Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8116252/Gau-20539.inp" -scrdir="/scratch/8116252/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 20544. 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 16-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=24-hp-rs-avtz-15-b59.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 1.49882 1.50777 1.11842 1 1.00356 2.48218 1.21036 1 1.21201 0.91082 1.99954 1 2.58304 1.65549 1.15308 6 1.10259 0.81937 -0.14947 1 0.41386 -1.66516 0.62495 6 -0.28432 0.88642 -0.71509 1 -0.30135 0.40375 -1.70009 6 -1.44135 0.3006 0.13773 1 -1.41526 0.72536 1.14938 6 -2.80047 0.5676 -0.50825 1 -2.85399 0.11932 -1.5072 1 -3.60135 0.14226 0.10386 1 -2.96886 1.64586 -0.60517 8 2.02827 0.05397 -0.73617 8 1.72747 -1.38342 -0.65365 1 1.57689 -1.61189 -1.58939 1 -0.52632 1.95021 -0.87337 8 -1.36578 -1.12299 0.25593 8 -0.33671 -1.45366 1.22563 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) 1.0969 estimate D2E/DX2 ! ! R2 R(1,3) 1.1023 estimate D2E/DX2 ! ! R3 R(1,4) 1.0948 estimate D2E/DX2 ! ! R4 R(1,5) 1.4961 estimate D2E/DX2 ! ! R5 R(5,7) 1.4993 estimate D2E/DX2 ! ! R6 R(5,15) 1.3368 estimate D2E/DX2 ! ! R7 R(6,20) 0.9843 estimate D2E/DX2 ! ! R8 R(7,8) 1.097 estimate D2E/DX2 ! ! R9 R(7,9) 1.5522 estimate D2E/DX2 ! ! R10 R(7,18) 1.1024 estimate D2E/DX2 ! ! R11 R(9,10) 1.0975 estimate D2E/DX2 ! ! R12 R(9,11) 1.5283 estimate D2E/DX2 ! ! R13 R(9,19) 1.4305 estimate D2E/DX2 ! ! R14 R(11,12) 1.0962 estimate D2E/DX2 ! ! R15 R(11,13) 1.0941 estimate D2E/DX2 ! ! R16 R(11,14) 1.0956 estimate D2E/DX2 ! ! R17 R(15,16) 1.4708 Frozen ! ! R18 R(16,17) 0.9749 estimate D2E/DX2 ! ! R19 R(19,20) 1.4521 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.254 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.9436 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.1121 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.7855 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.0588 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.5596 estimate D2E/DX2 ! ! A7 A(1,5,7) 122.9628 estimate D2E/DX2 ! ! A8 A(1,5,15) 116.8719 estimate D2E/DX2 ! ! A9 A(7,5,15) 120.0399 estimate D2E/DX2 ! ! A10 A(5,7,8) 109.4759 estimate D2E/DX2 ! ! A11 A(5,7,9) 117.7356 estimate D2E/DX2 ! ! A12 A(5,7,18) 107.4813 estimate D2E/DX2 ! ! A13 A(8,7,9) 108.4028 estimate D2E/DX2 ! ! A14 A(8,7,18) 106.992 estimate D2E/DX2 ! ! A15 A(9,7,18) 106.2277 estimate D2E/DX2 ! ! A16 A(7,9,10) 110.0391 estimate D2E/DX2 ! ! A17 A(7,9,11) 111.3911 estimate D2E/DX2 ! ! A18 A(7,9,19) 112.4343 estimate D2E/DX2 ! ! A19 A(10,9,11) 110.068 estimate D2E/DX2 ! ! A20 A(10,9,19) 107.9228 estimate D2E/DX2 ! ! A21 A(11,9,19) 104.8187 estimate D2E/DX2 ! ! A22 A(9,11,12) 110.925 estimate D2E/DX2 ! ! A23 A(9,11,13) 110.2781 estimate D2E/DX2 ! ! A24 A(9,11,14) 110.2428 estimate D2E/DX2 ! ! A25 A(12,11,13) 108.3673 estimate D2E/DX2 ! ! A26 A(12,11,14) 108.3205 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.6382 estimate D2E/DX2 ! ! A28 A(5,15,16) 113.1604 estimate D2E/DX2 ! ! A29 A(15,16,17) 101.9323 estimate D2E/DX2 ! ! A30 A(9,19,20) 108.6163 estimate D2E/DX2 ! ! A31 A(6,20,19) 100.4735 estimate D2E/DX2 ! ! D1 D(2,1,5,7) -37.406 estimate D2E/DX2 ! ! D2 D(2,1,5,15) 146.6694 estimate D2E/DX2 ! ! D3 D(3,1,5,7) 81.8934 estimate D2E/DX2 ! ! D4 D(3,1,5,15) -94.0312 estimate D2E/DX2 ! ! D5 D(4,1,5,7) -158.5028 estimate D2E/DX2 ! ! D6 D(4,1,5,15) 25.5725 estimate D2E/DX2 ! ! D7 D(1,5,7,8) 173.5714 estimate D2E/DX2 ! ! D8 D(1,5,7,9) -62.0769 estimate D2E/DX2 ! ! D9 D(1,5,7,18) 57.6995 estimate D2E/DX2 ! ! D10 D(15,5,7,8) -10.6282 estimate D2E/DX2 ! ! D11 D(15,5,7,9) 113.7235 estimate D2E/DX2 ! ! D12 D(15,5,7,18) -126.5001 estimate D2E/DX2 ! ! D13 D(1,5,15,16) 109.8512 estimate D2E/DX2 ! ! D14 D(7,5,15,16) -66.1991 estimate D2E/DX2 ! ! D15 D(5,7,9,10) 52.004 estimate D2E/DX2 ! ! D16 D(5,7,9,11) 174.3578 estimate D2E/DX2 ! ! D17 D(5,7,9,19) -68.3259 estimate D2E/DX2 ! ! D18 D(8,7,9,10) 176.8891 estimate D2E/DX2 ! ! D19 D(8,7,9,11) -60.7571 estimate D2E/DX2 ! ! D20 D(8,7,9,19) 56.5592 estimate D2E/DX2 ! ! D21 D(18,7,9,10) -68.4275 estimate D2E/DX2 ! ! D22 D(18,7,9,11) 53.9263 estimate D2E/DX2 ! ! D23 D(18,7,9,19) 171.2426 estimate D2E/DX2 ! ! D24 D(7,9,11,12) 59.5916 estimate D2E/DX2 ! ! D25 D(7,9,11,13) 179.6526 estimate D2E/DX2 ! ! D26 D(7,9,11,14) -60.3877 estimate D2E/DX2 ! ! D27 D(10,9,11,12) -178.0712 estimate D2E/DX2 ! ! D28 D(10,9,11,13) -58.0103 estimate D2E/DX2 ! ! D29 D(10,9,11,14) 61.9495 estimate D2E/DX2 ! ! D30 D(19,9,11,12) -62.2512 estimate D2E/DX2 ! ! D31 D(19,9,11,13) 57.8098 estimate D2E/DX2 ! ! D32 D(19,9,11,14) 177.7695 estimate D2E/DX2 ! ! D33 D(7,9,19,20) 76.9871 estimate D2E/DX2 ! ! D34 D(10,9,19,20) -44.5574 estimate D2E/DX2 ! ! D35 D(11,9,19,20) -161.8549 estimate D2E/DX2 ! ! D36 D(5,15,16,17) 114.0895 estimate D2E/DX2 ! ! D37 D(9,19,20,6) -98.9929 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 1.498817 1.507772 1.118423 2 1 0 1.003561 2.482180 1.210363 3 1 0 1.212013 0.910824 1.999537 4 1 0 2.583044 1.655485 1.153077 5 6 0 1.102590 0.819365 -0.149471 6 1 0 0.413855 -1.665160 0.624948 7 6 0 -0.284318 0.886422 -0.715085 8 1 0 -0.301354 0.403752 -1.700088 9 6 0 -1.441347 0.300602 0.137732 10 1 0 -1.415255 0.725364 1.149384 11 6 0 -2.800465 0.567600 -0.508253 12 1 0 -2.853988 0.119324 -1.507196 13 1 0 -3.601346 0.142257 0.103855 14 1 0 -2.968857 1.645856 -0.605173 15 8 0 2.028274 0.053971 -0.736169 16 8 0 1.727470 -1.383420 -0.653650 17 1 0 1.576890 -1.611891 -1.589388 18 1 0 -0.526322 1.950214 -0.873372 19 8 0 -1.365777 -1.122993 0.255932 20 8 0 -0.336705 -1.453655 1.225634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096906 0.000000 3 H 1.102255 1.770708 0.000000 4 H 1.094791 1.783668 1.775033 0.000000 5 C 1.496147 2.150328 2.153735 2.141838 0.000000 6 H 3.389418 4.229763 3.026920 4.001373 2.692015 7 C 2.631995 2.812903 3.099802 