 0.00000 0.00003 1.94269 A13 1.91442 0.00000 -0.00003 0.00000 -0.00003 1.91439 A14 1.81428 -0.00001 -0.00005 0.00001 -0.00004 1.81424 A15 1.90841 0.00001 -0.00004 0.00012 0.00008 1.90849 A16 1.90588 0.00003 -0.00001 0.00020 0.00019 1.90607 A17 1.88296 0.00001 0.00001 0.00001 0.00002 1.88298 A18 1.95566 -0.00004 0.00003 -0.00021 -0.00018 1.95548 A19 1.86366 -0.00001 -0.00002 0.00002 0.00000 1.86366 A20 1.92732 0.00000 0.00002 -0.00008 -0.00006 1.92726 A21 1.92552 0.00001 -0.00003 0.00007 0.00005 1.92557 A22 1.94033 0.00000 0.00002 -0.00003 -0.00001 1.94032 A23 1.92889 0.00000 0.00002 -0.00001 0.00001 1.92890 A24 1.94238 0.00000 -0.00001 -0.00002 -0.00002 1.94236 A25 1.88522 0.00000 -0.00001 0.00002 0.00001 1.88523 A26 1.87861 0.00000 -0.00001 0.00004 0.00003 1.87864 A27 1.88619 0.00000 -0.00001 0.00000 -0.00001 1.88618 A28 1.97492 0.00012 0.00020 0.00000 0.00020 1.97512 A29 1.77301 0.00007 0.00004 0.00021 0.00025 1.77326 A30 1.90190 -0.00006 -0.00007 -0.00006 -0.00013 1.90177 A31 1.77324 -0.00002 -0.00013 0.00009 -0.00004 1.77320 D1 -2.73722 0.00000 0.00000 0.00048 0.00049 -2.73673 D2 0.56716 0.00000 -0.00020 0.00107 0.00087 0.56803 D3 -0.62121 0.00001 -0.00002 0.00061 0.00059 -0.62063 D4 2.68317 0.00001 -0.00023 0.00119 0.00097 2.68414 D5 1.45664 0.00001 0.00000 0.00061 0.00061 1.45725 D6 -1.52216 0.00001 -0.00020 0.00119 0.00099 -1.52117 D7 1.14178 0.00000 -0.00040 0.00109 0.00068 1.14246 D8 -3.00341 0.00000 -0.00039 0.00101 0.00062 -3.00279 D9 -0.90203 0.00001 -0.00041 0.00119 0.00078 -0.90125 D10 -2.16732 0.00000 -0.00021 0.00050 0.00029 -2.16703 D11 -0.02933 0.00000 -0.00019 0.00042 0.00022 -0.02911 D12 2.07206 0.00001 -0.00021 0.00060 0.00039 2.07244 D13 2.13512 0.00001 0.00026 -0.00046 -0.00019 2.13493 D14 -0.84814 0.00000 0.00007 0.00010 0.00017 -0.84797 D15 -1.06940 0.00001 0.00004 0.00089 0.00093 -1.06847 D16 -3.08868 0.00000 0.00007 0.00075 0.00082 -3.08786 D17 1.07159 0.00000 0.00008 0.00078 0.00086 1.07245 D18 3.08659 0.00001 -0.00001 0.00095 0.00094 3.08753 D19 1.06732 0.00000 0.00002 0.00082 0.00083 1.06815 D20 -1.05560 0.00000 0.00003 0.00085 0.00088 -1.05473 D21 1.04748 0.00001 0.00008 0.00080 0.00088 1.04836 D22 -0.97179 0.00000 0.00011 0.00066 0.00077 -0.97102 D23 -3.09471 0.00000 0.00012 0.00070 0.00081 -3.09390 D24 -1.03135 0.00001 0.00029 0.00042 0.00072 -1.03063 D25 3.10530 0.00002 0.00023 0.00062 0.00086 3.10615 D26 1.06200 0.00002 0.00032 0.00056 0.00087 1.06287 D27 1.01361 0.00000 -0.00007 0.00133 0.00126 1.01486 D28 3.10692 0.00000 -0.00005 0.00132 0.00127 3.10819 D29 -1.08038 0.00000 -0.00006 0.00130 0.00125 -1.07913 D30 -3.14080 0.00001 -0.00005 0.00138 0.00133 -3.13947 D31 -1.04748 0.00001 -0.00003 0.00137 0.00134 -1.04614 D32 1.04840 0.00001 -0.00004 0.00136 0.00132 1.04972 D33 -1.08471 0.00001 -0.00008 0.00140 0.00132 -1.08338 D34 1.00861 0.00001 -0.00006 0.00139 0.00133 1.00994 D35 3.10450 0.00000 -0.00007 0.00138 0.00131 3.10581 D36 -0.62485 -0.00001 -0.00084 -0.00156 -0.00240 -0.62725 D37 -1.82190 0.00003 0.00221 0.00000 0.00220 -1.81970 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004642 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-1.512418D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230597 0.930787 1.834406 2 1 0 0.315039 1.990918 2.068604 3 1 0 -0.661273 0.530495 2.314452 4 1 0 1.093116 0.417495 2.274459 5 6 0 0.185578 0.722604 0.361734 6 1 0 1.626706 -2.351311 -0.587112 7 6 0 -0.416223 -0.495836 -0.259120 8 6 0 -1.921395 -0.623364 -0.036471 9 1 0 -2.121435 -0.691812 1.033939 10 1 0 -2.246782 -1.565999 -0.478552 11 6 0 -2.690045 0.540565 -0.647334 12 1 0 -2.500434 0.618942 -1.718409 13 1 0 -3.761295 0.407792 -0.503785 14 1 0 -2.402534 1.487877 -0.190780 15 8 0 0.872472 1.574545 -0.385745 16 8 0 1.889160 0.908048 -1.252453 17 1 0 2.191221 0.187335 -0.679530 18 1 0 -0.202421 -0.482095 -1.330901 19 8 0 0.122759 -1.697402 0.318911 20 8 0 1.534933 -1.711089 0.126115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088971 0.000000 3 H 1.089086 1.773827 0.000000 4 H 1.095926 1.767326 1.758479 0.000000 5 C 1.487996 2.130443 2.137093 2.138980 0.000000 6 H 4.311036 5.256258 4.686013 4.017411 3.525069 7 C 2.614667 3.483819 2.781488 3.087280 1.494062 8 C 3.247559 4.033293 2.906223 3.938408 2.531705 9 H 2.967428 3.768817 2.294738 3.619777 2.788322 10 H 4.209647 5.069773 3.835361 4.761117 3.443858 11 C 3.852462 4.302369 3.590013 4.781666 3.052960 12 H 4.492024 4.914334 4.433317 5.375609 3.398882 13 H 4.655735 5.073458 4.191378 5.593214 4.052904 14 H 3.368251 3.569744 3.197618 4.409387 2.754857 15 O 2.399062 2.551064 3.276198 2.909319 1.325274 16 O 3.504290 3.831434 4.401143 3.648759 2.354184 17 H 3.273628 3.784866 4.149507 3.159883 2.322358 18 H 3.493266 4.235586 3.811099 3.935263 2.113493 19 O 3.035742 4.086821 3.091992 3.039498 2.421200 20 O 3.405738 4.355027 3.825811 3.056379 2.792693 6 7 8 9 10 6 H 0.000000 7 C 2.779194 0.000000 8 C 3.984724 1.526886 0.000000 9 H 4.407982 2.148990 1.091090 0.000000 10 H 3.953784 2.131747 1.090813 1.751441 0.000000 11 C 5.196240 2.528855 1.522731 2.160729 2.159302 12 H 5.209176 2.777803 2.169683 3.071992 2.524985 13 H 6.053936 3.473602 2.160300 2.502572 2.488019 14 H 5.579535 2.808064 2.170863 2.515949 3.071356 15 O 4.002719 2.441976 3.571903 4.014394 4.427344 16 O 3.336912 2.876176 4.283009 4.885899 4.881173 17 H 2.602295 2.728045 4.240798 4.723122 4.776028 18 H 2.718988 1.092984 2.156474 3.052714 2.465920 19 O 1.873587 1.438187 2.336327 2.561032 2.503586 20 O 0.962809 2.330719 3.627090 3.902832 3.832498 11 12 13 14 15 11 C 0.000000 12 H 1.090549 0.000000 13 H 1.088949 1.763425 0.000000 14 H 1.090185 1.760194 1.763742 0.000000 15 O 3.718746 3.750422 4.779858 3.281949 0.000000 16 O 4.633609 4.423712 5.721748 4.458922 1.493002 17 H 4.894136 4.824643 5.959189 4.799257 1.936430 18 H 2.775134 2.577461 3.760532 3.165622 2.505690 19 O 3.722096 4.049354 4.493834 4.096693 3.429905 20 O 4.849599 5.011536 5.739029 5.083055 3.390611 16 17 18 19 20 16 O 0.000000 17 H 0.968973 0.000000 18 H 2.512640 2.569424 0.000000 19 O 3.518200 2.971137 2.074752 0.000000 20 O 2.980907 2.164207 2.579093 1.425339 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232244 -0.818531 1.889090 2 1 0 -0.308842 -1.861987 2.191069 3 1 0 0.658357 -0.382465 2.339408 4 1 0 -1.096865 -0.283709 2.298294 5 6 0 -0.193072 -0.704944 0.405954 6 1 0 -1.657713 2.292318 -0.733063 7 6 0 0.398638 0.475066 -0.293815 8 6 0 1.903583 0.626427 -0.084986 9 1 0 2.106388 0.764692 0.978137 10 1 0 2.221282 1.540869 -0.587715 11 6 0 2.678202 -0.569248 -0.622607 12 1 0 2.485890 -0.717395 -1.685794 13 1 0 3.748962 -0.420556 -0.491557 14 1 0 2.398452 -1.487181 -0.105266 15 8 0 -0.876470 -1.607536 -0.282993 16 8 0 -1.900232 -1.004647 -1.187145 17 1 0 -2.205406 -0.250657 -0.660575 18 1 0 0.181699 0.391215 -1.361767 19 8 0 -0.146672 1.707691 0.207838 20 8 0 -1.559481 1.699772 0.019426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7518853 1.3152651 1.0579449 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 509.4483282774 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 = 509.4361720758 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-14-f035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000416 0.000199 0.000165 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 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) = -497.844152489 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7632, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003736 0.000005851 0.000007572 2 1 -0.000004098 0.000003516 0.000001082 3 1 0.000005540 -0.000003122 -0.000002279 4 1 0.000008024 0.000004373 -0.000004826 5 6 -0.000033779 -0.000047708 -0.000004653 6 1 -0.000003484 -0.000005249 -0.000006310 7 6 0.000004229 -0.000001414 0.000007839 8 6 0.000000974 -0.000002365 0.000013381 9 1 -0.000004494 0.000001345 -0.000001731 10 1 -0.000001046 -0.000000560 -0.000002621 11 6 -0.000003756 0.000001925 -0.000011155 12 1 -0.000002110 -0.000002873 -0.000000504 13 1 -0.000001604 0.000003348 0.000002668 14 1 0.000003545 -0.000000005 0.000002170 15 8 -0.006480656 0.004294056 0.005557981 16 8 0.006525180 -0.004274863 -0.005564235 17 1 -0.000008659 0.000009984 0.000003759 18 1 -0.000004521 -0.000000541 0.000002956 19 8 0.000041749 0.000012784 -0.000015057 20 8 -0.000037300 0.000001516 0.000013963 ------------------------------------------------------------------- Cartesian Forces: Max 0.006525180 RMS 0.001747142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009568816 RMS 0.001025923 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -2.09D-07 DEPred=-1.51D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 6.35D-03 DXMaxT set to 3.31D-01 ITU= 0 0 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00169 0.00295 0.00430 0.00514 0.00663 Eigenvalues --- 0.00813 0.01186 0.01455 0.03533 0.04712 Eigenvalues --- 0.04803 0.05138 0.05464 0.05524 0.06577 Eigenvalues --- 0.07202 0.07311 0.08158 0.08608 0.12172 Eigenvalues --- 0.15791 0.15968 0.16000 0.16003 0.16017 Eigenvalues --- 0.16111 0.16810 0.18131 0.19719 0.20138 Eigenvalues --- 0.20954 0.22938 0.25398 0.28329 0.29267 Eigenvalues --- 0.30763 0.32304 0.33441 0.33981 0.34016 Eigenvalues --- 0.34026 0.34099 0.34165 0.34193 0.34206 Eigenvalues --- 0.34278 0.34892 0.36548 0.40663 0.50008 Eigenvalues --- 0.51744 0.53719 0.585251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.91044408D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32152 -0.23810 -0.09573 -0.01794 0.03025 Iteration 1 RMS(Cart)= 0.00131350 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05786 0.00000 0.00002 0.00001 0.00002 2.05788 R2 2.05807 0.00000 0.00001 -0.00002 -0.00002 2.05806 R3 2.07100 0.00000 0.00002 0.00000 0.00002 2.07102 R4 2.81190 0.00000 0.00008 -0.00002 0.00006 2.81196 R5 2.82337 0.00000 0.00002 -0.00003 0.00000 2.82336 R6 2.50441 0.00004 0.00002 0.00005 0.00006 2.50447 R7 1.81944 0.00001 0.00001 0.00001 0.00002 1.81946 R8 2.88540 0.00001 0.00005 0.00002 0.00008 2.88547 R9 2.06544 0.00000 0.00003 -0.00003 0.00000 2.06544 R10 2.71778 -0.00001 0.00005 -0.00008 -0.00004 2.71774 R11 2.06186 0.00000 0.00001 -0.00001 0.00000 2.06186 R12 2.06134 0.00000 0.00002 0.00000 0.00002 2.06136 R13 2.87754 0.00001 0.00008 0.00000 0.00008 2.87762 R14 2.06084 0.00000 0.00002 -0.00001 0.00001 2.06085 R15 2.05782 0.00000 0.00000 0.00000 0.00001 2.05782 R16 2.06015 0.00000 0.00003 -0.00001 0.00002 2.06017 R17 2.82137 0.00957 0.00000 0.00000 0.00000 2.82137 R18 1.83109 -0.00001 0.00001 -0.00003 -0.00002 1.83107 R19 2.69350 -0.00004 0.00003 -0.00010 -0.00007 2.69343 A1 1.90342 0.00000 -0.00003 0.00004 0.00002 1.90344 A2 1.88449 0.00000 -0.00003 0.00000 -0.00002 1.88447 A3 1.92986 0.00000 0.00002 0.00001 0.00003 1.92989 A4 1.87064 0.00000 0.00000 0.00004 0.00004 1.87068 A5 1.93911 0.00000 0.00009 -0.00002 0.00007 1.93918 A6 1.93444 -0.00001 -0.00006 -0.00007 -0.00013 1.93431 A7 2.13833 0.00000 0.00006 -0.00004 0.00001 2.13834 A8 2.04046 -0.00003 -0.00006 -0.00009 -0.00015 2.04031 A9 2.09283 0.00003 -0.00003 0.00011 0.00008 2.09291 A10 1.98732 0.00000 -0.00004 -0.00002 -0.00006 1.98726 A11 1.89488 0.00000 0.00004 0.00002 0.00006 1.89494 A12 1.94269 0.00000 0.00005 -0.00007 -0.00002 1.94267 A13 1.91439 0.00000 -0.00006 0.00001 -0.00005 1.91434 A14 1.81424 0.00000 0.00000 0.00007 0.00007 1.81432 A15 1.90849 0.00000 0.00001 -0.00002 -0.00001 1.90848 A16 1.90607 0.00000 0.00008 0.00004 0.00012 1.90619 A17 1.88298 0.00000 0.00000 0.00001 0.00002 1.88299 A18 1.95548 0.00000 -0.00006 -0.00002 -0.00008 1.95540 A19 1.86366 0.00000 -0.00002 0.00003 0.00001 1.86366 A20 1.92726 0.00000 -0.00001 0.00000 -0.00001 1.92725 A21 1.92557 0.00000 0.00001 -0.00005 -0.00004 1.92553 A22 1.94032 0.00000 0.00001 -0.00001 -0.00001 1.94031 A23 1.92890 0.00000 0.00003 0.00002 0.00004 1.92894 A24 1.94236 -0.00001 -0.00001 -0.00005 -0.00006 1.94230 A25 1.88523 0.00000 -0.00001 0.00001 0.00000 1.88523 A26 1.87864 0.00000 0.00000 0.00003 0.00004 1.87867 A27 1.88618 0.00000 -0.00002 0.00000 -0.00002 1.88617 A28 1.97512 0.00001 0.00005 -0.00002 0.00003 1.97515 A29 1.77326 -0.00002 0.00001 -0.00010 -0.00009 1.77316 A30 1.90177 0.00001 0.00001 0.00002 0.00002 1.90179 A31 1.77320 -0.00001 0.00001 -0.00002 -0.00002 1.77318 D1 -2.73673 0.00001 0.00012 0.00092 0.00105 -2.73569 D2 0.56803 0.00000 0.00036 0.00109 0.00144 0.56948 D3 -0.62063 0.00001 0.00017 0.00097 0.00114 -0.61949 D4 2.68414 0.00001 0.00040 0.00113 0.00154 2.68567 D5 1.45725 0.00001 0.00018 0.00096 0.00114 1.45839 D6 -1.52117 0.00001 0.00042 0.00113 0.00154 -1.51963 D7 1.14246 0.00000 0.00025 0.00033 0.00057 1.14304 D8 -3.00279 0.00000 0.00017 0.00034 0.00052 -3.00228 D9 -0.90125 0.00000 0.00024 0.00029 0.00053 -0.90071 D10 -2.16703 0.00000 0.00001 0.00014 0.00015 -2.16689 D11 -0.02911 0.00000 -0.00007 0.00016 0.00009 -0.02902 D12 2.07244 0.00000 0.00000 0.00010 0.00010 2.07254 D13 2.13493 0.00000 -0.00007 -0.00037 -0.00044 2.13449 D14 -0.84797 0.00000 0.00014 -0.00019 -0.00005 -0.84802 D15 -1.06847 0.00000 0.00040 0.00100 0.00140 -1.06707 D16 -3.08786 0.00000 0.00038 0.00094 0.00132 -3.08653 D17 1.07245 0.00000 0.00040 0.00101 0.00141 1.07386 D18 3.08753 0.00000 0.00042 0.00098 0.00140 3.08893 D19 1.06815 0.00000 0.00040 0.00092 0.00132 1.06947 D20 -1.05473 0.00000 0.00042 0.00099 0.00141 -1.05332 D21 1.04836 0.00000 0.00043 0.00096 0.00139 1.04975 D22 -0.97102 0.00000 0.00042 0.00090 0.00131 -0.96971 D23 -3.09390 0.00000 0.00044 0.00097 0.00141 -3.09249 D24 -1.03063 0.00000 -0.00006 0.00014 0.00008 -1.03056 D25 3.10615 0.00000 -0.00004 0.00015 0.00011 3.10626 D26 1.06287 0.00000 0.00002 0.00011 0.00013 1.06301 D27 1.01486 0.00000 0.00056 0.00060 0.00116 1.01602 D28 3.10819 0.00000 0.00057 0.00062 0.00119 3.10938 D29 -1.07913 0.00000 0.00056 0.00060 0.00116 -1.07797 D30 -3.13947 0.00000 0.00062 0.00063 0.00125 -3.13822 D31 -1.04614 0.00000 0.00063 0.00065 0.00128 -1.04487 D32 1.04972 0.00000 0.00062 0.00063 0.00125 1.05097 D33 -1.08338 0.00000 0.00059 0.00063 0.00122 -1.08216 D34 1.00994 0.00000 0.00060 0.00065 0.00125 1.01119 D35 3.10581 0.00000 0.00059 0.00063 0.00122 3.10703 D36 -0.62725 0.00000 -0.00082 0.00015 -0.00067 -0.62792 D37 -1.81970 0.00000 0.00095 -0.00014 0.00081 -1.81889 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005791 0.001800 NO RMS Displacement 0.001313 0.001200 NO Predicted change in Energy=-5.723421D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231268 0.930185 1.834954 2 1 0 0.314640 1.990314 2.069597 3 1 0 -0.659743 0.528594 2.315486 4 1 0 1.094774 0.417726 2.274068 5 6 0 0.185514 0.722597 0.362188 6 1 0 1.626240 -2.350630 -0.587805 7 6 0 -0.416454 -0.495652 -0.258873 8 6 0 -1.921672 -0.622973 -0.036135 9 1 0 -2.121890 -0.690153 1.034322 10 1 0 -2.247035 -1.566117 -0.477172 11 6 0 -2.690253 0.540267 -0.648502 12 1 0 -2.501450 0.616610 -1.719871 13 1 0 -3.761463 0.408338 -0.503858 14 1 0 -2.401867 1.488238 -0.193845 15 8 0 0.872373 1.574766 -0.385123 16 8 0 1.888988 0.908545 -1.252129 17 1 0 2.191497 0.188073 -0.679160 18 1 0 -0.202778 -0.481758 -1.330678 19 8 0 0.122459 -1.697361 0.318878 20 8 0 1.534595 -1.711114 0.126085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088982 0.000000 3 H 1.089077 1.773841 0.000000 4 H 1.095937 1.767329 1.758505 0.000000 5 C 1.488028 2.130499 2.137165 2.138921 0.000000 6 H 4.310389 5.256032 4.684522 4.017034 3.524614 7 C 2.614702 3.483720 2.781294 3.087695 1.494060 8 C 3.247834 4.032923 2.906664 3.939421 2.531690 9 H 2.967130 3.767411 2.294472 3.620952 2.787785 10 H 4.209446 5.069163 3.834873 4.761579 3.443840 11 C 3.854202 4.303497 3.592817 4.783603 3.053650 12 H 4.494759 4.917062 4.436636 5.378097 3.400879 13 H 4.656638 5.073455 4.193309 5.594641 4.053076 14 H 3.370586 3.571367 3.201977 4.411699 2.754981 15 O 2.399008 2.551352 3.276453 2.908522 1.325308 16 O 3.504081 3.831796 4.400940 3.647703 2.354234 17 H 3.273223 3.785014 4.148907 3.158653 2.322517 18 H 3.493309 4.235651 3.811056 3.935340 2.113537 19 O 3.035511 4.086674 3.090819 3.040026 2.421167 20 O 3.405195 4.355008 3.824250 3.056015 2.792617 6 7 8 9 10 6 H 0.000000 7 C 2.778802 0.000000 8 C 3.984572 1.526926 0.000000 9 H 4.408736 2.149115 1.091091 0.000000 10 H 3.953474 2.131801 1.090823 1.751452 0.000000 11 C 5.195487 2.528854 1.522773 2.160756 2.159317 12 H 5.208063 2.778282 2.169717 3.072014 2.524545 13 H 6.053618 3.473658 2.160370 2.502175 2.488509 14 H 5.578329 2.807474 2.170868 2.516380 3.071373 15 O 4.002266 2.442058 3.571909 4.013763 4.427678 16 O 3.336554 2.876351 4.283143 4.885779 4.881721 17 H 2.602475 2.728649 4.241395 4.723622 4.776876 18 H 2.718428 1.092985 2.156474 3.052810 2.466434 19 O 1.873550 1.438168 2.336411 2.561919 2.503082 20 O 0.962818 2.330694 3.627140 3.903478 3.832188 11 12 13 14 15 11 C 0.000000 12 H 1.090553 0.000000 13 H 1.088953 1.763433 0.000000 14 H 1.090196 1.760229 1.763744 0.000000 15 O 3.719122 3.752639 4.779864 3.280964 0.000000 16 O 4.633513 4.424925 5.721689 4.457292 1.493002 17 H 4.894534 4.826020 5.959612 4.798432 1.936353 18 H 2.774425 2.577165 3.760339 3.163743 2.505856 19 O 3.722117 4.049180 4.493964 4.096724 3.429986 20 O 4.849540 5.011538 5.739089 5.082710 3.390705 16 17 18 19 20 16 O 0.000000 17 H 0.968961 0.000000 18 H 2.512886 2.570155 0.000000 19 O 3.518443 2.971844 2.074730 0.000000 20 O 2.981221 2.164913 2.579135 1.425302 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234200 -0.817427 1.889526 2 1 0 -0.310239 -1.860762 2.192103 3 1 0 0.655474 -0.380269 2.340591 4 1 0 -1.099812 -0.283121 2.297338 5 6 0 -0.193544 -0.704724 0.406329 6 1 0 -1.656182 2.292085 -0.735042 7 6 0 0.399083 0.474744 -0.293572 8 6 0 1.904029 0.625412 -0.083953 9 1 0 2.106563 0.762543 0.979369 10 1 0 2.222266 1.540223 -0.585690 11 6 0 2.678404 -0.570045 -0.622528 12 1 0 2.487341 -0.716307 -1.686204 13 1 0 3.749123 -0.422478 -0.489849 14 1 0 2.397209 -1.488568 -0.106997 15 8 0 -0.876896 -1.607419 -0.282592 16 8 0 -1.899941 -1.004632 -1.187623 17 1 0 -2.205545 -0.250676 -0.661275 18 1 0 0.182749 0.390618 -1.361626 19 8 0 -0.145962 1.707780 0.207304 20 8 0 -1.558648 1.700390 0.018219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7517232 1.3151057 1.0579524 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 509.4384744831 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 = 509.4263192814 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-14-f035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000151 0.000210 0.000182 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 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) = -497.844152582 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7632, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000196 -0.000001837 -0.000002858 2 1 -0.000003280 -0.000000274 -0.000000009 3 1 0.000005813 -0.000004703 -0.000005386 4 1 0.000000525 0.000009589 -0.000003346 5 6 -0.000013147 -0.000028860 0.000004890 6 1 0.000002349 -0.000002498 0.000000486 7 6 -0.000017307 -0.000000967 0.000011856 8 6 -0.000000797 0.000007840 -0.000007156 9 1 0.000005412 0.000002339 -0.000003762 10 1 0.000002050 0.000003054 -0.000000672 11 6 0.000008451 -0.000002247 0.000002571 12 1 0.000000045 -0.000001316 0.000004383 13 1 0.000002145 -0.000001299 0.000000945 14 1 -0.000000781 -0.000003537 -0.000000799 15 8 -0.006497492 0.004289446 0.005557059 16 8 0.006513083 -0.004280073 -0.005556842 17 1 -0.000003152 0.000004614 0.000000547 18 1 -0.000000797 0.000002402 0.000002162 19 8 0.000021285 0.000011116 -0.000004978 20 8 -0.000024210 -0.000002788 0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.006513083 RMS 0.001746991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009566622 RMS 0.001025665 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -9.31D-08 DEPred=-5.72D-08 R= 1.63D+00 Trust test= 1.63D+00 RLast= 6.58D-03 DXMaxT set to 3.31D-01 ITU= 0 0 0 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00118 0.00290 0.00407 0.00522 0.00661 Eigenvalues --- 0.00784 0.01188 0.01523 0.03554 0.04715 Eigenvalues --- 0.04811 0.05126 0.05465 0.05526 0.06542 Eigenvalues --- 0.07204 0.07307 0.08237 0.08619 0.12210 Eigenvalues --- 0.15898 0.15973 0.16003 0.16013 0.16054 Eigenvalues --- 0.16230 0.16800 0.18246 0.19679 0.20193 Eigenvalues --- 0.20721 0.22986 0.25520 0.27883 0.29309 Eigenvalues --- 0.31076 0.32239 0.33452 0.34005 0.34016 Eigenvalues --- 0.34061 0.34110 0.34160 0.34200 0.34261 Eigenvalues --- 0.34404 0.36173 0.37205 0.39584 0.50289 Eigenvalues --- 0.51571 0.54636 0.587041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.89952904D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40117 -0.30027 -0.06637 -0.04735 0.01281 Iteration 1 RMS(Cart)= 0.00109350 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05788 0.00000 0.00001 0.00000 0.00001 2.05789 R2 2.05806 -0.00001 -0.00001 -0.00002 -0.00003 2.05803 R3 2.07102 -0.00001 0.00002 -0.00002 0.00000 2.07102 R4 2.81196 -0.00001 0.00005 -0.00002 0.00003 2.81199 R5 2.82336 -0.00001 0.00000 -0.00001 -0.00001 2.82335 R6 2.50447 0.00002 0.00003 0.00002 0.00004 2.50451 R7 1.81946 0.00000 0.00001 -0.00001 0.00000 1.81946 R8 2.88547 -0.00002 0.00004 -0.00006 -0.00002 2.88545 R9 2.06544 0.00000 0.00001 -0.00001 0.00000 2.06545 R10 2.71774 -0.00001 0.00000 -0.00004 -0.00004 2.71771 R11 2.06186 0.00000 0.00000 -0.00002 -0.00002 2.06185 R12 2.06136 0.00000 0.00001 -0.00001 0.00001 2.06136 R13 2.87762 -0.00002 0.00005 -0.00004 0.00002 2.87764 R14 2.06085 0.00000 0.00001 -0.00002 -0.00001 2.06084 R15 2.05782 0.00000 0.00000 -0.00001 0.00000 2.05782 R16 2.06017 0.00000 0.00002 -0.00001 0.00001 2.06018 R17 2.82137 0.00957 0.00000 0.00000 0.00000 2.82137 R18 1.83107 0.00000 -0.00001 -0.00001 -0.00002 1.83105 R19 2.69343 -0.00002 -0.00002 -0.00003 -0.00005 2.69338 A1 1.90344 0.00000 0.00000 0.00003 0.00004 1.90347 A2 1.88447 0.00000 -0.00002 -0.00003 -0.00005 1.88442 A3 1.92989 0.00000 0.00002 0.00002 0.00004 1.92993 A4 1.87068 0.00000 0.00001 0.00002 0.00004 1.87072 A5 1.93918 -0.00001 0.00005 -0.00001 0.00004 1.93922 A6 1.93431 0.00000 -0.00007 -0.00003 -0.00011 1.93420 A7 2.13834 0.00000 0.00002 0.00000 0.00002 2.13836 A8 2.04031 -0.00001 -0.00008 -0.00001 -0.00009 2.04023 A9 2.09291 0.00001 0.00002 -0.00001 0.00001 2.09292 A10 1.98726 0.00000 -0.00004 -0.00002 -0.00006 1.98721 A11 1.89494 0.00000 0.00003 -0.00002 0.00002 1.89496 A12 1.94267 0.00000 0.00000 -0.00001 0.00000 1.94266 A13 1.91434 0.00000 -0.00003 -0.00002 -0.00005 1.91429 A14 1.81432 0.00000 0.00004 0.00004 0.00007 1.81439 A15 1.90848 0.00000 0.00000 0.00002 0.00003 1.90851 A16 1.90619 0.00000 0.00008 -0.00002 0.00005 1.90625 A17 1.88299 0.00000 0.00001 0.00000 0.00001 1.88300 A18 1.95540 0.00000 -0.00005 -0.00003 -0.00008 1.95532 A19 1.86366 0.00000 0.00000 0.00003 0.00003 1.86369 A20 1.92725 0.00000 -0.00001 0.00000 -0.00001 1.92723 A21 1.92553 0.00000 -0.00001 0.00002 0.00001 1.92554 A22 1.94031 0.00000 0.00000 -0.00001 -0.00001 1.94029 A23 1.92894 0.00000 0.00002 -0.00002 0.00001 1.92895 A24 1.94230 0.00000 -0.00002 0.00000 -0.00003 1.94227 A25 1.88523 0.00000 0.00000 0.00001 0.00001 1.88524 A26 1.87867 0.00000 0.00002 0.00002 0.00004 1.87871 A27 1.88617 0.00000 -0.00001 0.00001 -0.00001 1.88616 A28 1.97515 -0.00002 0.00001 -0.00009 -0.00008 1.97507 A29 1.77316 -0.00001 -0.00003 -0.00001 -0.00004 1.77313 A30 1.90179 0.00001 0.00002 -0.00001 0.00000 1.90179 A31 1.77318 0.00000 0.00001 0.00000 0.00001 1.77320 D1 -2.73569 0.00001 0.00046 0.00107 0.00153 -2.73416 D2 0.56948 0.00001 0.00070 0.00122 0.00192 0.57139 D3 -0.61949 0.00001 0.00051 0.00112 0.00162 -0.61787 D4 2.68567 0.00001 0.00075 0.00126 0.00202 2.68769 D5 1.45839 0.00001 0.00051 0.00112 0.00163 1.46002 D6 -1.51963 0.00001 0.00076 0.00126 0.00202 -1.51761 D7 1.14304 0.00000 0.00032 0.00041 0.00073 1.14377 D8 -3.00228 0.00000 0.00028 0.00036 0.00064 -3.00164 D9 -0.90071 0.00000 0.00030 0.00038 0.00068 -0.90004 D10 -2.16689 0.00000 0.00006 0.00026 0.00032 -2.16657 D11 -0.02902 0.00000 0.00001 0.00021 0.00022 -0.02879 D12 2.07254 0.00000 0.00004 0.00023 0.00026 2.07281 D13 2.13449 0.00000 -0.00020 -0.00008 -0.00029 2.13420 D14 -0.84802 0.00000 0.00003 0.00006 0.00009 -0.84793 D15 -1.06707 0.00000 0.00068 0.00012 0.00080 -1.06627 D16 -3.08653 0.00000 0.00064 0.00009 0.00073 -3.08580 D17 1.07386 0.00000 0.00068 0.00009 0.00077 1.07463 D18 3.08893 0.00000 0.00069 0.00017 0.00086 3.08979 D19 1.06947 0.00000 0.00065 0.00014 0.00079 1.07026 D20 -1.05332 0.00000 0.00069 0.00014 0.00083 -1.05249 D21 1.04975 