3.507599 1.499310 8 H 3.521857 3.807019 4.029222 4.245838 2.132652 9 C 3.326196 3.447810 3.298334 4.366046 2.612129 10 H 3.017439 2.990116 2.767615 4.105062 2.834679 11 C 4.691889 4.592371 4.744132 5.738090 3.927588 12 H 5.269590 5.277206 5.427339 6.244851 4.241224 13 H 5.376397 5.282496 5.229984 6.452705 4.759166 14 H 4.790612 4.446989 4.980408 5.823671 4.179406 15 O 2.415238 3.276465 2.980699 2.538083 1.336762 16 O 3.398752 4.352178 3.545230 3.637473 2.344554 17 H 4.131662 4.992868 4.402001 4.382831 2.865192 18 H 2.874750 2.639220 3.515074 3.723106 2.110973 19 O 3.983806 4.418368 3.717737 4.911008 3.167008 20 O 3.485783 4.157805 2.930566 4.265788 3.021441 6 7 8 9 10 6 H 0.000000 7 C 2.965418 0.000000 8 H 3.193386 1.097038 0.000000 9 C 2.746520 1.552159 2.165134 0.000000 10 H 3.055369 2.186596 3.076313 1.097517 0.000000 11 C 4.074459 2.544685 2.773603 1.528328 2.165977 12 H 4.290597 2.796262 2.575664 2.175823 3.081340 13 H 4.433975 3.496730 3.769952 2.166060 2.492416 14 H 4.890681 2.792055 3.139623 2.166772 2.517827 15 O 2.722940 2.457946 2.545320 3.586475 3.982960 16 O 1.854663 3.033686 2.899162 3.674727 4.192210 17 H 2.501754 3.235749 2.757331 3.968668 4.681513 18 H 4.024901 1.102395 1.767941 2.140285 2.526262 19 O 1.896631 2.479955 2.699993 1.430491 2.053565 20 O 0.984326 3.040575 3.465698 2.341193 2.432531 11 12 13 14 15 11 C 0.000000 12 H 1.096222 0.000000 13 H 1.094076 1.776107 0.000000 14 H 1.095621 1.776834 1.778644 0.000000 15 O 4.861325 4.943201 5.692632 5.246196 0.000000 16 O 4.932526 4.896584 5.594442 5.588770 1.470845 17 H 5.008021 4.757787 5.723481 5.678504 1.925312 18 H 2.686384 3.028518 3.698575 2.475993 3.184419 19 O 2.345296 2.620447 2.573277 3.313290 3.726807 20 O 3.627940 4.034766 3.803052 4.459490 3.422679 16 17 18 19 20 16 O 0.000000 17 H 0.974925 0.000000 18 H 4.030009 4.198187 0.000000 19 O 3.234708 3.507637 3.380032 0.000000 20 O 2.792393 3.407526 4.003512 1.452119 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498817 -1.507772 1.118423 2 1 0 -1.003561 -2.482180 1.210363 3 1 0 -1.212013 -0.910824 1.999537 4 1 0 -2.583044 -1.655485 1.153077 5 6 0 -1.102590 -0.819365 -0.149471 6 1 0 -0.413855 1.665160 0.624948 7 6 0 0.284318 -0.886422 -0.715085 8 1 0 0.301354 -0.403752 -1.700088 9 6 0 1.441347 -0.300602 0.137732 10 1 0 1.415255 -0.725364 1.149384 11 6 0 2.800465 -0.567600 -0.508253 12 1 0 2.853988 -0.119324 -1.507196 13 1 0 3.601346 -0.142257 0.103855 14 1 0 2.968857 -1.645856 -0.605173 15 8 0 -2.028274 -0.053971 -0.736169 16 8 0 -1.727470 1.383420 -0.653650 17 1 0 -1.576890 1.611891 -1.589388 18 1 0 0.526322 -1.950214 -0.873372 19 8 0 1.365777 1.122993 0.255932 20 8 0 0.336705 1.453655 1.225634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1152681 1.1658443 0.9943384 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 506.5383150490 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 = 506.5260802650 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.85D-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) = -497.850667436 A.U. after 17 cycles NFock= 17 Conv=0.61D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7640 S= 0.5070 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7640, 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 -- -19.33193 -19.32012 -19.30584 -19.29172 -10.36360 Alpha occ. eigenvalues -- -10.35251 -10.30533 -10.29305 -10.28843 -1.24416 Alpha occ. eigenvalues -- -1.21006 -1.06158 -1.00846 -0.89457 -0.84694 Alpha occ. eigenvalues -- -0.80595 -0.71006 -0.67756 -0.63563 -0.62450 Alpha occ. eigenvalues -- -0.58982 -0.57037 -0.55196 -0.54409 -0.52477 Alpha occ. eigenvalues -- -0.50652 -0.49846 -0.48529 -0.47664 -0.46796 Alpha occ. eigenvalues -- -0.45486 -0.43749 -0.42108 -0.38412 -0.37584 Alpha occ. eigenvalues -- -0.35719 -0.27374 Alpha virt. eigenvalues -- 0.02669 0.03201 0.03583 0.04133 0.05053 Alpha virt. eigenvalues -- 0.05735 0.05950 0.06029 0.06318 0.07592 Alpha virt. eigenvalues -- 0.08003 0.08427 0.09227 0.10304 0.10851 Alpha virt. eigenvalues -- 0.11102 0.11638 0.11797 0.12359 0.12643 Alpha virt. eigenvalues -- 0.13076 0.13320 0.13792 0.14245 0.14737 Alpha virt. eigenvalues -- 0.15263 0.15445 0.15647 0.16510 0.17651 Alpha virt. eigenvalues -- 0.18286 0.18838 0.19690 0.20264 0.20603 Alpha virt. eigenvalues -- 0.21144 0.21512 0.21749 0.22355 0.23174 Alpha virt. eigenvalues -- 0.23358 0.23616 0.24545 0.25455 0.25594 Alpha virt. eigenvalues -- 0.26269 0.26580 0.26901 0.27222 0.27883 Alpha virt. eigenvalues -- 0.28282 0.28643 0.29302 0.29703 0.30193 Alpha virt. eigenvalues -- 0.30844 0.31526 0.31800 0.32414 0.32846 Alpha virt. eigenvalues -- 0.33317 0.33539 0.34251 0.34581 0.35596 Alpha virt. eigenvalues -- 0.36095 0.36794 0.37369 0.37778 0.38137 Alpha virt. eigenvalues -- 0.38610 0.39025 0.39469 0.39948 0.40433 Alpha virt. eigenvalues -- 0.40895 0.41342 0.41860 0.41932 0.42251 Alpha virt. eigenvalues -- 0.42700 0.43052 0.43343 0.43787 0.44545 Alpha virt. eigenvalues -- 0.44799 0.44912 0.46132 0.46818 0.47178 Alpha virt. eigenvalues -- 0.47659 0.48005 0.48298 0.49004 0.49775 Alpha virt. eigenvalues -- 0.50527 0.50749 0.51027 0.51581 0.52235 Alpha virt. eigenvalues -- 0.52746 0.53270 0.53907 0.54016 0.54536 Alpha virt. eigenvalues -- 0.55101 0.55872 0.55972 0.56049 0.57479 Alpha virt. eigenvalues -- 0.58372 0.59177 0.59651 0.60285 0.60899 Alpha virt. eigenvalues -- 0.61786 0.61972 0.63574 0.64330 0.64591 Alpha virt. eigenvalues -- 0.65202 0.66773 0.66865 0.67157 0.68605 Alpha virt. eigenvalues -- 0.69211 0.70021 0.71035 0.71680 0.72927 Alpha virt. eigenvalues -- 0.73298 0.73637 0.74607 0.75172 0.76087 Alpha virt. eigenvalues -- 0.76675 0.77574 0.78123 0.78375 0.79523 Alpha virt. eigenvalues -- 0.80511 0.81024 0.81615 0.82718 0.82765 Alpha virt. eigenvalues -- 0.83370 0.84333 0.84421 0.85069 0.85559 Alpha virt. eigenvalues -- 0.87217 0.87470 0.88121 0.89266 0.89645 Alpha virt. eigenvalues -- 0.89953 0.90309 0.91106 0.91588 0.92317 Alpha virt. eigenvalues -- 0.92500 0.93337 0.93844 0.93961 0.95045 Alpha virt. eigenvalues -- 0.95676 0.96075 0.96484 0.97519 0.98000 Alpha virt. eigenvalues -- 0.99016 0.99705 0.99931 1.01144 1.01443 Alpha virt. eigenvalues -- 1.01864 1.02099 1.03260 1.04010 1.04451 Alpha virt. eigenvalues -- 1.05350 1.06206 1.06461 1.06584 1.07805 Alpha virt. eigenvalues -- 1.08441 1.08992 1.09997 1.10534 1.10814 Alpha virt. eigenvalues -- 1.11517 1.12270 1.12947 1.13959 1.14628 Alpha virt. eigenvalues -- 1.15354 1.16171 1.16530 1.17234 1.17775 Alpha virt. eigenvalues -- 1.18299 1.19232 1.19965 1.20250 1.20821 Alpha virt. eigenvalues -- 1.22544 1.23063 1.23464 1.23903 1.25098 Alpha virt. eigenvalues -- 1.25541 1.26127 1.26910 1.27286 1.28924 Alpha virt. eigenvalues -- 1.28961 1.30374 1.30874 1.31395 1.32740 Alpha virt. eigenvalues -- 1.33201 1.34296 1.35953 1.36437 1.38202 Alpha virt. eigenvalues -- 1.38524 1.39075 1.39979 1.40157 1.40991 Alpha virt. eigenvalues -- 1.41603 1.42415 1.43211 1.44278 1.45358 Alpha virt. eigenvalues -- 1.46008 1.46548 1.47332 1.48839 1.49115 Alpha virt. eigenvalues -- 1.49659 1.50031 1.51872 1.52407 1.53213 Alpha virt. eigenvalues -- 1.53634 1.54279 1.54932 1.55479 1.55824 Alpha virt. eigenvalues -- 1.56643 1.56893 1.57805 1.58854 1.59743 Alpha virt. eigenvalues -- 1.60315 1.61393 1.61809 1.62419 1.63064 Alpha virt. eigenvalues -- 1.63206 1.65309 1.65672 1.66213 1.67384 Alpha virt. eigenvalues -- 1.67571 1.68233 1.69231 1.70034 1.70751 Alpha virt. eigenvalues -- 1.72141 1.72528 1.73873 1.74285 1.74681 Alpha virt. eigenvalues -- 1.75585 1.75714 1.76780 1.78423 1.79232 Alpha virt. eigenvalues -- 1.79967 1.80977 1.82239 1.82745 1.83652 Alpha virt. eigenvalues -- 1.84277 1.85298 1.86554 1.87224 1.87879 Alpha virt. eigenvalues -- 1.88798 1.89400 1.90867 1.91260 1.92814 Alpha virt. eigenvalues -- 1.93695 1.95748 1.96922 1.96958 1.98325 Alpha virt. eigenvalues -- 1.99577 2.00024 2.01040 2.04408 2.05600 Alpha virt. eigenvalues -- 2.06610 2.07280 2.08049 2.09128 2.09830 Alpha virt. eigenvalues -- 2.10572 2.11000 2.12171 2.12536 2.13302 Alpha virt. eigenvalues -- 2.13708 2.15605 2.16787 2.17779 2.18094 Alpha virt. eigenvalues -- 2.19775 2.20440 2.22452 2.23338 2.24798 Alpha virt. eigenvalues -- 2.27264 2.27977 2.28717 2.28818 2.31519 Alpha virt. eigenvalues -- 2.32041 2.34172 2.35868 2.36636 2.37654 Alpha virt. eigenvalues -- 2.38741 2.40410 2.41922 2.42926 2.44218 Alpha virt. eigenvalues -- 2.45708 2.46416 2.48062 2.50041 2.52045 Alpha virt. eigenvalues -- 2.54008 2.54956 2.56537 2.57131 2.59362 Alpha virt. eigenvalues -- 2.59585 2.62364 2.62838 2.65436 2.66856 Alpha virt. eigenvalues -- 2.67135 2.69912 2.70452 2.71693 2.75659 Alpha virt. eigenvalues -- 2.76993 2.79721 2.80621 2.82680 2.83452 Alpha virt. eigenvalues -- 2.84675 2.85880 2.86451 2.88854 2.90739 Alpha virt. eigenvalues -- 2.91802 2.94396 2.98212 2.99394 2.99637 Alpha virt. eigenvalues -- 3.01829 3.03044 3.06460 3.07032 3.10242 Alpha virt. eigenvalues -- 3.11568 3.14397 3.15136 3.18222 3.20038 Alpha virt. eigenvalues -- 3.20156 3.21032 3.24720 3.26116 3.27557 Alpha virt. eigenvalues -- 3.28491 3.29265 3.29846 3.32446 3.33285 Alpha virt. eigenvalues -- 3.35237 3.35778 3.37954 3.38360 3.38963 Alpha virt. eigenvalues -- 3.41221 3.43565 3.44640 3.45800 3.46351 Alpha virt. eigenvalues -- 3.48039 3.48848 3.49399 3.51491 3.52594 Alpha virt. eigenvalues -- 3.53525 3.55336 3.56235 3.57569 3.59143 Alpha virt. eigenvalues -- 3.59886 3.60849 3.62541 3.63976 3.65217 Alpha virt. eigenvalues -- 3.66984 3.67127 3.68850 3.70906 3.71580 Alpha virt. eigenvalues -- 3.73492 3.74185 3.75044 3.76998 3.77959 Alpha virt. eigenvalues -- 3.79076 3.81364 3.82126 3.82641 3.84598 Alpha virt. eigenvalues -- 3.86613 3.87788 3.88344 3.88931 3.91027 Alpha virt. eigenvalues -- 3.91785 3.94955 3.95140 3.97033 3.98027 Alpha virt. eigenvalues -- 3.99409 4.01823 4.02392 4.02897 4.04859 Alpha virt. eigenvalues -- 4.05715 4.07053 4.07946 4.09779 4.10999 Alpha virt. eigenvalues -- 4.12376 4.13435 4.15176 4.16231 4.17308 Alpha virt. eigenvalues -- 4.19604 4.19833 4.21465 4.23239 4.24296 Alpha virt. eigenvalues -- 4.26695 4.29030 4.31158 4.31534 4.32836 Alpha virt. eigenvalues -- 4.33393 4.34061 4.35665 4.37909 4.38429 Alpha virt. eigenvalues -- 4.40476 4.42080 4.42494 4.43341 4.44947 Alpha virt. eigenvalues -- 4.46282 4.47838 4.48903 4.50083 4.52592 Alpha virt. eigenvalues -- 4.53476 4.54612 4.56147 4.57010 4.59862 Alpha virt. eigenvalues -- 4.60733 4.61958 4.63556 4.64699 4.65421 Alpha virt. eigenvalues -- 4.66452 4.67833 4.69658 4.71109 4.71190 Alpha virt. eigenvalues -- 4.74945 4.80497 4.80776 4.81820 4.84072 Alpha virt. eigenvalues -- 4.85629 4.87328 4.89835 4.90345 4.93363 Alpha virt. eigenvalues -- 4.94040 4.95348 4.96675 4.99162 5.00171 Alpha virt. eigenvalues -- 5.00985 5.02665 5.03050 5.07551 5.08581 Alpha virt. eigenvalues -- 5.11088 5.11602 5.12871 5.13397 5.14569 Alpha virt. eigenvalues -- 5.17297 5.17705 5.19751 5.21829 5.22304 Alpha virt. eigenvalues -- 5.23938 5.25125 5.26419 5.29669 5.29962 Alpha virt. eigenvalues -- 5.30483 5.34607 5.35665 5.37628 5.40517 Alpha virt. eigenvalues -- 5.41278 5.43190 5.45603 5.47672 5.51301 Alpha virt. eigenvalues -- 5.53497 5.55660 5.59099 5.62140 5.64293 Alpha virt. eigenvalues -- 5.65913 5.71504 5.77904 5.82271 5.84580 Alpha virt. eigenvalues -- 5.88080 5.88196 5.89554 5.92079 5.93177 Alpha virt. eigenvalues -- 5.95040 5.97026 6.05085 6.06755 6.17219 Alpha virt. eigenvalues -- 6.20379 6.27261 6.30085 6.32732 6.34769 Alpha virt. eigenvalues -- 6.38314 6.42293 6.47342 6.49029 6.50789 Alpha virt. eigenvalues -- 6.52744 6.54930 6.58086 6.58398 6.62899 Alpha virt. eigenvalues -- 6.63720 6.64526 6.66752 6.70356 6.72544 Alpha virt. eigenvalues -- 6.74755 6.78431 6.81360 6.83243 6.85445 Alpha