0.00000 0.00068 0.00013 0.00081 1.05057 D22 -0.96971 0.00000 0.00064 0.00010 0.00075 -0.96896 D23 -3.09249 0.00000 0.00069 0.00010 0.00078 -3.09171 D24 -1.03056 0.00000 0.00002 0.00004 0.00006 -1.03049 D25 3.10626 0.00000 0.00004 0.00005 0.00009 3.10635 D26 1.06301 0.00000 0.00006 0.00003 0.00010 1.06310 D27 1.01602 0.00000 0.00064 0.00020 0.00085 1.01687 D28 3.10938 0.00000 0.00066 0.00020 0.00085 3.11023 D29 -1.07797 0.00000 0.00064 0.00019 0.00083 -1.07714 D30 -3.13822 0.00000 0.00070 0.00016 0.00085 -3.13737 D31 -1.04487 0.00000 0.00071 0.00015 0.00086 -1.04401 D32 1.05097 0.00000 0.00069 0.00014 0.00084 1.05181 D33 -1.08216 0.00000 0.00068 0.00021 0.00089 -1.08128 D34 1.01119 0.00000 0.00069 0.00020 0.00089 1.01208 D35 3.10703 0.00000 0.00068 0.00019 0.00087 3.10790 D36 -0.62792 0.00000 -0.00046 -0.00055 -0.00101 -0.62894 D37 -1.81889 0.00000 0.00042 -0.00010 0.00032 -1.81857 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004325 0.001800 NO RMS Displacement 0.001093 0.001200 YES Predicted change in Energy=-3.512130D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231839 0.929679 1.835333 2 1 0 0.313563 1.989857 2.070364 3 1 0 -0.658055 0.526306 2.316406 4 1 0 1.096633 0.418583 2.273498 5 6 0 0.185362 0.722575 0.362508 6 1 0 1.625920 -2.350374 -0.587812 7 6 0 -0.416669 -0.495573 -0.258673 8 6 0 -1.921908 -0.622685 -0.036022 9 1 0 -2.122313 -0.689071 1.034441 10 1 0 -2.247266 -1.566114 -0.476460 11 6 0 -2.690279 0.540200 -0.649344 12 1 0 -2.501959 0.615223 -1.720887 13 1 0 -3.761475 0.408921 -0.504026 14 1 0 -2.401242 1.488548 -0.195881 15 8 0 0.872074 1.574930 -0.384765 16 8 0 1.888448 0.908802 -1.252124 17 1 0 2.191688 0.188790 -0.678982 18 1 0 -0.202992 -0.481602 -1.330480 19 8 0 0.122125 -1.697349 0.318996 20 8 0 1.534252 -1.711152 0.126338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088989 0.000000 3 H 1.089061 1.773855 0.000000 4 H 1.095936 1.767304 1.758515 0.000000 5 C 1.488041 2.130542 2.137193 2.138857 0.000000 6 H 4.309738 5.256024 4.682554 4.016760 3.524391 7 C 2.614721 3.483535 2.780924 3.088309 1.494052 8 C 3.248143 4.032316 2.907133 3.940776 2.531628 9 H 2.967122 3.766070 2.294477 3.622675 2.787400 10 H 4.209434 5.068441 3.834569 4.762663 3.443784 11 C 3.855398 4.303648 3.595248 4.785238 3.053918 12 H 4.496580 4.918370 4.439327 5.379929 3.402022 13 H 4.657290 5.072749 4.195216 5.596066 4.052997 14 H 3.372133 3.571742 3.205651 4.413365 2.754820 15 O 2.398976 2.551814 3.276772 2.907564 1.325330 16 O 3.503881 3.832476 4.400613 3.646546 2.354193 17 H 3.272874 3.785512 4.148169 3.157387 2.322708 18 H 3.493302 4.235643 3.810871 3.935481 2.113544 19 O 3.035225 4.086493 3.089170 3.040873 2.421141 20 O 3.404546 4.355087 3.822150 3.055745 2.792545 6 7 8 9 10 6 H 0.000000 7 C 2.778631 0.000000 8 C 3.984528 1.526917 0.000000 9 H 4.409182 2.149141 1.091083 0.000000 10 H 3.953357 2.131801 1.090826 1.751469 0.000000 11 C 5.195073 2.528785 1.522781 2.160747 2.159331 12 H 5.207496 2.778555 2.169711 3.071994 2.524223 13 H 6.053491 3.473620 2.160381 2.501863 2.488846 14 H 5.577541 2.806992 2.170857 2.516648 3.071383 15 O 4.002190 2.442077 3.571760 4.013253 4.427736 16 O 3.336535 2.876244 4.282893 4.885467 4.881701 17 H 2.603030 2.729201 4.241882 4.724094 4.777554 18 H 2.718232 1.092988 2.156432 3.052817 2.466693 19 O 1.873537 1.438148 2.336453 2.562419 2.502796 20 O 0.962818 2.330657 3.627143 3.903815 3.832008 11 12 13 14 15 11 C 0.000000 12 H 1.090548 0.000000 13 H 1.088950 1.763432 0.000000 14 H 1.090199 1.760250 1.763741 0.000000 15 O 3.719009 3.753712 4.779496 3.279898 0.000000 16 O 4.632921 4.425110 5.721116 4.455693 1.493002 17 H 4.894688 4.826772 5.959801 4.797683 1.936318 18 H 2.773919 2.576954 3.760168 3.162453 2.505886 19 O 3.722087 4.049066 4.494007 4.096635 3.430089 20 O 4.849426 5.011513 5.739059 5.082324 3.390876 16 17 18 19 20 16 O 0.000000 17 H 0.968950 0.000000 18 H 2.512665 2.570674 0.000000 19 O 3.518571 2.972638 2.074732 0.000000 20 O 2.981572 2.165766 2.579172 1.425276 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235801 -0.816141 1.890003 2 1 0 -0.310451 -1.859365 2.193328 3 1 0 0.652619 -0.377122 2.341693 4 1 0 -1.102791 -0.282997 2.296405 5 6 0 -0.193799 -0.704485 0.406751 6 1 0 -1.655409 2.291786 -0.736658 7 6 0 0.399331 0.474532 -0.293467 8 6 0 1.904234 0.624869 -0.083364 9 1 0 2.106543 0.761583 0.980047 10 1 0 2.222790 1.539772 -0.584738 11 6 0 2.678458 -0.570602 -0.622147 12 1 0 2.488283 -0.715932 -1.686106 13 1 0 3.749133 -0.423731 -0.488371 14 1 0 2.396280 -1.489351 -0.107550 15 8 0 -0.876839 -1.607534 -0.282059 16 8 0 -1.899196 -1.005068 -1.188083 17 1 0 -2.205644 -0.251327 -0.661940 18 1 0 0.183422 0.389954 -1.361573 19 8 0 -0.145639 1.707891 0.206635 20 8 0 -1.558239 1.700673 0.017107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7515210 1.3151215 1.0580409 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 509.4382997366 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 = 509.4261451431 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-14-f035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000209 0.000192 0.000072 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 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) = -497.844152642 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7632, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003011 -0.000003484 -0.000012673 2 1 -0.000003027 0.000001183 0.000002304 3 1 0.000002540 -0.000005919 -0.000006668 4 1 -0.000000416 0.000010119 -0.000000242 5 6 -0.000000126 -0.000024534 0.000013785 6 1 0.000002728 -0.000003429 0.000000231 7 6 -0.000024090 -0.000000661 0.000006679 8 6 -0.000003759 0.000011729 -0.000014252 9 1 0.000007278 0.000000805 0.000000990 10 1 -0.000000185 0.000004029 0.000000838 11 6 0.000007451 -0.000006214 0.000009149 12 1 0.000001744 0.000001840 0.000002982 13 1 0.000000430 -0.000002659 -0.000001304 14 1 -0.000003093 -0.000003862 -0.000001826 15 8 -0.006498752 0.004281358 0.005553814 16 8 0.006510262 -0.004273738 -0.005556319 17 1 -0.000002908 0.000002146 0.000000718 18 1 0.000002978 0.000001135 0.000004414 19 8 0.000008207 0.000011433 -0.000001421 20 8 -0.000010273 -0.000001279 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.006510262 RMS 0.001746103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009562721 RMS 0.001025244 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -5.92D-08 DEPred=-3.51D-08 R= 1.69D+00 Trust test= 1.69D+00 RLast= 5.89D-03 DXMaxT set to 3.31D-01 ITU= 0 0 0 0 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00077 0.00286 0.00400 0.00546 0.00662 Eigenvalues --- 0.00727 0.01213 0.01506 0.03550 0.04710 Eigenvalues --- 0.04838 0.05122 0.05467 0.05530 0.06504 Eigenvalues --- 0.07215 0.07325 0.08242 0.08697 0.12245 Eigenvalues --- 0.15903 0.15977 0.16002 0.16016 0.16123 Eigenvalues --- 0.16539 0.16699 0.18311 0.19576 0.20208 Eigenvalues --- 0.21182 0.23395 0.25548 0.28222 0.29644 Eigenvalues --- 0.30669 0.32348 0.33448 0.33955 0.34024 Eigenvalues --- 0.34068 0.34123 0.34162 0.34194 0.34261 Eigenvalues --- 0.34541 0.35211 0.36918 0.40381 0.49862 Eigenvalues --- 0.51769 0.55181 0.587671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.89582224D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.22626 -1.19833 -0.20771 0.12916 0.05062 Iteration 1 RMS(Cart)= 0.00153518 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05789 0.00000 0.00001 0.00002 0.00003 2.05792 R2 2.05803 0.00000 -0.00004 -0.00001 -0.00005 2.05798 R3 2.07102 -0.00001 -0.00001 0.00000 -0.00001 2.07101 R4 2.81199 -0.00002 0.00000 0.00000 0.00000 2.81199 R5 2.82335 -0.00001 -0.00004 0.00001 -0.00003 2.82332 R6 2.50451 0.00001 0.00007 0.00001 0.00008 2.50459 R7 1.81946 0.00000 0.00000 0.00000 0.00000 1.81946 R8 2.88545 -0.00001 -0.00004 0.00001 -0.00002 2.88543 R9 2.06545 0.00000 -0.00001 0.00001 0.00000 2.06545 R10 2.71771 -0.00001 -0.00005 -0.00002 -0.00008 2.71763 R11 2.06185 0.00000 -0.00002 0.00001 -0.00001 2.06184 R12 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R13 2.87764 -0.00002 -0.00001 0.00000 -0.00001 2.87763 R14 2.06084 0.00000 -0.00002 0.00000 -0.00001 2.06083 R15 2.05782 0.00000 -0.00001 0.00000 -0.00001 2.05781 R16 2.06018 -0.00001 0.00000 0.00000 0.00000 2.06018 R17 2.82137 0.00956 0.00000 0.00000 0.00000 2.82137 R18 1.83105 0.00000 -0.00003 -0.00001 -0.00004 1.83101 R19 2.69338 -0.00001 -0.00010 0.00002 -0.00008 2.69330 A1 1.90347 0.00000 0.00004 0.00001 0.00005 1.90352 A2 1.88442 0.00000 -0.00005 -0.00005 -0.00010 1.88432 A3 1.92993 0.00000 0.00003 0.00007 0.00010 1.93003 A4 1.87072 0.00000 0.00005 0.00002 0.00007 1.87079 A5 1.93922 -0.00001 0.00002 -0.00003 -0.00001 1.93921 A6 1.93420 0.00001 -0.00010 -0.00002 -0.00012 1.93409 A7 2.13836 0.00000 0.00003 0.00001 0.00004 2.13840 A8 2.04023 0.00000 -0.00012 0.00000 -0.00013 2.04010 A9 2.09292 0.00000 0.00005 0.00000 0.00005 2.09296 A10 1.98721 0.00000 -0.00005 -0.00001 -0.00006 1.98715 A11 1.89496 0.00000 0.00001 0.00000 0.00001 1.89497 A12 1.94266 0.00000 -0.00001 -0.00004 -0.00005 1.94262 A13 1.91429 0.00000 -0.00005 0.00003 -0.00002 1.91427 A14 1.81439 0.00000 0.00007 0.00001 0.00008 1.81447 A15 1.90851 0.00000 0.00002 0.00001 0.00003 1.90854 A16 1.90625 -0.00001 0.00003 0.00002 0.00005 1.90630 A17 1.88300 0.00000 0.00001 -0.00001 0.00000 1.88300 A18 1.95532 0.00001 -0.00007 0.00001 -0.00006 1.95526 A19 1.86369 0.00000 0.00004 -0.00001 0.00003 1.86372 A20 1.92723 0.00000 -0.00001 -0.00001 -0.00001 1.92722 A21 1.92554 0.00000 0.00000 -0.00001 -0.00001 1.92553 A22 1.94029 0.00000 -0.00002 0.00000 -0.00002 1.94028 A23 1.92895 0.00000 0.00000 0.00000 0.00000 1.92895 A24 1.94227 0.00000 -0.00003 0.00001 -0.00002 1.94225 A25 1.88524 0.00000 0.00001 -0.00001 0.00001 1.88524 A26 1.87871 0.00000 0.00004 -0.00001 0.00003 1.87874 A27 1.88616 0.00000 0.00000 0.00000 0.00000 1.88616 A28 1.97507 -0.00002 -0.00010 0.00000 -0.00011 1.97496 A29 1.77313 -0.00001 -0.00008 0.00001 -0.00007 1.77306 A30 1.90179 0.00001 0.00002 -0.00002 0.00000 1.90180 A31 1.77320 0.00001 0.00002 0.00001 0.00003 1.77322 D1 -2.73416 0.00001 0.00182 0.00136 0.00318 -2.73098 D2 0.57139 0.00001 0.00216 0.00134 0.00349 0.57489 D3 -0.61787 0.00001 0.00191 0.00140 0.00331 -0.61456 D4 2.68769 0.00000 0.00224 0.00138 0.00362 2.69131 D5 1.46002 0.00001 0.00192 0.00139 0.00331 1.46333 D6 -1.51761 0.00000 0.00225 0.00137 0.00363 -1.51399 D7 1.14377 0.00000 0.00063 0.00012 0.00075 1.14452 D8 -3.00164 0.00000 0.00054 0.00016 0.00070 -3.00094 D9 -0.90004 0.00000 0.00058 0.00015 0.00072 -0.89932 D10 -2.16657 0.00000 0.00027 0.00014 0.00041 -2.16616 D11 -0.02879 0.00000 0.00018 0.00018 0.00036 -0.02844 D12 2.07281 0.00000 0.00021 0.00017 0.00038 2.07319 D13 2.13420 0.00000 -0.00016 -0.00018 -0.00034 2.13386 D14 -0.84793 0.00000 0.00017 -0.00021 -0.00004 -0.84796 D15 -1.06627 0.00000 0.00080 0.00003 0.00083 -1.06544 D16 -3.08580 0.00000 0.00073 0.00004 0.00077 -3.08504 D17 1.07463 0.00000 0.00077 0.00004 0.00081 1.07544 D18 3.08979 0.00000 0.00085 0.00001 0.00086 3.09065 D19 1.07026 0.00000 0.00078 0.00002 0.00080 1.07106 D20 -1.05249 0.00000 0.00082 0.00003 0.00084 -1.05165 D21 1.05057 0.00000 0.00080 -0.00002 0.00079 1.05136 D22 -0.96896 0.00000 0.00073 -0.00001 0.00073 -0.96823 D23 -3.09171 0.00000 0.00077 0.00000 0.00077 -3.09094 D24 -1.03049 0.00000 0.00002 -0.00003 -0.00001 -1.03050 D25 3.10635 0.00000 0.00004 0.00000 0.00004 3.10639 D26 1.06310 0.00000 0.00005 -0.00004 0.00000 1.06311 D27 1.01687 0.00000 0.00081 -0.00015 0.00066 1.01753 D28 3.11023 0.00000 0.00082 -0.00016 0.00066 3.11089 D29 -1.07714 0.00000 0.00080 -0.00015 0.00064 -1.07650 D30 -3.13737 0.00000 0.00080 -0.00012 0.00068 -3.13668 D31 -1.04401 0.00000 0.00081 -0.00013 0.00068 -1.04333 D32 1.05181 0.00000 0.00079 -0.00012 0.00066 1.05247 D33 -1.08128 0.00000 0.00085 -0.00014 0.00071 -1.08057 D34 1.01208 0.00000 0.00086 -0.00015 0.00070 1.01279 D35 3.10790 0.00000 0.00083 -0.00015 0.00069 3.10859 D36 -0.62894 0.00000 -0.00101 0.00009 -0.00091 -0.62985 D37 -1.81857 0.00000 0.00018 0.00004 0.00022 -1.81834 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.007145 0.001800 NO RMS Displacement 0.001535 0.001200 NO Predicted change in Energy=-4.122239D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232505 0.929125 1.835689 2 1 0 0.310986 1.989457 2.071202 3 1 0 -0.655514 0.522525 2.317456 4 1 0 1.099503 0.420756 2.272652 5 6 0 0.185260 0.722489 0.362822 6 1 0 1.625382 -2.350387 -0.587689 7 6 0 -0.416926 -0.495508 -0.258471 8 6 0 -1.922195 -0.622288 -0.035917 9 1 0 -2.122799 -0.687828 1.034557 10 1 0 -2.247605 -1.565994 -0.475724 11 6 0 -2.690286 0.540249 -0.650240 12 1 0 -2.502301 0.614006 -1.721923 13 1 0 -3.761484 0.409583 -0.504405 14 1 0 -2.400688 1.488956 -0.197890 15 8 0 0.871828 1.575063 -0.384409 16 8 0 1.888002 0.909019 -1.252068 17 1 0 2.191874 0.189447 -0.678741 18 1 0 -0.203204 -0.481505 -1.330268 19 8 0 0.121657 -1.697339 0.319181 20 8 0 1.533750 -1.711330 0.126614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089005 0.000000 3 H 1.089036 1.773882 0.000000 4 H 1.095930 1.767248 1.758536 0.000000 5 C 1.488041 2.130629 2.137166 2.138769 0.000000 6 H 4.309067 5.256575 4.679313 4.017129 3.524200 7 C 2.614736 3.483144 2.780056 3.089609 1.494038 8 C 3.248464 4.030913 2.907480 3.943106 2.531557 9 H 2.967121 3.763749 2.294278 3.625613 2.786998 10 H 4.209417 5.066998 3.833865 4.764859 3.443711 11 C 3.856653 4.302800 3.598309 4.787492 3.054222 12 H 4.498340 4.918765 4.442474 5.382097 3.403074 13 H 4.658101 5.070973 4.197940 5.598336 4.052996 14 H 3.373805 3.571059 3.210388 4.415425 2.754814 15 O 2.398917 2.552703 3.277298 2.905897 1.325373 16 O 3.503614 3.833855 4.400039 3.644692 2.354144 17 H 3.272401 3.786815 4.146776 3.155550 2.322819 18 H 3.493280 4.235570 3.810322 3.936008 2.113543 19 O 3.034863 4.086305 3.086242 3.042788 2.421057 20 O 3.403848 4.355733 3.818740 3.056116 2.792435 6 7 8 9 10 6 H 0.000000 7 C 2.778486 0.000000 8 C 3.984479 1.526904 0.000000 9 H 4.409608 2.149165 1.091078 0.000000 10 H 3.953206 2.131789 1.090827 1.751485 0.000000 11 C 5.194678 2.528723 1.522777 2.160730 2.159325 12 H 5.206907 2.778759 2.169692 3.071966 2.523942 13 H 6.053321 3.473577 2.160376 2.501600 2.489088 14 H 5.576893 2.806613 2.170839 2.516851 3.071376 15 O 4.002290 2.442133 3.571605 4.012722 4.427804 16 O 3.336779 2.876217 4.282700 4.885191 4.881766 17 H 2.603836 2.729768 4.242370 4.724554 4.778260 18 H 2.718064 1.092988 2.156407 3.052837 2.466969 19 O 1.873519 1.438107 2.336484 2.562900 2.502505 20 O 0.962817 2.330591 3.627118 3.904135 3.831786 11 12 13 14 15 11 C 0.000000 12 H 1.090543 0.000000 13 H 1.088948 1.763429 0.000000 14 H 1.090198 1.760266 1.763735 0.000000 15 O 3.718893 3.754640 4.779155 3.278958 0.000000 16 O 4.632376 4.425218 5.720588 4.454265 1.493002 17 H 4.894830 4.827397 5.959977 4.797038 1.936256 18 H 2.773445 2.576700 3.759979 3.161318 2.505957 19 O 3.722043 4.048898 4.494018 4.096592 3.430220 20 O 4.849288 5.011386 5.738986 5.082022 3.391116 16 17 18 19 20 16 O 0.000000 17 H 0.968930 0.000000 18 H 2.512531 2.571200 0.000000 19 O 3.518792 2.973484 2.074722 0.000000 20 O 2.982027 2.166721 2.579145 1.425231 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237559 -0.814723 1.890481 2 1 0 -0.309224 -1.857911 2.194709 3 1 0 0.648822 -0.372362 2.342860 4 1 0 -1.106853 -0.284111 2.295255 5 6 0 -0.194120 -0.704178 0.407188 6 1 0 -1.654428 2.291693 -0.738343 7 6 0 0.399617 0.474308 -0.293380 8 6 0 1.904476 0.624217 -0.082754 9 1 0 2.106539 0.760524 0.980751 10 1 0 2.223415 1.539183 -0.583772 11 6 0 2.678509 -0.571299 -0.621702 12 1 0 2.489113 -0.715810 -1.685905 13 1 0 3.749150 -0.425078 -0.486962 14 1 0 2.395434 -1.490227 -0.107919 15 8 0 -0.876822 -1.607656 -0.281477 16 8 0 -1.898505 -1.005559 -1.188504 17 1 0 -2.205724 -0.251985 -0.662607 18 1 0 0.184123 0.389265 -1.361534 19 8 0 -0.145214 1.708003 0.205928 20 8 0 -1.557698 1.701070 0.015861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7513051 1.3151447 1.0581168 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 509.4382150463 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 = 509.4260612406 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-14-f035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000235 0.000204 0.000087 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 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) = -497.844152725 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7632, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002816 -0.000004715 -0.000018656 2 1 -0.000002207 0.000002412 0.000004413 3 1 -0.000000062 -0.000005302 -0.000004180 4 1 -0.000000251 0.000009502 0.000002724 5 6 0.000017798 -0.000003902 0.000014742 6 1 0.000002051 -0.000003582 -0.000000489 7 6 -0.000024488 0.000007553 0.000001915 8 6 -0.000006563 0.000010443 -0.000019603 9 1 0.000008990 -0.000000781 0.000003189 10 1 -0.000002616 0.000002769 0.000002086 11 6 0.000004401 -0.000007089 0.000013495 12 1 0.000002944 0.000004893 0.000000400 13 1 -0.000001633 -0.000003181 -0.000003129 14 1 -0.000004247 -0.000002291 -0.000002220 15 8 -0.006504381 0.004262062 0.005551131 16 8 0.006498979 -0.004261307 -0.005553284 17 1 0.000002791 -0.000007241 0.000002073 18 1 0.000004297 -0.000000487 0.000004280 19 8 -0.000012714 -0.000001565 0.000004419 20 8 0.000014095 0.000001806 -0.000003307 ------------------------------------------------------------------- Cartesian Forces: Max 0.006504381 RMS 0.001744156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009554983 RMS 0.001024416 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -8.31D-08 DEPred=-4.12D-08 R= 2.02D+00 Trust test= 2.02D+00 RLast= 9.14D-03 DXMaxT set to 3.31D-01 ITU= 0 0 0 0 0 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00047 0.00280 0.00383 0.00559 0.00594 Eigenvalues --- 0.00686 0.01223 0.01452 0.03555 0.04691 Eigenvalues --- 0.04849 0.05130 0.05467 0.05528 0.06538 Eigenvalues --- 0.07215 0.07324 0.08222 0.08666 0.12254 Eigenvalues --- 0.15899 0.15967 0.15997 0.16004 0.16106 Eigenvalues --- 0.16228 0.16887 0.18394 0.19441 0.20254 Eigenvalues --- 0.21757 0.23032 0.25767 0.28739 0.30049 Eigenvalues --- 0.30555 0.32953 0.33459 0.33666 0.34024 Eigenvalues --- 0.34083 0.34092 0.34166 0.34195 0.34257 Eigenvalues --- 0.34415 0.35004 0.36677 0.43341 0.49743 Eigenvalues --- 0.51848 0.54430 0.597341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.89090282D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.67662 -4.19589 0.95826 0.68935 -0.12834 Iteration 1 RMS(Cart)= 0.00260642 RMS(Int)= 0.00000853 Iteration 2 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05792 0.00000 0.00006 0.00002 0.00008 2.05800 R2 2.05798 0.00000 -0.00007 0.00000 -0.00007 2.05791 R3 2.07101 0.00000 -0.00003 0.00001 -0.00003 2.07098 R4 2.81199 -0.00002 -0.00006 0.00001 -0.00005 2.81194 R5 2.82332 0.00000 -0.00004 0.00002 -0.00003 2.82330 R6 2.50459 -0.00001 0.00013 -0.00001 0.00012 2.50471 R7 1.81946 0.00000 -0.00001 0.00002 0.00001 1.81947 R8 2.88543 0.00000 -0.00008 0.00004 -0.00003 2.88540 R9 2.06545 0.00000 0.00000 -0.00001 -0.00001 2.06544 R10 2.71763 0.00000 -0.00012 0.00006 -0.00005 2.71757 R11 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R12 2.06136 0.00000 -0.00001 0.00001 0.00000 2.06137 R13 2.87763 -0.00001 -0.00007 0.00003 -0.00004 2.87759 R14 2.06083 0.00000 -0.00002 0.00001 0.00000 2.06082 R15 2.05781 0.00000 -0.00001 0.00001 0.00000 2.05782 R16 2.06018 0.00000 -0.00002 0.00001 -0.00001 2.06016 R17 2.82137 0.00955 0.00000 0.00000 0.00000 2.82137 R18 1.83101 0.00001 -0.00005 0.00003 -0.00002 1.83100 R19 2.69330 0.00002 -0.00010 0.00005 -0.00005 2.69325 A1 1.90352 0.00000 0.00007 -0.00001 0.00006 1.90358 A2 1.88432 -0.00001 -0.00019 -0.00006 -0.00025 1.88407 A3 1.93003 0.00001 0.00021 0.00003 0.00024 1.93027 A4 1.87079 0.00000 0.00011 0.00003 0.00014 1.87093 A5 1.93921 -0.00001 -0.00011 0.00003 -0.00008 1.93913 A6 1.93409 0.00001 -0.00009 -0.00003 -0.00012 1.93396 A7 2.13840 0.00000 0.00007 0.00009 0.00016 2.13856 A8 2.04010 0.00001 -0.00014 -0.00006 -0.00020 2.03990 A9 2.09296 -0.00001 0.00006 -0.00003 0.00003 2.09300 A10 1.98715 0.00001 -0.00005 0.00007 0.00002 1.98717 A11 1.89497 -0.00001 -0.00001 -0.00003 -0.00004 1.89493 A12 1.94262 0.00000 -0.00011 0.00006 -0.00005 1.94256 A13 1.91427 0.00000 0.00005 -0.00006 -0.00001 1.91426 A14 1.81447 0.00000 0.00006 0.00002 0.00007 1.81454 A15 1.90854 0.00000 0.00007 -0.00006 0.00001 1.90855 A16 1.90630 -0.00001 0.00001 -0.00003 -0.00001 1.90629 A17 1.88300 0.00000 -0.00002 0.00002 0.00000 1.88300 A18 1.95526 0.00002 -0.00001 0.00003 0.00002 1.95528 A19 1.86372 0.00000 0.00003 -0.00001 0.00002 1.86374 A20 1.92722 0.00000 -0.00001 0.00000 -0.00001 1.92720 A21 1.92553 -0.00001 0.00000 -0.00001 -0.00001 1.92552 A22 1.94028 0.00000 -0.00002 0.00001 0.00000 1.94028 A23 1.92895 0.00000 -0.00003 0.00001 -0.00002 1.92893 A24 1.94225 0.00000 0.00002 -0.00001 0.00001 1.94226 A25 1.88524 0.00000 0.00000 0.00000 0.00000 1.88524 A26 1.87874 0.00000 0.00002 -0.00001 0.00001 1.87875 A27 1.88616 0.00000 0.00000 0.00000 0.00000 1.88616 A28 1.97496 -0.00001 -0.00017 0.00000 -0.00017 1.97480 A29 1.77306 0.00000 -0.00004 0.00002 -0.00003 1.77303 A30 1.90180 0.00000 -0.00002 0.00000 -0.00002 1.90177 A31 1.77322 0.00000 0.00006 -0.00007 -0.00001 1.77321 D1 -2.73098 0.00001 0.00566 0.00122 0.00688 -2.72410 D2 0.57489 0.00000 0.00574 0.00123 0.00697 0.58186 D3 -0.61456 0.00000 0.00582 0.00125 0.00707 -0.60749 D4 2.69131 0.00000 0.00589 0.00126 0.00716 2.69847 D5 1.46333 0.00001 0.00582 0.00129 0.00711 1.47044 D6 -1.51399 0.00000 0.00590 0.00131 0.00720 -1.50678 D7 1.14452 0.00000 0.00067 -0.00004 0.00063 1.14515 D8 -3.00094 0.00000 0.00069 -0.00009 0.00060 -3.00034 D9 -0.89932 -0.00001 0.00070 -0.00014 0.00056 -0.89876 D10 -2.16616 0.00000 0.00057 -0.00005 0.00052 -2.16564 D11 -0.02844 0.00000 0.00060 -0.00010 0.00049 -0.02795 D12 2.07319 0.00000 0.00060 -0.00016 0.00045 2.07363 D13 2.13386 0.00000 -0.00026 0.00006 -0.00020 2.13365 D14 -0.84796 0.00000 -0.00019 0.00006 -0.00013 -0.84809 D15 -1.06544 0.00000 0.00033 -0.00004 0.00029 -1.06515 D16 -3.08504 0.00000 0.00030 -0.00003 0.00027 -3.08476 D17 1.07544 0.00000 0.00032 -0.00004 0.00027 1.07571 D18 3.09065 0.00000 0.00034 -0.00001 0.00033 3.09098 D19 1.07106 0.00000 0.00031 0.00001 0.00032 1.07138 D20 -1.05165 0.00000 0.00032 -0.00001 0.00031 -1.05133 D21 1.05136 0.00000 0.00021 0.00008 0.00028 1.05164 D22 -0.96823 0.00000 0.00018 0.00009 0.00027 -0.96796 D23 -3.09094 0.00000 0.00019 0.00008 0.00027 -3.09067 D24 -1.03050 0.00001 -0.00006 0.00009 0.00002 -1.03048 D25 3.10639 0.00000 0.00002 -0.00004 -0.00002 3.10637 D26 1.06311 0.00000 -0.00010 0.00005 -0.00005 1.06306 D27 1.01753 0.00000 0.00000 -0.00008 -0.00008 1.01745 D28 3.11089 0.00000 -0.00003 -0.00007 -0.00010 3.11079 D29 -1.07650 0.00000 -0.00003 -0.00007 -0.00010 -1.07660 D30 -3.13668 0.00000 0.00000 -0.00010 -0.00010 -3.13679 D31 -1.04333 0.00000 -0.00003 -0.00009 -0.00012 -1.04345 D32 1.05247 0.00000 -0.00003 -0.00009 -0.00012 1.05235 D33 -1.08057 0.00000 0.00003 -0.00012 -0.00009 -1.08066 D34 1.01279 0.00000 0.00000 -0.00011 -0.00011 1.01268 D35 3.10859 0.00000 0.00000 -0.00011 -0.00011 3.10848 D36 -0.62985 0.00000 -0.00084 0.00019 -0.00064 -0.63049 D37 -1.81834 0.00000 -0.00006 -0.00015 -0.00021 -1.81855 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.012550 0.001800 NO RMS Displacement 0.002606 0.001200 NO Predicted change in Energy=-1.051423D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233158 0.928766 1.835861 2 1 0 0.304838 1.989517 2.071854 3 1 0 -0.651353 0.515883 2.318651 4 1 0 1.104311 0.426272 2.271322 5 6 0 0.185280 0.722251 0.363026 6 1 0 1.624615 -2.351081 -0.587093 7 6 0 -0.417214 -0.495552 -0.258315 8 6 0 -1.922546 -0.621834 -0.036029 9 1 0 -2.123371 -0.686975 1.034426 10 1 0 -2.248138 -1.565583 -0.475616 11 6 0 -2.690195 0.540709 -0.650843 12 1 0 -2.501916 0.614143 -1.722495 13 1 0 -3.761460 0.410308 -0.505253 14 1 0 -2.400511 1.489461 -0.198660 15 8 0 0.871805 1.574929 -0.384238 16 8 0 1.887744 0.908727 -1.252051 17 1 0 2.191992 0.189473 -0.678537 18 1 0 -0.203312 -0.481615 -1.330072 19 8 0 0.120964 -1.697479 0.319443 20 8 0 1.533052 -1.711825 0.127045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089047 0.000000 3 H 1.088999 1.773924 0.000000 4 H 1.095917 1.767110 1.758587 0.000000 5 C 1.488014 2.130810 2.137057 2.138648 0.000000 6 H 4.308626 5.258574 