virt. eigenvalues -- 6.86996 6.88267 6.93801 6.94956 6.96685 Alpha virt. eigenvalues -- 6.99436 7.02036 7.04340 7.05791 7.07070 Alpha virt. eigenvalues -- 7.07210 7.10009 7.11602 7.19074 7.21696 Alpha virt. eigenvalues -- 7.24741 7.27675 7.29968 7.38303 7.44368 Alpha virt. eigenvalues -- 7.45993 7.54796 7.63031 7.69739 7.75583 Alpha virt. eigenvalues -- 7.80325 7.85584 8.09848 8.22746 8.32942 Alpha virt. eigenvalues -- 8.41436 14.34857 15.04382 15.68033 15.75504 Alpha virt. eigenvalues -- 16.65078 16.87164 17.40718 17.92818 19.77219 Beta occ. eigenvalues -- -19.33144 -19.31382 -19.30574 -19.29151 -10.35371 Beta occ. eigenvalues -- -10.35172 -10.30602 -10.29351 -10.28842 -1.23322 Beta occ. eigenvalues -- -1.20955 -1.04688 -1.00761 -0.88837 -0.84158 Beta occ. eigenvalues -- -0.80403 -0.70140 -0.66677 -0.63125 -0.61663 Beta occ. eigenvalues -- -0.58111 -0.56161 -0.54746 -0.54083 -0.51794 Beta occ. eigenvalues -- -0.50137 -0.48970 -0.48227 -0.47432 -0.46364 Beta occ. eigenvalues -- -0.45154 -0.43556 -0.41413 -0.37773 -0.37488 Beta occ. eigenvalues -- -0.35238 Beta virt. eigenvalues -- -0.00714 0.02902 0.03572 0.03770 0.04425 Beta virt. eigenvalues -- 0.05277 0.05966 0.06251 0.06324 0.06601 Beta virt. eigenvalues -- 0.08035 0.08560 0.09320 0.10025 0.10509 Beta virt. eigenvalues -- 0.11056 0.11310 0.11821 0.11967 0.12512 Beta virt. eigenvalues -- 0.12839 0.13371 0.13525 0.13947 0.14403 Beta virt. eigenvalues -- 0.14847 0.15431 0.15661 0.15837 0.16688 Beta virt. eigenvalues -- 0.18010 0.18412 0.19100 0.19773 0.20538 Beta virt. eigenvalues -- 0.20854 0.21389 0.21794 0.21937 0.22493 Beta virt. eigenvalues -- 0.23404 0.23620 0.23863 0.24762 0.25684 Beta virt. eigenvalues -- 0.25877 0.26439 0.26687 0.27113 0.27385 Beta virt. eigenvalues -- 0.28018 0.28580 0.28800 0.29520 0.30027 Beta virt. eigenvalues -- 0.30470 0.31153 0.31715 0.31950 0.32559 Beta virt. eigenvalues -- 0.33012 0.33423 0.33715 0.34318 0.34959 Beta virt. eigenvalues -- 0.35811 0.36407 0.36908 0.37633 0.37999 Beta virt. eigenvalues -- 0.38403 0.38858 0.39327 0.39624 0.40024 Beta virt. eigenvalues -- 0.40537 0.40987 0.41553 0.41997 0.42082 Beta virt. eigenvalues -- 0.42430 0.43050 0.43192 0.43538 0.44027 Beta virt. eigenvalues -- 0.44685 0.44904 0.45243 0.46396 0.47022 Beta virt. eigenvalues -- 0.47339 0.47826 0.48117 0.48696 0.49107 Beta virt. eigenvalues -- 0.49861 0.50634 0.50983 0.51285 0.51785 Beta virt. eigenvalues -- 0.52297 0.52878 0.53423 0.54014 0.54198 Beta virt. eigenvalues -- 0.54680 0.55173 0.56027 0.56078 0.56153 Beta virt. eigenvalues -- 0.57566 0.58474 0.59425 0.59785 0.60392 Beta virt. eigenvalues -- 0.60992 0.61883 0.62070 0.63686 0.64380 Beta virt. eigenvalues -- 0.64693 0.65378 0.66842 0.67039 0.67478 Beta virt. eigenvalues -- 0.68707 0.69340 0.70167 0.71092 0.71776 Beta virt. eigenvalues -- 0.73039 0.73386 0.73738 0.74725 0.75264 Beta virt. eigenvalues -- 0.76164 0.76714 0.77728 0.78159 0.78602 Beta virt. eigenvalues -- 0.79618 0.80540 0.81064 0.81760 0.82749 Beta virt. eigenvalues -- 0.82850 0.83522 0.84395 0.84523 0.85200 Beta virt. eigenvalues -- 0.85685 0.87370 0.87602 0.88188 0.89417 Beta virt. eigenvalues -- 0.89724 0.90047 0.90400 0.91177 0.91585 Beta virt. eigenvalues -- 0.92396 0.92626 0.93468 0.93868 0.94030 Beta virt. eigenvalues -- 0.95112 0.95759 0.96293 0.96601 0.97747 Beta virt. eigenvalues -- 0.98059 0.99130 0.99862 1.00070 1.01179 Beta virt. eigenvalues -- 1.01612 1.02002 1.02188 1.03429 1.04133 Beta virt. eigenvalues -- 1.04639 1.05475 1.06276 1.06520 1.06727 Beta virt. eigenvalues -- 1.07830 1.08483 1.09092 1.10055 1.10727 Beta virt. eigenvalues -- 1.10871 1.11620 1.12309 1.13070 1.13971 Beta virt. eigenvalues -- 1.14855 1.15427 1.16244 1.16580 1.17269 Beta virt. eigenvalues -- 1.17768 1.18343 1.19289 1.20023 1.20258 Beta virt. eigenvalues -- 1.20870 1.22580 1.23072 1.23593 1.23945 Beta virt. eigenvalues -- 1.25238 1.25637 1.26194 1.26969 1.27369 Beta virt. eigenvalues -- 1.28981 1.29018 1.30401 1.31033 1.31537 Beta virt. eigenvalues -- 1.32765 1.33349 1.34436 1.36018 1.36464 Beta virt. eigenvalues -- 1.38378 1.38673 1.39174 1.40160 1.40261 Beta virt. eigenvalues -- 1.41068 1.41816 1.42531 1.43396 1.44498 Beta virt. eigenvalues -- 1.45407 1.46116 1.46688 1.47464 1.48965 Beta virt. eigenvalues -- 1.49198 1.49768 1.50150 1.51982 1.52640 Beta virt. eigenvalues -- 1.53330 1.53712 1.54404 1.55037 1.55679 Beta virt. eigenvalues -- 1.55928 1.56827 1.57036 1.57895 1.59013 Beta virt. eigenvalues -- 1.59934 1.60563 1.61609 1.61933 1.62534 Beta virt. eigenvalues -- 1.63234 1.63398 1.65374 1.65747 1.66338 Beta virt. eigenvalues -- 1.67477 1.67697 1.68476 1.69355 1.70293 Beta virt. eigenvalues -- 1.70998 1.72273 1.72567 1.74011 1.74560 Beta virt. eigenvalues -- 1.74884 1.75717 1.75787 1.77067 1.78617 Beta virt. eigenvalues -- 1.79379 1.80103 1.81077 1.82339 1.82838 Beta virt. eigenvalues -- 1.83751 1.84620 1.85433 1.86690 1.87324 Beta virt. eigenvalues -- 1.88002 1.88953 1.89478 1.91048 1.91441 Beta virt. eigenvalues -- 1.92896 1.93827 1.95935 1.97055 1.97365 Beta virt. eigenvalues -- 1.98560 1.99757 2.00209 2.01286 2.04546 Beta virt. eigenvalues -- 2.05717 2.06716 2.07407 2.08098 2.09262 Beta virt. eigenvalues -- 2.09952 2.10775 2.11246 2.12416 2.12708 Beta virt. eigenvalues -- 2.13511 2.13872 2.15677 2.16970 2.17922 Beta virt. eigenvalues -- 2.18253 2.19961 2.20717 2.22599 2.23455 Beta virt. eigenvalues -- 2.25064 2.27567 2.28219 2.28937 2.29159 Beta virt. eigenvalues -- 2.31631 2.32296 2.34390 2.36132 2.36883 Beta virt. eigenvalues -- 2.37844 2.38981 2.40704 2.42098 2.43164 Beta virt. eigenvalues -- 2.44469 2.46009 2.46603 2.48181 2.50184 Beta virt. eigenvalues -- 2.52276 2.54175 2.55140 2.56815 2.57212 Beta virt. eigenvalues -- 2.59513 2.59766 2.62490 2.62967 2.65599 Beta virt. eigenvalues -- 2.67228 2.67353 2.70025 2.70651 2.71811 Beta virt. eigenvalues -- 2.75946 2.77260 2.79928 2.80775 2.82929 Beta virt. eigenvalues -- 2.83691 2.85031 2.86192 2.86867 2.89106 Beta virt. eigenvalues -- 2.90959 2.91941 2.94544 2.98400 2.99538 Beta virt. eigenvalues -- 3.00166 3.02035 3.03297 3.06831 3.07227 Beta virt. eigenvalues -- 3.10596 3.11862 3.14678 3.15508 3.18750 Beta virt. eigenvalues -- 3.20236 3.20609 3.21426 3.25232 3.26392 Beta virt. eigenvalues -- 3.27728 3.29405 3.29787 3.30093 3.32948 Beta virt. eigenvalues -- 3.33464 3.35597 3.36213 3.38391 3.38755 Beta virt. eigenvalues -- 3.40032 3.41442 3.43803 3.44874 3.46109 Beta virt. eigenvalues -- 3.46828 3.48685 3.49050 3.49787 3.51863 Beta virt. eigenvalues -- 3.53078 3.54093 3.55678 3.56893 3.57741 Beta virt. eigenvalues -- 3.59589 3.60375 3.61271 3.63097 3.64490 Beta virt. eigenvalues -- 3.65514 3.67332 3.67810 3.69042 3.71401 Beta virt. eigenvalues -- 3.71931 3.73575 3.74696 3.75449 3.77443 Beta virt. eigenvalues -- 3.78325 3.79919 3.82051 3.82602 3.83302 Beta virt. eigenvalues -- 3.85172 3.87019 3.88485 3.88614 3.89547 Beta virt. eigenvalues -- 3.91570 3.92177 3.95196 3.95378 3.97457 Beta virt. eigenvalues -- 3.98437 3.99838 4.02011 4.02557 4.03048 Beta virt. eigenvalues -- 4.05328 4.06013 4.07544 4.08671 4.10370 Beta virt. eigenvalues -- 4.11334 4.13174 4.14065 4.15684 4.16489 Beta virt. eigenvalues -- 4.17571 4.19968 4.20186 4.21557 4.23665 Beta virt. eigenvalues -- 4.24571 4.26973 4.29363 4.31428 4.31867 Beta virt. eigenvalues -- 4.33316 4.33832 4.34422 4.35980 4.38246 Beta virt. eigenvalues -- 4.38685 4.41004 4.42241 4.42694 4.43544 Beta virt. eigenvalues -- 4.45233 4.46618 4.48159 4.49278 4.50452 Beta virt. eigenvalues -- 4.52875 4.53644 4.54902 4.56366 4.57119 Beta virt. eigenvalues -- 4.60078 4.60886 4.62331 4.63869 4.65106 Beta virt. eigenvalues -- 4.65596 4.66692 4.68060 4.69896 4.71248 Beta virt. eigenvalues -- 4.71440 4.75140 4.80718 4.81115 4.81965 Beta virt. eigenvalues -- 4.84421 4.85839 4.87551 4.90065 4.90515 Beta virt. eigenvalues -- 4.93576 4.94248 4.95540 4.96866 4.99302 Beta virt. eigenvalues -- 5.00271 5.01258 5.02798 5.03295 5.07703 Beta virt. eigenvalues -- 5.08818 5.11187 5.11803 5.13165 5.13598 Beta virt. eigenvalues -- 5.14799 5.17485 5.18093 5.19906 5.22003 Beta virt. eigenvalues -- 5.22628 5.24215 5.25367 5.26562 5.29867 Beta virt. eigenvalues -- 5.30266 5.30694 5.34824 5.35855 5.37775 Beta virt. eigenvalues -- 5.40654 5.41509 5.43391 5.46038 5.47915 Beta virt. eigenvalues -- 5.51424 5.53680 5.55858 5.59453 5.62302 Beta virt. eigenvalues -- 5.64535 5.66144 5.71736 5.78149 5.82371 Beta virt. eigenvalues -- 5.84779 5.88197 5.88371 5.89700 5.92251 Beta virt. eigenvalues -- 5.93217 5.95284 5.97347 6.05185 6.07051 Beta virt. eigenvalues -- 6.17316 6.20923 6.27422 6.30578 6.32894 Beta virt. eigenvalues -- 6.35229 6.38390 6.42385 6.47447 6.49432 Beta virt. eigenvalues -- 6.51162 6.52770 6.55070 6.58427 6.58545 Beta virt. eigenvalues -- 6.63172 6.63934 6.64803 6.66842 6.70740 Beta virt. eigenvalues -- 6.72747 6.75025 6.78527 6.81517 6.83730 Beta virt. eigenvalues -- 6.85951 6.87422 6.88641 6.94350 6.95409 Beta virt. eigenvalues -- 6.96923 6.99787 7.03058 7.04556 7.06169 Beta virt. eigenvalues -- 7.07251 7.07842 7.10415 7.11979 7.19419 Beta virt. eigenvalues -- 7.21834 7.25542 7.27874 7.30461 7.38370 Beta virt. eigenvalues -- 7.44885 7.46059 7.55341 7.63139 7.70197 Beta virt. eigenvalues -- 7.75681 7.80472 7.86064 8.10451 8.22847 Beta virt. eigenvalues -- 8.33746 8.41493 14.35411 15.04502 15.68670 Beta virt. eigenvalues -- 15.75631 16.65787 16.87463 17.40848 17.92870 Beta virt. eigenvalues -- 19.77516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.957302 0.352673 0.354317 0.458275 -0.209335 0.003740 2 H 0.352673 0.358025 -0.017483 -0.003617 0.016942 0.000596 3 H 0.354317 -0.017483 0.424602 -0.016558 -0.007769 -0.009499 4 H 0.458275 -0.003617 -0.016558 0.405042 -0.086910 0.000785 5 C -0.209335 0.016942 -0.007769 -0.086910 6.870749 0.002824 6 H 0.003740 0.000596 -0.009499 0.000785 0.002824 0.503354 7 C -0.009080 -0.001169 -0.017838 -0.008618 -0.269849 0.023343 8 H -0.024717 0.004585 -0.007360 -0.001902 -0.172450 0.005292 9 C -0.058322 -0.004167 0.008066 -0.004696 0.014554 -0.032627 10 H -0.026632 -0.001319 -0.010095 -0.001123 0.026721 0.012524 11 C 0.007248 0.000829 0.002500 0.000199 -0.005538 0.001563 12 H -0.001494 -0.000429 -0.000030 0.000058 0.010857 -0.000754 13 H 0.001456 0.000178 0.000360 0.000067 -0.000189 -0.000679 14 H 0.003760 0.000372 0.000780 0.000052 0.006374 0.000023 15 O 0.095727 -0.015231 0.030205 0.006495 -0.597511 0.017454 16 O -0.017294 0.002836 0.004879 -0.005741 -0.072081 -0.041695 17 H -0.004370 0.000561 -0.000936 -0.000088 0.005897 0.002614 18 H 0.016677 0.000764 -0.005317 0.005924 -0.175066 0.000708 19 O 0.013326 0.001074 0.001000 -0.000595 0.003304 0.034894 20 O -0.004912 -0.000249 -0.000737 0.005031 -0.015963 0.135301 7 8 9 10 11 12 1 C -0.009080 -0.024717 -0.058322 -0.026632 0.007248 -0.001494 2 H -0.001169 0.004585 -0.004167 -0.001319 0.000829 -0.000429 3 H -0.017838 -0.007360 0.008066 -0.010095 0.002500 -0.000030 4 H -0.008618 -0.001902 -0.004696 -0.001123 0.000199 0.000058 5 C -0.269849 -0.172450 0.014554 0.026721 -0.005538 0.010857 6 H 0.023343 0.005292 -0.032627 0.012524 0.001563 -0.000754 7 C 5.725149 0.463003 0.006538 -0.031084 0.056537 -0.031795 8 H 0.463003 0.655686 -0.021699 0.034439 -0.074315 -0.041121 9 C 0.006538 -0.021699 5.533958 0.425361 -0.350081 -0.019872 10 H -0.031084 0.034439 0.425361 0.605699 -0.173984 -0.006994 11 C 0.056537 -0.074315 -0.350081 -0.173984 6.320303 0.411906 12 H -0.031795 -0.041121 -0.019872 -0.006994 0.411906 0.415278 13 H 0.012342 -0.005107 -0.093787 -0.043851 0.474185 -0.017056 14 H -0.001703 -0.002076 0.005907 0.001537 0.372591 -0.001018 15 O 0.100693 0.038978 -0.001626 0.001394 -0.003615 -0.000401 16 O -0.046050 -0.003578 0.017086 -0.001172 0.003892 