4.673635 4.019321 3.524171 7 C 2.614812 3.482329 2.778232 3.092550 1.494024 8 C 3.248907 4.027848 2.907722 3.947690 2.531549 9 H 2.967516 3.759795 2.294109 3.631414 2.786856 10 H 4.209695 5.064190 3.832773 4.769913 3.443694 11 C 3.857496 4.299109 3.602136 4.790659 3.054381 12 H 4.499057 4.915954 4.445795 5.384305 3.403249 13 H 4.659033 5.066572 4.202182 5.602263 4.053143 14 H 3.374888 3.567100 3.216249 4.417574 2.755071 15 O 2.398799 2.554550 3.278292 2.902666 1.325436 16 O 3.503320 3.836931 4.399005 3.641522 2.354067 17 H 3.271969 3.790272 4.144188 3.152902 2.322843 18 H 3.493252 4.235305 3.809057 3.937534 2.113499 19 O 3.034679 4.086404 3.080954 3.047478 2.420978 20 O 3.403307 4.357835 3.812800 3.058300 2.792293 6 7 8 9 10 6 H 0.000000 7 C 2.778516 0.000000 8 C 3.984510 1.526886 0.000000 9 H 4.409760 2.149138 1.091077 0.000000 10 H 3.953182 2.131776 1.090829 1.751498 0.000000 11 C 5.194622 2.528706 1.522757 2.160701 2.159302 12 H 5.206721 2.778709 2.169671 3.071940 2.523948 13 H 6.053245 3.473549 2.160345 2.501594 2.489009 14 H 5.576942 2.806653 2.170822 2.516780 3.071355 15 O 4.002677 2.442195 3.571472 4.012468 4.427777 16 O 3.337327 2.876168 4.282480 4.885006 4.881658 17 H 2.604744 2.730165 4.242694 4.724909 4.778718 18 H 2.718132 1.092982 2.156379 3.052810 2.467062 19 O 1.873491 1.438079 2.336516 2.563077 2.502430 20 O 0.962822 2.330528 3.627096 3.904240 3.831707 11 12 13 14 15 11 C 0.000000 12 H 1.090541 0.000000 13 H 1.088949 1.763428 0.000000 14 H 1.090191 1.760266 1.763733 0.000000 15 O 3.718674 3.754469 4.778926 3.278688 0.000000 16 O 4.631891 4.424614 5.720108 4.453764 1.493002 17 H 4.894883 4.827314 5.960066 4.797013 1.936232 18 H 2.773280 2.576482 3.759823 3.161157 2.505963 19 O 3.722036 4.048778 4.494008 4.096689 3.430392 20 O 4.849209 5.011176 5.738911 5.082050 3.391373 16 17 18 19 20 16 O 0.000000 17 H 0.968922 0.000000 18 H 2.512300 2.571446 0.000000 19 O 3.519008 2.974174 2.074700 0.000000 20 O 2.982449 2.167510 2.579063 1.425207 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238972 -0.813778 1.890776 2 1 0 -0.303832 -1.857207 2.195854 3 1 0 0.643652 -0.364843 2.343932 4 1 0 -1.112591 -0.289097 2.293929 5 6 0 -0.194367 -0.703887 0.407497 6 1 0 -1.653790 2.291894 -0.739309 7 6 0 0.399810 0.474211 -0.293321 8 6 0 1.904642 0.623843 -0.082434 9 1 0 2.106524 0.760162 0.981103 10 1 0 2.223849 1.538718 -0.583452 11 6 0 2.678557 -0.571829 -0.621147 12 1 0 2.489271 -0.716426 -1.685357 13 1 0 3.749201 -0.425724 -0.486296 14 1 0 2.395305 -1.490655 -0.107295 15 8 0 -0.876676 -1.607796 -0.281114 16 8 0 -1.897858 -1.005992 -1.188900 17 1 0 -2.205722 -0.252564 -0.663185 18 1 0 0.184537 0.388820 -1.361486 19 8 0 -0.144930 1.708136 0.205434 20 8 0 -1.557340 1.701347 0.014997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7510900 1.3152043 1.0581623 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 509.4368872366 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 = 509.4247344465 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-14-f035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000173 0.000169 0.000024 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 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) = -497.844152863 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7632, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000889 -0.000003279 -0.000013016 2 1 -0.000000609 0.000002591 0.000005438 3 1 -0.000001241 -0.000001927 -0.000000428 4 1 0.000000605 0.000005553 0.000003065 5 6 0.000028052 0.000016474 0.000004496 6 1 0.000002545 0.000002089 0.000002881 7 6 -0.000012444 0.000015110 -0.000007918 8 6 -0.000004059 0.000001884 -0.000010807 9 1 0.000004499 -0.000001684 0.000004511 10 1 -0.000002105 0.000001452 0.000002773 11 6 -0.000002193 -0.000003214 0.000009292 12 1 0.000002292 0.000005344 -0.000001304 13 1 -0.000001279 -0.000001205 -0.000003374 14 1 -0.000003118 0.000000334 -0.000001678 15 8 -0.006498899 0.004227809 0.005542226 16 8 0.006481033 -0.004243654 -0.005539115 17 1 0.000003404 -0.000009924 0.000001537 18 1 0.000003695 -0.000001838 0.000000465 19 8 -0.000028922 -0.000009072 0.000010298 20 8 0.000029631 -0.000002842 -0.000009342 ------------------------------------------------------------------- Cartesian Forces: Max 0.006498899 RMS 0.001739372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009528542 RMS 0.001021586 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.38D-07 DEPred=-1.05D-08 R= 1.31D+01 Trust test= 1.31D+01 RLast= 1.74D-02 DXMaxT set to 3.31D-01 ITU= 0 0 0 0 0 0 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00034 0.00255 0.00326 0.00516 0.00564 Eigenvalues --- 0.00687 0.01211 0.01432 0.03549 0.04691 Eigenvalues --- 0.04852 0.05098 0.05469 0.05525 0.06548 Eigenvalues --- 0.07207 0.07315 0.08188 0.08621 0.12214 Eigenvalues --- 0.15838 0.15923 0.15979 0.16003 0.16055 Eigenvalues --- 0.16155 0.16843 0.18439 0.19342 0.20255 Eigenvalues --- 0.21531 0.22800 0.25988 0.28912 0.29535 Eigenvalues --- 0.30899 0.32630 0.33490 0.33779 0.34027 Eigenvalues --- 0.34068 0.34099 0.34174 0.34203 0.34285 Eigenvalues --- 0.34307 0.35100 0.36729 0.42056 0.50594 Eigenvalues --- 0.51770 0.55024 0.616371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.87462822D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.30701 -2.44035 0.63342 0.73809 -0.23816 Iteration 1 RMS(Cart)= 0.00192683 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05800 0.00000 0.00007 0.00001 0.00007 2.05807 R2 2.05791 0.00000 -0.00003 -0.00001 -0.00004 2.05787 R3 2.07098 0.00000 -0.00001 0.00000 -0.00002 2.07097 R4 2.81194 0.00000 -0.00007 0.00002 -0.00004 2.81189 R5 2.82330 0.00000 0.00000 -0.00001 -0.00001 2.82329 R6 2.50471 -0.00003 0.00006 -0.00006 0.00000 2.50471 R7 1.81947 0.00000 0.00002 -0.00002 0.00000 1.81947 R8 2.88540 0.00001 0.00001 -0.00002 0.00000 2.88539 R9 2.06544 0.00000 -0.00002 0.00002 0.00000 2.06544 R10 2.71757 0.00001 0.00003 0.00001 0.00004 2.71761 R11 2.06184 0.00000 0.00002 0.00000 0.00002 2.06186 R12 2.06137 0.00000 0.00000 -0.00001 0.00000 2.06137 R13 2.87759 0.00000 -0.00003 0.00002 -0.00001 2.87758 R14 2.06082 0.00000 0.00001 0.00000 0.00001 2.06083 R15 2.05782 0.00000 0.00001 -0.00001 0.00001 2.05782 R16 2.06016 0.00000 -0.00001 0.00000 -0.00001 2.06015 R17 2.82137 0.00953 0.00000 0.00000 0.00000 2.82137 R18 1.83100 0.00001 0.00003 0.00000 0.00003 1.83103 R19 2.69325 0.00003 0.00004 0.00005 0.00009 2.69335 A1 1.90358 0.00000 0.00001 0.00000 0.00000 1.90359 A2 1.88407 -0.00001 -0.00020 -0.00003 -0.00023 1.88385 A3 1.93027 0.00001 0.00019 0.00003 0.00022 1.93049 A4 1.87093 0.00000 0.00010 0.00001 0.00011 1.87103 A5 1.93913 0.00000 -0.00009 0.00002 -0.00007 1.93905 A6 1.93396 0.00001 -0.00001 -0.00003 -0.00003 1.93393 A7 2.13856 0.00001 0.00015 0.00003 0.00018 2.13873 A8 2.03990 0.00001 -0.00011 0.00003 -0.00008 2.03982 A9 2.09300 -0.00002 0.00000 -0.00004 -0.00004 2.09295 A10 1.98717 0.00001 0.00011 -0.00003 0.00008 1.98725 A11 1.89493 0.00000 -0.00006 0.00003 -0.00003 1.89490 A12 1.94256 0.00000 -0.00002 0.00000 -0.00002 1.94254 A13 1.91426 0.00000 0.00002 0.00001 0.00003 1.91429 A14 1.81454 0.00000 -0.00001 -0.00002 -0.00003 1.81451 A15 1.90855 0.00000 -0.00004 0.00001 -0.00003 1.90853 A16 1.90629 -0.00001 -0.00008 0.00002 -0.00005 1.90623 A17 1.88300 0.00000 0.00000 -0.00002 -0.00002 1.88298 A18 1.95528 0.00001 0.00011 -0.00002 0.00008 1.95536 A19 1.86374 0.00000 -0.00002 0.00001 -0.00002 1.86372 A20 1.92720 0.00000 0.00000 0.00000 0.00000 1.92720 A21 1.92552 0.00000 -0.00002 0.00002 0.00000 1.92552 A22 1.94028 0.00000 0.00002 0.00000 0.00002 1.94030 A23 1.92893 0.00000 -0.00002 0.00000 -0.00002 1.92891 A24 1.94226 0.00000 0.00003 0.00000 0.00004 1.94230 A25 1.88524 0.00000 -0.00001 0.00000 -0.00001 1.88523 A26 1.87875 0.00000 -0.00003 0.00000 -0.00004 1.87872 A27 1.88616 0.00000 0.00001 0.00000 0.00001 1.88617 A28 1.97480 0.00000 -0.00005 0.00004 -0.00001 1.97478 A29 1.77303 0.00001 0.00004 0.00001 0.00005 1.77308 A30 1.90177 0.00000 -0.00003 -0.00001 -0.00004 1.90173 A31 1.77321 0.00001 -0.00006 0.00008 0.00002 1.77323 D1 -2.72410 0.00000 0.00488 0.00045 0.00533 -2.71877 D2 0.58186 0.00000 0.00454 0.00039 0.00493 0.58679 D3 -0.60749 0.00000 0.00495 0.00048 0.00543 -0.60206 D4 2.69847 0.00000 0.00461 0.00042 0.00503 2.70350 D5 1.47044 0.00000 0.00501 0.00049 0.00550 1.47594 D6 -1.50678 0.00000 0.00466 0.00043 0.00509 -1.50169 D7 1.14515 -0.00001 -0.00025 -0.00013 -0.00038 1.14477 D8 -3.00034 0.00000 -0.00020 -0.00012 -0.00031 -3.00065 D9 -0.89876 0.00000 -0.00030 -0.00008 -0.00038 -0.89914 D10 -2.16564 0.00000 0.00009 -0.00006 0.00003 -2.16561 D11 -0.02795 0.00000 0.00015 -0.00005 0.00010 -0.02785 D12 2.07363 0.00000 0.00005 -0.00001 0.00003 2.07367 D13 2.13365 0.00000 0.00016 -0.00005 0.00011 2.13376 D14 -0.84809 0.00000 -0.00019 -0.00011 -0.00030 -0.84839 D15 -1.06515 0.00000 -0.00063 0.00011 -0.00052 -1.06568 D16 -3.08476 0.00000 -0.00056 0.00010 -0.00046 -3.08523 D17 1.07571 0.00000 -0.00061 0.00011 -0.00051 1.07521 D18 3.09098 0.00000 -0.00064 0.00009 -0.00055 3.09043 D19 1.07138 0.00000 -0.00058 0.00008 -0.00050 1.07088 D20 -1.05133 0.00000 -0.00062 0.00009 -0.00054 -1.05187 D21 1.05164 0.00000 -0.00060 0.00008 -0.00052 1.05112 D22 -0.96796 0.00000 -0.00053 0.00007 -0.00046 -0.96843 D23 -3.09067 0.00000 -0.00058 0.00007 -0.00051 -3.09118 D24 -1.03048 0.00001 0.00003 -0.00007 -0.00005 -1.03053 D25 3.10637 0.00000 -0.00009 -0.00002 -0.00011 3.10626 D26 1.06306 0.00000 -0.00009 -0.00003 -0.00012 1.06294 D27 1.01745 0.00000 -0.00101 0.00004 -0.00096 1.01649 D28 3.11079 0.00000 -0.00102 0.00004 -0.00098 3.10981 D29 -1.07660 0.00000 -0.00100 0.00005 -0.00096 -1.07756 D30 -3.13679 0.00000 -0.00103 0.00006 -0.00098 -3.13776 D31 -1.04345 0.00000 -0.00105 0.00006 -0.00099 -1.04444 D32 1.05235 0.00000 -0.00103 0.00006 -0.00097 1.05138 D33 -1.08066 0.00000 -0.00107 0.00007 -0.00100 -1.08166 D34 1.01268 0.00000 -0.00109 0.00007 -0.00101 1.01167 D35 3.10848 0.00000 -0.00107 0.00008 -0.00099 3.10748 D36 -0.63049 0.00000 0.00054 0.00053 0.00106 -0.62943 D37 -1.81855 0.00000 -0.00050 0.00009 -0.00040 -1.81895 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.009762 0.001800 NO RMS Displacement 0.001927 0.001200 NO Predicted change in Energy=-2.049872D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233067 0.929062 1.835654 2 1 0 0.299672 1.990183 2.071649 3 1 0 -0.649150 0.511844 2.318872 4 1 0 1.106967 0.431054 2.270739 5 6 0 0.185503 0.722035 0.362905 6 1 0 1.624291 -2.351912 -0.586801 7 6 0 -0.417230 -0.495663 -0.258397 8 6 0 -1.922597 -0.621705 -0.036226 9 1 0 -2.123422 -0.687308 1.034211 10 1 0 -2.248362 -1.565201 -0.476227 11 6 0 -2.690063 0.541240 -0.650488 12 1 0 -2.501031 0.615760 -1.721937 13 1 0 -3.761405 0.410428 -0.505809 14 1 0 -2.400954 1.489644 -0.197219 15 8 0 0.872205 1.574512 -0.384426 16 8 0 1.888271 0.908051 -1.251891 17 1 0 2.191690 0.188287 -0.678552 18 1 0 -0.203207 -0.481829 -1.330130 19 8 0 0.120684 -1.697680 0.319467 20 8 0 1.532815 -1.712307 0.127034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089085 0.000000 3 H 1.088980 1.773941 0.000000 4 H 1.095908 1.766988 1.758634 0.000000 5 C 1.487990 2.130972 2.136969 2.138597 0.000000 6 H 4.309129 5.260776 4.670393 4.022196 3.524373 7 C 2.614915 3.481737 2.776900 3.094917 1.494019 8 C 3.248954 4.025366 2.907420 3.950778 2.531606 9 H 2.967828 3.757209 2.293861 3.635264 2.787119 10 H 4.209944 5.062104 3.831993 4.773792 3.443732 11 C 3.856941 4.295111 3.603233 4.791988 3.054265 12 H 4.497767 4.911646 4.446167 5.384536 3.402253 13 H 4.659102 5.062732 4.204193 5.604524 4.053374 14 H 3.374151 3.562539 3.218016 4.417798 2.755490 15 O 2.398721 2.555950 3.278964 2.900433 1.325435 16 O 3.503296 3.839346 4.398390 3.639627 2.354057 17 H 3.272031 3.793438 4.142417 3.151805 2.322564 18 H 3.493300 4.235072 3.808080 3.939057 2.113469 19 O 3.035001 4.086871 3.077704 3.051512 2.420973 20 O 3.403757 4.360115 3.809458 3.061178 2.792294 6 7 8 9 10 6 H 0.000000 7 C 2.778726 0.000000 8 C 3.984616 1.526884 0.000000 9 H 4.409528 2.149105 1.091087 0.000000 10 H 3.953300 2.131760 1.090829 1.751493 0.000000 11 C 5.195001 2.528769 1.522749 2.160699 2.159296 12 H 5.207100 2.778387 2.169684 3.071958 2.524327 13 H 6.053329 3.473574 2.160329 2.501934 2.488630 14 H 5.577806 2.807195 2.170838 2.516458 3.071352 15 O 4.002923 2.442161 3.571488 4.012747 4.427658 16 O 3.337573 2.876244 4.282605 4.885193 4.881635 17 H 2.604414 2.729613 4.242173 4.724449 4.778045 18 H 2.718363 1.092982 2.156398 3.052795 2.466881 19 O 1.873546 1.438098 2.336501 2.562757 2.502611 20 O 0.962820 2.330548 3.627111 3.904057 3.831822 11 12 13 14 15 11 C 0.000000 12 H 1.090546 0.000000 13 H 1.088952 1.763426 0.000000 14 H 1.090186 1.760242 1.763735 0.000000 15 O 3.718628 3.753246 4.779138 3.279606 0.000000 16 O 4.632211 4.424064 5.720411 4.455113 1.493002 17 H 4.894577 4.826284 5.959742 4.797665 1.936277 18 H 2.773633 2.576472 3.759840 3.162323 2.505874 19 O 3.722080 4.048794 4.493975 4.096909 3.430378 20 O 4.849300 5.011038 5.738924 5.082536 3.391338 16 17 18 19 20 16 O 0.000000 17 H 0.968938 0.000000 18 H 2.512403 2.570825 0.000000 19 O 3.519001 2.973547 2.074698 0.000000 20 O 2.982291 2.166874 2.578987 1.425257 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238318 -0.814801 1.890427 2 1 0 -0.297744 -1.858670 2.195244 3 1 0 0.641911 -0.361383 2.343733 4 1 0 -1.114760 -0.295012 2.293766 5 6 0 -0.194269 -0.703976 0.407223 6 1 0 -1.654212 2.292321 -0.738191 7 6 0 0.399696 0.474392 -0.293308 8 6 0 1.904547 0.624175 -0.082688 9 1 0 2.106531 0.760725 0.980810 10 1 0 2.223582 1.539004 -0.583898 11 6 0 2.678570 -0.571482 -0.621257 12 1 0 2.488434 -0.716921 -1.685206 13 1 0 3.749261 -0.424738 -0.487450 14 1 0 2.396241 -1.490111 -0.106557 15 8 0 -0.876577 -1.607708 -0.281619 16 8 0 -1.898195 -1.005685 -1.188770 17 1 0 -2.205390 -0.251992 -0.663015 18 1 0 0.184178 0.389332 -1.361450 19 8 0 -0.145086 1.708115 0.205958 20 8 0 -1.557565 1.701228 0.015661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7511431 1.3152076 1.0580961 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 509.4341090004 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 = 509.4219565386 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-14-f035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000160 -0.000075 -0.000077 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 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) = -497.844152918 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7632, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001872 -0.000001203 -0.000000655 2 1 0.000000363 -0.000000089 0.000000637 3 1 0.000000934 0.000001415 0.000000280 4 1 0.000000291 0.000001166 -0.000000322 5 6 0.000014287 0.000015904 -0.000008182 6 1 -0.000004135 0.000000981 0.000001814 7 6 0.000000176 0.000009125 -0.000002178 8 6 -0.000001257 -0.000003354 0.000000071 9 1 -0.000000098 -0.000000092 -0.000000938 10 1 -0.000001025 0.000000963 0.000000958 11 6 -0.000002391 0.000000734 0.000000800 12 1 0.000000301 0.000000903 0.000000280 13 1 0.000000450 0.000001002 -0.000000507 14 1 0.000000005 0.000000159 -0.000000127 15 8 -0.006485492 0.004230121 0.005536057 16 8 0.006473337 -0.004243418 -0.005527740 17 1 0.000001395 -0.000004062 0.000000002 18 1 -0.000000012 -0.000000396 0.000000296 19 8 -0.000003259 -0.000010163 -0.000000188 20 8 0.000008001 0.000000303 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.006485492 RMS 0.001737196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009513481 RMS 0.001019956 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.56D-08 DEPred=-2.05D-08 R= 2.71D+00 Trust test= 2.71D+00 RLast= 1.33D-02 DXMaxT set to 3.31D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00038 0.00181 0.00299 0.00459 0.00571 Eigenvalues --- 0.00690 0.01192 0.01433 0.03546 0.04693 Eigenvalues --- 0.04830 0.05130 0.05468 0.05524 0.06580 Eigenvalues --- 0.07201 0.07313 0.08181 0.08617 0.12199 Eigenvalues --- 0.15782 0.15908 0.15978 0.16004 0.16044 Eigenvalues --- 0.16183 0.16814 0.18453 0.19365 0.20287 Eigenvalues --- 0.20935 0.22874 0.25909 0.28406 0.29280 Eigenvalues --- 0.30656 0.32337 0.33474 0.33940 0.34022 Eigenvalues --- 0.34050 0.34121 0.34163 0.34203 0.34234 Eigenvalues --- 0.34333 0.35119 0.36729 0.40466 0.50318 Eigenvalues --- 0.51777 0.55720 0.607141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.86045703D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18583 -0.14352 -0.47653 0.71872 -0.28450 Iteration 1 RMS(Cart)= 0.00027593 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05807 0.00000 0.00001 0.00000 0.00001 2.05808 R2 2.05787 0.00000 0.00000 -0.00001 0.00000 2.05787 R3 2.07097 0.00000 0.00000 0.00000 0.00000 2.07096 R4 2.81189 0.00000 0.00000 0.00000 0.00000 2.81189 R5 2.82329 0.00000 0.00000 0.00000 0.00000 2.82329 R6 2.50471 -0.00002 -0.00002 -0.00002 -0.00004 2.50467 R7 1.81947 0.00000 0.00000 0.00000 0.00000 1.81946 R8 2.88539 0.00000 0.00000 0.00001 0.00001 2.88541 R9 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R10 2.71761 0.00001 0.00003 0.00001 0.00004 2.71765 R11 2.06186 0.00000 0.00000 0.00000 0.00000 2.06185 R12 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R13 2.87758 0.00000 0.00000 0.00000 0.00000 2.87758 R14 2.06083 0.00000 0.00000 0.00000 0.00000 2.06084 R15 2.05782 0.00000 0.00000 0.00000 0.00000 2.05782 R16 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R17 2.82137 0.00951 0.00000 0.00000 0.00000 2.82137 R18 1.83103 0.00000 0.00001 0.00000 0.00001 1.83104 R19 2.69335 0.00000 0.00004 -0.00002 0.00002 2.69337 A1 1.90359 0.00000 -0.00001 0.00000 -0.00001 1.90357 A2 1.88385 0.00000 -0.00002 0.00000 -0.00003 1.88382 A3 1.93049 0.00000 0.00002 0.00000 0.00001 1.93050 A4 1.87103 0.00000 0.00001 0.00001 0.00002 1.87105 A5 1.93905 0.00000 0.00000 0.00000 0.00000 1.93906 A6 1.93393 0.00000 0.00001 0.00000 0.00000 1.93394 A7 2.13873 0.00000 0.00003 0.00001 0.00004 2.13877 A8 2.03982 0.00000 0.00001 -0.00001 0.00000 2.03982 A9 2.09295 -0.00001 -0.00002 0.00001 -0.00002 2.09294 A10 1.98725 0.00000 0.00002 0.00001 0.00003 1.98728 A11 1.89490 0.00000 -0.00001 -0.00001 -0.00002 1.89488 A12 1.94254 0.00000 0.00001 0.00001 0.00003 1.94257 A13 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A14 1.81451 0.00000 -0.00002 -0.00001 -0.00002 1.81449 A15 1.90853 0.00000 -0.00001 -0.00001 -0.00002 1.90851 A16 1.90623 0.00000 -0.00002 0.00001 0.00000 1.90623 A17 1.88298 0.00000 0.00000 0.00000 0.00000 1.88298 A18 1.95536 0.00000 0.00002 0.00000 0.00001 1.95538 A19 1.86372 0.00000 -0.00001 0.00000 -0.00001 1.86372 A20 1.92720 0.00000 0.00000 -0.00001 0.00000 1.92720 A21 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A22 1.94030 0.00000 0.00001 0.00000 0.00000 1.94030 A23 1.92891 0.00000 0.00000 0.00001 0.00001 1.92892 A24 1.94230 0.00000 0.00001 -0.00001 0.00000 1.94230 A25 1.88523 0.00000 0.00000 0.00000 0.00000 1.88523 A26 1.87872 0.00000 -0.00001 0.00000 -0.00001 1.87871 A27 1.88617 0.00000 0.00000 0.00000 0.00000 1.88617 A28 1.97478 0.00000 0.00002 0.00001 0.00003 1.97482 A29 1.77308 0.00000 0.00003 0.00000 0.00003 1.77311 A30 1.90173 0.00000 -0.00001 0.00001 0.00000 1.90173 A31 1.77323 -0.00001 -0.00001 -0.00004 -0.00004 1.77318 D1 -2.71877 0.00000 0.00034 0.00006 0.00040 -2.71837 D2 0.58679 0.00000 0.00024 0.00002 0.00026 0.58705 D3 -0.60206 0.00000 0.00033 0.00006 0.00039 -0.60167 D4 2.70350 0.00000 0.00024 0.00002 0.00026 2.70376 D5 1.47594 0.00000 0.00035 0.00007 0.00042 1.47636 D6 -1.50169 0.00000 0.00025 0.00003 0.00028 -1.50140 D7 1.14477 0.00000 -0.00016 -0.00008 -0.00024 1.14453 D8 -3.00065 0.00000 -0.00016 -0.00008 -0.00023 -3.00088 D9 -0.89914 0.00000 -0.00017 -0.00008 -0.00025 -0.89939 D10 -2.16561 0.00000 -0.00006 -0.00004 -0.00010 -2.16571 D11 -0.02785 0.00000 -0.00005 -0.00004 -0.00009 -0.02794 D12 2.07367 0.00000 -0.00006 -0.00005 -0.00011 2.07355 D13 2.13376 0.00000 0.00008 0.00002 0.00010 2.13387 D14 -0.84839 0.00000 -0.00002 -0.00001 -0.00003 -0.84843 D15 -1.06568 0.00000 -0.00022 0.00000 -0.00022 -1.06590 D16 -3.08523 0.00000 -0.00020 -0.00001 -0.00021 -3.08543 D17 1.07521 0.00000 -0.00022 0.00000 -0.00022 1.07499 D18 3.09043 0.00000 -0.00022 0.00000 -0.00022 3.09021 D19 1.07088 0.00000 -0.00020 -0.00001 -0.00021 1.07067 D20 -1.05187 0.00000 -0.00022 0.00000 -0.00022 -1.05209 D21 1.05112 0.00000 -0.00020 0.00001 -0.00018 1.05094 D22 -0.96843 0.00000 -0.00018 0.00001 -0.00017 -0.96860 D23 -3.09118 0.00000 -0.00020 0.00001 -0.00018 -3.09136 D24 -1.03053 0.00000 0.00001 0.00001 0.00003 -1.03050 D25 3.10626 0.00000 -0.00001 0.00000 -0.00001 3.10625 D26 1.06294 0.00000 0.00000 0.00001 0.00001 1.06295 D27 1.01649 0.00000 -0.00023 0.00004 -0.00019 1.01630 D28 3.10981 0.00000 -0.00023 0.00004 -0.00019 3.10963 D29 -1.07756 0.00000 -0.00022 0.00004 -0.00018 -1.07774 D30 -3.13776 0.00000 -0.00024 0.00005 -0.00019 -3.13795 D31 -1.04444 0.00000 -0.00024 0.00005 -0.00019 -1.04462 D32 1.05138 0.00000 -0.00023 0.00005 -0.00018 1.05120 D33 -1.08166 0.00000 -0.00024 0.00004 -0.00020 -1.08186 D34 1.01167 0.00000 -0.00025 0.00005 -0.00020 1.01147 D35 3.10748 0.00000 -0.00024 0.00005 -0.00019 3.10729 D36 -0.62943 0.00000 0.00028 0.00021 0.00048 -0.62894 D37 -1.81895 0.00000 -0.00009 -0.00010 -0.00019 -1.81915 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001035 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-2.125570D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.089 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,5) 1.488 -DE/DX = 0.0 ! ! R5 R(5,7) 1.494 -DE/DX = 0.0 ! ! R6 R(5,15) 1.3254 -DE/DX = 0.0 ! ! R7 R(6,20) 0.9628 -DE/DX = 0.0 ! ! R8 R(7,8) 1.5269 -DE/DX = 0.0 ! ! R9 R(7,18) 1.093 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4381 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0911 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0908 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5227 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0905 -DE/DX = 0.0 ! ! R15 R(11,13) 1.089 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R17 R(15,16) 1.493 -DE/DX = 0.0095 ! ! R18 R(16,17) 0.9689 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4253 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0675 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.9364 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.6088 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.2024 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0995 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.8061 -DE/DX = 0.0 ! ! A7 A(1,5,7) 122.5405 -DE/DX = 0.0 ! ! A8 A(1,5,15) 116.8732 -DE/DX = 0.0 ! ! A9 A(7,5,15) 119.9174 -DE/DX = 0.0 ! ! A10 A(5,7,8) 113.8609 -DE/DX = 0.0 ! ! A11 A(5,7,18) 108.5698 -DE/DX = 0.0 ! ! A12 A(5,7,19) 111.2996 -DE/DX = 0.0 ! ! A13 A(8,7,18) 109.6807 -DE/DX = 0.0 ! ! A14 A(8,7,19) 103.9639 -DE/DX = 0.0 ! ! A15 A(18,7,19) 109.3507 -DE/DX = 0.0 ! ! A16 A(7,8,9) 109.2191 -DE/DX = 0.0 ! ! A17 A(7,8,10) 107.8869 -DE/DX = 0.0 ! ! A18 A(7,8,11) 112.0341 -DE/DX = 0.0 ! ! A19 A(9,8,10) 106.7836 -DE/DX = 0.0 ! ! A20 A(9,8,11) 110.4206 -DE/DX = 0.0 ! ! A21 A(10,8,11) 110.3244 -DE/DX = 0.0 ! ! A22 A(8,11,12) 111.1709 -DE/DX = 0.0 ! ! A23 A(8,11,13) 110.5187 -DE/DX = 0.0 ! ! A24 A(8,11,14) 111.2855 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.0157 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.6425 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.0694 -DE/DX = 0.0 ! ! A28 A(5,15,16) 113.1468 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.59 -DE/DX = 0.0 ! ! A30 A(7,19,20) 108.9611 -DE/DX = 0.0 ! ! A31 A(6,20,19) 101.5985 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) -155.7741 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 33.6204 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) -34.4955 -DE/DX = 0.0 ! ! D4 D(3,1,5,15) 154.899 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) 84.5651 -DE/DX = 0.0 ! ! D6 D(4,1,5,15) -86.0404 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) 65.5905 -DE/DX = 0.0 ! ! D8 D(1,5,7,18) -171.9247 -DE/DX = 0.0 ! ! D9 D(1,5,7,19) -51.5167 -DE/DX = 0.0 ! ! D10 D(15,5,7,8) -124.0804 -DE/DX = 0.0 ! ! D11 D(15,5,7,18) -1.5956 -DE/DX = 0.0 ! ! D12 D(15,5,7,19) 118.8123 -DE/DX = 0.0 ! ! D13 D(1,5,15,16) 122.2556 -DE/DX = 0.0 ! ! D14 D(7,5,15,16) -48.6094 -DE/DX = 0.0 ! ! D15 D(5,7,8,9) -61.0588 -DE/DX = 0.0 ! ! D16 D(5,7,8,10) -176.7704 -DE/DX = 0.0 ! ! D17 D(5,7,8,11) 