0.000187 17 H 0.002365 -0.000148 0.007794 -0.000757 0.001193 0.000600 18 H 0.384014 -0.073773 -0.000575 -0.026285 0.041439 0.007116 19 O 0.090183 0.000802 -0.204860 -0.086531 0.101986 0.019698 20 O -0.015452 -0.004129 -0.005027 -0.030209 -0.005465 -0.002658 13 14 15 16 17 18 1 C 0.001456 0.003760 0.095727 -0.017294 -0.004370 0.016677 2 H 0.000178 0.000372 -0.015231 0.002836 0.000561 0.000764 3 H 0.000360 0.000780 0.030205 0.004879 -0.000936 -0.005317 4 H 0.000067 0.000052 0.006495 -0.005741 -0.000088 0.005924 5 C -0.000189 0.006374 -0.597511 -0.072081 0.005897 -0.175066 6 H -0.000679 0.000023 0.017454 -0.041695 0.002614 0.000708 7 C 0.012342 -0.001703 0.100693 -0.046050 0.002365 0.384014 8 H -0.005107 -0.002076 0.038978 -0.003578 -0.000148 -0.073773 9 C -0.093787 0.005907 -0.001626 0.017086 0.007794 -0.000575 10 H -0.043851 0.001537 0.001394 -0.001172 -0.000757 -0.026285 11 C 0.474185 0.372591 -0.003615 0.003892 0.001193 0.041439 12 H -0.017056 -0.001018 -0.000401 0.000187 0.000600 0.007116 13 H 0.405461 -0.004093 -0.000254 0.000117 -0.000094 0.007459 14 H -0.004093 0.350603 -0.000375 -0.000158 -0.000003 -0.012260 15 O -0.000254 -0.000375 9.274759 -0.316302 0.025412 -0.010554 16 O 0.000117 -0.000158 -0.316302 8.596603 0.196060 0.005147 17 H -0.000094 -0.000003 0.025412 0.196060 0.588488 0.002140 18 H 0.007459 -0.012260 -0.010554 0.005147 0.002140 0.493930 19 O 0.027330 -0.008300 0.004700 0.014984 -0.000723 -0.003350 20 O -0.003295 0.001023 0.006059 -0.057478 0.004832 0.000517 19 20 1 C 0.013326 -0.004912 2 H 0.001074 -0.000249 3 H 0.001000 -0.000737 4 H -0.000595 0.005031 5 C 0.003304 -0.015963 6 H 0.034894 0.135301 7 C 0.090183 -0.015452 8 H 0.000802 -0.004129 9 C -0.204860 -0.005027 10 H -0.086531 -0.030209 11 C 0.101986 -0.005465 12 H 0.019698 -0.002658 13 H 0.027330 -0.003295 14 H -0.008300 0.001023 15 O 0.004700 0.006059 16 O 0.014984 -0.057478 17 H -0.000723 0.004832 18 H -0.003350 0.000517 19 O 8.713929 -0.196551 20 O -0.196551 8.652174 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.015748 0.006256 -0.008301 0.018829 -0.126911 0.000876 2 H 0.006256 0.000681 -0.002065 0.002231 -0.009801 -0.000164 3 H -0.008301 -0.002065 0.055269 -0.008662 0.004699 -0.000028 4 H 0.018829 0.002231 -0.008662 0.012442 -0.013656 -0.000051 5 C -0.126911 -0.009801 0.004699 -0.013656 1.030436 0.002739 6 H 0.000876 -0.000164 -0.000028 -0.000051 0.002739 -0.002867 7 C 0.045371 0.007757 -0.012085 0.008679 -0.106343 0.003113 8 H 0.006078 0.000255 -0.001093 0.000551 -0.014027 0.000375 9 C -0.010080 -0.001014 0.003507 -0.001318 0.021417 -0.001165 10 H 0.000278 0.000236 -0.000825 0.000214 -0.003892 -0.000379 11 C -0.001285 -0.000385 0.000787 -0.000162 0.003981 -0.000106 12 H -0.000095 -0.000006 0.000015 0.000001 0.000683 -0.000012 13 H 0.000142 -0.000007 0.000106 -0.000018 -0.000553 -0.000008 14 H -0.000074 0.000011 0.000035 -0.000031 -0.001092 -0.000009 15 O 0.009441 0.000216 0.000883 -0.001949 0.029715 0.000282 16 O -0.010054 -0.000736 0.003427 -0.002032 -0.003932 -0.001947 17 H 0.000660 -0.000054 0.000168 -0.000114 -0.001896 -0.000464 18 H 0.006267 -0.000558 -0.000366 -0.000389 -0.021197 0.000136 19 O 0.000454 0.000100 -0.000348 0.000093 0.000694 0.000179 20 O 0.000809 -0.000167 0.002129 -0.000438 -0.007991 0.001241 7 8 9 10 11 12 1 C 0.045371 0.006078 -0.010080 0.000278 -0.001285 -0.000095 2 H 0.007757 0.000255 -0.001014 0.000236 -0.000385 -0.000006 3 H -0.012085 -0.001093 0.003507 -0.000825 0.000787 0.000015 4 H 0.008679 0.000551 -0.001318 0.000214 -0.000162 0.000001 5 C -0.106343 -0.014027 0.021417 -0.003892 0.003981 0.000683 6 H 0.003113 0.000375 -0.001165 -0.000379 -0.000106 -0.000012 7 C 0.017852 0.022184 -0.025830 0.003232 -0.009019 -0.002324 8 H 0.022184 0.007138 -0.009264 0.001704 -0.006696 0.000052 9 C -0.025830 -0.009264 0.056727 0.003300 0.002653 -0.000537 10 H 0.003232 0.001704 0.003300 -0.013272 0.002404 -0.002284 11 C -0.009019 -0.006696 0.002653 0.002404 0.012404 0.005033 12 H -0.002324 0.000052 -0.000537 -0.002284 0.005033 -0.002383 13 H 0.002271 0.000194 -0.001871 0.002705 -0.005807 0.000413 14 H 0.001509 0.000569 0.000164 -0.000688 -0.000471 0.000539 15 O 0.010260 0.011519 -0.009823 -0.000936 -0.001874 -0.000361 16 O -0.037676 -0.013088 0.009598 0.000149 0.002565 0.000295 17 H 0.001388 -0.000660 -0.000411 0.000116 0.000042 0.000020 18 H 0.029265 0.002036 -0.007550 0.002789 -0.001858 0.000440 19 O 0.003407 0.002198 -0.005399 -0.000425 0.000508 -0.000533 20 O -0.005152 -0.002428 0.003085 0.000147 0.000746 0.000270 13 14 15 16 17 18 1 C 0.000142 -0.000074 0.009441 -0.010054 0.000660 0.006267 2 H -0.000007 0.000011 0.000216 -0.000736 -0.000054 -0.000558 3 H 0.000106 0.000035 0.000883 0.003427 0.000168 -0.000366 4 H -0.000018 -0.000031 -0.001949 -0.002032 -0.000114 -0.000389 5 C -0.000553 -0.001092 0.029715 -0.003932 -0.001896 -0.021197 6 H -0.000008 -0.000009 0.000282 -0.001947 -0.000464 0.000136 7 C 0.002271 0.001509 0.010260 -0.037676 0.001388 0.029265 8 H 0.000194 0.000569 0.011519 -0.013088 -0.000660 0.002036 9 C -0.001871 0.000164 -0.009823 0.009598 -0.000411 -0.007550 10 H 0.002705 -0.000688 -0.000936 0.000149 0.000116 0.002789 11 C -0.005807 -0.000471 -0.001874 0.002565 0.000042 -0.001858 12 H 0.000413 0.000539 -0.000361 0.000295 0.000020 0.000440 13 H 0.002181 -0.000464 -0.000058 0.000067 -0.000009 -0.000130 14 H -0.000464 -0.001163 0.000091 0.000067 -0.000012 -0.000015 15 O -0.000058 0.000091 0.094171 -0.158175 -0.006782 0.001351 16 O 0.000067 0.000067 -0.158175 0.411875 0.019030 0.000283 17 H -0.000009 -0.000012 -0.006782 0.019030 -0.023606 0.000049 18 H -0.000130 -0.000015 0.001351 0.000283 0.000049 0.015883 19 O 0.000752 -0.000080 0.002440 -0.002944 0.000020 0.000374 20 O -0.000402 0.000051 -0.005534 0.006377 -0.000137 -0.000061 19 20 1 C 0.000454 0.000809 2 H 0.000100 -0.000167 3 H -0.000348 0.002129 4 H 0.000093 -0.000438 5 C 