61.6048 -DE/DX = 0.0 ! ! D18 D(18,7,8,9) 177.0686 -DE/DX = 0.0 ! ! D19 D(18,7,8,10) 61.357 -DE/DX = 0.0 ! ! D20 D(18,7,8,11) -60.2678 -DE/DX = 0.0 ! ! D21 D(19,7,8,9) 60.2248 -DE/DX = 0.0 ! ! D22 D(19,7,8,10) -55.4868 -DE/DX = 0.0 ! ! D23 D(19,7,8,11) -177.1116 -DE/DX = 0.0 ! ! D24 D(5,7,19,20) -59.0447 -DE/DX = 0.0 ! ! D25 D(8,7,19,20) 177.9757 -DE/DX = 0.0 ! ! D26 D(18,7,19,20) 60.9018 -DE/DX = 0.0 ! ! D27 D(7,8,11,12) 58.2403 -DE/DX = 0.0 ! ! D28 D(7,8,11,13) 178.1791 -DE/DX = 0.0 ! ! D29 D(7,8,11,14) -61.7394 -DE/DX = 0.0 ! ! D30 D(9,8,11,12) -179.7805 -DE/DX = 0.0 ! ! D31 D(9,8,11,13) -59.8417 -DE/DX = 0.0 ! ! D32 D(9,8,11,14) 60.2398 -DE/DX = 0.0 ! ! D33 D(10,8,11,12) -61.9746 -DE/DX = 0.0 ! ! D34 D(10,8,11,13) 57.9642 -DE/DX = 0.0 ! ! D35 D(10,8,11,14) 178.0457 -DE/DX = 0.0 ! ! D36 D(5,15,16,17) -36.0635 -DE/DX = 0.0 ! ! D37 D(7,19,20,6) -104.2184 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233067 0.929062 1.835654 2 1 0 0.299672 1.990183 2.071649 3 1 0 -0.649150 0.511844 2.318872 4 1 0 1.106967 0.431054 2.270739 5 6 0 0.185503 0.722035 0.362905 6 1 0 1.624291 -2.351912 -0.586801 7 6 0 -0.417230 -0.495663 -0.258397 8 6 0 -1.922597 -0.621705 -0.036226 9 1 0 -2.123422 -0.687308 1.034211 10 1 0 -2.248362 -1.565201 -0.476227 11 6 0 -2.690063 0.541240 -0.650488 12 1 0 -2.501031 0.615760 -1.721937 13 1 0 -3.761405 0.410428 -0.505809 14 1 0 -2.400954 1.489644 -0.197219 15 8 0 0.872205 1.574512 -0.384426 16 8 0 1.888271 0.908051 -1.251891 17 1 0 2.191690 0.188287 -0.678552 18 1 0 -0.203207 -0.481829 -1.330130 19 8 0 0.120684 -1.697680 0.319467 20 8 0 1.532815 -1.712307 0.127034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089085 0.000000 3 H 1.088980 1.773941 0.000000 4 H 1.095908 1.766988 1.758634 0.000000 5 C 1.487990 2.130972 2.136969 2.138597 0.000000 6 H 4.309129 5.260776 4.670393 4.022196 3.524373 7 C 2.614915 3.481737 2.776900 3.094917 1.494019 8 C 3.248954 4.025366 2.907420 3.950778 2.531606 9 H 2.967828 3.757209 2.293861 3.635264 2.787119 10 H 4.209944 5.062104 3.831993 4.773792 3.443732 11 C 3.856941 4.295111 3.603233 4.791988 3.054265 12 H 4.497767 4.911646 4.446167 5.384536 3.402253 13 H 4.659102 5.062732 4.204193 5.604524 4.053374 14 H 3.374151 3.562539 3.218016 4.417798 2.755490 15 O 2.398721 2.555950 3.278964 2.900433 1.325435 16 O 3.503296 3.839346 4.398390 3.639627 2.354057 17 H 3.272031 3.793438 4.142417 3.151805 2.322564 18 H 3.493300 4.235072 3.808080 3.939057 2.113469 19 O 3.035001 4.086871 3.077704 3.051512 2.420973 20 O 3.403757 4.360115 3.809458 3.061178 2.792294 6 7 8 9 10 6 H 0.000000 7 C 2.778726 0.000000 8 C 3.984616 1.526884 0.000000 9 H 4.409528 2.149105 1.091087 0.000000 10 H 3.953300 2.131760 1.090829 1.751493 0.000000 11 C 5.195001 2.528769 1.522749 2.160699 2.159296 12 H 5.207100 2.778387 2.169684 3.071958 2.524327 13 H 6.053329 3.473574 2.160329 2.501934 2.488630 14 H 5.577806 2.807195 2.170838 2.516458 3.071352 15 O 4.002923 2.442161 3.571488 4.012747 4.427658 16 O 3.337573 2.876244 4.282605 4.885193 4.881635 17 H 2.604414 2.729613 4.242173 4.724449 4.778045 18 H 2.718363 1.092982 2.156398 3.052795 2.466881 19 O 1.873546 1.438098 2.336501 2.562757 2.502611 20 O 0.962820 2.330548 3.627111 3.904057 3.831822 11 12 13 14 15 11 C 0.000000 12 H 1.090546 0.000000 13 H 1.088952 1.763426 0.000000 14 H 1.090186 1.760242 1.763735 0.000000 15 O 3.718628 3.753246 4.779138 3.279606 0.000000 16 O 4.632211 4.424064 5.720411 4.455113 1.493002 17 H 4.894577 4.826284 5.959742 4.797665 1.936277 18 H 2.773633 2.576472 3.759840 3.162323 2.505874 19 O 3.722080 4.048794 4.493975 4.096909 3.430378 20 O 4.849300 5.011038 5.738924 5.082536 3.391338 16 17 18 19 20 16 O 0.000000 17 H 0.968938 0.000000 18 H 2.512403 2.570825 0.000000 19 O 3.519001 2.973547 2.074698 0.000000 20 O 2.982291 2.166874 2.578987 1.425257 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238318 -0.814801 1.890427 2 1 0 -0.297744 -1.858670 2.195244 3 1 0 0.641911 -0.361383 2.343733 4 1 0 -1.114760 -0.295012 2.293766 5 6 0 -0.194269 -0.703976 0.407223 6 1 0 -1.654212 2.292321 -0.738191 7 6 0 0.399696 0.474392 -0.293308 8 6 0 1.904547 0.624175 -0.082688 9 1 0 2.106531 0.760725 0.980810 10 1 0 2.223582 1.539004 -0.583898 11 6 0 2.678570 -0.571482 -0.621257 12 1 0 2.488434 -0.716921 -1.685206 13 1 0 3.749261 -0.424738 -0.487450 14 1 0 2.396241 -1.490111 -0.106557 15 8 0 -0.876577 -1.607708 -0.281619 16 8 0 -1.898195 -1.005685 -1.188770 17 1 0 -2.205390 -0.251992 -0.663015 18 1 0 0.184178 0.389332 -1.361450 19 8 0 -0.145086 1.708115 0.205958 20 8 0 -1.557565 1.701228 0.015661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7511431 1.3152076 1.0580961 ********************************************************************** 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 -- -19.32987 -19.32843 -19.32792 -19.29707 -10.35384 Alpha occ. eigenvalues -- -10.35236 -10.29900 -10.29019 -10.28346 -1.25324 Alpha occ. eigenvalues -- -1.22788 -1.05113 -1.03151 -0.89914 -0.85479 Alpha occ. eigenvalues -- -0.79251 -0.73037 -0.67763 -0.65031 -0.61566 Alpha occ. eigenvalues -- -0.60147 -0.56783 -0.55077 -0.54462 -0.53375 Alpha occ. eigenvalues -- -0.50713 -0.49764 -0.48952 -0.47681 -0.46182 Alpha occ. eigenvalues -- -0.44911 -0.43371 -0.43277 -0.40822 -0.38744 Alpha occ. eigenvalues -- -0.35576 -0.26812 Alpha virt. eigenvalues -- 0.02627 0.03243 0.03602 0.04313 0.05087 Alpha virt. eigenvalues -- 0.05417 0.05871 0.06031 0.06935 0.07558 Alpha virt. eigenvalues -- 0.07720 0.08206 0.09194 0.10472 0.10645 Alpha virt. eigenvalues -- 0.11077 0.11506 0.11787 0.12162 0.12694 Alpha virt. eigenvalues -- 0.12987 0.13969 0.14181 0.14560 0.14941 Alpha virt. eigenvalues -- 0.15249 0.16331 0.16676 0.17027 0.17755 Alpha virt. eigenvalues -- 0.18126 0.18426 0.18619 0.19561 0.20165 Alpha virt. eigenvalues -- 0.20840 0.21086 0.21886 0.22671 0.23347 Alpha virt. eigenvalues -- 0.23675 0.24256 0.25284 0.25401 0.25801 Alpha virt. eigenvalues -- 0.26706 0.26839 0.26966 0.27631 0.28097 Alpha virt. eigenvalues -- 0.28766 0.29388 0.29728 0.30248 0.30772 Alpha virt. eigenvalues -- 0.31232 0.31894 0.32136 0.32807 0.33249 Alpha virt. eigenvalues -- 0.33731 0.34036 0.34771 0.34951 0.35285 Alpha virt. eigenvalues -- 0.35844 0.36507 0.37200 0.37497 0.38093 Alpha virt. eigenvalues -- 0.38382 0.38899 0.39378 0.40082 0.40570 Alpha virt. eigenvalues -- 0.40862 0.40965 0.41608 0.42132 0.42734 Alpha virt. eigenvalues -- 0.43414 0.43973 0.44065 0.44730 0.45044 Alpha virt. eigenvalues -- 0.45565 0.46216 0.46959 0.47040 0.47679 Alpha virt. eigenvalues -- 0.47946 0.48559 0.48731 0.49623 0.50228 Alpha virt. eigenvalues -- 0.51005 0.51299 0.51695 0.52198 0.52689 Alpha virt. eigenvalues -- 0.53064 0.54263 0.54596 0.55312 0.55721 Alpha virt. eigenvalues -- 0.56140 0.56590 0.57114 0.57349 0.58177 Alpha virt. eigenvalues -- 0.58588 0.59012 0.60293 0.60732 0.61082 Alpha virt. eigenvalues -- 0.62341 0.62719 0.64077 0.64439 0.65208 Alpha virt. eigenvalues -- 0.65501 0.66792 0.67456 0.68602 0.68996 Alpha virt. eigenvalues -- 0.69460 0.70858 0.71593 0.72310 0.72794 Alpha virt. eigenvalues -- 0.74148 0.74317 0.74879 0.75249 0.76480 Alpha virt. eigenvalues -- 0.77080 0.77748 0.78373 0.78964 0.79505 Alpha virt. eigenvalues -- 0.80070 0.81020 0.81151 0.82023 0.82464 Alpha virt. eigenvalues -- 0.82909 0.83760 0.84791 0.85873 0.86591 Alpha virt. eigenvalues -- 0.86723 0.87764 0.88162 0.88651 0.89823 Alpha virt. eigenvalues -- 0.90361 0.91181 0.91299 0.91884 0.92149 Alpha virt. eigenvalues -- 0.93260 0.93967 0.94484 0.95115 0.95810 Alpha virt. eigenvalues -- 0.95911 0.96858 0.97432 0.97594 0.98839 Alpha virt. eigenvalues -- 0.99934 1.00138 1.01056 1.01438 1.02273 Alpha virt. eigenvalues -- 1.02589 1.02905 1.03579 1.04056 1.05023 Alpha virt. eigenvalues -- 1.05469 1.06726 1.06902 1.07764 1.08016 Alpha virt. eigenvalues -- 1.08971 1.09633 1.09814 1.10574 1.11417 Alpha virt. eigenvalues -- 1.12499 1.13613 1.14353 1.14592 1.15491 Alpha virt. eigenvalues -- 1.16392 1.16734 1.16989 1.17384 1.18923 Alpha virt. eigenvalues -- 1.19450 1.19771 1.21038 1.21115 1.21686 Alpha virt. eigenvalues -- 1.21917 1.22880 1.23314 1.24184 1.25252 Alpha virt. eigenvalues -- 1.25760 1.27850 1.28152 1.29522 1.29860 Alpha virt. eigenvalues -- 1.30233 1.30429 1.31770 1.32727 1.33362 Alpha virt. eigenvalues -- 1.34563 1.36240 1.36574 1.37121 1.37462 Alpha virt. eigenvalues -- 1.38658 1.39805 1.40904 1.41811 1.42066 Alpha virt. eigenvalues -- 1.43429 1.43724 1.45024 1.45480 1.45784 Alpha virt. eigenvalues -- 1.46959 1.47419 1.47538 1.49062 1.49911 Alpha virt. eigenvalues -- 1.50636 1.50888 1.51778 1.52167 1.53383 Alpha virt. eigenvalues -- 1.54475 1.54749 1.55109 1.56330 1.56522 Alpha virt. eigenvalues -- 1.57556 1.57861 1.58686 1.59481 1.60062 Alpha virt. eigenvalues -- 1.60536 1.61290 1.62200 1.63062 1.64422 Alpha virt. eigenvalues -- 1.64879 1.65788 1.66782 1.67857 1.68355 Alpha virt. eigenvalues -- 1.68913 1.69616 1.70392 1.70833 1.71707 Alpha virt. eigenvalues -- 1.72182 1.73205 1.73893 1.74640 1.75127 Alpha virt. eigenvalues -- 1.75813 1.77922 1.78509 1.79951 1.80090 Alpha virt. eigenvalues -- 1.81076 1.81878 1.82279 1.83443 1.85536 Alpha virt. eigenvalues -- 1.85781 1.87282 1.87938 1.89053 1.89786 Alpha virt. eigenvalues -- 1.90422 1.91568 1.92921 1.94271 1.94827 Alpha virt. eigenvalues -- 1.96178 1.97013 1.98026 1.98708 2.00039 Alpha virt. eigenvalues -- 2.01711 2.02886 2.03536 2.04963 2.05788 Alpha virt. eigenvalues -- 2.06632 2.08328 2.08593 2.09800 2.10471 Alpha virt. eigenvalues -- 2.11265 2.12679 2.13850 2.14580 2.15309 Alpha virt. eigenvalues -- 2.15627 2.16393 2.17634 2.18462 2.20449 Alpha virt. eigenvalues -- 2.20525 2.22401 2.24139 2.24907 2.26365 Alpha virt. eigenvalues -- 2.27608 2.28083 2.29953 2.30691 2.31912 Alpha virt. eigenvalues -- 2.32513 2.33757 2.34385 2.36396 2.36872 Alpha virt. eigenvalues -- 2.38875 2.39429 2.41018 2.43190 2.44092 Alpha virt. eigenvalues -- 2.44864 2.46943 2.50250 2.50730 2.51973 Alpha virt. eigenvalues -- 2.53063 2.53606 2.55041 2.56192 2.58356 Alpha virt. eigenvalues -- 2.60670 2.61428 2.64561 2.66212 2.66708 Alpha virt. eigenvalues -- 2.67867 2.69242 2.69456 2.71586 2.73607 Alpha virt. eigenvalues -- 2.74334 2.77996 2.79210 2.79734 2.80863 Alpha virt. eigenvalues -- 2.83382 2.85151 2.86549 2.89532 2.91485 Alpha virt. eigenvalues -- 2.92660 2.95618 2.96310 2.98960 3.00056 Alpha virt. eigenvalues -- 3.00905 3.04879 3.07268 3.08038 3.10539 Alpha virt. eigenvalues -- 3.12755 3.14916 3.16533 3.17674 3.20227 Alpha virt. eigenvalues -- 3.21100 3.22198 3.23455 3.25858 3.27614 Alpha virt. eigenvalues -- 3.27917 3.29743 3.31575 3.32156 3.34281 Alpha virt. eigenvalues -- 3.37195 3.37931 3.38593 3.40272 3.41258 Alpha virt. eigenvalues -- 3.42453 3.43831 3.44766 3.45686 3.47104 Alpha virt. eigenvalues -- 3.47933 3.48086 3.50557 3.51823 3.53733 Alpha virt. eigenvalues -- 3.54412 3.55385 3.56667 3.58631 3.60821 Alpha virt. eigenvalues -- 3.61542 3.63226 3.64939 3.65634 3.67520 Alpha virt. eigenvalues -- 3.69616 3.70377 3.72029 3.72971 3.74263 Alpha virt. eigenvalues -- 3.75516 3.76193 3.76794 3.77133 3.78684 Alpha virt. eigenvalues -- 3.79286 3.80687 3.81783 3.82577 3.85307 Alpha virt. eigenvalues -- 3.86762 3.87393 3.89398 3.91232 3.92446 Alpha virt. eigenvalues -- 3.93873 3.94586 3.96449 3.97778 3.98709 Alpha virt. eigenvalues -- 3.99778 4.00715 4.02069 4.03947 4.05184 Alpha virt. eigenvalues -- 4.05943 4.08482 4.08873 4.10818 4.11760 Alpha virt. eigenvalues -- 4.13115 4.15112 4.16560 4.17686 4.19777 Alpha virt. eigenvalues -- 4.21442 4.21476 4.22793 4.24844 4.26393 Alpha virt. eigenvalues -- 4.28888 4.30076 4.30524 4.32531 4.32992 Alpha virt. eigenvalues -- 4.34726 4.35879 4.37460 4.38715 4.39842 Alpha virt. eigenvalues -- 4.41013 4.43221 4.44995 4.46377 4.47835 Alpha virt. eigenvalues -- 4.48487 4.49386 4.52356 4.53073 4.55533 Alpha virt. eigenvalues -- 4.57206 4.57574 4.60277 4.60404 4.62488 Alpha virt. eigenvalues -- 4.64061 4.65270 4.65965 4.66454 4.68272 Alpha virt. eigenvalues -- 4.69298 4.70906 4.71332 4.74984 4.76836 Alpha virt. eigenvalues -- 4.78394 4.79628 4.80639 4.83604 4.85100 Alpha virt. eigenvalues -- 4.86862 4.88431 4.90220 4.92482 4.92921 Alpha virt. eigenvalues -- 4.94729 4.96944 4.98798 5.00420 5.01123 Alpha virt. eigenvalues -- 5.02373 5.02812 5.06526 5.07209 5.09015 Alpha virt. eigenvalues -- 5.09719 5.10596 5.12605 5.17275 5.18210 Alpha virt. eigenvalues -- 5.18401 5.19718 5.22616 5.23305 5.26468 Alpha virt. eigenvalues -- 5.26652 5.27028 5.29232 5.29900 5.31405 Alpha virt. eigenvalues -- 5.33020 5.34737 5.38092 5.42593 5.44504 Alpha virt. eigenvalues -- 5.44640 5.47248 5.48686 5.52747 5.54549 Alpha virt. eigenvalues -- 5.57302 5.61379 5.61634 5.65468 5.69288 Alpha virt. eigenvalues -- 5.74181 5.77408 5.79476 5.81821 5.86812 Alpha virt. eigenvalues -- 5.90426 5.93299 5.93745 5.96896 5.99271 Alpha virt. eigenvalues -- 6.00133 6.03752 6.05332 6.07909 6.12248 Alpha virt. eigenvalues -- 6.20090 6.25003 6.28235 6.30940 6.32217 Alpha virt. eigenvalues -- 6.37929 6.45131 6.46662 6.49622 6.51666 Alpha virt. eigenvalues -- 6.52865 6.55967 6.56504 6.58723 6.59580 Alpha virt. eigenvalues -- 6.61891 6.65321 6.67853 6.69820 6.72734 Alpha virt. eigenvalues -- 6.73562 6.74825 6.79762 6.83709 6.85912 Alpha virt. eigenvalues -- 6.87617 6.92154 6.93377 6.95425 6.97313 Alpha virt. eigenvalues -- 6.98444 6.98890 7.00810 7.03107 7.04935 Alpha virt. eigenvalues -- 7.07991 7.09748 7.12918 7.17663 7.19635 Alpha virt. eigenvalues -- 7.23581 7.26572 7.33227 7.39844 7.41142 Alpha virt. eigenvalues -- 7.46695 7.50368 7.59502 7.69301 7.74085 Alpha virt. eigenvalues -- 7.83126 7.84374 8.04158 8.23746 8.35221 Alpha virt. eigenvalues -- 8.41197 14.66040 14.78931 15.38892 15.93647 Alpha virt. eigenvalues -- 17.09168 17.21654 17.30697 18.33022 19.86162 Beta occ. eigenvalues -- -19.32983 -19.32708 -19.32642 -19.29206 -10.35448 Beta occ. eigenvalues -- -10.34278 -10.29849 -10.29057 -10.28336 -1.25182 Beta occ. eigenvalues -- -1.21724 -1.04144 -1.02565 -0.89573 -0.84578 Beta occ. eigenvalues -- -0.78983 -0.72433 -0.66890 -0.64561 -0.61241 Beta occ. eigenvalues -- -0.59317 -0.55842 -0.54289 -0.53857 -0.52792 Beta occ. eigenvalues -- -0.50352 -0.48903 -0.48649 -0.47382 -0.46090 Beta occ. eigenvalues -- -0.44013 -0.43187 -0.42797 -0.40293 -0.38326 Beta occ. eigenvalues -- -0.34690 Beta virt. eigenvalues -- 0.00008 0.02757 0.03433 0.03822 0.04412 Beta virt. eigenvalues -- 0.05236 0.05748 0.05966 0.06506 0.07083 Beta virt. eigenvalues -- 0.07903 0.08038 0.09014 0.09829 0.10667 Beta virt. eigenvalues -- 0.10832 0.11309 0.11808 0.11940 0.12234 Beta virt. eigenvalues -- 0.12804 0.13120 0.14116 0.14289 0.14714 Beta virt. eigenvalues -- 0.15035 0.15369 0.16468 0.16801 0.17246 Beta virt. eigenvalues -- 0.17945 0.18232 0.18550 0.18769 0.19864 Beta virt. eigenvalues -- 0.20325 0.20980 0.21317 0.22120 0.22939 Beta virt. eigenvalues -- 0.23520 0.23784 0.24444 0.25599 0.25750 Beta virt. eigenvalues -- 0.25884 0.26889 0.27079 0.27301 0.27949 Beta virt. eigenvalues -- 0.28231 0.29143 0.29541 0.30009 0.30376 Beta virt. eigenvalues -- 0.30894 0.31434 0.32018 0.32369 0.32886 Beta virt. eigenvalues -- 0.33336 0.33819 0.34195 0.34961 0.35080 Beta virt. eigenvalues -- 0.35683 0.35929 0.36664 0.37359 0.37659 Beta virt. eigenvalues -- 0.38163 0.38629 0.39203 0.39479 0.40209 Beta virt. eigenvalues -- 0.40754 0.41193 0.41254 0.41698 0.42519 Beta virt. eigenvalues -- 0.42825 0.43507 0.44134 0.44215 0.44897 Beta virt. eigenvalues -- 0.45250 0.45765 0.46301 0.47070 0.47360 Beta virt. eigenvalues -- 0.47889 0.48060 0.48632 0.48952 0.49882 Beta virt. eigenvalues -- 0.50354 0.51181 0.51434 0.51900 0.52245 Beta virt. eigenvalues -- 0.52754 0.53196 0.54451 0.54659 0.55532 Beta virt. eigenvalues -- 0.55818 0.56319 0.56840 0.57264 0.57730 Beta virt. eigenvalues -- 0.58366 0.58729 0.59061 0.60361 0.60914 Beta virt. eigenvalues -- 0.61286 0.62373 0.62878 0.64275 0.64572 Beta virt. eigenvalues -- 0.65327 0.65540 0.66912 0.67563 0.68766 Beta virt. eigenvalues -- 0.69130 0.69599 0.71056 0.71695 0.72451 Beta virt. eigenvalues -- 0.72922 0.74224 0.74453 0.75016 0.75403 Beta virt. eigenvalues -- 0.76648 0.77165 0.77860 0.78458 0.79031 Beta virt. eigenvalues -- 0.79573 0.80215 0.81160 0.81279 0.82122 Beta virt. eigenvalues -- 0.82575 0.82990 0.83799 0.84927 0.86014 Beta virt. eigenvalues -- 0.86684 0.86764 0.87876 0.88204 0.88779 Beta virt. eigenvalues -- 0.89925 0.90501 0.91256 0.91411 0.91957 Beta virt. eigenvalues -- 0.92279 0.93343 0.94163 0.94550 0.95170 Beta virt. eigenvalues -- 0.95916 0.96030 0.96969 0.97631 0.97688 Beta virt. eigenvalues -- 0.99040 0.99987 1.00219 1.01195 1.01478 Beta virt. eigenvalues -- 1.02360 1.02867 1.02960 1.03632 1.04107 Beta virt. eigenvalues -- 1.05082 1.05630 1.06867 1.07040 1.07787 Beta virt. eigenvalues -- 1.08093 1.09052 1.09688 1.09927 1.10678 Beta virt. eigenvalues -- 1.11518 1.12599 1.13686 1.14468 1.14697 Beta virt. eigenvalues -- 1.15594 1.16477 1.16882 1.17087 1.17454 Beta virt. eigenvalues -- 1.18970 1.19512 1.20001 1.21153 1.21170 Beta virt. eigenvalues -- 1.21778 1.22001 1.22960 1.23473 1.24217 Beta virt. eigenvalues -- 1.25284 1.25824 1.27929 1.28279 1.29654 Beta virt. eigenvalues -- 1.29898 1.30315 1.30451 1.31909 1.32932 Beta virt. eigenvalues -- 1.33413 1.34706 1.36301 1.36616 1.37279 Beta virt. eigenvalues -- 1.37646 1.38702 1.39878 1.40976 1.41961 Beta virt. eigenvalues -- 1.42150 1.43667 1.43888 1.45173 1.45622 Beta virt. eigenvalues -- 1.46028 1.47005 1.47450 1.47692 1.49176 Beta virt. eigenvalues -- 1.50046 1.50715 1.51158 1.51929 1.52296 Beta virt. eigenvalues -- 1.53491 1.54739 1.54853 1.55189 1.56446 Beta virt. eigenvalues -- 1.56626 1.57653 1.58009 1.58937 1.59553 Beta virt. eigenvalues -- 1.60134 1.60656 1.61473 1.62246 1.63348 Beta virt. eigenvalues -- 1.64476 1.65094 1.65988 1.66934 1.68013 Beta virt. eigenvalues -- 1.68496 1.69183 1.69770 1.70575 1.71000 Beta virt. eigenvalues -- 1.71918 1.72337 1.73436 1.74098 1.74828 Beta virt. eigenvalues -- 1.75379 1.75912 1.78090 1.78664 1.80107 Beta virt. eigenvalues -- 1.80216 1.81210 1.82093 1.82345 1.83677 Beta virt. eigenvalues -- 1.85661 1.85966 1.87438 1.88089 1.89198 Beta virt. eigenvalues -- 1.89915 1.90623 1.91890 1.93080 1.94376 Beta virt. eigenvalues -- 1.95275 1.96275 1.97167 1.98213 1.98775 Beta virt. eigenvalues -- 2.00185 2.01863 2.03066 2.03840 2.05035 Beta virt. eigenvalues -- 2.05893 2.06821 2.08461 2.08689 2.09927 Beta virt. eigenvalues -- 2.10606 2.11495 2.12761 2.14056 2.14669 Beta virt. eigenvalues -- 2.15498 2.15701 2.16626 2.17860 2.18670 Beta virt. eigenvalues -- 2.20584 2.20888 2.22607 2.24243 2.25298 Beta virt. eigenvalues -- 2.26522 2.27835 2.28330 2.30009 2.30799 Beta virt. eigenvalues -- 2.32103 2.32764 2.34040 2.34553 2.36525 Beta virt. eigenvalues -- 2.37052 2.39028 2.39584 2.41202 2.43431 Beta virt. eigenvalues -- 2.44242 2.45136 2.47233 2.50430 2.51014 Beta virt. eigenvalues -- 2.52239 2.53249 2.53822 2.55172 2.56379 Beta virt. eigenvalues -- 2.58618 2.60899 2.61628 2.64690 2.66409 Beta virt. eigenvalues -- 2.66862 2.68264 2.69467 2.69864 2.71835 Beta virt. eigenvalues -- 2.73772 2.74573 2.78289 2.79379 2.79928 Beta virt. eigenvalues -- 2.81063 2.83562 2.85409 2.86769 2.89708 Beta virt. eigenvalues -- 2.91635 2.92948 2.95993 2.96701 2.99275 Beta virt. eigenvalues -- 3.00289 3.01430 3.05351 3.07577 3.08347 Beta virt. eigenvalues -- 3.10746 3.12939 3.15266 3.16672 3.18173 Beta virt. eigenvalues -- 3.20603 3.21292 3.22396 3.23848 3.26314 Beta virt. eigenvalues -- 3.27911 3.28173 3.30236 3.32304 3.33510 Beta virt. eigenvalues -- 3.34580 3.37410 3.38389 3.38921 3.40887 Beta virt. eigenvalues -- 3.41817 3.42666 3.44151 3.45018 3.45891 Beta virt. eigenvalues -- 3.47504 3.48289 3.48481 3.50968 3.52279 Beta virt. eigenvalues -- 3.54054 3.54702 3.55908 3.57181 3.58710 Beta virt. eigenvalues -- 3.61353 3.62183 3.63660 3.65409 3.66002 Beta virt. eigenvalues -- 3.67766 3.69865 3.70841 3.72287 3.73457 Beta virt. eigenvalues -- 3.74435 3.75971 3.76571 3.77007 3.77365 Beta virt. eigenvalues -- 3.79252 3.79904 3.81034 3.82823 3.83204 Beta virt. eigenvalues -- 3.85678 3.87328 3.88003 3.89764 3.91766 Beta virt. eigenvalues -- 3.92756 3.94390 3.95114 3.96740 3.98239 Beta virt. eigenvalues -- 3.98918 4.00064 4.00969 4.02248 4.04306 Beta virt. eigenvalues -- 4.05293 4.06075 4.08717 4.09281 4.11057 Beta virt. eigenvalues -- 4.12081 4.13596 4.15554 4.16863 4.18031 Beta virt. eigenvalues -- 4.20121 4.21685 4.22125 4.23261 4.25496 Beta virt. eigenvalues -- 4.26869 4.29060 4.30465 4.30695 4.32867 Beta virt. eigenvalues -- 4.33496 4.35070 4.36241 4.37746 4.38977 Beta virt. eigenvalues -- 4.40198 4.41149 4.43475 4.45533 4.46556 Beta virt. eigenvalues -- 4.48081 4.48959 4.49653 4.52696 4.53391 Beta virt. eigenvalues -- 4.55694 4.57638 4.57912 4.60368 4.60541 Beta virt. eigenvalues -- 4.62759 4.64304 4.65562 4.66447 4.66667 Beta virt. eigenvalues -- 4.68423 4.69519 4.71085 4.71575 4.75370 Beta virt. eigenvalues -- 4.77119 4.78542 4.79801 4.80882 4.83987 Beta virt. eigenvalues -- 4.85485 4.87165 4.88568 4.90408 4.92595 Beta virt. eigenvalues -- 4.93197 4.94903 4.97069 4.99014 5.00648 Beta virt. eigenvalues -- 5.01225 5.02571 5.03009 5.06664 5.07390 Beta virt. eigenvalues -- 5.09276 5.09884 5.10783 5.12837 5.17398 Beta virt. eigenvalues -- 5.18466 5.18511 5.20113 5.22806 5.23448 Beta virt. eigenvalues -- 5.26759 5.26963 5.27233 5.29428 5.30141 Beta virt. eigenvalues -- 5.31607 5.33172 5.34882 5.38202 5.42753 Beta virt. eigenvalues -- 5.44574 5.44774 5.47396 5.48998 5.53005 Beta virt. eigenvalues -- 5.54668 5.57749 5.61504 5.61893 5.65620 Beta virt. eigenvalues -- 5.69585 5.74357 5.77564 5.79673 5.82008 Beta virt. eigenvalues -- 5.86924 5.90612 5.93470 5.93917 5.97023 Beta virt. eigenvalues -- 5.99588 6.00201 6.03851 6.05631 6.08145 Beta virt. eigenvalues -- 6.12579 6.20201 6.25203 6.28345 6.31358 Beta virt. eigenvalues -- 6.32451 6.38554 6.45234 6.46739 6.49872 Beta virt. eigenvalues -- 6.52029 6.52987 6.56409 6.56676 6.58814 Beta virt. eigenvalues -- 6.59963 6.62303 6.65546 6.68041 6.70046 Beta virt. eigenvalues -- 6.72936 6.74023 6.75100 6.79929 6.84202 Beta virt. eigenvalues -- 6.86593 6.87770 6.92704 6.94089 6.95648 Beta virt. eigenvalues -- 6.97551 6.98859 6.99342 7.01120 7.03529 Beta virt. eigenvalues -- 7.05585 7.08532 7.10003 7.13424 7.18120 Beta virt. eigenvalues -- 7.20056 7.24351 7.26688 7.33515 7.40245 Beta virt. eigenvalues -- 7.41876 7.47107 7.50956 7.60018 7.69548 Beta virt. eigenvalues -- 7.74209 7.83300 7.84761 8.05011 8.23819 Beta virt. eigenvalues -- 8.35759 8.41419 14.66687 14.79080 15.39261 Beta virt. eigenvalues -- 15.93857 17.10102 17.21690 17.30877 18.33076 Beta virt. eigenvalues -- 19.86474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.207691 0.475004 0.323555 0.409249 -0.229389 0.002285 2 H 0.475004 0.394366 -0.010778 -0.003120 -0.076327 -0.000124 3 H 0.323555 -0.010778 0.412489 -0.014949 0.028227 0.000048 4 H 0.409249 -0.003120 -0.014949 0.391390 -0.057907 0.001687 5 C -0.229389 -0.076327 0.028227 -0.057907 6.991025 0.009172 6 H 0.002285 -0.000124 0.000048 0.001687 0.009172 0.667641 7 C -0.200177 -0.040146 -0.063405 0.003330 -0.398333 0.009507 8 C -0.046285 0.002514 0.003872 -0.006382 0.036716 -0.017328 9 H 0.000322 -0.000870 0.008257 -0.005058 -0.085452 -0.001561 10 H -0.009618 0.000322 -0.003378 0.000045 0.010027 -0.001189 11 C 0.023672 -0.000773 0.003591 0.001104 -0.077086 -0.001245 12 H 0.002324 -0.000196 0.001084 0.000039 0.003248 -0.000303 13 H 0.002405 0.000025 0.000135 0.000027 0.009243 -0.000090 14 H -0.012633 -0.002153 -0.001685 0.000360 -0.003269 0.000220 15 O 0.060851 0.009430 -0.004336 0.003020 -0.642478 -0.003011 16 O -0.015220 -0.003988 0.003165 -0.000494 -0.083517 0.001938 17 H -0.007041 -0.001084 0.002137 -0.004881 -0.007937 -0.007792 18 H 0.003664 -0.002094 -0.000217 0.001846 -0.123809 0.026112 19 O 0.058138 0.005735 0.034491 -0.010033 -0.002397 0.029691 20 O -0.021670 -0.001545 -0.003526 -0.006388 0.005895 0.164846 7 8 9 10 11 12 1 C -0.200177 -0.046285 0.000322 -0.009618 0.023672 0.002324 2 H -0.040146 0.002514 -0.000870 0.000322 -0.000773 -0.000196 3 H -0.063405 0.003872 0.008257 -0.003378 0.003591 0.001084 4 H 0.003330 -0.006382 -0.005058 0.000045 0.001104 0.000039 5 C -0.398333 0.036716 -0.085452 0.010027 -0.077086 0.003248 6 H 0.009507 -0.017328 -0.001561 -0.001189 -0.001245 -0.000303 7 C 5.869213 -0.278478 -0.041311 -0.105263 0.048969 -0.024587 8 C -0.278478 6.067982 0.427144 0.538579 -0.022328 0.016467 9 H -0.041311 0.427144 0.555892 -0.065201 -0.001384 0.009913 10 H -0.105263 0.538579 -0.065201 0.521422 -0.072869 -0.015765 11 C 0.048969 -0.022328 -0.001384 -0.072869 5.874689 0.403852 12 H -0.024587 0.016467 0.009913 -0.015765 0.403852 0.374005 13 H -0.014262 -0.036041 -0.002237 -0.007802 0.445475 0.000425 14 H 0.028767 0.018293 -0.019351 0.010350 0.304519 -0.001247 15 O 0.132277 -0.010174 0.005652 -0.001043 0.020986 -0.000563 16 O 0.011008 0.015500 -0.000763 0.002630 -0.001927 -0.000674 17 H -0.010716 0.013806 0.001248 0.000354 0.000226 0.000253 18 H 0.477140 -0.254833 0.001428 -0.039482 0.011379 -0.008674 19 O -0.202244 0.043319 0.039810 -0.012014 0.000308 0.003297 20 O -0.094669 0.021578 -0.004251 0.001858 0.000225 -0.000005 13 14 15 16 17 18 1 C 0.002405 -0.012633 0.060851 -0.015220 -0.007041 0.003664 2 H 0.000025 -0.002153 0.009430 -0.003988 -0.001084 -0.002094 3 H 0.000135 -0.001685 -0.004336 0.003165 0.002137 -0.000217 4 H 0.000027 0.000360 0.003020 -0.000494 -0.004881 0.001846 5 C 0.009243 -0.003269 -0.642478 -0.083517 -0.007937 -0.123809 6 H -0.000090 0.000220 -0.003011 0.001938 -0.007792 0.026112 7 C -0.014262 0.028767 0.132277 0.011008 -0.010716 0.477140 8 C -0.036041 0.018293 -0.010174 0.015500 0.013806 -0.254833 9 H -0.002237 -0.019351 0.005652 -0.000763 0.001248 0.001428 10 H -0.007802 0.010350 -0.001043 0.002630 0.000354 -0.039482 11 C 0.445475 0.304519 0.020986 -0.001927 0.000226 0.011379 12 H 0.000425 -0.001247 -0.000563 -0.000674 0.000253 -0.008674 13 H 0.403691 -0.023983 -0.000109 0.000086 0.000122 0.000094 14 H -0.023983 0.374601 0.009240 -0.000870 -0.000242 0.004952 15 O -0.000109 0.009240 9.172813 -0.218486 0.064009 0.036456 16 O 0.000086 -0.000870 -0.218486 8.558162 0.162793 -0.016353 17 H 0.000122 -0.000242 0.064009 0.162793 0.539653 -0.036094 18 H 0.000094 0.004952 0.036456 -0.016353 -0.036094 0.684947 19 O 0.001017 -0.003215 0.007199 -0.006377 -0.005137 -0.061178 20 O 0.000097 0.000045 -0.008168 0.000354 0.009858 -0.020822 19 20 1 C 0.058138 -0.021670 2 H 0.005735 -0.001545 3 H 0.034491 -0.003526 4 H -0.010033 -0.006388 5 C -0.002397 0.005895 6 H 0.029691 0.164846 7 C -0.202244 -0.094669 8 C 0.043319 0.021578 9 H 0.039810 -0.004251 10 H -0.012014 0.001858 11 C 0.000308 0.000225 12 H 0.003297 -0.000005 13 H 0.001017 0.000097 14 H -0.003215 0.000045 15 O 0.007199 -0.008168 16 O -0.006377 0.000354 17 H -0.005137 0.009858 18 H -0.061178 -0.020822 19 O 8.816223 -0.200443 20 O -0.200443 8.402846 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.001069 0.004254 0.003258 0.023639 -0.095422 -0.000453 2 H 0.004254 0.016081 0.000799 -0.008685 0.004647 0.000042 3 H 0.003258 0.000799 -0.006346 0.002016 -0.006074 -0.000057 4 H 0.023639 -0.008685 0.002016 0.046561 -0.023971 -0.000214 5 C -0.095422 0.004647 -0.006074 -0.023971 0.939154 0.001504 6 H -0.000453 0.000042 -0.000057 -0.000214 0.001504 -0.000019 7 C 0.004269 0.003902 0.000664 -0.006429 -0.011755 -0.000026 8 C -0.003032 -0.000623 0.001776 0.000792 0.044399 -0.000111 9 H 0.001668 0.000371 -0.000527 -0.000510 -0.018614 0.000093 10 H 0.000308 0.000012 0.000296 0.000003 -0.000984 -0.000017 11 C 0.001213 -0.000114 -0.000141 0.000428 -0.004568 -0.000048 12 H -0.000433 -0.000012 -0.000003 -0.000010 0.001045 -0.000005 13 H -0.001351 -0.000147 -0.000086 0.000075 0.007603 -0.000024 14 H 0.000738 -0.000034 0.000056 0.000104 0.001206 0.000005 15 O 0.010432 -0.002568 0.000978 0.002128 -0.003611 0.000302 16 O 0.010673 -0.001126 0.000621 0.002983 -0.031637 -0.000283 17 H 0.000148 -0.000371 -0.000178 0.000198 0.002696 -0.000140 18 H -0.000545 0.000711 -0.000833 -0.000532 -0.038220 0.000629 19 O 0.005553 -0.000180 0.000349 0.000525 -0.009287 0.001155 20 O 0.000872 -0.000088 0.000150 0.001058 -0.005795 -0.001550 7 8 9 10 11 12 1 C 0.004269 -0.003032 0.001668 0.000308 0.001213 -0.000433 2 H 0.003902 -0.000623 0.000371 0.000012 -0.000114 -0.000012 3 H 0.000664 0.001776 -0.000527 0.000296 -0.000141 -0.000003 4 H -0.006429 0.000792 -0.000510 0.000003 0.000428 -0.000010 5 C -0.011755 0.044399 -0.018614 -0.000984 -0.004568 0.001045 6 H -0.000026 -0.000111 0.000093 -0.000017 -0.000048 -0.000005 7 C 0.019954 -0.063656 0.016647 -0.003676 -0.000055 0.001228 8 C -0.063656 0.071120 -0.004731 0.004996 0.001002 -0.000665 9 H 0.016647 -0.004731 0.001590 -0.001579 0.002229 0.000491 10 H -0.003676 0.004996 -0.001579 0.001581 0.000570 0.000231 11 C -0.000055 0.001002 0.002229 0.000570 0.007845 0.001333 12 H 0.001228 -0.000665 0.000491 0.000231 0.001333 -0.002157 13 H -0.007210 0.003618 -0.001690 0.001348 -0.003601 -0.001870 14 H 0.002134 -0.002779 -0.000205 0.000004 0.000041 0.000844 15 O -0.003403 -0.005396 0.000282 -0.000254 -0.000492 0.000070 16 O -0.023611 0.006745 -0.000239 0.000250 0.000686 0.000241 17 H 0.000559 0.000942 -0.000062 0.000114 0.000094 -0.000022 18 H 0.041956 -0.014103 -0.000216 -0.001211 0.001142 0.001148 19 O -0.013732 -0.002505 -0.000848 -0.000022 0.000474 -0.000068 20 O -0.000894 0.001255 -0.000199 -0.000149 0.000089 0.000046 13 14 15 16 17 18 1 C -0.001351 0.000738 0.010432 0.010673 0.000148 -0.000545 2 H -0.000147 -0.000034 -0.002568 -0.001126 -0.000371 0.000711 3 H -0.000086 0.000056 0.000978 0.000621 -0.000178 -0.000833 4 H 0.000075 0.000104 0.002128 0.002983 0.000198 -0.000532 5 C 0.007603 0.001206 -0.003611 -0.031637 0.002696 -0.038220 6 H -0.000024 0.000005 0.000302 -0.000283 -0.000140 0.000629 7 C -0.007210 0.002134 -0.003403 -0.023611 0.000559 0.041956 8 C 0.003618 -0.002779 -0.005396 0.006745 0.000942 -0.014103 9 H -0.001690 -0.000205 0.000282 -0.000239 -0.000062 -0.000216 10 H 0.001348 0.000004 -0.000254 0.000250 0.000114 -0.001211 11 C -0.003601 0.000041 -0.000492 0.000686 0.000094 0.001142 12 H -0.001870 0.000844 0.000070 0.000241 -0.000022 0.001148 13 H 0.007694 -0.000907 -0.000175 0.000320 0.000076 -0.001144 14 H -0.000907 0.001199 -0.001195 -0.000128 -0.000041 0.000779 15 O -0.000175 -0.001195 0.132427 -0.094431 -0.011355 0.008629 16 O 0.000320 -0.000128 -0.094431 0.307669 0.015639 -0.013070 17 H 0.000076 -0.000041 -0.011355 0.015639 -0.010563 -0.000553 18 H -0.001144 0.000779 0.008629 -0.013070 -0.000553 0.003560 19 O 0.000017 0.000130 0.000361 0.002886 -0.000876 -0.000064 20 O 0.000051 0.000019 -0.001685 0.001389 0.000170 -0.001961 19 20 1 C 0.005553 0.000872 2 H -0.000180 -0.000088 3 H 0.000349 0.000150 4 H 0.000525 0.001058 5 C -0.009287 -0.005795 6 H 0.001155 -0.001550 7 C -0.013732 -0.000894 8 C -0.002505 0.001255 9 H -0.000848 -0.000199 10 H -0.000022 -0.000149 11 C 0.000474 0.000089 12 H -0.000068 0.000046 13 H 0.000017 0.000051 14 H 0.000130 0.000019 15 O 0.000361 -0.001685 16 O 0.002886 0.001389 17 H -0.000876 0.000170 18 H -0.000064 -0.001961 19 O 0.040511 -0.000330 20 O -0.000330 0.006935 Mulliken charges and spin densities: 1 2 1 C -1.027125 -0.035278 2 H 0.255801 0.016872 3 H 0.281221 -0.003284 4 H 0.297115 0.040158 5 C 0.694348 0.752319 6 H 0.119496 0.000782 7 C 0.893379 -0.043137 8 C -0.533921 0.039045 9 H 0.177771 -0.006049 10 H 0.248038 0.001821 11 C -0.961385 0.008125 12 H 0.237108 0.001431 13 H 0.221681 0.002597 14 H 0.317303 0.001970 15 O -0.633566 0.031046 16 O -0.406970 0.185576 17 H 0.286465 -0.003525 18 H 0.315540 -0.013899 19 O -0.536188 0.024049 20 O -0.246113 -0.000619 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.192986 0.018468 5 C 0.694348 0.752319 7 C 1.208919 -0.057036 8 C -0.108112 0.034818 11 C -0.185293 0.014122 15 O -0.633566 0.031046 16 O -0.120505 0.182051 19 O -0.536188 0.024049 20 O -0.126617 0.000163 Electronic spatial extent (au): = 1296.5118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3731 Y= 1.9007 Z= 0.2674 Tot= 2.3600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5305 YY= -57.7141 ZZ= -53.8144 XY= -5.0826 XZ= -0.3991 YZ= -7.1506 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1558 YY= -3.0278 ZZ= 0.8719 XY= -5.0826 XZ= -0.3991 YZ= -7.1506 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.2047 YYY= 15.2777 ZZZ= -0.7188 XYY= -6.8858 XXY= 13.8910 XXZ= -1.6801 XZZ= -3.1184 YZZ= 5.1072 YYZ= -6.9136 XYZ= 9.7604 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -783.2637 YYYY= -470.7244 ZZZZ= -334.4950 XXXY= -18.3513 XXXZ= 12.0187 YYYX= -29.8099 YYYZ= -25.3111 ZZZX= 3.6163 ZZZY= -2.7249 XXYY= -214.9472 XXZZ= -193.6001 YYZZ= -130.7833 XXYZ= -16.6642 YYXZ= 11.8220 ZZXY= -8.2797 N-N= 5.094219565386D+02 E-N=-2.186035668659D+03 KE= 4.950361176220D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01114 -12.52888 -4.47062 -4.17918 2 H(1) 0.00799 35.73505 12.75115 11.91993 3 H(1) 0.00198 8.83934 3.15410 2.94849 4 H(1) 0.02400 107.27329 38.27777 35.78252 5 C(13) 0.03912 43.97881 15.69273 14.66975 6 H(1) -0.00002 -0.09487 -0.03385 -0.03165 7 C(13) -0.02292 -25.76330 -9.19299 -8.59371 8 C(13) 0.02115 23.77705 8.48424 7.93117 9 H(1) -0.00047 -2.10361 -0.75062 -0.70169 10 H(1) 0.00142 6.36174 2.27003 2.12205 11 C(13) 0.00598 6.72611 2.40004 2.24359 12 H(1) 0.00002 0.07245 0.02585 0.02417 13 H(1) 0.00000 -0.00228 -0.00081 -0.00076 14 H(1) 0.00020 0.89649 0.31989 0.29904 15 O(17) 0.20025 -121.38859 -43.31446 -40.49087 16 O(17) 0.10749 -65.15994 -23.25069 -21.73502 17 H(1) -0.00164 -7.31555 -2.61037 -2.44021 18 H(1) 0.00040 1.79571 0.64076 0.59899 19 O(17) 0.03132 -18.98700 -6.77503 -6.33338 20 O(17) 0.00471 -2.85717 -1.01951 -0.95305 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009656 -0.009462 0.019118 2 Atom -0.007663 -0.001315 0.008978 3 Atom -0.004768 -0.006743 0.011512 4 Atom -0.002109 -0.007738 0.009846 5 Atom 0.465396 -0.005697 -0.459699 6 Atom -0.001553 0.003794 -0.002242 7 Atom -0.008531 0.018202 -0.009672 8 Atom 0.030681 -0.010095 -0.020586 9 Atom 0.003666 -0.001479 -0.002187 10 Atom 0.000926 0.001845 -0.002771 11 Atom 0.007268 -0.004816 -0.002452 12 Atom 0.002612 -0.003402 0.000790 13 Atom 0.004038 -0.001877 -0.002160 14 Atom 0.011600 -0.004450 -0.007150 15 Atom -0.390334 -0.256077 0.646411 16 Atom 0.577583 -0.439126 -0.138457 17 Atom 0.004632 0.001505 -0.006138 18 Atom -0.005368 0.000523 0.004845 19 Atom -0.058860 0.129742 -0.070881 20 Atom -0.002567 0.009707 -0.007140 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008124 -0.010504 0.007657 2 Atom 0.001623 -0.001558 -0.011882 3 Atom 0.000930 0.007959 0.004731 4 Atom -0.003206 -0.005723 0.002475 5 Atom -0.673183 -0.141753 0.093201 6 Atom -0.002150 0.001594 -0.002165 7 Atom 0.009429 0.000420 -0.001013 8 Atom 0.021372 0.004953 0.001515 9 Atom 0.006681 0.003419 0.002209 10 Atom 0.003899 -0.001252 -0.003179 11 Atom 0.003094 -0.007041 -0.003409 12 Atom 0.000443 -0.004702 0.000041 13 Atom 0.000429 -0.001183 -0.000239 14 Atom -0.003853 -0.003927 -0.000070 15 Atom 0.202578 -0.382769 -0.015984 16 Atom -0.102511 0.568311 0.008525 17 Atom -0.021559 0.007465 0.024127 18 Atom 0.003456 -0.003618 -0.012583 19 Atom -0.000796 -0.002746 0.017287 20 Atom -0.000650 0.003093 -0.001279 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0178 -2.395 -0.855 -0.799 0.7503 0.6565 0.0772 1 C(13) Bbb -0.0075 -1.009 -0.360 -0.336 -0.5703 0.7019 -0.4267 Bcc 0.0254 3.403 1.214 1.135 -0.3344 0.2761 0.9011 Baa -0.0093 -4.958 -1.769 -1.654 -0.3279 0.8045 0.4952 2 H(1) Bbb -0.0077 -4.100 -1.463 -1.368 0.9405 0.2288 0.2511 Bcc 0.0170 9.057 3.232 3.021 -0.0887 -0.5481 0.8317 Baa -0.0088 -4.691 -1.674 -1.565 0.6538 0.6391 -0.4052 3 H(1) Bbb -0.0070 -3.714 -1.325 -1.239 -0.6645 0.7410 0.0965 Bcc 0.0158 8.405 2.999 2.804 0.3619 0.2061 0.9091 Baa -0.0092 -4.903 -1.750 -1.636 0.4173 0.9087 0.0073 4 H(1) Bbb -0.0036 -1.898 -0.677 -0.633 0.8227 -0.3812 0.4217 Bcc 0.0127 6.801 2.427 2.269 -0.3860 0.1700 0.9067 Baa -0.4878 -65.464 -23.359 -21.837 0.5202 0.6109 0.5968 5 C(13) Bbb -0.4754 -63.795 -22.764 -21.280 -0.2704 -0.5450 0.7936 Bcc 0.9633 129.259 46.123 43.116 0.8101 -0.5742 -0.1183 Baa -0.0036 -1.896 -0.676 -0.632 -0.5721 0.0733 0.8169 6 H(1) Bbb -0.0019 -0.998 -0.356 -0.333 0.7440 0.4655 0.4793 Bcc 0.0054 2.894 1.033 0.965 -0.3451 0.8820 -0.3209 Baa -0.0118 -1.579 -0.563 -0.527 0.8995 -0.2940 -0.3231 7 C(13) Bbb -0.0095 -1.269 -0.453 -0.423 0.3159 -0.0730 0.9460 Bcc 0.0212 2.847 1.016 0.950 0.3017 0.9530 -0.0272 Baa -0.0212 -2.842 -1.014 -0.948 -0.1826 0.2212 0.9580 8 C(13) Bbb -0.0191 -2.561 -0.914 -0.854 -0.3563 0.8932 -0.2742 Bcc 0.0403 5.403 1.928 1.802 0.9163 0.3914 0.0843 Baa -0.0061 -3.239 -1.156 -1.080 -0.5752 0.8169 0.0418 9 H(1) Bbb -0.0036 -1.911 -0.682 -0.637 -0.2433 -0.2196 0.9448 Bcc 0.0097 5.149 1.837 1.718 0.7810 0.5333 0.3251 Baa -0.0045 -2.410 -0.860 -0.804 -0.1885 0.5289 0.8275 10 H(1) Bbb -0.0019 -1.029 -0.367 -0.343 0.7827 -0.4280 0.4519 Bcc 0.0064 3.440 1.227 1.147 0.5932 0.7328 -0.3333 Baa -0.0076 -1.016 -0.363 -0.339 0.2041 0.6621 0.7211 11 C(13) Bbb -0.0045 -0.604 -0.216 -0.202 -0.4907 0.7066 -0.5099 Bcc 0.0121 1.621 0.578 0.541 0.8471 0.2498 -0.4691 Baa -0.0036 -1.922 -0.686 -0.641 -0.3512 0.8540 -0.3838 12 H(1) Bbb -0.0029 -1.546 -0.552 -0.516 0.5302 0.5193 0.6702 Bcc 0.0065 3.469 1.238 1.157 0.7717 0.0319 -0.6352 Baa -0.0024 -1.295 -0.462 -0.432 0.1534 0.2916 0.9441 13 H(1) Bbb -0.0019 -0.995 -0.355 -0.332 -0.1243 0.9536 -0.2743 Bcc 0.0043 2.289 0.817 0.764 0.9803 0.0753 -0.1826 Baa -0.0082 -4.357 -1.555 -1.453 0.2372 0.2637 0.9350 14 H(1) Bbb -0.0050 -2.683 -0.957 -0.895 0.1467 0.9417 -0.3028 Bcc 0.0132 7.040 2.512 2.348 0.9603 -0.2090 -0.1847 Baa -0.6153 44.526 15.888 14.852 0.8479 -0.4669 0.2513 15 O(17) Bbb -0.1632 11.809 4.214 3.939 0.4210 0.8809 0.2164 Bcc 0.7785 -56.334 -20.102 -18.791 -0.3224 -0.0777 0.9434 Baa -0.5054 36.569 13.049 12.198 0.3894 0.6821 -0.6189 16 O(17) Bbb -0.3914 28.319 10.105 9.446 -0.2877 0.7284 0.6218 Bcc 0.8967 -64.888 -23.154 -21.644 0.8750 -0.0641 0.4798 Baa -0.0367 -19.563 -6.980 -6.525 0.4484 0.6446 -0.6191 17 H(1) Bbb 0.0071 3.814 1.361 1.272 0.7194 0.1508 0.6781 Bcc 0.0295 15.748 5.619 5.253 -0.5305 0.7495 0.3961 Baa -0.0101 -5.393 -1.924 -1.799 -0.0822 0.7723 0.6299 18 H(1) Bbb -0.0065 -3.457 -1.233 -1.153 0.9716 -0.0786 0.2231 Bcc 0.0166 8.850 3.158 2.952 -0.2218 -0.6304 0.7439 Baa -0.0729 5.273 1.881 1.759 0.1872 -0.0828 0.9788 19 O(17) Bbb -0.0584 4.223 1.507 1.409 0.9823 0.0213 -0.1861 Bcc 0.1312 -9.495 -3.388 -3.167 -0.0054 0.9963 0.0853 Baa -0.0087 0.632 0.226 0.211 -0.4436 0.0464 0.8950 20 O(17) Bbb -0.0011 0.082 0.029 0.027 0.8932 0.1052 0.4372 Bcc 0.0099 -0.714 -0.255 -0.238 -0.0738 0.9934 -0.0881 --------------------------------------------------------------------------------- 1\1\GINC-NODE371\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt=modredundant freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0, 2\C,0.2330666207,0.9290622867,1.8356544897\H,0.2996715685,1.9901830866 ,2.0716491014\H,-0.6491500382,0.5118439557,2.3188721233\H,1.1069674013 ,0.4310535914,2.2707388021\C,0.1855032692,0.7220349153,0.3629047042\H, 1.6242907408,-2.3519122792,-0.5868011967\C,-0.417230416,-0.4956629636, -0.2583969115\C,-1.9225967422,-0.6217049876,-0.036226359\H,-2.12342177 96,-0.6873078094,1.0342109874\H,-2.2483616917,-1.5652006405,-0.4762271 156\C,-2.6900632404,0.5412403021,-0.6504875733\H,-2.5010306322,0.61576 02917,-1.7219374104\H,-3.7614045055,0.4104276995,-0.5058088514\H,-2.40 0954061,1.4896438456,-0.1972192031\O,0.8722048321,1.5745116823,-0.3844 260806\O,1.8882707708,0.9080509696,-1.2518911798\H,2.1916904623,0.1882 873465,-0.6785520419\H,-0.2032069102,-0.4818289044,-1.3301304275\O,0.1 206844329,-1.69768041,0.3194673392\O,1.5328149183,-1.7123069783,0.1270 338035\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8441529\S2=0.763154 \S2-1=0.\S2A=0.750079\RMSD=7.284e-09\RMSF=1.737e-03\Dipole=-0.5447532, -0.7358598,0.1545518\Quadrupole=1.5561026,-1.4984027,-0.0576999,-3.763 2496,0.575234,5.4617033\PG=C01 [X(C5H11O4)]\\@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 4 days 1 hours 55 minutes 12.3 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 22:20:12 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-14-f035.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.2330666207,0.9290622867,1.8356544897 H,0,0.2996715685,1.9901830866,2.0716491014 H,0,-0.6491500382,0.5118439557,2.3188721233 H,0,1.1069674013,0.4310535914,2.2707388021 C,0,0.1855032692,0.7220349153,0.3629047042 H,0,1.6242907408,-2.3519122792,-0.5868011967 C,0,-0.417230416,-0.4956629636,-0.2583969115 C,0,-1.9225967422,-0.6217049876,-0.036226359 H,0,-2.1234217796,-0.6873078094,1.0342109874 H,0,-2.2483616917,-1.5652006405,-0.4762271156 C,0,-2.6900632404,0.5412403021,-0.6504875733 H,0,-2.5010306322,0.6157602917,-1.7219374104 H,0,-3.7614045055,0.4104276995,-0.5058088514 H,0,-2.400954061,1.4896438456,-0.1972192031 O,0,0.8722048321,1.5745116823,-0.3844260806 O,0,1.8882707708,0.9080509696,-1.2518911798 H,0,2.1916904623,0.1882873465,-0.6785520419 H,0,-0.2032069102,-0.4818289044,-1.3301304275 O,0,0.1206844329,-1.69768041,0.3194673392 O,0,1.5328149183,-1.7123069783,0.1270338035 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0959 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.488 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.494 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.3254 calculate D2E/DX2 analytically ! ! R7 R(6,20) 0.9628 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.5269 calculate D2E/DX2 analytically ! ! R9 R(7,18) 1.093 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4381 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0911 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0908 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5227 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.089 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0902 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.493 frozen, calculate D2E/DX2 analyt! ! R18 R(16,17) 0.9689 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4253 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0675 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.9364 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.6088 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.2024 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.0995 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.8061 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 122.5405 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 116.8732 calculate D2E/DX2 analytically ! ! A9 A(7,5,15) 119.9174 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 113.8609 calculate D2E/DX2 analytically ! ! A11 A(5,7,18) 108.5698 calculate D2E/DX2 analytically ! ! A12 A(5,7,19) 111.2996 calculate D2E/DX2 analytically ! ! A13 A(8,7,18) 109.6807 calculate D2E/DX2 analytically ! ! A14 A(8,7,19) 103.9639 calculate D2E/DX2 analytically ! ! A15 A(18,7,19) 109.3507 calculate D2E/DX2 analytically ! ! A16 A(7,8,9) 109.2191 calculate D2E/DX2 analytically ! ! A17 A(7,8,10) 107.8869 calculate D2E/DX2 analytically ! ! A18 A(7,8,11) 112.0341 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 106.7836 calculate D2E/DX2 analytically ! ! A20 A(9,8,11) 110.4206 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 110.3244 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 111.1709 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 110.5187 calculate D2E/DX2 analytically ! ! A24 A(8,11,14) 111.2855 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.0157 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.6425 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.0694 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 113.1468 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.59 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 108.9611 calculate D2E/DX2 analytically ! ! A31 A(6,20,19) 101.5985 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,7) -155.7741 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 33.6204 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,7) -34.4955 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,15) 154.899 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,7) 84.5651 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,15) -86.0404 calculate D2E/DX2 analytically ! ! D7 D(1,5,7,8) 65.5905 calculate D2E/DX2 analytically ! ! D8 D(1,5,7,18) -171.9247 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,19) -51.5167 calculate D2E/DX2 analytically ! ! D10 D(15,5,7,8) -124.0804 calculate D2E/DX2 analytically ! ! D11 D(15,5,7,18) -1.5956 calculate D2E/DX2 analytically ! ! D12 D(15,5,7,19) 118.8123 calculate D2E/DX2 analytically ! ! D13 D(1,5,15,16) 122.2556 calculate D2E/DX2 analytically ! ! D14 D(7,5,15,16) -48.6094 calculate D2E/DX2 analytically ! ! D15 D(5,7,8,9) -61.0588 calculate D2E/DX2 analytically ! ! D16 D(5,7,8,10) -176.7704 calculate D2E/DX2 analytically ! ! D17 D(5,7,8,11) 61.6048 calculate D2E/DX2 analytically ! ! D18 D(18,7,8,9) 177.0686 calculate D2E/DX2 analytically ! ! D19 D(18,7,8,10) 61.357 calculate D2E/DX2 analytically ! ! D20 D(18,7,8,11) -60.2678 calculate D2E/DX2 analytically ! ! D21 D(19,7,8,9) 60.2248 calculate D2E/DX2 analytically ! ! D22 D(19,7,8,10) -55.4868 calculate D2E/DX2 analytically ! ! D23 D(19,7,8,11) -177.1116 calculate D2E/DX2 analytically ! ! D24 D(5,7,19,20) -59.0447 calculate D2E/DX2 analytically ! ! D25 D(8,7,19,20) 177.9757 calculate D2E/DX2 analytically ! ! D26 D(18,7,19,20) 60.9018 calculate D2E/DX2 analytically ! ! D27 D(7,8,11,12) 58.2403 calculate D2E/DX2 analytically ! ! D28 D(7,8,11,13) 178.1791 calculate D2E/DX2 analytically ! ! D29 D(7,8,11,14) -61.7394 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,12) -179.7805 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,13) -59.8417 calculate D2E/DX2 analytically ! ! D32 D(9,8,11,14) 60.2398 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,12) -61.9746 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,13) 57.9642 calculate D2E/DX2 analytically ! ! D35 D(10,8,11,14) 178.0457 calculate D2E/DX2 analytically ! ! D36 D(5,15,16,17) -36.0635 calculate D2E/DX2 analytically ! ! D37 D(7,19,20,6) -104.2184 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 6 0 0.233067 0.929062 1.835654 2 1 0 0.299672 1.990183 2.071649 3 1 0 -0.649150 0.511844 2.318872 4 1 0 1.106967 0.431054 2.270739 5 6 0 0.185503 0.722035 0.362905 6 1 0 1.624291 -2.351912 -0.586801 7 6 0 -0.417230 -0.495663 -0.258397 8 6 0 -1.922597 -0.621705 -0.036226 9 1 0 -2.123422 -0.687308 1.034211 10 1 0 -2.248362 -1.565201 -0.476227 11 6 0 -2.690063 0.541240 -0.650488 12 1 0 -2.501031 0.615760 -1.721937 13 1 0 -3.761405 0.410428 -0.505809 14 1 0 -2.400954 1.489644 -0.197219 15 8 0 0.872205 1.574512 -0.384426 16 8 0 1.888271 0.908051 -1.251891 17 1 0 2.191690 0.188287 -0.678552 18 1 0 -0.203207 -0.481829 -1.330130 19 8 0 0.120684 -1.697680 0.319467 20 8 0 1.532815 -1.712307 0.127034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089085 0.000000 3 H 1.088980 1.773941 0.000000 4 H 1.095908 1.766988 1.758634 0.000000 5 C 1.487990 2.130972 2.136969 2.138597 0.000000 6 H 4.309129 5.260776 4.670393 4.022196 3.524373 7 C 2.614915 3.481737 2.776900 3.094917 1.494019 8 C 3.248954 4.025366 2.907420 3.950778 2.531606 9 H 2.967828 3.757209 2.293861 3.635264 2.787119 10 H 4.209944 5.062104 3.831993 4.773792 3.443732 11 C 3.856941 4.295111 3.603233 4.791988 3.054265 12 H 4.497767 4.911646 4.446167 5.384536 3.402253 13 H 4.659102 5.062732 4.204193 5.604524 4.053374 14 H 3.374151 3.562539 3.218016 4.417798 2.755490 15 O 2.398721 2.555950 3.278964 2.900433 1.325435 16 O 3.503296 3.839346 4.398390 3.639627 2.354057 17 H 3.272031 3.793438 4.142417 3.151805 2.322564 18 H 3.493300 4.235072 3.808080 3.939057 2.113469 19 O 3.035001 4.086871 3.077704 3.051512 2.420973 20 O 3.403757 4.360115 3.809458 3.061178 2.792294 6 7 8 9 10 6 H 0.000000 7 C 2.778726 0.000000 8 C 3.984616 1.526884 0.000000 9 H 4.409528 2.149105 1.091087 0.000000 10 H 3.953300 2.131760 1.090829 1.751493 0.000000 11 C 5.195001 2.528769 1.522749 2.160699 2.159296 12 H 5.207100 2.778387 2.169684 3.071958 2.524327 13 H 6.053329 3.473574 2.160329 2.501934 2.488630 14 H 5.577806 2.807195 2.170838 2.516458 3.071352 15 O 4.002923 2.442161 3.571488 4.012747 4.427658 16 O 3.337573 2.876244 4.282605 4.885193 4.881635 17 H 2.604414 2.729613 4.242173 4.724449 4.778045 18 H 2.718363 1.092982 2.156398 3.052795 2.466881 19 O 1.873546 1.438098 2.336501 2.562757 2.502611 20 O 0.962820 2.330548 3.627111 3.904057 3.831822 11 12 13 14 15 11 C 0.000000 12 H 1.090546 0.000000 13 H 1.088952 1.763426 0.000000 14 H 1.090186 1.760242 1.763735 0.000000 15 O 3.718628 3.753246 4.779138 3.279606 0.000000 16 O 4.632211 4.424064 5.720411 4.455113 1.493002 17 H 4.894577 4.826284 5.959742 4.797665 1.936277 18 H 2.773633 2.576472 3.759840 3.162323 2.505874 19 O 3.722080 4.048794 4.493975 4.096909 3.430378 20 O 4.849300 5.011038 5.738924 5.082536 3.391338 16 17 18 19 20 16 O 0.000000 17 H 0.968938 0.000000 18 H 2.512403 2.570825 0.000000 19 O 3.519001 2.973547 2.074698 0.000000 20 O 2.982291 2.166874 2.578987 1.425257 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238318 -0.814801 1.890427 2 1 0 -0.297744 -1.858670 2.195244 3 1 0 0.641911 -0.361383 2.343733 4 1 0 -1.114760 -0.295012 2.293766 5 6 0 -0.194269 -0.703976 0.407223 6 1 0 -1.654212 2.292321 -0.738191 7 6 0 0.399696 0.474392 -0.293308 8 6 0 1.904547 0.624175 -0.082688 9 1 0 2.106531 0.760725 0.980810 10 1 0 2.223582 1.539004 -0.583898 11 6 0 2.678570 -0.571482 -0.621257 12 1 0 2.488434 -0.716921 -1.685206 13 1 0 3.749261 -0.424738 -0.487450 14 1 0 2.396241 -1.490111 -0.106557 15 8 0 -0.876577 -1.607708 -0.281619 16 8 0 -1.898195 -1.005685 -1.188770 17 1 0 -2.205390 -0.251992 -0.663015 18 1 0 0.184178 0.389332 -1.361450 19 8 0 -0.145086 1.708115 0.205958 20 8 0 -1.557565 1.701228 0.015661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7511431 1.3152076 1.0580961 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 509.4341090004 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 = 509.4219565386 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-14-f035.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 = 0.7632 S= 0.5066 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) = -497.844152918 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7632 S= 0.5066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7632, after 0.7501 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 0.72885476D+02 **** Warning!!: The largest beta MO coefficient is 0.74432250D+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= 7.31D+01 1.35D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 9.53D+00 2.73D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.20D-01 7.43D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D-02 1.40D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.34D-04 1.82D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.94D-06 1.55D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.01D-08 1.30D-05. 52 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.99D-10 1.29D-06. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.23D-12 1.30D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.82D-14 1.36D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.12D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 485 with 63 vectors. Isotropic polarizability for W= 0.000000 86.41 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 -- -19.32987 -19.32843 -19.32792 -19.29708 -10.35384 Alpha occ. eigenvalues -- -10.35236 -10.29900 -10.29019 -10.28346 -1.25324 Alpha occ. eigenvalues -- -1.22788 -1.05113 -1.03151 -0.89914 -0.85479 Alpha occ. eigenvalues -- -0.79251 -0.73037 -0.67763 -0.65031 -0.61566 Alpha occ. eigenvalues -- -0.60147 -0.56783 -0.55077 -0.54462 -0.53375 Alpha occ. eigenvalues -- -0.50713 -0.49764 -0.48952 -0.47681 -0.46182 Alpha occ. eigenvalues -- -0.44911 -0.43371 -0.43277 -0.40822 -0.38744 Alpha occ. eigenvalues -- -0.35576 -0.26812 Alpha virt. eigenvalues -- 0.02627 0.03243 0.03602 0.04313 0.05087 Alpha virt. eigenvalues -- 0.05417 0.05871 0.06031 0.06935 0.07558 Alpha virt. eigenvalues -- 0.07720 0.08206 0.09194 0.10472 0.10645 Alpha virt. eigenvalues -- 0.11077 0.11506 0.11787 0.12162 0.12694 Alpha virt. eigenvalues -- 0.12987 0.13969 0.14181 0.14560 0.14941 Alpha virt. eigenvalues -- 0.15249 0.16331 0.16676 0.17027 0.17755 Alpha virt. eigenvalues -- 0.18126 0.18426 0.18619 0.19561 0.20165 Alpha virt. eigenvalues -- 0.20840 0.21086 0.21886 0.22671 0.23347 Alpha virt. eigenvalues -- 0.23675 0.24256 0.25284 0.25401 0.25801 Alpha virt. eigenvalues -- 0.26706 0.26839 0.26966 0.27631 0.28097 Alpha virt. eigenvalues -- 0.28766 0.29388 0.29728 0.30248 0.30772 Alpha virt. eigenvalues -- 0.31232 0.31894 0.32136 0.32807 0.33249 Alpha virt. eigenvalues -- 0.33731 0.34036 0.34771 0.34951 0.35285 Alpha virt. eigenvalues -- 0.35844 0.36507 0.37200 0.37497 0.38093 Alpha virt. eigenvalues -- 0.38382 0.38899 0.39378 0.40082 0.40570 Alpha virt. eigenvalues -- 0.40862 0.40965 0.41608 0.42132 0.42734 Alpha virt. eigenvalues -- 0.43414 0.43973 0.44065 0.44730 0.45044 Alpha virt. eigenvalues -- 0.45565 0.46216 0.46959 0.47040 0.47679 Alpha virt. eigenvalues -- 0.47946 0.48559 0.48731 0.49623 0.50228 Alpha virt. eigenvalues -- 0.51005 0.51299 0.51695 0.52198 0.52689 Alpha virt. eigenvalues -- 0.53064 0.54263 0.54596 0.55312 0.55721 Alpha virt. eigenvalues -- 0.56140 0.56590 0.57114 0.57349 0.58177 Alpha virt. eigenvalues -- 0.58588 0.59012 0.60293 0.60732 0.61082 Alpha virt. eigenvalues -- 0.62341 0.62719 0.64077 0.64439 0.65208 Alpha virt. eigenvalues -- 0.65501 0.66792 0.67456 0.68602 0.68996 Alpha virt. eigenvalues -- 0.69460 0.70858 0.71593 0.72310 0.72794 Alpha virt. eigenvalues -- 0.74148 0.74317 0.74879 0.75249 0.76480 Alpha virt. eigenvalues -- 0.77080 0.77748 0.78373 0.78964 0.79505 Alpha virt. eigenvalues -- 0.80070 0.81020 0.81151 0.82023 0.82464 Alpha virt. eigenvalues -- 0.82909 0.83760 0.84791 0.85873 0.86591 Alpha virt. eigenvalues -- 0.86723 0.87764 0.88162 0.88651 0.89823 Alpha virt. eigenvalues -- 0.90361 0.91181 0.91299 0.91884 0.92149 Alpha virt. eigenvalues -- 0.93260 0.93967 0.94484 0.95115 0.95810 Alpha virt. eigenvalues -- 0.95911 0.96858 0.97432 0.97594 0.98839 Alpha virt. eigenvalues -- 0.99934 1.00138 1.01056 1.01438 1.02273 Alpha virt. eigenvalues -- 1.02589 1.02905 1.03579 1.04056 1.05023 Alpha virt. eigenvalues -- 1.05469 1.06726 1.06902 1.07764 1.08016 Alpha virt. eigenvalues -- 1.08971 1.09633 1.09814 1.10574 1.11417 Alpha virt. eigenvalues -- 1.12499 1.13613 1.14353 1.14592 1.15491 Alpha virt. eigenvalues -- 1.16392 1.16734 1.16989 1.17384 1.18923 Alpha virt. eigenvalues -- 1.19450 1.19771 1.21038 1.21115 1.21686 Alpha virt. eigenvalues -- 1.21917 1.22880 1.23314 1.24184 1.25252 Alpha virt. eigenvalues -- 1.25760 1.27850 1.28152 1.29522 1.29860 Alpha virt. eigenvalues -- 1.30233 1.30429 1.31770 1.32727 1.33362 Alpha virt. eigenvalues -- 1.34563 1.36240 1.36574 1.37121 1.37462 Alpha virt. eigenvalues -- 1.38658 1.39805 1.40904 1.41811 1.42066 Alpha virt. eigenvalues -- 1.43429 1.43724 1.45024 1.45480 1.45784 Alpha virt. eigenvalues -- 1.46959 1.47419 1.47538 1.49062 1.49911 Alpha virt. eigenvalues -- 1.50636 1.50888 1.51778 1.52167 1.53383 Alpha virt. eigenvalues -- 1.54475 1.54749 1.55109 1.56330 1.56522 Alpha virt. eigenvalues -- 1.57556 1.57861 1.58686 1.59481 1.60062 Alpha virt. eigenvalues -- 1.60536 1.61290 1.62200 1.63062 1.64422 Alpha virt. eigenvalues -- 1.64879 1.65788 1.66782 1.67857 1.68355 Alpha virt. eigenvalues -- 1.68913 1.69616 1.70392 1.70833 1.71707 Alpha virt. eigenvalues -- 1.72182 1.73205 1.73893 1.74640 1.75127 Alpha virt. eigenvalues -- 1.75813 1.77922 1.78509 1.79951 1.80090 Alpha virt. eigenvalues -- 1.81076 1.81878 1.82279 1.83443 1.85536 Alpha virt. eigenvalues -- 1.85781 1.87282 1.87938 1.89053 1.89786 Alpha virt. eigenvalues -- 1.90422 1.91568 1.92921 1.94271 1.94827 Alpha virt. eigenvalues -- 1.96178 1.97013 1.98026 1.98708 2.00039 Alpha virt. eigenvalues -- 2.01711 2.02886 2.03536 2.04963 2.05788 Alpha virt. eigenvalues -- 2.06632 2.08328 2.08593 2.09800 2.10471 Alpha virt. eigenvalues -- 2.11265 2.12679 2.13850 2.14580 2.15309 Alpha virt. eigenvalues -- 2.15627 2.16393 2.17634 2.18462 2.20449 Alpha virt. eigenvalues -- 2.20525 2.22401 2.24139 2.24907 2.26365 Alpha virt. eigenvalues -- 2.27608 2.28083 2.29953 2.30691 2.31912 Alpha virt. eigenvalues -- 2.32513 2.33757 2.34385 2.36396 2.36872 Alpha virt. eigenvalues -- 2.38875 2.39429 2.41018 2.43190 2.44092 Alpha virt. eigenvalues -- 2.44864 2.46943 2.50250 2.50730 2.51973 Alpha virt. eigenvalues -- 2.53063 2.53606 2.55041 2.56192 2.58356 Alpha virt. eigenvalues -- 2.60670 2.61428 2.64561 2.66212 2.66708 Alpha virt. eigenvalues -- 2.67867 2.69242 2.69456 2.71586 2.73607 Alpha virt. eigenvalues -- 2.74334 2.77996 2.79210 2.79734 2.80863 Alpha virt. eigenvalues -- 2.83382 2.85151 2.86549 2.89532 2.91485 Alpha virt. eigenvalues -- 2.92660 2.95618 2.96310 2.98960 3.00056 Alpha virt. eigenvalues -- 3.00905 3.04879 3.07268 3.08038 3.10539 Alpha virt. eigenvalues -- 3.12755 3.14916 3.16533 3.17674 3.20227 Alpha virt. eigenvalues -- 3.21100 3.22198 3.23455 3.25858 3.27614 Alpha virt. eigenvalues -- 3.27917 3.29743 3.31575 3.32156 3.34281 Alpha virt. eigenvalues -- 3.37195 3.37931 3.38593 3.40272 3.41258 Alpha virt. eigenvalues -- 3.42453 3.43831 3.44766 3.45686 3.47104 Alpha virt. eigenvalues -- 3.47933 3.48086 3.50557 3.51823 3.53733 Alpha virt. eigenvalues -- 3.54412 3.55385 3.56667 3.58631 3.60821 Alpha virt. eigenvalues -- 3.61542 3.63226 3.64939 3.65634 3.67520 Alpha virt. eigenvalues -- 3.69616 3.70377 3.72029 3.72971 3.74263 Alpha virt. eigenvalues -- 3.75516 3.76193 3.76794 3.77133 3.78684 Alpha virt. eigenvalues -- 3.79286 3.80687 3.81783 3.82577 3.85307 Alpha virt. eigenvalues -- 3.86762 3.87393 3.89398 3.91232 3.92446 Alpha virt. eigenvalues -- 3.93873 3.94586 3.96449 3.97778 3.98709 Alpha virt. eigenvalues -- 3.99778 4.00715 4.02070 4.03947 4.05184 Alpha virt. eigenvalues -- 4.05943 4.08482 4.08873 4.10818 4.11760 Alpha virt. eigenvalues -- 4.13115 4.15112 4.16560 4.17686 4.19777 Alpha virt. eigenvalues -- 4.21442 4.21476 4.22793 4.24844 4.26393 Alpha virt. eigenvalues -- 4.28888 4.30076 4.30524 4.32531 4.32992 Alpha virt. eigenvalues -- 4.34726 4.35879 4.37460 4.38715 4.39842 Alpha virt. eigenvalues -- 4.41013 4.43221 4.44995 4.46377 4.47835 Alpha virt. eigenvalues -- 4.48487 4.49386 4.52356 4.53073 4.55533 Alpha virt. eigenvalues -- 4.57206 4.57574 4.60277 4.60404 4.62488 Alpha virt. eigenvalues -- 4.64061 4.65270 4.65965 4.66454 4.68272 Alpha virt. eigenvalues -- 4.69298 4.70906 4.71332 4.74984 4.76836 Alpha virt. eigenvalues -- 4.78394 4.79628 4.80639 4.83604 4.85100 Alpha virt. eigenvalues -- 4.86862 4.88431 4.90220 4.92482 4.92921 Alpha virt. eigenvalues -- 4.94729 4.96944 4.98798 5.00420 5.01123 Alpha virt. eigenvalues -- 5.02373 5.02812 5.06526 5.07209 5.09015 Alpha virt. eigenvalues -- 5.09719 5.10596 5.12605 5.17275 5.18210 Alpha virt. eigenvalues -- 5.18401 5.19718 5.22616 5.23305 5.26468 Alpha virt. eigenvalues -- 5.26652 5.27028 5.29232 5.29900 5.31405 Alpha virt. eigenvalues -- 5.33020 5.34737 5.38092 5.42593 5.44504 Alpha virt. eigenvalues -- 5.44640 5.47248 5.48686 5.52747 5.54549 Alpha virt. eigenvalues -- 5.57302 5.61379 5.61634 5.65468 5.69288 Alpha virt. eigenvalues -- 5.74181 5.77408 5.79476 5.81821 5.86812 Alpha virt. eigenvalues -- 5.90426 5.93299 5.93745 5.96896 5.99271 Alpha virt. eigenvalues -- 6.00133 6.03752 6.05332 6.07909 6.12248 Alpha virt. eigenvalues -- 6.20090 6.25003 6.28235 6.30940 6.32217 Alpha virt. eigenvalues -- 6.37929 6.45131 6.46662 6.49622 6.51666 Alpha virt. eigenvalues -- 6.52865 6.55967 6.56504 6.58723 6.59580 Alpha virt. eigenvalues -- 6.61891 6.65321 6.67853 6.69820 6.72734 Alpha virt. eigenvalues -- 6.73562 6.74825 6.79762 6.83709 6.85912 Alpha virt. eigenvalues -- 6.87617 6.92154 6.93377 6.95425 6.97313 Alpha virt. eigenvalues -- 6.98444 6.98890 7.00810 7.03107 7.04935 Alpha virt. eigenvalues -- 7.07991 7.09748 7.12918 7.17663 7.19635 Alpha virt. eigenvalues -- 7.23581 7.26572 7.33227 7.39844 7.41142 Alpha virt. eigenvalues -- 7.46695 7.50368 7.59502 7.69301 7.74085 Alpha virt. eigenvalues -- 7.83126 7.84374 8.04158 8.23746 8.35221 Alpha virt. eigenvalues -- 8.41197 14.66040 14.78931 15.38892 15.93647 Alpha virt. eigenvalues -- 17.09168 17.21654 17.30697 18.33022 19.86162 Beta occ. eigenvalues -- -19.32984 -19.32708 -19.32641 -19.29206 -10.35448 Beta occ. eigenvalues -- -10.34278 -10.29849 -10.29057 -10.28336 -1.25182 Beta occ. eigenvalues -- -1.21724 -1.04144 -1.02565 -0.89573 -0.84578 Beta occ. eigenvalues -- -0.78983 -0.72433 -0.66890 -0.64561 -0.61241 Beta occ. eigenvalues -- -0.59317 -0.55842 -0.54289 -0.53857 -0.52792 Beta occ. eigenvalues -- -0.50352 -0.48903 -0.48649 -0.47382 -0.46090 Beta occ. eigenvalues -- -0.44013 -0.43187 -0.42797 -0.40293 -0.38326 Beta occ. eigenvalues -- -0.34690 Beta virt. eigenvalues -- 0.00008 0.02757 0.03433 0.03822 0.04412 Beta virt. eigenvalues -- 0.05236 0.05748 0.05966 0.06506 0.07083 Beta virt. eigenvalues -- 0.07903 0.08038 0.09014 0.09829 0.10667 Beta virt. eigenvalues -- 0.10832 0.11309 0.11808 0.11940 0.12234 Beta virt. eigenvalues -- 0.12804 0.13120 0.14116 0.14289 0.14714 Beta virt. eigenvalues -- 0.15035 0.15369 0.16468 0.16801 0.17246 Beta virt. eigenvalues -- 0.17945 0.18232 0.18550 0.18769 0.19864 Beta virt. eigenvalues -- 0.20325 0.20980 0.21317 0.22120 0.22939 Beta virt. eigenvalues -- 0.23520 0.23784 0.24444 0.25599 0.25750 Beta virt. eigenvalues -- 0.25884 0.26889 0.27079 0.27301 0.27949 Beta virt. eigenvalues -- 0.28231 0.29143 0.29541 0.30009 0.30376 Beta virt. eigenvalues -- 0.30894 0.31434 0.32018 0.32369 0.32886 Beta virt. eigenvalues -- 0.33336 0.33819 0.34195 0.34961 0.35080 Beta virt. eigenvalues -- 0.35683 0.35929 0.36664 0.37359 0.37659 Beta virt. eigenvalues -- 0.38163 0.38629 0.39204 0.39479 0.40209 Beta virt. eigenvalues -- 0.40754 0.41193 0.41254 0.41698 0.42519 Beta virt. eigenvalues -- 0.42825 0.43507 0.44134 0.44215 0.44897 Beta virt. eigenvalues -- 0.45250 0.45765 0.46301 0.47070 0.47360 Beta virt. eigenvalues -- 0.47889 0.48060 0.48632 0.48952 0.49882 Beta virt. eigenvalues -- 0.50354 0.51181 0.51434 0.51900 0.52245 Beta virt. eigenvalues -- 0.52754 0.53196 0.54451 0.54659 0.55532 Beta virt. eigenvalues -- 0.55818 0.56319 0.56840 0.57264 0.57730 Beta virt. eigenvalues -- 0.58366 0.58729 0.59061 0.60361 0.60914 Beta virt. eigenvalues -- 0.61286 0.62373 0.62878 0.64275 0.64572 Beta virt. eigenvalues -- 0.65327 0.65540 0.66912 0.67563 0.68766 Beta virt. eigenvalues -- 0.69130 0.69599 0.71056 0.71695 0.72451 Beta virt. eigenvalues -- 0.72922 0.74224 0.74453 0.75016 0.75403 Beta virt. eigenvalues -- 0.76648 0.77165 0.77860 0.78458 0.79031 Beta virt. eigenvalues -- 0.79573 0.80215 0.81160 0.81279 0.82122 Beta virt. eigenvalues -- 0.82575 0.82990 0.83799 0.84927 0.86014 Beta virt. eigenvalues -- 0.86684 0.86764 0.87876 0.88204 0.88779 Beta virt. eigenvalues -- 0.89925 0.90501 0.91256 0.91411 0.91957 Beta virt. eigenvalues -- 0.92279 0.93343 0.94163 0.94550 0.95170 Beta virt. eigenvalues -- 0.95916 0.96030 0.96969 0.97631 0.97688 Beta virt. eigenvalues -- 0.99040 0.99987 1.00219 1.01195 1.01478 Beta virt. eigenvalues -- 1.02360 1.02867 1.02960 1.03632 1.04107 Beta virt. eigenvalues -- 1.05082 1.05630 1.06867 1.07040 1.07787 Beta virt. eigenvalues -- 1.08093 1.09052 1.09688 1.09927 1.10678 Beta virt. eigenvalues -- 1.11518 1.12599 1.13686 1.14468 1.14697 Beta virt. eigenvalues -- 1.15594 1.16477 1.16882 1.17087 1.17454 Beta virt. eigenvalues -- 1.18970 1.19512 1.20001 1.21153 1.21170 Beta virt. eigenvalues -- 1.21778 1.22001 1.22960 1.23473 1.24217 Beta virt. eigenvalues -- 1.25284 1.25824 1.27929 1.28279 1.29654 Beta virt. eigenvalues -- 1.29898 1.30315 1.30451 1.31909 1.32932 Beta virt. eigenvalues -- 1.33413 1.34706 1.36301 1.36616 1.37279 Beta virt. eigenvalues -- 1.37646 1.38702 1.39878 1.40976 1.41961 Beta virt. eigenvalues -- 1.42150 1.43667 1.43888 1.45173 1.45622 Beta virt. eigenvalues -- 1.46028 1.47005 1.47450 1.47692 1.49176 Beta virt. eigenvalues -- 1.50046 1.50715 1.51158 1.51929 1.52296 Beta virt. eigenvalues -- 1.53491 1.54739 1.54853 1.55189 1.56446 Beta virt. eigenvalues -- 1.56626 1.57653 1.58009 1.58937 1.59553 Beta virt. eigenvalues -- 1.60134 1.60656 1.61473 1.62246 1.63348 Beta virt. eigenvalues -- 1.64476 1.65094 1.65988 1.66934 1.68013 Beta virt. eigenvalues -- 1.68496 1.69183 1.69770 1.70575 1.71000 Beta virt. eigenvalues -- 1.71918 1.72337 1.73436 1.74098 1.74828 Beta virt. eigenvalues -- 1.75379 1.75912 1.78090 1.78664 1.80107 Beta virt. eigenvalues -- 1.80216 1.81210 1.82093 1.82345 1.83677 Beta virt. eigenvalues -- 1.85661 1.85966 1.87438 1.88089 1.89198 Beta virt. eigenvalues -- 1.89915 1.90623 1.91890 1.93080 1.94376 Beta virt. eigenvalues -- 1.95275 1.96275 1.97167 1.98213 1.98775 Beta virt. eigenvalues -- 2.00185 2.01863 2.03066 2.03840 2.05035 Beta virt. eigenvalues -- 2.05893 2.06821 2.08461 2.08689 2.09927 Beta virt. eigenvalues -- 2.10606 2.11495 2.12761 2.14056 2.14669 Beta virt. eigenvalues -- 2.15498 2.15701 2.16626 2.17860 2.18670 Beta virt. eigenvalues -- 2.20584 2.20888 2.22607 2.24243 2.25298 Beta virt. eigenvalues -- 2.26522 2.27835 2.28330 2.30009 2.30799 Beta virt. eigenvalues -- 2.32103 2.32764 2.34040 2.34553 2.36525 Beta virt. eigenvalues -- 2.37052 2.39028 2.39584 2.41202 2.43431 Beta virt. eigenvalues -- 2.44242 2.45136 2.47233 2.50430 2.51014 Beta virt. eigenvalues -- 2.52239 2.53249 2.53822 2.55172 2.56379 Beta virt. eigenvalues -- 2.58618 2.60899 2.61628 2.64690 2.66409 Beta virt. eigenvalues -- 2.66862 2.68264 2.69467 2.69864 2.71835 Beta virt. eigenvalues -- 2.73772 2.74573 2.78289 2.79379 2.79928 Beta virt. eigenvalues -- 2.81063 2.83562 2.85409 2.86769 2.89708 Beta virt. eigenvalues -- 2.91635 2.92948 2.95993 2.96701 2.99275 Beta virt. eigenvalues -- 3.00289 3.01430 3.05351 3.07577 3.08347 Beta virt. eigenvalues -- 3.10746 3.12939 3.15266 3.16672 3.18173 Beta virt. eigenvalues -- 3.20603 3.21292 3.22396 3.23848 3.26314 Beta virt. eigenvalues -- 3.27911 3.28173 3.30236 3.32304 3.33510 Beta virt. eigenvalues -- 3.34580 3.37410 3.38389 3.38921 3.40887 Beta virt. eigenvalues -- 3.41817 3.42666 3.44151 3.45018 3.45891 Beta virt. eigenvalues -- 3.47504 3.48289 3.48481 3.50968 3.52279 Beta virt. eigenvalues -- 3.54054 3.54702 3.55908 3.57181 3.58710 Beta virt. eigenvalues -- 3.61353 3.62183 3.63660 3.65409 3.66002 Beta virt. eigenvalues -- 3.67766 3.69865 3.70841 3.72287 3.73457 Beta virt. eigenvalues -- 3.74435 3.75971 3.76571 3.77007 3.77365 Beta virt. eigenvalues -- 3.79252 3.79904 3.81034 3.82823 3.83204 Beta virt. eigenvalues -- 3.85678 3.87328 3.88003 3.89764 3.91766 Beta virt. eigenvalues -- 3.92756 3.94390 3.95114 3.96740 3.98239 Beta virt. eigenvalues -- 3.98918 4.00064 4.00969 4.02248 4.04306 Beta virt. eigenvalues -- 4.05293 4.06075 4.08717 4.09281 4.11057 Beta virt. eigenvalues -- 4.12081 4.13596 4.15554 4.16863 4.18031 Beta virt. eigenvalues -- 4.20121 4.21685 4.22125 4.23261 4.25496 Beta virt. eigenvalues -- 4.26869 4.29060 4.30465 4.30695 4.32867 Beta virt. eigenvalues -- 4.33496 4.35070 4.36241 4.37746 4.38977 Beta virt. eigenvalues -- 4.40198 4.41149 4.43475 4.45533 4.46556 Beta virt. eigenvalues -- 4.48081 4.48959 4.49653 4.52696 4.53391 Beta virt. eigenvalues -- 4.55694 4.57638 4.57912 4.60368 4.60541 Beta virt. eigenvalues -- 4.62759 4.64304 4.65562 4.66447 4.66667 Beta virt. eigenvalues -- 4.68423 4.69519 4.71085 4.71575 4.75370 Beta virt. eigenvalues -- 4.77119 4.78542 4.79801 4.80882 4.83987 Beta virt. eigenvalues -- 4.85485 4.87165 4.88568 4.90408 4.92595 Beta virt. eigenvalues -- 4.93197 4.94903 4.97069 4.99014 5.00648 Beta virt. eigenvalues -- 5.01225 5.02571 5.03009 5.06664 5.07390 Beta virt. eigenvalues -- 5.09276 5.09884 5.10783 5.12837 5.17398 Beta virt. eigenvalues -- 5.18466 5.18511 5.20113 5.22806 5.23448 Beta virt. eigenvalues -- 5.26759 5.26963 5.27233 5.29428 5.30141 Beta virt. eigenvalues -- 5.31607 5.33172 5.34882 5.38202 5.42753 Beta virt. eigenvalues -- 5.44574 5.44774 5.47396 5.48998 5.53005 Beta virt. eigenvalues -- 5.54668 5.57749 5.61504 5.61893 5.65620 Beta virt. eigenvalues -- 5.69585 5.74357 5.77564 5.79673 5.82008 Beta virt. eigenvalues -- 5.86924 5.90612 5.93470 5.93917 5.97023 Beta virt. eigenvalues -- 5.99588 6.00201 6.03851 6.05631 6.08145 Beta virt. eigenvalues -- 6.12579 6.20201 6.25203 6.28345 6.31358 Beta virt. eigenvalues -- 6.32451 6.38554 6.45234 6.46739 6.49872 Beta virt. eigenvalues -- 6.52029 6.52987 6.56409 6.56676 6.58814 Beta virt. eigenvalues -- 6.59963 6.62303 6.65546 6.68041 6.70046 Beta virt. eigenvalues -- 6.72936 6.74023 6.75100 6.79929 6.84202 Beta virt. eigenvalues -- 6.86593 6.87770 6.92704 6.94089 6.95648 Beta virt. eigenvalues -- 6.97551 6.98859 6.99342 7.01120 7.03529 Beta virt. eigenvalues -- 7.05585 7.08532 7.10003 7.13424 7.18120 Beta virt. eigenvalues -- 7.20056 7.24351 7.26688 7.33515 7.40245 Beta virt. eigenvalues -- 7.41876 7.47107 7.50956 7.60018 7.69548 Beta virt. eigenvalues -- 7.74209 7.83300 7.84761 8.05011 8.23819 Beta virt. eigenvalues -- 8.35759 8.41419 14.66687 14.79080 15.39261 Beta virt. eigenvalues -- 15.93857 17.10102 17.21690 17.30877 18.33076 Beta virt. eigenvalues -- 19.86474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.207691 0.475004 0.323555 0.409249 -0.229389 0.002285 2 H 0.475004 0.394366 -0.010778 -0.003120 -0.076327 -0.000124 3 H 0.323555 -0.010778 0.412489 -0.014949 0.028227 0.000048 4 H 0.409249 -0.003120 -0.014949 0.391390 -0.057907 0.001687 5 C -0.229389 -0.076327 0.028227 -0.057907 6.991025 0.009172 6 H 0.002285 -0.000124 0.000048 0.001687 0.009172 0.667641 7 C -0.200178 -0.040146 -0.063405 0.003330 -0.398333 0.009507 8 C -0.046285 0.002514 0.003872 -0.006382 0.036716 -0.017328 9 H 0.000322 -0.000870 0.008257 -0.005058 -0.085452 -0.001561 10 H -0.009618 0.000322 -0.003378 0.000045 0.010027 -0.001189 11 C 0.023672 -0.000773 0.003591 0.001104 -0.077086 -0.001245 12 H 0.002324 -0.000196 0.001084 0.000039 0.003248 -0.000303 13 H 0.002405 0.000025 0.000135 0.000027 0.009243 -0.000090 14 H -0.012633 -0.002153 -0.001685 0.000360 -0.003269 0.000220 15 O 0.060851 0.009430 -0.004336 0.003020 -0.642478 -0.003011 16 O -0.015220 -0.003988 0.003165 -0.000494 -0.083517 0.001938 17 H -0.007041 -0.001084 0.002137 -0.004881 -0.007937 -0.007792 18 H 0.003663 -0.002094 -0.000217 0.001846 -0.123809 0.026111 19 O 0.058138 0.005735 0.034491 -0.010033 -0.002397 0.029691 20 O -0.021670 -0.001545 -0.003526 -0.006388 0.005895 0.164846 7 8 9 10 11 12 1 C -0.200178 -0.046285 0.000322 -0.009618 0.023672 0.002324 2 H -0.040146 0.002514 -0.000870 0.000322 -0.000773 -0.000196 3 H -0.063405 0.003872 0.008257 -0.003378 0.003591 0.001084 4 H 0.003330 -0.006382 -0.005058 0.000045 0.001104 0.000039 5 C -0.398333 0.036716 -0.085452 0.010027 -0.077086 0.003248 6 H 0.009507 -0.017328 -0.001561 -0.001189 -0.001245 -0.000303 7 C 5.869212 -0.278478 -0.041311 -0.105263 0.048969 -0.024587 8 C -0.278478 6.067982 0.427144 0.538579 -0.022328 0.016467 9 H -0.041311 0.427144 0.555892 -0.065200 -0.001384 0.009913 10 H -0.105263 0.538579 -0.065200 0.521422 -0.072869 -0.015765 11 C 0.048969 -0.022328 -0.001384 -0.072869 5.874689 0.403852 12 H -0.024587 0.016467 0.009913 -0.015765 0.403852 0.374005 13 H -0.014262 -0.036041 -0.002237 -0.007802 0.445475 0.000425 14 H 0.028768 0.018293 -0.019351 0.010350 0.304520 -0.001247 15 O 0.132277 -0.010174 0.005652 -0.001043 0.020986 -0.000563 16 O 0.011008 0.015500 -0.000763 0.002630 -0.001927 -0.000674 17 H -0.010716 0.013806 0.001248 0.000354 0.000226 0.000253 18 H 0.477140 -0.254833 0.001428 -0.039482 0.011379 -0.008674 19 O -0.202244 0.043319 0.039809 -0.012014 0.000308 0.003297 20 O -0.094669 0.021578 -0.004251 0.001858 0.000225 -0.000005 13 14 15 16 17 18 1 C 0.002405 -0.012633 0.060851 -0.015220 -0.007041 0.003663 2 H 0.000025 -0.002153 0.009430 -0.003988 -0.001084 -0.002094 3 H 0.000135 -0.001685 -0.004336 0.003165 0.002137 -0.000217 4 H 0.000027 0.000360 0.003020 -0.000494 -0.004881 0.001846 5 C 0.009243 -0.003269 -0.642478 -0.083517 -0.007937 -0.123809 6 H -0.000090 0.000220 -0.003011 0.001938 -0.007792 0.026111 7 C -0.014262 0.028768 0.132277 0.011008 -0.010716 0.477140 8 C -0.036041 0.018293 -0.010174 0.015500 0.013806 -0.254833 9 H -0.002237 -0.019351 0.005652 -0.000763 0.001248 0.001428 10 H -0.007802 0.010350 -0.001043 0.002630 0.000354 -0.039482 11 C 0.445475 0.304520 0.020986 -0.001927 0.000226 0.011379 12 H 0.000425 -0.001247 -0.000563 -0.000674 0.000253 -0.008674 13 H 0.403691 -0.023983 -0.000109 0.000086 0.000122 0.000094 14 H -0.023983 0.374601 0.009240 -0.000870 -0.000242 0.004952 15 O -0.000109 0.009240 9.172812 -0.218485 0.064009 0.036456 16 O 0.000086 -0.000870 -0.218485 8.558163 0.162793 -0.016353 17 H 0.000122 -0.000242 0.064009 0.162793 0.539652 -0.036094 18 H 0.000094 0.004952 0.036456 -0.016353 -0.036094 0.684947 19 O 0.001017 -0.003215 0.007199 -0.006377 -0.005137 -0.061178 20 O 0.000097 0.000045 -0.008168 0.000354 0.009858 -0.020822 19 20 1 C 0.058138 -0.021670 2 H 0.005735 -0.001545 3 H 0.034491 -0.003526 4 H -0.010033 -0.006388 5 C -0.002397 0.005895 6 H 0.029691 0.164846 7 C -0.202244 -0.094669 8 C 0.043319 0.021578 9 H 0.039809 -0.004251 10 H -0.012014 0.001858 11 C 0.000308 0.000225 12 H 0.003297 -0.000005 13 H 0.001017 0.000097 14 H -0.003215 0.000045 15 O 0.007199 -0.008168 16 O -0.006377 0.000354 17 H -0.005137 0.009858 18 H -0.061178 -0.020822 19 O 8.816222 -0.200443 20 O -0.200443 8.402846 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.001069 0.004254 0.003258 0.023639 -0.095422 -0.000453 2 H 0.004254 0.016081 0.000798 -0.008685 0.004647 0.000042 3 H 0.003258 0.000798 -0.006346 0.002016 -0.006074 -0.000057 4 H 0.023639 -0.008685 0.002016 0.046561 -0.023971 -0.000214 5 C -0.095422 0.004647 -0.006074 -0.023971 0.939154 0.001504 6 H -0.000453 0.000042 -0.000057 -0.000214 0.001504 -0.000019 7 C 0.004269 0.003902 0.000664 -0.006429 -0.011755 -0.000026 8 C -0.003032 -0.000623 0.001776 0.000792 0.044399 -0.000111 9 H 0.001668 0.000371 -0.000527 -0.000510 -0.018614 0.000093 10 H 0.000308 0.000012 0.000296 0.000003 -0.000984 -0.000017 11 C 0.001213 -0.000114 -0.000141 0.000428 -0.004568 -0.000048 12 H -0.000433 -0.000012 -0.000003 -0.000010 0.001045 -0.000005 13 H -0.001351 -0.000147 -0.000086 0.000075 0.007603 -0.000024 14 H 0.000738 -0.000034 0.000056 0.000104 0.001206 0.000005 15 O 0.010432 -0.002568 0.000978 0.002128 -0.003611 0.000302 16 O 0.010673 -0.001126 0.000621 0.002983 -0.031636 -0.000283 17 H 0.000148 -0.000371 -0.000178 0.000198 0.002697 -0.000140 18 H -0.000545 0.000711 -0.000833 -0.000532 -0.038221 0.000629 19 O 0.005553 -0.000180 0.000349 0.000525 -0.009287 0.001155 20 O 0.000872 -0.000088 0.000150 0.001058 -0.005795 -0.001550 7 8 9 10 11 12 1 C 0.004269 -0.003032 0.001668 0.000308 0.001213 -0.000433 2 H 0.003902 -0.000623 0.000371 0.000012 -0.000114 -0.000012 3 H 0.000664 0.001776 -0.000527 0.000296 -0.000141 -0.000003 4 H -0.006429 0.000792 -0.000510 0.000003 0.000428 -0.000010 5 C -0.011755 0.044399 -0.018614 -0.000984 -0.004568 0.001045 6 H -0.000026 -0.000111 0.000093 -0.000017 -0.000048 -0.000005 7 C 0.019954 -0.063656 0.016647 -0.003676 -0.000055 0.001228 8 C -0.063656 0.071120 -0.004731 0.004996 0.001002 -0.000665 9 H 0.016647 -0.004731 0.001590 -0.001579 0.002229 0.000491 10 H -0.003676 0.004996 -0.001579 0.001582 0.000570 0.000231 11 C -0.000055 0.001002 0.002229 0.000570 0.007845 0.001333 12 H 0.001228 -0.000665 0.000491 0.000231 0.001333 -0.002157 13 H -0.007210 0.003618 -0.001690 0.001348 -0.003601 -0.001870 14 H 0.002134 -0.002779 -0.000205 0.000004 0.000041 0.000844 15 O -0.003403 -0.005396 0.000282 -0.000254 -0.000492 0.000070 16 O -0.023612 0.006745 -0.000239 0.000250 0.000686 0.000241 17 H 0.000559 0.000942 -0.000062 0.000114 0.000094 -0.000022 18 H 0.041956 -0.014103 -0.000216 -0.001211 0.001142 0.001148 19 O -0.013732 -0.002505 -0.000848 -0.000022 0.000474 -0.000068 20 O -0.000894 0.001255 -0.000199 -0.000149 0.000089 0.000046 13 14 15 16 17 18 1 C -0.001351 0.000738 0.010432 0.010673 0.000148 -0.000545 2 H -0.000147 -0.000034 -0.002568 -0.001126 -0.000371 0.000711 3 H -0.000086 0.000056 0.000978 0.000621 -0.000178 -0.000833 4 H 0.000075 0.000104 0.002128 0.002983 0.000198 -0.000532 5 C 0.007603 0.001206 -0.003611 -0.031636 0.002697 -0.038221 6 H -0.000024 0.000005 0.000302 -0.000283 -0.000140 0.000629 7 C -0.007210 0.002134 -0.003403 -0.023612 0.000559 0.041956 8 C 0.003618 -0.002779 -0.005396 0.006745 0.000942 -0.014103 9 H -0.001690 -0.000205 0.000282 -0.000239 -0.000062 -0.000216 10 H 0.001348 0.000004 -0.000254 0.000250 0.000114 -0.001211 11 C -0.003601 0.000041 -0.000492 0.000686 0.000094 0.001142 12 H -0.001870 0.000844 0.000070 0.000241 -0.000022 0.001148 13 H 0.007694 -0.000907 -0.000175 0.000320 0.000076 -0.001144 14 H -0.000907 0.001199 -0.001195 -0.000128 -0.000041 0.000779 15 O -0.000175 -0.001195 0.132429 -0.094431 -0.011355 0.008629 16 O 0.000320 -0.000128 -0.094431 0.307668 0.015639 -0.013070 17 H 0.000076 -0.000041 -0.011355 0.015639 -0.010563 -0.000553 18 H -0.001144 0.000779 0.008629 -0.013070 -0.000553 0.003560 19 O 0.000017 0.000130 0.000361 0.002886 -0.000876 -0.000064 20 O 0.000051 0.000019 -0.001685 0.001389 0.000170 -0.001961 19 20 1 C 0.005553 0.000872 2 H -0.000180 -0.000088 3 H 0.000349 0.000150 4 H 0.000525 0.001058 5 C -0.009287 -0.005795 6 H 0.001155 -0.001550 7 C -0.013732 -0.000894 8 C -0.002505 0.001255 9 H -0.000848 -0.000199 10 H -0.000022 -0.000149 11 C 0.000474 0.000089 12 H -0.000068 0.000046 13 H 0.000017 0.000051 14 H 0.000130 0.000019 15 O 0.000361 -0.001685 16 O 0.002886 0.001389 17 H -0.000876 0.000170 18 H -0.000064 -0.001961 19 O 0.040511 -0.000330 20 O -0.000330 0.006935 Mulliken charges and spin densities: 1 2 1 C -1.027125 -0.035278 2 H 0.255802 0.016872 3 H 0.281221 -0.003284 4 H 0.297115 0.040158 5 C 0.694348 0.752319 6 H 0.119496 0.000782 7 C 0.893379 -0.043137 8 C -0.533921 0.039045 9 H 0.177771 -0.006049 10 H 0.248038 0.001822 11 C -0.961385 0.008125 12 H 0.237108 0.001431 13 H 0.221681 0.002597 14 H 0.317303 0.001970 15 O -0.633565 0.031047 16 O -0.406971 0.185575 17 H 0.286465 -0.003525 18 H 0.315540 -0.013899 19 O -0.536187 0.024049 20 O -0.246114 -0.000619 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.192987 0.018468 5 C 0.694348 0.752319 7 C 1.208919 -0.057036 8 C -0.108112 0.034818 11 C -0.185293 0.014122 15 O -0.633565 0.031047 16 O -0.120505 0.182050 19 O -0.536187 0.024049 20 O -0.126617 0.000163 APT charges: 1 1 C 0.011221 2 H 0.012832 3 H 0.017296 4 H -0.002258 5 C 0.114790 6 H 0.243529 7 C 0.394693 8 C 0.072481 9 H -0.016049 10 H -0.029605 11 C 0.056842 12 H -0.009035 13 H -0.019169 14 H -0.001499 15 O 0.125378 16 O -0.546040 17 H 0.230964 18 H -0.025603 19 O -0.288608 20 O -0.342161 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039092 5 C 0.114790 7 C 0.369090 8 C 0.026827 11 C 0.027139 15 O 0.125378 16 O -0.315076 19 O -0.288608 20 O -0.098632 Electronic spatial extent (au): = 1296.5118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3731 Y= 1.9007 Z= 0.2674 Tot= 2.3600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5305 YY= -57.7141 ZZ= -53.8144 XY= -5.0826 XZ= -0.3991 YZ= -7.1506 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1558 YY= -3.0277 ZZ= 0.8719 XY= -5.0826 XZ= -0.3991 YZ= -7.1506 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.2048 YYY= 15.2777 ZZZ= -0.7188 XYY= -6.8858 XXY= 13.8910 XXZ= -1.6801 XZZ= -3.1184 YZZ= 5.1072 YYZ= -6.9136 XYZ= 9.7604 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -783.2637 YYYY= -470.7244 ZZZZ= -334.4950 XXXY= -18.3513 XXXZ= 12.0187 YYYX= -29.8099 YYYZ= -25.3111 ZZZX= 3.6163 ZZZY= -2.7249 XXYY= -214.9473 XXZZ= -193.6002 YYZZ= -130.7833 XXYZ= -16.6642 YYXZ= 11.8220 ZZXY= -8.2797 N-N= 5.094219565386D+02 E-N=-2.186035676471D+03 KE= 4.950361226399D+02 Exact polarizability: 97.308 -0.459 79.523 6.291 0.010 82.387 Approx polarizability: 98.026 -0.680 86.236 9.192 1.200 89.625 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01114 -12.52893 -4.47063 -4.17920 2 H(1) 0.00799 35.73563 12.75136 11.92012 3 H(1) 0.00198 8.83902 3.15398 2.94838 4 H(1) 0.02400 107.27309 38.27770 35.78245 5 C(13) 0.03912 43.97873 15.69270 14.66972 6 H(1) -0.00002 -0.09486 -0.03385 -0.03164 7 C(13) -0.02292 -25.76338 -9.19302 -8.59374 8 C(13) 0.02115 23.77705 8.48424 7.93117 9 H(1) -0.00047 -2.10360 -0.75062 -0.70169 10 H(1) 0.00142 6.36179 2.27004 2.12206 11 C(13) 0.00598 6.72611 2.40004 2.24359 12 H(1) 0.00002 0.07245 0.02585 0.02417 13 H(1) 0.00000 -0.00227 -0.00081 -0.00076 14 H(1) 0.00020 0.89650 0.31989 0.29904 15 O(17) 0.20025 -121.38819 -43.31432 -40.49074 16 O(17) 0.10749 -65.16012 -23.25075 -21.73508 17 H(1) -0.00164 -7.31539 -2.61031 -2.44015 18 H(1) 0.00040 1.79572 0.64076 0.59899 19 O(17) 0.03132 -18.98707 -6.77506 -6.33340 20 O(17) 0.00471 -2.85719 -1.01952 -0.95306 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009656 -0.009462 0.019118 2 Atom -0.007663 -0.001315 0.008978 3 Atom -0.004768 -0.006744 0.011512 4 Atom -0.002109 -0.007738 0.009846 5 Atom 0.465396 -0.005697 -0.459699 6 Atom -0.001553 0.003794 -0.002242 7 Atom -0.008531 0.018202 -0.009672 8 Atom 0.030681 -0.010095 -0.020586 9 Atom 0.003666 -0.001479 -0.002187 10 Atom 0.000926 0.001845 -0.002771 11 Atom 0.007268 -0.004816 -0.002452 12 Atom 0.002612 -0.003402 0.000790 13 Atom 0.004038 -0.001877 -0.002160 14 Atom 0.011600 -0.004450 -0.007150 15 Atom -0.390337 -0.256077 0.646414 16 Atom 0.577588 -0.439126 -0.138463 17 Atom 0.004633 0.001505 -0.006138 18 Atom -0.005368 0.000523 0.004845 19 Atom -0.058860 0.129742 -0.070882 20 Atom -0.002568 0.009707 -0.007140 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008124 -0.010504 0.007658 2 Atom 0.001623 -0.001558 -0.011882 3 Atom 0.000930 0.007959 0.004731 4 Atom -0.003206 -0.005723 0.002475 5 Atom -0.673183 -0.141753 0.093201 6 Atom -0.002150 0.001594 -0.002165 7 Atom 0.009429 0.000420 -0.001013 8 Atom 0.021372 0.004953 0.001515 9 Atom 0.006681 0.003419 0.002209 10 Atom 0.003899 -0.001252 -0.003179 11 Atom 0.003094 -0.007041 -0.003409 12 Atom 0.000443 -0.004702 0.000041 13 Atom 0.000429 -0.001183 -0.000239 14 Atom -0.003853 -0.003927 -0.000070 15 Atom 0.202577 -0.382768 -0.015987 16 Atom -0.102509 0.568308 0.008530 17 Atom -0.021559 0.007465 0.024127 18 Atom 0.003456 -0.003618 -0.012583 19 Atom -0.000795 -0.002747 0.017287 20 Atom -0.000650 0.003093 -0.001279 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0178 -2.395 -0.855 -0.799 0.7503 0.6566 0.0772 1 C(13) Bbb -0.0075 -1.009 -0.360 -0.336 -0.5703 0.7019 -0.4267 Bcc 0.0254 3.403 1.214 1.135 -0.3344 0.2761 0.9011 Baa -0.0093 -4.958 -1.769 -1.654 -0.3279 0.8045 0.4953 2 H(1) Bbb -0.0077 -4.100 -1.463 -1.368 0.9405 0.2288 0.2511 Bcc 0.0170 9.057 3.232 3.021 -0.0887 -0.5481 0.8317 Baa -0.0088 -4.691 -1.674 -1.565 0.6538 0.6391 -0.4052 3 H(1) Bbb -0.0070 -3.714 -1.325 -1.239 -0.6645 0.7410 0.0965 Bcc 0.0158 8.405 2.999 2.804 0.3619 0.2061 0.9091 Baa -0.0092 -4.903 -1.750 -1.636 0.4173 0.9087 0.0073 4 H(1) Bbb -0.0036 -1.898 -0.677 -0.633 0.8227 -0.3812 0.4217 Bcc 0.0127 6.801 2.427 2.269 -0.3860 0.1700 0.9067 Baa -0.4878 -65.464 -23.359 -21.837 0.5202 0.6109 0.5968 5 C(13) Bbb -0.4754 -63.795 -22.764 -21.280 -0.2704 -0.5450 0.7936 Bcc 0.9633 129.259 46.123 43.116 0.8101 -0.5742 -0.1183 Baa -0.0036 -1.896 -0.676 -0.632 -0.5721 0.0733 0.8169 6 H(1) Bbb -0.0019 -0.998 -0.356 -0.333 0.7440 0.4655 0.4793 Bcc 0.0054 2.894 1.033 0.965 -0.3451 0.8820 -0.3209 Baa -0.0118 -1.579 -0.563 -0.527 0.8995 -0.2940 -0.3231 7 C(13) Bbb -0.0095 -1.269 -0.453 -0.423 0.3159 -0.0730 0.9460 Bcc 0.0212 2.847 1.016 0.950 0.3017 0.9530 -0.0272 Baa -0.0212 -2.842 -1.014 -0.948 -0.1826 0.2212 0.9580 8 C(13) Bbb -0.0191 -2.561 -0.914 -0.854 -0.3563 0.8932 -0.2741 Bcc 0.0403 5.403 1.928 1.802 0.9163 0.3914 0.0843 Baa -0.0061 -3.239 -1.156 -1.080 -0.5752 0.8169 0.0418 9 H(1) Bbb -0.0036 -1.911 -0.682 -0.637 -0.2433 -0.2196 0.9448 Bcc 0.0097 5.149 1.837 1.718 0.7810 0.5333 0.3251 Baa -0.0045 -2.410 -0.860 -0.804 -0.1885 0.5289 0.8275 10 H(1) Bbb -0.0019 -1.029 -0.367 -0.343 0.7827 -0.4280 0.4519 Bcc 0.0064 3.440 1.227 1.147 0.5932 0.7328 -0.3333 Baa -0.0076 -1.016 -0.363 -0.339 0.2041 0.6621 0.7211 11 C(13) Bbb -0.0045 -0.604 -0.216 -0.202 -0.4907 0.7066 -0.5099 Bcc 0.0121 1.621 0.578 0.541 0.8471 0.2498 -0.4691 Baa -0.0036 -1.922 -0.686 -0.641 -0.3512 0.8540 -0.3838 12 H(1) Bbb -0.0029 -1.546 -0.552 -0.516 0.5302 0.5193 0.6702 Bcc 0.0065 3.469 1.238 1.157 0.7717 0.0319 -0.6352 Baa -0.0024 -1.295 -0.462 -0.432 0.1534 0.2916 0.9441 13 H(1) Bbb -0.0019 -0.995 -0.355 -0.332 -0.1243 0.9536 -0.2743 Bcc 0.0043 2.289 0.817 0.764 0.9803 0.0753 -0.1826 Baa -0.0082 -4.357 -1.555 -1.453 0.2372 0.2637 0.9350 14 H(1) Bbb -0.0050 -2.683 -0.957 -0.895 0.1467 0.9417 -0.3028 Bcc 0.0132 7.040 2.512 2.348 0.9603 -0.2090 -0.1847 Baa -0.6153 44.525 15.888 14.852 0.8479 -0.4669 0.2513 15 O(17) Bbb -0.1632 11.809 4.214 3.939 0.4209 0.8809 0.2164 Bcc 0.7785 -56.334 -20.102 -18.791 -0.3224 -0.0777 0.9434 Baa -0.5054 36.569 13.049 12.198 0.3894 0.6821 -0.6189 16 O(17) Bbb -0.3914 28.319 10.105 9.446 -0.2876 0.7284 0.6218 Bcc 0.8967 -64.888 -23.154 -21.644 0.8750 -0.0641 0.4798 Baa -0.0367 -19.563 -6.980 -6.525 0.4484 0.6446 -0.6191 17 H(1) Bbb 0.0071 3.814 1.361 1.272 0.7194 0.1508 0.6781 Bcc 0.0295 15.748 5.619 5.253 -0.5305 0.7495 0.3961 Baa -0.0101 -5.393 -1.924 -1.799 -0.0822 0.7723 0.6299 18 H(1) Bbb -0.0065 -3.457 -1.233 -1.153 0.9716 -0.0786 0.2231 Bcc 0.0166 8.850 3.158 2.952 -0.2218 -0.6304 0.7439 Baa -0.0729 5.273 1.881 1.759 0.1872 -0.0828 0.9788 19 O(17) Bbb -0.0584 4.223 1.507 1.409 0.9823 0.0213 -0.1861 Bcc 0.1312 -9.495 -3.388 -3.167 -0.0054 0.9963 0.0853 Baa -0.0087 0.632 0.226 0.211 -0.4436 0.0464 0.8950 20 O(17) Bbb -0.0011 0.082 0.029 0.027 0.8932 0.1052 0.4373 Bcc 0.0099 -0.714 -0.255 -0.238 -0.0738 0.9934 -0.0881 --------------------------------------------------------------------------------- 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 --- -262.2192 -29.3628 -22.3752 -0.0011 -0.0009 -0.0005 Low frequencies --- 2.3181 44.6926 77.1385 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 165.2866300 99.9754516 32.6724421 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 -- -262.1553 42.4034 76.8223 Red. masses -- 11.3460 3.0063 1.1683 Frc consts -- 0.4594 0.0032 0.0041 IR Inten -- 121.2707 4.9101 1.2899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.13 0.05 0.19 -0.13 -0.06 0.00 -0.04 -0.01 2 1 -0.28 0.17 0.11 0.01 -0.15 -0.14 0.55 -0.07 0.00 3 1 -0.04 0.06 0.01 0.34 -0.36 -0.12 -0.28 0.44 0.04 4 1 -0.01 0.34 -0.08 0.35 0.02 0.10 -0.32 -0.54 -0.06 5 6 -0.07 -0.06 0.00 0.03 -0.02 -0.05 0.00 0.00 -0.01 6 1 0.07 -0.12 -0.08 -0.01 -0.02 -0.10 0.04 0.01 -0.06 7 6 0.02 0.03 0.02 0.00 0.00 -0.03 0.01 0.00 0.00 8 6 0.01 -0.03 0.01 -0.01 0.05 0.00 0.01 0.00 0.02 9 1 0.02 -0.02 0.01 -0.06 0.21 -0.01 0.00 -0.02 0.02 10 1 0.01 -0.04 0.00 -0.01 -0.01 -0.12 0.01 0.01 0.03 11 6 0.00 -0.04 0.01 0.04 0.00 0.21 0.01 0.01 0.00 12 1 -0.02 -0.04 0.01 0.05 -0.20 0.23 0.03 0.03 0.00 13 1 0.00 -0.04 0.00 0.04 0.07 0.19 0.01 0.01 0.02 14 1 0.01 -0.05 0.01 0.08 0.07 0.36 0.01 0.00 -0.02 15 8 0.59 0.00 -0.01 -0.04 0.03 -0.05 0.01 0.00 -0.02 16 8 -0.53 -0.01 -0.14 -0.14 0.08 0.10 -0.05 0.01 0.06 17 1 -0.07 0.11 -0.05 0.07 0.18 0.08 0.03 0.05 0.05 18 1 -0.03 0.01 0.03 0.02 0.00 -0.04 0.02 0.00 0.00 19 8 0.02 -0.04 0.06 -0.03 -0.01 -0.04 0.01 0.00 -0.01 20 8 0.03 0.01 0.02 -0.03 0.00 -0.09 0.01 0.02 -0.04 4 5 6 A A A Frequencies -- 86.9542 116.4985 170.2116 Red. masses -- 2.3424 4.4216 2.0171 Frc consts -- 0.0104 0.0354 0.0344 IR Inten -- 5.9279 2.0069 25.8545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.04 -0.12 0.15 -0.05 0.05 -0.03 -0.04 2 1 -0.24 -0.03 0.02 -0.10 0.18 0.08 0.04 -0.05 -0.11 3 1 0.07 -0.23 0.05 -0.19 0.25 0.00 0.09 -0.10 -0.06 4 1 0.08 0.14 0.04 -0.20 0.15 -0.22 0.09 -0.03 0.07 5 6 0.00 -0.04 0.03 0.03 -0.03 -0.06 -0.05 0.06 -0.03 6 1 0.11 -0.03 -0.19 -0.27 -0.18 0.27 -0.10 -0.08 -0.01 7 6 0.03 -0.05 0.04 0.06 -0.07 -0.09 -0.01 0.03 -0.04 8 6 0.01 -0.03 0.12 0.05 0.00 -0.01 -0.02 -0.03 0.08 9 1 -0.01 -0.25 0.15 -0.04 0.02 0.01 -0.11 -0.15 0.11 10 1 -0.02 0.10 0.32 0.02 0.03 0.02 0.06 0.01 0.21 11 6 0.08 0.13 -0.14 0.19 0.07 0.06 -0.01 -0.01 0.03 12 1 0.19 0.43 -0.20 0.33 0.08 0.03 0.32 0.29 -0.07 13 1 0.06 0.10 0.02 0.16 0.14 0.19 -0.03 -0.19 0.42 14 1 0.03 -0.02 -0.42 0.19 0.04 0.01 -0.31 -0.10 -0.29 15 8 -0.05 0.00 0.03 -0.10 0.03 -0.01 0.01 -0.01 -0.03 16 8 -0.07 0.04 0.07 -0.08 0.12 0.04 -0.02 -0.11 0.02 17 1 0.10 0.16 0.01 0.02 0.15 0.06 -0.25 -0.28 0.13 18 1 0.08 -0.06 0.03 0.11 -0.12 -0.10 0.04 0.00 -0.05 19 8 0.00 -0.04 -0.01 0.04 -0.06 -0.15 0.04 0.08 -0.12 20 8 0.02 0.00 -0.15 -0.01 -0.22 0.20 0.01 0.06 0.10 7 8 9 A A A Frequencies -- 177.0711 204.2818 222.2592 Red. masses -- 2.4548 2.5054 1.8929 Frc consts -- 0.0453 0.0616 0.0551 IR Inten -- 37.3119 43.8514 46.2669 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.05 -0.07 -0.01 -0.01 0.04 -0.08 0.07 2 1 0.28 0.00 0.03 -0.20 -0.01 -0.04 0.14 -0.10 0.01 3 1 0.12 0.10 -0.02 -0.09 -0.09 0.09 0.05 -0.04 0.02 4 1 0.11 -0.10 0.13 -0.08 0.06 -0.10 0.04 -0.16 0.17 5 6 0.00 0.05 0.04 0.08 0.01 0.00 -0.07 0.01 0.07 6 1 -0.18 0.12 0.21 -0.07 -0.54 -0.38 -0.04 -0.47 -0.34 7 6 0.02 0.03 0.02 0.03 0.04 0.02 -0.01 -0.04 0.03 8 6 0.01 -0.04 0.07 0.02 0.00 0.03 -0.01 -0.02 0.03 9 1 0.01 -0.13 0.08 0.05 -0.05 0.03 0.01 -0.03 0.03 10 1 0.09 -0.03 0.13 0.08 -0.02 0.04 -0.06 0.00 0.04 11 6 -0.10 -0.08 -0.02 -0.11 -0.07 -0.02 0.04 0.03 -0.02 12 1 -0.02 0.10 -0.06 -0.19 -0.04 -0.01 -0.20 -0.12 0.04 13 1 -0.10 -0.26 0.11 -0.09 -0.19 -0.09 0.05 0.22 -0.30 14 1 -0.30 -0.11 -0.18 -0.18 -0.05 -0.02 0.31 0.04 0.15 15 8 0.03 0.08 0.05 0.10 0.01 -0.10 0.00 0.03 0.06 16 8 0.02 0.08 -0.09 0.08 0.12 0.15 0.00 0.06 -0.12 17 1 0.35 0.38 -0.33 -0.12 -0.16 0.43 -0.33 -0.21 0.07 18 1 0.06 -0.02 0.01 0.06 0.00 0.02 0.02 -0.14 0.03 19 8 -0.05 0.02 -0.06 -0.05 0.03 -0.04 0.01 0.02 -0.11 20 8 -0.07 -0.16 -0.02 -0.05 -0.06 -0.01 0.00 0.02 0.04 10 11 12 A A A Frequencies -- 230.7182 259.6638 304.1357 Red. masses -- 1.7602 2.3056 3.3863 Frc consts -- 0.0552 0.0916 0.1845 IR Inten -- 20.5199 6.4609 4.8023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 0.00 0.08 0.12 -0.09 0.10 0.10 -0.02 2 1 -0.18 -0.11 -0.11 0.12 0.14 -0.02 0.15 0.16 0.20 3 1 -0.07 -0.20 0.10 0.09 0.17 -0.17 0.09 0.23 -0.13 4 1 -0.06 -0.06 0.02 0.09 0.13 -0.07 0.09 0.16 -0.10 5 6 -0.02 0.04 0.02 0.01 0.05 -0.09 0.05 -0.13 -0.04 6 1 -0.12 0.36 0.33 0.04 -0.16 -0.09 -0.04 0.35 0.18 7 6 0.02 0.02 0.01 0.05 0.06 0.00 -0.08 -0.09 -0.07 8 6 0.01 0.00 0.05 0.04 -0.03 0.15 -0.11 -0.10 0.12 9 1 0.02 -0.06 0.06 -0.01 -0.22 0.18 -0.24 -0.26 0.16 10 1 0.03 0.02 0.09 0.14 0.03 0.32 -0.07 -0.01 0.31 11 6 -0.02 0.01 -0.02 -0.03 -0.01 -0.01 -0.03 0.01 0.01 12 1 -0.33 -0.15 0.05 -0.38 -0.11 0.07 -0.17 -0.02 0.04 13 1 0.01 0.14 -0.37 0.01 0.08 -0.39 -0.03 0.18 -0.15 14 1 0.24 0.05 0.18 0.22 0.01 0.16 0.19 -0.03 0.06 15 8 0.03 0.01 -0.04 -0.08 0.02 -0.02 0.07 -0.11 -0.03 16 8 -0.01 -0.07 0.07 -0.06 -0.09 0.00 0.08 0.11 0.02 17 1 0.31 0.21 -0.15 -0.22 -0.18 0.03 0.18 0.10 0.10 18 1 0.07 -0.04 0.01 0.14 0.17 -0.03 -0.01 -0.11 -0.07 19 8 0.04 0.08 -0.11 0.00 0.00 0.08 -0.04 -0.06 -0.08 20 8 0.01 -0.01 0.02 0.01 -0.07 -0.02 -0.06 0.17 0.05 13 14 15 A A A Frequencies -- 381.2790 398.4549 449.1425 Red. masses -- 1.3088 2.8543 4.7735 Frc consts -- 0.1121 0.2670 0.5674 IR Inten -- 55.8583 19.8533 4.8475 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.03 0.00 -0.04 -0.09 -0.05 2 1 0.02 -0.02 -0.02 0.02 0.01 -0.06 -0.20 -0.10 -0.13 3 1 0.01 -0.02 0.01 0.04 -0.01 -0.04 -0.18 -0.13 0.26 4 1 0.01 -0.02 0.08 0.04 0.00 0.10 -0.18 -0.08 -0.38 5 6 -0.03 0.04 0.02 -0.08 0.09 0.01 0.28 -0.10 -0.05 6 1 -0.05 0.52 0.39 -0.07 -0.28 -0.24 -0.15 0.16 0.03 7 6 -0.01 0.01 0.00 -0.05 0.04 0.01 0.12 0.04 -0.02 8 6 0.01 -0.05 -0.01 0.02 -0.16 -0.05 0.18 0.03 0.03 9 1 0.02 -0.06 -0.01 0.02 -0.22 -0.05 0.19 -0.05 0.03 10 1 0.03 -0.04 0.01 0.08 -0.15 0.01 0.28 0.01 0.05 11 6 0.06 -0.03 -0.01 0.21 -0.11 -0.04 0.06 -0.08 -0.03 12 1 0.08 -0.04 -0.01 0.33 -0.17 -0.05 -0.02 -0.06 -0.01 13 1 0.05 0.04 0.00 0.17 0.14 0.04 0.08 -0.22 -0.09 14 1 0.11 -0.04 -0.01 0.39 -0.16 -0.03 -0.03 -0.05 -0.01 15 8 0.03 0.03 -0.01 0.03 0.03 -0.05 -0.04 0.03 0.20 16 8 0.01 0.05 0.01 0.04 -0.03 0.05 -0.07 -0.03 -0.08 17 1 -0.50 -0.39 0.32 0.36 0.26 -0.16 -0.23 -0.08 -0.10 18 1 -0.04 0.00 0.01 -0.10 0.10 0.01 0.17 0.02 -0.03 19 8 -0.03 0.00 0.01 -0.10 0.07 0.07 -0.13 0.02 -0.04 20 8 -0.03 -0.05 -0.07 -0.12 0.04 0.02 -0.19 0.15 0.04 16 17 18 A A A Frequencies -- 509.1768 583.5073 607.0531 Red. masses -- 3.1955 4.9161 6.5531 Frc consts -- 0.4881 0.9862 1.4228 IR Inten -- 4.3539 10.8556 19.6516 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.10 0.04 -0.02 0.06 0.03 0.02 0.17 2 1 0.13 0.14 0.40 -0.06 0.08 0.37 -0.07 0.01 0.11 3 1 0.11 0.21 -0.18 -0.06 0.12 0.12 -0.07 -0.03 0.41 4 1 0.12 0.16 0.14 -0.04 0.14 -0.30 -0.07 0.01 -0.03 5 6 -0.05 -0.10 0.06 0.24 -0.22 0.01 0.28 0.07 0.10 6 1 -0.08 0.10 0.05 -0.11 -0.04 0.03 0.12 -0.03 -0.06 7 6 0.07 -0.07 0.19 -0.12 0.12 0.12 -0.02 -0.11 -0.05 8 6 0.15 0.07 0.03 -0.15 -0.10 -0.04 -0.13 -0.06 -0.02 9 1 0.41 0.28 -0.05 -0.12 -0.13 -0.04 -0.28 -0.18 0.02 10 1 -0.01 -0.02 -0.24 -0.09 -0.09 0.01 -0.09 0.01 0.13 11 6 0.02 -0.02 -0.02 0.01 -0.02 0.00 -0.04 0.01 0.01 12 1 -0.04 0.06 -0.02 0.19 -0.06 -0.02 0.02 -0.03 0.01 13 1 0.05 -0.20 -0.06 -0.04 0.25 0.14 -0.07 0.14 0.06 14 1 -0.12 0.00 -0.06 0.18 -0.08 -0.01 0.04 0.00 0.03 15 8 -0.06 -0.03 -0.21 -0.06 -0.04 -0.04 -0.02 0.38 -0.20 16 8 -0.04 -0.04 -0.02 -0.05 -0.01 -0.06 -0.02 -0.16 0.01 17 1 -0.04 -0.05 0.00 -0.11 -0.06 -0.03 -0.21 -0.03 -0.28 18 1 0.18 -0.16 0.17 -0.32 0.18 0.16 -0.12 -0.26 -0.02 19 8 -0.04 0.03 -0.05 0.05 0.30 0.00 0.00 -0.20 -0.02 20 8 -0.08 0.06 0.02 0.08 -0.10 -0.04 0.00 0.05 0.03 19 20 21 A A A Frequencies -- 736.3789 837.4724 939.7447 Red. masses -- 2.1078 1.4265 2.1026 Frc consts -- 0.6734 0.5895 1.0940 IR Inten -- 0.5543 5.8925 16.1144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.19 0.00 0.00 0.10 -0.01 0.03 0.05 2 1 0.03 -0.01 0.21 0.00 -0.02 0.03 0.02 -0.03 -0.13 3 1 0.01 -0.03 0.16 -0.01 -0.05 0.17 0.02 -0.08 0.11 4 1 0.02 -0.02 0.25 -0.02 -0.05 0.12 -0.01 -0.08 0.16 5 6 -0.02 -0.03 0.01 0.02 0.00 -0.02 0.01 0.02 -0.03 6 1 0.01 -0.02 -0.02 0.00 -0.01 -0.01 -0.01 0.01 -0.01 7 6 0.01 0.08 -0.16 0.00 0.06 -0.11 0.19 -0.02 0.00 8 6 0.07 0.07 -0.06 0.00 -0.03 0.06 -0.03 -0.10 -0.05 9 1 -0.20 -0.41 0.06 -0.09 0.45 0.01 0.22 -0.18 -0.09 10 1 0.29 0.26 0.42 0.12 -0.28 -0.33 0.03 -0.15 -0.10 11 6 0.02 0.00 -0.01 0.00 -0.03 0.04 -0.15 0.07 0.01 12 1 0.02 -0.24 0.02 -0.17 0.42 0.01 0.24 -0.08 -0.04 13 1 0.04 -0.16 0.03 0.02 0.09 -0.20 -0.25 0.55 0.31 14 1 -0.16 0.17 0.20 0.19 -0.28 -0.31 0.14 0.05 0.11 15 8 -0.03 -0.08 -0.06 -0.02 -0.03 -0.02 -0.01 -0.05 -0.01 16 8 -0.02 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.01 17 1 0.04 0.00 0.03 0.02 0.00 0.01 0.02 -0.02 0.04 18 1 -0.09 0.15 -0.15 0.06 0.14 -0.13 0.37 0.02 -0.04 19 8 0.00 0.00 0.02 0.00 0.00 0.01 0.05 0.03 0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 -0.01 22 23 24 A A A Frequencies -- 965.3521 989.3433 1018.3891 Red. masses -- 3.4561 1.6103 1.5365 Frc consts -- 1.8976 0.9287 0.9389 IR Inten -- 30.0625 2.8239 2.8214 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.05 -0.13 -0.03 -0.13 0.06 -0.03 2 1 -0.04 0.00 0.02 0.04 0.06 0.62 0.31 -0.05 -0.29 3 1 -0.03 0.03 0.02 0.00 0.23 -0.48 0.21 -0.15 -0.45 4 1 -0.01 0.02 -0.12 0.12 0.26 -0.16 0.11 -0.11 0.66 5 6 -0.02 0.00 0.02 -0.06 -0.05 0.01 0.09 -0.07 0.02 6 1 -0.06 -0.02 -0.05 0.02 -0.01 -0.02 0.02 0.00 -0.02 7 6 0.09 -0.25 -0.12 0.02 0.05 -0.04 -0.03 0.03 0.02 8 6 -0.01 -0.04 -0.03 0.03 -0.01 -0.03 0.00 0.01 -0.01 9 1 -0.40 0.08 0.03 -0.02 -0.05 -0.01 -0.08 0.00 0.01 10 1 -0.23 0.06 0.02 0.28 -0.09 0.00 0.08 0.01 0.04 11 6 0.05 0.05 0.04 -0.05 0.02 0.03 0.01 -0.01 0.01 12 1 -0.34 0.18 0.09 0.01 0.12 0.00 -0.03 0.05 0.01 13 1 0.14 -0.41 -0.24 -0.07 0.20 0.02 0.01 -0.01 -0.04 14 1 -0.27 0.10 -0.04 0.10 -0.06 -0.05 0.02 -0.04 -0.04 15 8 0.02 0.03 0.00 0.02 0.08 0.03 0.00 0.02 0.01 16 8 0.00 0.00 0.00 0.03 -0.02 0.03 0.00 0.00 0.00 17 1 -0.04 -0.01 0.00 -0.04 0.00 -0.04 -0.02 0.01 -0.02 18 1 -0.19 -0.18 -0.05 -0.04 0.05 -0.03 -0.13 0.01 0.04 19 8 0.14 0.18 0.12 0.04 -0.02 0.00 0.06 -0.01 -0.01 20 8 -0.16 -0.02 -0.03 -0.04 0.00 0.00 -0.05 0.00 -0.01 25 26 27 A A A Frequencies -- 1023.7818 1059.1243 1103.2801 Red. masses -- 5.4963 2.1231 1.7927 Frc consts -- 3.3942 1.4032 1.2856 IR Inten -- 6.2977 3.5876 3.9746 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 0.00 0.03 0.04 -0.04 0.03 0.02 -0.05 2 1 -0.22 0.01 -0.13 -0.04 -0.01 -0.23 -0.05 0.00 -0.11 3 1 -0.13 0.00 0.48 -0.01 -0.04 0.11 -0.02 0.01 0.05 4 1 -0.13 -0.04 -0.40 -0.05 -0.06 -0.06 -0.03 -0.02 -0.11 5 6 -0.02 0.05 0.01 0.00 0.01 0.06 -0.02 0.02 0.08 6 1 0.16 -0.01 -0.09 -0.02 0.00 0.01 0.01 0.01 0.00 7 6 -0.21 0.17 0.11 -0.07 -0.04 0.02 0.07 -0.05 0.04 8 6 0.06 0.03 0.02 0.16 -0.11 -0.10 -0.03 0.17 -0.04 9 1 0.18 -0.01 0.01 0.06 -0.25 -0.06 -0.41 -0.03 0.06 10 1 0.14 -0.01 0.01 0.52 -0.18 0.01 0.36 0.16 0.19 11 6 0.01 0.00 0.00 -0.06 0.13 0.11 -0.03 -0.13 0.01 12 1 0.04 0.00 -0.01 -0.22 0.35 0.10 0.15 0.11 -0.06 13 1 0.00 0.02 0.02 -0.04 0.11 -0.06 -0.08 0.29 -0.04 14 1 0.03 0.00 0.01 -0.07 0.05 -0.03 0.35 -0.35 -0.20 15 8 -0.02 -0.06 -0.02 -0.01 -0.02 -0.02 -0.01 -0.03 -0.02 16 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 17 1 0.02 0.01 0.01 0.01 0.01 -0.01 0.01 0.00 0.02 18 1 -0.22 0.16 0.11 -0.46 -0.15 0.11 -0.18 -0.26 0.11 19 8 0.35 -0.15 -0.05 -0.06 0.01 -0.01 0.00 0.01 0.01 20 8 -0.27 -0.01 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1169.9418 1247.2522 1278.5256 Red. masses -- 2.7597 2.4599 1.7122 Frc consts -- 2.2255 2.2546 1.6490 IR Inten -- 8.9595 16.0198 3.0831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.04 -0.06 -0.05 -0.04 -0.05 0.04 2 1 0.01 0.02 0.12 0.08 0.01 0.18 0.08 0.01 0.23 3 1 -0.02 0.04 -0.03 -0.03 0.13 -0.23 -0.03 0.05 -0.03 4 1 0.04 0.05 -0.01 0.12 0.18 -0.02 0.10 0.11 0.12 5 6 0.02 0.07 0.00 0.13 0.20 0.13 0.08 0.13 -0.11 6 1 0.08 0.03 0.01 0.08 0.00 0.00 -0.02 0.00 0.00 7 6 0.17 0.15 0.15 0.01 0.04 -0.06 -0.06 -0.05 0.01 8 6 -0.12 -0.09 -0.15 0.00 -0.05 0.10 0.04 0.03 -0.04 9 1 -0.51 -0.13 -0.07 -0.08 0.26 0.07 0.43 -0.31 -0.07 10 1 -0.11 0.04 0.10 0.05 -0.19 -0.14 -0.45 0.30 0.13 11 6 0.08 0.03 0.08 0.00 0.03 -0.08 -0.02 -0.05 0.08 12 1 -0.35 0.25 0.12 0.07 -0.25 -0.05 -0.03 0.27 0.04 13 1 0.15 -0.27 -0.25 -0.02 -0.05 0.16 -0.01 0.11 -0.14 14 1 -0.23 0.01 -0.14 -0.07 0.19 0.16 0.11 -0.22 -0.15 15 8 -0.02 -0.06 0.00 -0.03 -0.11 -0.03 0.00 -0.03 0.01 16 8 -0.02 0.01 -0.01 -0.05 0.02 -0.05 -0.02 0.01 -0.02 17 1 0.06 -0.01 0.06 0.15 -0.02 0.12 0.12 -0.03 0.11 18 1 0.19 0.09 0.15 -0.30 -0.53 0.05 -0.06 -0.14 0.01 19 8 -0.02 -0.08 -0.05 0.00 -0.01 0.02 0.01 0.01 0.01 20 8 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1306.1931 1337.4371 1377.5137 Red. masses -- 1.7298 1.4642 1.3638 Frc consts -- 1.7388 1.5432 1.5247 IR Inten -- 3.4541 5.6466 3.2160 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 -0.01 0.00 0.03 0.00 0.01 -0.01 2 1 -0.05 -0.03 -0.20 0.03 0.03 0.14 -0.01 0.02 0.05 3 1 0.03 0.05 -0.14 -0.02 -0.05 0.11 0.00 -0.04 0.05 4 1 -0.05 0.00 -0.15 0.03 -0.01 0.12 -0.01 -0.05 0.04 5 6 0.01 -0.04 0.19 0.00 0.02 -0.15 0.00 -0.02 0.00 6 1 0.04 0.00 0.00 0.12 0.01 0.00 0.43 0.03 0.00 7 6 -0.05 0.06 -0.09 -0.08 -0.03 0.05 -0.06 0.05 0.00 8 6 -0.07 0.02 -0.03 -0.06 0.03 -0.01 0.13 -0.06 -0.03 9 1 0.45 -0.25 -0.10 -0.05 -0.06 -0.01 -0.46 0.20 0.05 10 1 0.00 0.04 0.04 0.57 -0.22 -0.07 -0.36 0.19 0.10 11 6 0.03 0.00 0.05 0.03 0.03 -0.01 -0.04 -0.02 -0.01 12 1 -0.08 0.09 0.05 -0.01 -0.10 0.01 0.07 0.10 -0.04 13 1 0.06 -0.07 -0.14 0.05 -0.14 -0.04 -0.07 0.15 0.04 14 1 -0.03 -0.09 -0.13 -0.05 0.04 -0.02 0.04 0.03 0.11 15 8 -0.01 -0.01 -0.03 0.01 0.01 0.02 0.01 -0.01 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 17 1 -0.07 0.02 -0.06 0.03 -0.01 0.04 -0.17 0.07 -0.18 18 1 0.61 -0.28 -0.20 0.40 -0.55 -0.01 0.34 -0.32 -0.06 19 8 0.01 0.02 0.03 0.01 0.03 0.02 -0.02 0.02 0.00 20 8 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 34 35 36 A A A Frequencies -- 1382.3913 1406.4038 1413.2008 Red. masses -- 1.2286 1.2288 1.2523 Frc consts -- 1.3833 1.4320 1.4735 IR Inten -- 6.9084 36.2579 29.6405 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.02 -0.02 0.09 -0.02 -0.02 0.04 2 1 -0.05 0.03 0.06 0.12 -0.13 -0.31 0.13 -0.07 -0.12 3 1 -0.01 -0.02 0.06 0.12 0.08 -0.30 0.02 0.05 -0.11 4 1 -0.01 -0.07 0.07 -0.06 0.20 -0.33 0.03 0.18 -0.13 5 6 -0.02 -0.02 -0.03 0.02 0.03 0.00 0.03 0.07 -0.01 6 1 0.68 0.04 -0.01 0.57 0.05 0.01 -0.25 -0.03 -0.01 7 6 0.07 0.03 -0.03 -0.03 -0.07 0.02 -0.02 -0.04 0.03 8 6 -0.06 0.02 0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 9 1 0.33 -0.10 -0.03 -0.07 0.01 0.01 -0.07 -0.02 0.01 10 1 -0.01 -0.03 -0.03 0.12 -0.03 0.00 0.10 -0.04 -0.02 11 6 0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 12 1 -0.05 -0.01 0.02 0.04 -0.05 0.00 0.03 -0.05 0.00 13 1 0.02 -0.04 -0.01 0.00 -0.04 -0.02 0.01 -0.05 -0.02 14 1 -0.02 -0.02 -0.04 0.04 -0.02 -0.03 0.03 -0.02 -0.03 15 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.06 -0.01 16 8 0.01 0.01 0.03 -0.01 0.00 -0.02 0.01 0.03 0.04 17 1 -0.26 0.12 -0.29 0.19 -0.08 0.21 -0.57 0.25 -0.60 18 1 -0.41 -0.13 0.07 0.13 0.36 -0.04 0.10 0.19 -0.01 19 8 -0.02 0.02 -0.03 -0.02 0.02 -0.03 0.01 -0.01 0.00 20 8 -0.02 -0.02 0.03 -0.02 -0.02 0.02 0.01 0.01 -0.01 37 38 39 A A A Frequencies -- 1418.1415 1427.6681 1471.9078 Red. masses -- 1.3605 1.2724 1.0634 Frc consts -- 1.6120 1.5280 1.3574 IR Inten -- 13.3413 3.9500 9.0168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.11 0.00 -0.01 -0.03 0.04 -0.04 0.03 2 1 0.07 -0.12 -0.33 -0.02 0.02 0.06 -0.50 -0.10 -0.34 3 1 0.23 -0.03 -0.31 -0.08 0.05 0.07 -0.24 0.64 -0.12 4 1 -0.19 0.05 -0.40 0.07 0.02 0.11 0.18 0.04 0.30 5 6 -0.03 -0.03 -0.07 0.02 0.02 0.02 0.01 -0.02 -0.03 6 1 -0.23 -0.02 0.00 0.09 0.01 0.00 -0.02 0.00 0.00 7 6 0.04 0.07 -0.01 -0.03 -0.05 0.00 0.00 0.01 0.00 8 6 -0.01 -0.02 0.01 -0.02 0.03 0.00 0.00 -0.01 0.00 9 1 0.07 0.07 -0.02 0.03 -0.05 0.00 -0.01 0.06 -0.01 10 1 -0.09 0.05 0.07 0.14 -0.05 -0.03 0.01 0.02 0.05 11 6 0.03 -0.04 -0.02 0.08 -0.10 -0.05 0.00 0.00 0.00 12 1 -0.15 0.15 -0.01 -0.36 0.38 -0.02 0.02 0.00 -0.01 13 1 -0.02 0.19 0.10 -0.05 0.48 0.22 0.00 -0.03 0.00 14 1 -0.15 0.09 0.11 -0.40 0.24 0.28 0.03 0.00 0.01 15 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 8 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 -0.03 0.01 -0.02 0.00 0.00 -0.01 18 1 -0.20 -0.48 0.07 0.11 0.21 -0.04 -0.01 -0.06 0.01 19 8 0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 20 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1486.4977 1501.8157 1504.7566 Red. masses -- 1.0860 1.0485 1.0370 Frc consts -- 1.4139 1.3933 1.3835 IR Inten -- 4.2062 1.7796 8.2810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 2 1 0.46 -0.11 -0.26 0.14 -0.02 -0.03 0.00 0.00 -0.01 3 1 -0.26 0.06 0.38 -0.09 0.00 0.15 0.00 0.01 0.00 4 1 0.32 0.53 0.00 0.10 0.15 0.02 0.00 0.00 0.00 5 6 -0.03 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.01 0.01 0.01 0.00 -0.04 -0.02 0.00 -0.01 0.02 9 1 -0.05 -0.17 0.04 0.16 0.45 -0.10 -0.01 0.06 0.01 10 1 -0.09 -0.06 -0.18 0.11 0.19 0.43 0.03 -0.03 0.01 11 6 0.00 0.00 0.00 0.02 0.02 0.01 0.00 -0.02 0.04 12 1 0.04 0.07 -0.02 -0.22 -0.36 0.10 0.51 -0.06 -0.06 13 1 0.01 -0.04 -0.02 -0.03 0.23 0.11 0.04 0.29 -0.63 14 1 0.04 0.02 0.06 -0.18 -0.14 -0.37 -0.48 0.11 -0.01 15 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.04 -0.02 0.04 0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.04 -0.11 0.01 0.00 0.00 -0.01 -0.04 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1513.0030 3014.8533 3052.5570 Red. masses -- 1.0818 1.0500 1.0360 Frc consts -- 1.4591 5.6228 5.6877 IR Inten -- 9.6985 13.7780 19.6591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.04 0.02 0.04 0.00 0.00 0.00 2 1 0.08 0.00 0.02 0.00 0.29 -0.08 0.00 0.00 0.00 3 1 -0.02 -0.04 0.07 -0.24 -0.11 -0.11 0.00 0.00 0.00 4 1 0.03 0.06 0.00 0.73 -0.43 -0.32 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.05 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.23 0.38 -0.12 0.00 0.00 0.01 0.00 0.00 -0.02 10 1 0.18 0.12 0.40 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.04 -0.02 12 1 0.21 0.41 -0.11 0.00 0.00 0.00 0.11 0.07 0.61 13 1 0.03 -0.28 -0.09 0.00 0.00 0.00 -0.49 -0.08 -0.07 14 1 0.24 0.15 0.41 0.00 0.00 0.00 0.16 0.49 -0.29 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3062.6111 3067.3091 3099.4152 Red. masses -- 1.0687 1.0761 1.0840 Frc consts -- 5.9061 5.9651 6.1352 IR Inten -- 9.1640 19.1867 8.8881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.05 0.03 2 1 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.63 -0.18 3 1 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.47 -0.26 -0.24 4 1 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.30 0.17 0.14 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.05 -0.01 0.00 -0.06 0.00 0.00 0.00 8 6 -0.02 -0.04 -0.03 -0.02 -0.04 0.00 0.00 0.01 -0.02 9 1 0.11 0.07 0.64 0.06 0.03 0.30 0.03 0.02 0.14 10 1 0.14 0.40 -0.24 0.15 0.44 -0.25 -0.06 -0.16 0.09 11 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 12 1 0.00 0.00 -0.04 0.00 0.00 0.01 -0.01 -0.01 -0.07 13 1 -0.06 -0.01 -0.01 -0.07 -0.01 -0.01 0.00 0.00 0.00 14 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.02 0.07 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.11 -0.03 -0.56 0.15 0.05 0.76 0.01 0.00 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3102.9728 3127.4322 3133.5494 Red. masses -- 1.1012 1.1033 1.1018 Frc consts -- 6.2468 6.3577 6.3744 IR Inten -- 6.1193 38.7241 27.1399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.20 0.06 0.00 -0.04 0.01 0.00 -0.02 0.01 3 1 0.11 0.06 0.06 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 4 1 0.08 -0.05 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 8 6 0.01 0.03 -0.07 0.00 0.02 -0.04 0.00 -0.01 0.00 9 1 0.11 0.07 0.56 0.06 0.04 0.34 0.01 0.01 0.05 10 1 -0.17 -0.48 0.26 -0.10 -0.28 0.15 0.02 0.07 -0.04 11 6 0.00 -0.02 0.04 0.00 0.03 -0.07 -0.08 -0.04 -0.02 12 1 -0.06 -0.04 -0.32 0.11 0.09 0.61 0.04 0.03 0.30 13 1 -0.02 -0.01 0.01 0.07 0.02 -0.01 0.84 0.12 0.11 14 1 0.10 0.29 -0.16 -0.16 -0.50 0.27 0.09 0.33 -0.20 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 0.17 0.02 0.00 0.07 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3144.9788 3732.5075 3824.1300 Red. masses -- 1.1028 1.0679 1.0682 Frc consts -- 6.4263 8.7656 9.2042 IR Inten -- 9.0457 55.5952 48.3091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.03 0.63 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.61 0.30 0.31 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.09 -0.62 0.78 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 -0.05 -0.04 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.32 0.77 0.55 0.00 0.01 0.01 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1030.607471372.210101705.64968 X 0.99852 -0.04936 -0.02278 Y 0.04778 0.99673 -0.06513 Z 0.02592 0.06394 0.99762 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08404 0.06312 0.05078 Rotational constants (GHZ): 1.75114 1.31521 1.05810 1 imaginary frequencies ignored. Zero-point vibrational energy 425257.3 (Joules/Mol) 101.63893 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.01 110.53 125.11 167.62 244.90 (Kelvin) 254.77 293.92 319.78 331.95 373.60 437.58 548.57 573.29 646.22 732.59 839.54 873.41 1059.48 1204.93 1352.08 1388.92 1423.44 1465.23 1472.99 1523.84 1587.37 1683.28 1794.52 1839.51 1879.32 1924.27 1981.93 1988.95 2023.50 2033.28 2040.39 2054.09 2117.74 2138.74 2160.78 2165.01 2176.87 4337.70 4391.94 4406.41 4413.17 4459.36 4464.48 4499.67 4508.47 4524.92 5370.24 5502.06 Zero-point correction= 0.161972 (Hartree/Particle) Thermal correction to Energy= 0.173585 Thermal correction to Enthalpy= 0.174529 Thermal correction to Gibbs Free Energy= 0.123797 Sum of electronic and zero-point Energies= -497.682181 Sum of electronic and thermal Energies= -497.670568 Sum of electronic and thermal Enthalpies= -497.669624 Sum of electronic and thermal Free Energies= -497.720356 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 108.926 39.812 106.774 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.268 Vibrational 107.149 33.850 35.514 Vibration 1 0.595 1.980 5.144 Vibration 2 0.599 1.965 3.970 Vibration 3 0.601 1.958 3.727 Vibration 4 0.608 1.936 3.158 Vibration 5 0.625 1.879 2.433 Vibration 6 0.628 1.871 2.359 Vibration 7 0.640 1.834 2.094 Vibration 8 0.648 1.807 1.941 Vibration 9 0.652 1.794 1.873 Vibration 10 0.668 1.746 1.664 Vibration 11 0.695 1.666 1.394 Vibration 12 0.751 1.510 1.034 Vibration 13 0.765 1.473 0.968 Vibration 14 0.808 1.363 0.798 Vibration 15 0.864 1.230 0.636 Vibration 16 0.940 1.067 0.479 Vibration 17 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.114094D-56 -56.942736 -131.115495 Total V=0 0.362267D+18 17.559028 40.431157 Vib (Bot) 0.166308D-70 -70.779087 -162.974871 Vib (Bot) 1 0.487847D+01 0.688284 1.584832 Vib (Bot) 2 0.268207D+01 0.428470 0.986589 Vib (Bot) 3 0.236576D+01 0.373970 0.861097 Vib (Bot) 4 0.175557D+01 0.244417 0.562792 Vib (Bot) 5 0.118389D+01 0.073312 0.168807 Vib (Bot) 6 0.113543D+01 0.055161 0.127013 Vib (Bot) 7 0.974467D+00 -0.011233 -0.025864 Vib (Bot) 8 0.889123D+00 -0.051038 -0.117520 Vib (Bot) 9 0.853407D+00 -0.068844 -0.158519 Vib (Bot) 10 0.748136D+00 -0.126019 -0.290170 Vib (Bot) 11 0.623839D+00 -0.204927 -0.471862 Vib (Bot) 12 0.473784D+00 -0.324420 -0.747004 Vib (Bot) 13 0.447824D+00 -0.348892 -0.803355 Vib (Bot) 14 0.382076D+00 -0.417850 -0.962136 Vib (Bot) 15 0.320144D+00 -0.494655 -1.138985 Vib (Bot) 16 0.260231D+00 -0.584641 -1.346187 Vib (Bot) 17 0.244189D+00 -0.612274 -1.409814 Vib (V=0) 0.528052D+04 3.722677 8.571781 Vib (V=0) 1 0.540403D+01 0.732718 1.687144 Vib (V=0) 2 0.322828D+01 0.508971 1.171949 Vib (V=0) 3 0.291802D+01 0.465088 1.070904 Vib (V=0) 4 0.232538D+01 0.366494 0.843884 Vib (V=0) 5 0.178515D+01 0.251674 0.579500 Vib (V=0) 6 0.174065D+01 0.240711 0.554257 Vib (V=0) 7 0.159526D+01 0.202830 0.467034 Vib (V=0) 8 0.152007D+01 0.181863 0.418755 Vib (V=0) 9 0.148909D+01 0.172921 0.398166 Vib (V=0) 10 0.139984D+01 0.146078 0.336356 Vib (V=0) 11 0.129948D+01 0.113771 0.261968 Vib (V=0) 12 0.118882D+01 0.075116 0.172960 Vib (V=0) 13 0.117123D+01 0.068641 0.158052 Vib (V=0) 14 0.112927D+01 0.052798 0.121572 Vib (V=0) 15 0.109371D+01 0.038902 0.089576 Vib (V=0) 16 0.106367D+01 0.026806 0.061722 Vib (V=0) 17 0.105644D+01 0.023846 0.054907 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.555966D+06 5.745048 13.228463 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001885 -0.000001118 -0.000000688 2 1 0.000000371 -0.000000110 0.000000648 3 1 0.000000912 0.000001415 0.000000300 4 1 0.000000296 0.000001165 -0.000000336 5 6 0.000014319 0.000015781 -0.000008203 6 1 -0.000004059 0.000000927 0.000001825 7 6 0.000000146 0.000009090 -0.000002246 8 6 -0.000001242 -0.000003467 0.000000082 9 1 -0.000000076 -0.000000089 -0.000000988 10 1 -0.000001009 0.000001019 0.000000993 11 6 -0.000002376 0.000000774 0.000000776 12 1 0.000000295 0.000000892 0.000000324 13 1 0.000000472 0.000001005 -0.000000510 14 1 0.000000000 0.000000122 -0.000000143 15 8 -0.006485401 0.004230218 0.005535977 16 8 0.006473161 -0.004243391 -0.005527540 17 1 0.000001474 -0.000004121 -0.000000068 18 1 0.000000017 -0.000000378 0.000000384 19 8 -0.000003381 -0.000010095 -0.000000134 20 8 0.000007965 0.000000362 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.006485401 RMS 0.001737167 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009513354 RMS 0.001019943 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 --- 0.00040 0.00155 0.00265 0.00360 0.00568 Eigenvalues --- 0.00715 0.00904 0.01341 0.03616 0.03896 Eigenvalues --- 0.04385 0.04545 0.04562 0.04841 0.05476 Eigenvalues --- 0.05599 0.06529 0.06912 0.07445 0.10716 Eigenvalues --- 0.12090 0.12303 0.13602 0.13955 0.14146 Eigenvalues --- 0.15813 0.16124 0.17357 0.18325 0.19100 Eigenvalues --- 0.21417 0.22227 0.22729 0.25901 0.27668 Eigenvalues --- 0.28649 0.31374 0.31607 0.32420 0.33045 Eigenvalues --- 0.33512 0.33888 0.34087 0.34203 0.34387 Eigenvalues --- 0.34646 0.34830 0.34880 0.35652 0.43085 Eigenvalues --- 0.50091 0.52436 0.550201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 79.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031753 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05807 0.00000 0.00000 0.00000 0.00000 2.05808 R2 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R3 2.07097 0.00000 0.00000 0.00000 0.00000 2.07096 R4 2.81189 0.00000 0.00000 0.00000 0.00000 2.81189 R5 2.82329 0.00000 0.00000 0.00000 0.00000 2.82329 R6 2.50471 -0.00002 0.00000 -0.00007 -0.00007 2.50464 R7 1.81947 0.00000 0.00000 -0.00001 -0.00001 1.81946 R8 2.88539 0.00000 0.00000 0.00001 0.00001 2.88540 R9 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R10 2.71761 0.00001 0.00000 0.00004 0.00004 2.71766 R11 2.06186 0.00000 0.00000 0.00000 0.00000 2.06185 R12 2.06137 0.00000 0.00000 0.00000 0.00000 2.06136 R13 2.87758 0.00000 0.00000 0.00001 0.00001 2.87758 R14 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R15 2.05782 0.00000 0.00000 0.00000 0.00000 2.05782 R16 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R17 2.82137 0.00951 0.00000 0.00000 0.00000 2.82137 R18 1.83103 0.00000 0.00000 0.00002 0.00002 1.83105 R19 2.69335 0.00000 0.00000 0.00003 0.00003 2.69337 A1 1.90359 0.00000 0.00000 -0.00001 -0.00001 1.90357 A2 1.88385 0.00000 0.00000 -0.00002 -0.00002 1.88382 A3 1.93049 0.00000 0.00000 0.00000 0.00000 1.93049 A4 1.87103 0.00000 0.00000 0.00002 0.00002 1.87105 A5 1.93905 0.00000 0.00000 0.00001 0.00001 1.93906 A6 1.93393 0.00000 0.00000 0.00000 0.00000 1.93393 A7 2.13873 0.00000 0.00000 0.00004 0.00004 2.13877 A8 2.03982 0.00000 0.00000 0.00000 0.00000 2.03982 A9 2.09295 -0.00001 0.00000 -0.00002 -0.00002 2.09293 A10 1.98725 0.00000 0.00000 0.00004 0.00004 1.98728 A11 1.89490 0.00000 0.00000 -0.00002 -0.00002 1.89488 A12 1.94254 0.00000 0.00000 0.00003 0.00003 1.94258 A13 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A14 1.81451 0.00000 0.00000 -0.00003 -0.00003 1.81448 A15 1.90853 0.00000 0.00000 -0.00002 -0.00002 1.90851 A16 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A17 1.88298 0.00000 0.00000 0.00000 0.00000 1.88298 A18 1.95536 0.00000 0.00000 0.00001 0.00001 1.95538 A19 1.86372 0.00000 0.00000 -0.00001 -0.00001 1.86372 A20 1.92720 0.00000 0.00000 0.00000 0.00000 1.92720 A21 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A22 1.94030 0.00000 0.00000 0.00000 0.00000 1.94030 A23 1.92891 0.00000 0.00000 0.00001 0.00001 1.92892 A24 1.94230 0.00000 0.00000 0.00000 0.00000 1.94230 A25 1.88523 0.00000 0.00000 0.00000 0.00000 1.88523 A26 1.87872 0.00000 0.00000 -0.00001 -0.00001 1.87871 A27 1.88617 0.00000 0.00000 0.00000 0.00000 1.88617 A28 1.97478 0.00000 0.00000 0.00005 0.00005 1.97484 A29 1.77308 0.00000 0.00000 0.00004 0.00004 1.77312 A30 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A31 1.77323 -0.00001 0.00000 -0.00004 -0.00004 1.77319 D1 -2.71877 0.00000 0.00000 0.00028 0.00028 -2.71849 D2 0.58679 0.00000 0.00000 0.00012 0.00012 0.58690 D3 -0.60206 0.00000 0.00000 0.00027 0.00027 -0.60179 D4 2.70350 0.00000 0.00000 0.00011 0.00011 2.70361 D5 1.47594 0.00000 0.00000 0.00031 0.00031 1.47625 D6 -1.50169 0.00000 0.00000 0.00014 0.00014 -1.50155 D7 1.14477 0.00000 0.00000 -0.00033 -0.00033 1.14444 D8 -3.00065 0.00000 0.00000 -0.00032 -0.00032 -3.00097 D9 -0.89914 0.00000 0.00000 -0.00033 -0.00033 -0.89947 D10 -2.16561 0.00000 0.00000 -0.00016 -0.00016 -2.16577 D11 -0.02785 0.00000 0.00000 -0.00015 -0.00015 -0.02800 D12 2.07367 0.00000 0.00000 -0.00016 -0.00016 2.07350 D13 2.13376 0.00000 0.00000 0.00013 0.00013 2.13389 D14 -0.84839 0.00000 0.00000 -0.00004 -0.00004 -0.84843 D15 -1.06568 0.00000 0.00000 -0.00024 -0.00024 -1.06592 D16 -3.08523 0.00000 0.00000 -0.00023 -0.00023 -3.08546 D17 1.07521 0.00000 0.00000 -0.00024 -0.00024 1.07497 D18 3.09043 0.00000 0.00000 -0.00024 -0.00024 3.09019 D19 1.07088 0.00000 0.00000 -0.00023 -0.00023 1.07065 D20 -1.05187 0.00000 0.00000 -0.00024 -0.00024 -1.05211 D21 1.05112 0.00000 0.00000 -0.00020 -0.00020 1.05092 D22 -0.96843 0.00000 0.00000 -0.00019 -0.00019 -0.96862 D23 -3.09118 0.00000 0.00000 -0.00020 -0.00020 -3.09138 D24 -1.03053 0.00000 0.00000 0.00002 0.00002 -1.03051 D25 3.10626 0.00000 0.00000 -0.00002 -0.00002 3.10624 D26 1.06294 0.00000 0.00000 0.00001 0.00001 1.06294 D27 1.01649 0.00000 0.00000 -0.00018 -0.00018 1.01631 D28 3.10981 0.00000 0.00000 -0.00018 -0.00018 3.10964 D29 -1.07756 0.00000 0.00000 -0.00017 -0.00017 -1.07773 D30 -3.13776 0.00000 0.00000 -0.00018 -0.00018 -3.13794 D31 -1.04444 0.00000 0.00000 -0.00017 -0.00017 -1.04461 D32 1.05138 0.00000 0.00000 -0.00017 -0.00017 1.05121 D33 -1.08166 0.00000 0.00000 -0.00019 -0.00019 -1.08185 D34 1.01167 0.00000 0.00000 -0.00018 -0.00018 1.01148 D35 3.10748 0.00000 0.00000 -0.00018 -0.00018 3.10730 D36 -0.62943 0.00000 0.00000 0.00068 0.00068 -0.62875 D37 -1.81895 0.00000 0.00000 -0.00025 -0.00025 -1.81920 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001173 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-3.428300D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.089 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0959 -DE/DX = 0.0 ! ! R4 R(1,5) 1.488 -DE/DX = 0.0 ! ! R5 R(5,7) 1.494 -DE/DX = 0.0 ! ! R6 R(5,15) 1.3254 -DE/DX = 0.0 ! ! R7 R(6,20) 0.9628 -DE/DX = 0.0 ! ! R8 R(7,8) 1.5269 -DE/DX = 0.0 ! ! R9 R(7,18) 1.093 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4381 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0911 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0908 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5227 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0905 -DE/DX = 0.0 ! ! R15 R(11,13) 1.089 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R17 R(15,16) 1.493 -DE/DX = 0.0095 ! ! R18 R(16,17) 0.9689 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4253 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0675 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.9364 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.6088 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.2024 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.0995 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.8061 -DE/DX = 0.0 ! ! A7 A(1,5,7) 122.5405 -DE/DX = 0.0 ! ! A8 A(1,5,15) 116.8732 -DE/DX = 0.0 ! ! A9 A(7,5,15) 119.9174 -DE/DX = 0.0 ! ! A10 A(5,7,8) 113.8609 -DE/DX = 0.0 ! ! A11 A(5,7,18) 108.5698 -DE/DX = 0.0 ! ! A12 A(5,7,19) 111.2996 -DE/DX = 0.0 ! ! A13 A(8,7,18) 109.6807 -DE/DX = 0.0 ! ! A14 A(8,7,19) 103.9639 -DE/DX = 0.0 ! ! A15 A(18,7,19) 109.3507 -DE/DX = 0.0 ! ! A16 A(7,8,9) 109.2191 -DE/DX = 0.0 ! ! A17 A(7,8,10) 107.8869 -DE/DX = 0.0 ! ! A18 A(7,8,11) 112.0341 -DE/DX = 0.0 ! ! A19 A(9,8,10) 106.7836 -DE/DX = 0.0 ! ! A20 A(9,8,11) 110.4206 -DE/DX = 0.0 ! ! A21 A(10,8,11) 110.3244 -DE/DX = 0.0 ! ! A22 A(8,11,12) 111.1709 -DE/DX = 0.0 ! ! A23 A(8,11,13) 110.5187 -DE/DX = 0.0 ! ! A24 A(8,11,14) 111.2855 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.0157 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.6425 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.0694 -DE/DX = 0.0 ! ! A28 A(5,15,16) 113.1468 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.59 -DE/DX = 0.0 ! ! A30 A(7,19,20) 108.9611 -DE/DX = 0.0 ! ! A31 A(6,20,19) 101.5985 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) -155.7741 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 33.6204 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) -34.4955 -DE/DX = 0.0 ! ! D4 D(3,1,5,15) 154.899 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) 84.5651 -DE/DX = 0.0 ! ! D6 D(4,1,5,15) -86.0404 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) 65.5905 -DE/DX = 0.0 ! ! D8 D(1,5,7,18) -171.9247 -DE/DX = 0.0 ! ! D9 D(1,5,7,19) -51.5167 -DE/DX = 0.0 ! ! D10 D(15,5,7,8) -124.0804 -DE/DX = 0.0 ! ! D11 D(15,5,7,18) -1.5956 -DE/DX = 0.0 ! ! D12 D(15,5,7,19) 118.8123 -DE/DX = 0.0 ! ! D13 D(1,5,15,16) 122.2556 -DE/DX = 0.0 ! ! D14 D(7,5,15,16) -48.6094 -DE/DX = 0.0 ! ! D15 D(5,7,8,9) -61.0588 -DE/DX = 0.0 ! ! D16 D(5,7,8,10) -176.7704 -DE/DX = 0.0 ! ! D17 D(5,7,8,11) 61.6048 -DE/DX = 0.0 ! ! D18 D(18,7,8,9) 177.0686 -DE/DX = 0.0 ! ! D19 D(18,7,8,10) 61.357 -DE/DX = 0.0 ! ! D20 D(18,7,8,11) -60.2678 -DE/DX = 0.0 ! ! D21 D(19,7,8,9) 60.2248 -DE/DX = 0.0 ! ! D22 D(19,7,8,10) -55.4868 -DE/DX = 0.0 ! ! D23 D(19,7,8,11) -177.1116 -DE/DX = 0.0 ! ! D24 D(5,7,19,20) -59.0447 -DE/DX = 0.0 ! ! D25 D(8,7,19,20) 177.9757 -DE/DX = 0.0 ! ! D26 D(18,7,19,20) 60.9018 -DE/DX = 0.0 ! ! D27 D(7,8,11,12) 58.2403 -DE/DX = 0.0 ! ! D28 D(7,8,11,13) 178.1791 -DE/DX = 0.0 ! ! D29 D(7,8,11,14) -61.7394 -DE/DX = 0.0 ! ! D30 D(9,8,11,12) -179.7805 -DE/DX = 0.0 ! ! D31 D(9,8,11,13) -59.8417 -DE/DX = 0.0 ! ! D32 D(9,8,11,14) 60.2398 -DE/DX = 0.0 ! ! D33 D(10,8,11,12) -61.9746 -DE/DX = 0.0 ! ! D34 D(10,8,11,13) 57.9642 -DE/DX = 0.0 ! ! D35 D(10,8,11,14) 178.0457 -DE/DX = 0.0 ! ! D36 D(5,15,16,17) -36.0635 -DE/DX = 0.0 ! ! 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THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 2 days 18 hours 38 minutes 28.6 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 02:30:22 2017.