0.000694 -0.007991 6 H 0.000179 0.001241 7 C 0.003407 -0.005152 8 H 0.002198 -0.002428 9 C -0.005399 0.003085 10 H -0.000425 0.000147 11 C 0.000508 0.000746 12 H -0.000533 0.000270 13 H 0.000752 -0.000402 14 H -0.000080 0.000051 15 O 0.002440 -0.005534 16 O -0.002944 0.006377 17 H 0.000020 -0.000137 18 H 0.000374 -0.000061 19 O 0.004798 -0.001809 20 O -0.001809 0.011840 Mulliken charges and spin densities: 1 2 1 C -0.908346 -0.045593 2 H 0.304227 0.002785 3 H 0.266913 0.037251 4 H 0.247922 0.014223 5 C 0.654438 0.783072 6 H 0.340236 0.001740 7 C -0.431528 -0.042141 8 H 0.229591 0.007596 9 C 0.778076 0.026189 10 H 0.332360 -0.005428 11 C -1.183374 0.003462 12 H 0.257920 -0.000772 13 H 0.239452 -0.000497 14 H 0.286966 -0.001065 15 O -0.656008 -0.025123 16 O -0.280241 0.223151 17 H 0.169162 -0.012651 18 H 0.341346 0.026748 19 O -0.526300 0.004479 20 O -0.462813 0.002574 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.089283 0.008666 5 C 0.654438 0.783072 7 C 0.139408 -0.007798 9 C 1.110436 0.020761 11 C -0.399036 0.001128 15 O -0.656008 -0.025123 16 O -0.111079 0.210500 19 O -0.526300 0.004479 20 O -0.122578 0.004314 Electronic spatial extent (au): = 1325.5475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3783 Y= -2.4374 Z= -1.7214 Tot= 3.0079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.1444 YY= -54.2009 ZZ= -52.7801 XY= -3.5411 XZ= -1.5196 YZ= -5.4163 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4360 YY= 0.5076 ZZ= 1.9284 XY= -3.5411 XZ= -1.5196 YZ= -5.4163 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0394 YYY= 10.4563 ZZZ= -10.3774 XYY= -9.3728 XXY= -1.8742 XXZ= 2.8115 XZZ= -7.9877 YZZ= 8.2418 YYZ= -7.0693 XYZ= 3.3552 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -962.3627 YYYY= -437.8912 ZZZZ= -264.6492 XXXY= 4.0946 XXXZ= 6.4067 YYYX= -17.6130 YYYZ= -12.5306 ZZZX= 19.9668 ZZZY= -17.8890 XXYY= -237.7196 XXZZ= -197.1251 YYZZ= -116.5050 XXYZ= -8.6418 YYXZ= 5.9976 ZZXY= -13.1707 N-N= 5.065260802650D+02 E-N=-2.180299281118D+03 KE= 4.948079045075D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01511 -16.98854 -6.06193 -5.66677 2 H(1) 0.00384 17.18467 6.13192 5.73219 3 H(1) 0.02426 108.43282 38.69153 36.16930 4 H(1) 0.00571 25.50979 9.10253 8.50915 5 C(13) 0.04269 47.98702 17.12296 16.00675 6 H(1) -0.00031 -1.40694 -0.50203 -0.46930 7 C(13) -0.02242 -25.20834 -8.99496 -8.40860 8 H(1) 0.00092 4.12888 1.47329 1.37725 9 C(13) 0.03064 34.44179 12.28969 11.48854 10 H(1) -0.00064 -2.86727 -1.02311 -0.95642 11 C(13) -0.00112 -1.26202 -0.45032 -0.42096 12 H(1) 0.00003 0.15111 0.05392 0.05041 13 H(1) 0.00012 0.55263 0.19719 0.18434 14 H(1) -0.00003 -0.11946 -0.04263 -0.03985 15 O(17) 0.25430 -154.15709 -55.00708 -51.42127 16 O(17) 0.10998 -66.66738 -23.78858 -22.23784 17 H(1) -0.00436 -19.49898 -6.95772 -6.50416 18 H(1) 0.01411 63.05457 22.49944 21.03274 19 O(17) 0.00073 -0.44296 -0.15806 -0.14775 20 O(17) 0.00025 -0.14945 -0.05333 -0.04985 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.012759 -0.009450 0.022209 2 Atom -0.007489 0.005022 0.002467 3 Atom -0.008257 -0.003920 0.012177 4 Atom 0.002926 -0.004005 0.001079 5 Atom -0.336409 0.294086 0.042323 6 Atom -0.001839 0.004188 -0.002349 7 Atom 0.008425 0.000002 -0.008427 8 Atom 0.004264 -0.005058 0.000793 9 Atom 0.029647 -0.020857 -0.008790 10 Atom 0.004565 -0.005750 0.001186 11 Atom 0.005401 -0.002445 -0.002956 12 Atom 0.002613 -0.001682 -0.000931 13 Atom 0.002705 -0.001307 -0.001398 14 Atom 0.003332 -0.001229 -0.002103 15 Atom 0.023682 -0.298421 0.274739 16 Atom -0.519144 0.971201 -0.452057 17 Atom -0.034831 -0.000285 0.035116 18 Atom 0.008407 -0.002543 -0.005864 19 Atom 0.007627 -0.006384 -0.001243 20 Atom 0.012302 -0.004543 -0.007758 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003617 0.002044 -0.003377 2 Atom -0.000904 0.001832 -0.011362 3 Atom 0.001710 -0.000996 -0.001483 4 Atom 0.006031 -0.010998 -0.005242 5 Atom 0.352465 0.283340 0.648980 6 Atom 0.002764 0.009614 0.003218 7 Atom 0.001382 -0.002863 0.003423 8 Atom 0.001996 -0.011398 -0.001648 9 Atom 0.022708 0.032148 0.013994 10 Atom -0.000230 0.005600 -0.001580 11 Atom -0.001864 -0.002202 0.000929 12 Atom 0.000597 -0.001793 -0.000232 13 Atom 0.000367 0.000203 0.000264 14 Atom -0.000990 -0.000456 0.000346 15 Atom -0.009102 -0.187732 -0.439193 16 Atom -0.058838 0.005907 0.267112 17 Atom 0.001257 -0.009081 -0.023903 18 Atom -0.008997 -0.006106 0.002625 19 Atom 0.014872 0.015667 0.012305 20 Atom 0.026436 0.023356 0.016378 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0154 -2.069 -0.738 -0.690 0.8268 -0.5545 -0.0947 1 C(13) Bbb -0.0072 -0.969 -0.346 -0.323 0.5606 0.8262 0.0559 Bcc 0.0226 3.039 1.084 1.014 0.0472 -0.0993 0.9939 Baa -0.0084 -4.497 -1.605 -1.500 0.6948 -0.4363 -0.5718 2 H(1) Bbb -0.0069 -3.685 -1.315 -1.229 0.7145 0.5102 0.4788 Bcc 0.0153 8.182 2.920 2.729 -0.0828 0.7412 -0.6662 Baa -0.0089 -4.728 -1.687 -1.577 0.9468 -0.3211 0.0222 3 H(1) Bbb -0.0035 -1.876 -0.669 -0.626 0.3170 0.9421 0.1091 Bcc 0.0124 6.604 2.356 2.203 -0.0559 -0.0963 0.9938 Baa -0.0091 -4.833 -1.724 -1.612 0.7001 -0.1027 0.7066 4 H(1) Bbb -0.0071 -3.809 -1.359 -1.271 -0.1954 0.9243 0.3279 Bcc 0.0162 8.642 3.084 2.883 0.6867 0.3677 -0.6271 Baa -0.4975 -66.756 -23.820 -22.267 -0.6172 0.6447 -0.4511 5 C(13) Bbb -0.4867 -65.305 -23.302 -21.783 0.7170 0.2248 -0.6598 Bcc 0.9841 132.061 47.123 44.051 0.3240 0.7307 0.6010 Baa -0.0117 -6.254 -2.231 -2.086 -0.6935 -0.0251 0.7200 6 H(1) Bbb 0.0013 0.705 0.251 0.235 -0.4199 0.8262 -0.3756 Bcc 0.0104 5.549 1.980 1.851 0.5855 0.5628 0.5835 Baa -0.0102 -1.366 -0.487 -0.456 0.1675 -0.3346 0.9274 7 C(13) Bbb 0.0012 0.161 0.058 0.054 -0.0423 0.9374 0.3458 Bcc 0.0090 1.205 0.430 0.402 0.9850 0.0971 -0.1429 Baa -0.0090 -4.803 -1.714 -1.602 0.6528 -0.0138 0.7574 8 H(1) Bbb -0.0054 -2.882 -1.028 -0.961 -0.0909 0.9912 0.0964 Bcc 0.0144 7.685 2.742 2.563 0.7520 0.1318 -0.6458 Baa -0.0302 -4.058 -1.448 -1.354 -0.1350 0.9102 -0.3915 9 C(13) Bbb -0.0268 -3.592 -1.282 -1.198 -0.5547 0.2580 0.7911 Bcc 0.0570 7.650 2.730 2.552 0.8211 0.3239 0.4700 Baa -0.0062 -3.323 -1.186 -1.109 -0.1383 0.9422 0.3053 10 H(1) Bbb -0.0026 -1.379 -0.492 -0.460 -0.5895 -0.3260 0.7391 Bcc 0.0088 4.702 1.678 1.568 0.7959 -0.0777 0.6005 Baa -0.0037 -0.502 -0.179 -0.167 0.1175 -0.4622 0.8790 11 C(13) Bbb -0.0027 -0.359 -0.128 -0.120 0.3098 0.8580 0.4097 Bcc 0.0064 0.861 0.307 0.287 0.9435 -0.2241 -0.2440 Baa -0.0018 -0.942 -0.336 -0.314 -0.1841 0.9749 -0.1251 12 H(1) Bbb -0.0017 -0.895 -0.319 -0.298 0.3570 0.1850 0.9156 Bcc 0.0034 1.837 0.655 0.613 0.9158 0.1239 -0.3821 Baa -0.0016 -0.865 -0.309 -0.289 0.0202 -0.6563 0.7542 13 H(1) Bbb -0.0011 -0.602 -0.215 -0.201 -0.1064 0.7487 0.6543 Bcc 0.0028 1.468 0.524 0.490 0.9941 0.0935 0.0547 Baa -0.0022 -1.188 -0.424 -0.396 0.0235 -0.3069 0.9515 14 H(1) Bbb -0.0014 -0.725 -0.259 -0.242 0.2246 0.9290 0.2941 Bcc 0.0036 1.913 0.682 0.638 0.9742 -0.2068 -0.0908 Baa -0.5534 40.045 14.289 13.358 0.1734 0.8532 0.4918 15 O(17) Bbb -0.0080 0.579 0.206 0.193 0.9410 -0.2909 0.1729 Bcc 0.5614 -40.624 -14.496 -13.551 -0.2906 -0.4328 0.8534 Baa -0.5302 38.365 13.690 12.797 0.8757 0.1176 -0.4682 16 O(17) Bbb -0.4916 35.570 12.692 11.865 0.4814 -0.1387 0.8655 Bcc 1.0218 -73.935 -26.382 -24.662 -0.0369 0.9833 0.1781 Baa -0.0361 -19.263 -6.874 -6.426 0.9871 0.0636 0.1472 17 H(1) Bbb -0.0120 -6.383 -2.278 -2.129 -0.1218 0.8943 0.4306 Bcc 0.0481 25.647 9.151 8.555 -0.1043 -0.4429 0.8905 Baa -0.0084 -4.505 -1.608 -1.503 0.5024 0.4330 0.7484 18 H(1) Bbb -0.0071 -3.770 -1.345 -1.258 0.2164 0.7751 -0.5936 Bcc 0.0155 8.275 2.953 2.760 0.8371 -0.4602 -0.2957 Baa -0.0168 1.217 0.434 0.406 -0.2487 0.8660 -0.4339 19 O(17) Bbb -0.0129 0.937 0.334 0.312 -0.6715 0.1687 0.7216 Bcc 0.0298 -2.154 -0.769 -0.718 0.6980 0.4708 0.5395 Baa -0.0241 1.740 0.621 0.581 0.6816 -0.6621 -0.3116 20 O(17) Bbb -0.0225 1.631 0.582 0.544 -0.1458 -0.5402 0.8288 Bcc 0.0466 -3.371 -1.203 -1.125 0.7170 0.5195 0.4647 --------------------------------------------------------------------------------- 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 -0.000656609 -0.000502050 -0.000014528 2 1 0.001357998 -0.003740428 -0.000954455 3 1 0.000506044 0.001453620 -0.003763775 4 1 -0.003943806 -0.000652911 -0.000574133 5 6 0.001311880 -0.003567657 -0.000408794 6 1 -0.008044417 0.003495608 0.006115509 7 6 -0.000926162 0.000070923 0.000789815 8 1 0.000100064 0.001082046 0.003369738 9 6 0.001266571 -0.004916352 -0.000794651 10 1 0.000347503 -0.000875048 -0.003006003 11 6 0.001154764 0.000223470 0.000535538 12 1 0.000860288 0.001402685 0.003440035 13 1 0.003231880 0.001473875 -0.001947882 14 1 0.001045942 -0.003877342 0.000446886 15 8 0.002023338 0.036786546 0.000668634 16 8 -0.009244859 -0.034434166 -0.008356157 17 1 0.001347929 0.003870115 0.011345183 18 1 0.000919019 -0.003725255 0.000751148 19 8 0.011083894 0.004463142 0.009425928 20 8 -0.003741260 0.001969178 -0.017068035 ------------------------------------------------------------------- Cartesian Forces: Max 0.036786546 RMS 0.007830418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031648509 RMS 0.005004238 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 0.00358 0.00391 0.00605 0.00775 Eigenvalues --- 0.00817 0.01032 0.01288 0.02528 0.03595 Eigenvalues --- 0.04265 0.04861 0.05379 0.05604 0.05665 Eigenvalues --- 0.07253 0.07313 0.07406 0.10111 0.13352 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16250 0.19658 Eigenvalues --- 0.22071 0.24944 0.24974 0.25000 0.25000 Eigenvalues --- 0.27468 0.29578 0.32450 0.32785 0.33419 Eigenvalues --- 0.33434 0.33958 0.34012 0.34027 0.34103 Eigenvalues --- 0.34171 0.34265 0.34346 0.37969 0.40919 Eigenvalues --- 0.50554 0.52383 0.579371000.000001000.00000 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=-4.03752795D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10486528 RMS(Int)= 0.00547418 Iteration 2 RMS(Cart)= 0.00615644 RMS(Int)= 0.00006600 Iteration 3 RMS(Cart)= 0.00007370 RMS(Int)= 0.00004439 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004439 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 2.07285 -0.00402 0.00000 -0.01166 -0.01166 2.06119 R2 2.08296 -0.00393 0.00000 -0.01160 -0.01160 2.07136 R3 2.06886 -0.00401 0.00000 -0.01157 -0.01157 2.05728 R4 2.82731 -0.00680 0.00000 -0.02050 -0.02050 2.80681 R5 2.83328 -0.00749 0.00000 -0.02280 -0.02280 2.81048 R6 2.52611 -0.00924 0.00000 -0.01583 -0.01583 2.51028 R7 1.86011 -0.01062 0.00000 -0.02083 -0.02083 1.83927 R8 2.07310 -0.00350 0.00000 -0.01018 -0.01018 2.06292 R9 2.93316 -0.00821 0.00000 -0.02945 -0.02945 2.90370 R10 2.08322 -0.00390 0.00000 -0.01154 -0.01154 2.07168 R11 2.07401 -0.00310 0.00000 -0.00903 -0.00903 2.06498 R12 2.88812 -0.00678 0.00000 -0.02261 -0.02261 2.86552 R13 2.70324 -0.01004 0.00000 -0.02430 -0.02430 2.67894 R14 2.07156 -0.00375 0.00000 -0.01087 -0.01087 2.06069 R15 2.06750 -0.00403 0.00000 -0.01159 -0.01159 2.05591 R16 2.07042 -0.00402 0.00000 -0.01162 -0.01162 2.05881 R17 2.77949 0.03165 0.00000 0.00000 0.00000 2.77949 R18 1.84234 -0.01200 0.00000 -0.02274 -0.02274 1.81960 R19 2.74411 -0.01691 0.00000 -0.04407 -0.04407 2.70003 A1 1.87194 0.00085 0.00000 0.00374 0.00371 1.87564 A2 1.90142 0.00066 0.00000 0.00481 0.00481 1.90624 A3 1.93927 -0.00082 0.00000 -0.00528 -0.00529 1.93398 A4 1.88121 0.00085 0.00000 0.00577 0.00576 1.88698 A5 1.93834 -0.00129 0.00000 -0.00833 -0.00835 1.92999 A6 1.92963 -0.00013 0.00000 -0.00008 -0.00008 1.92955 A7 2.14611 -0.00132 0.00000 -0.00586 -0.00604 2.14006 A8 2.03980 0.00182 0.00000 0.00646 0.00627 2.04607 A9 2.09509 -0.00053 0.00000 -0.00281 -0.00299 2.09210 A10 1.91071 0.00099 0.00000 0.00008 0.00000 1.91072 A11 2.05487 -0.00418 0.00000 -0.02070 -0.02073 2.03414 A12 1.87590 0.00148 0.00000 0.00844 0.00846 1.88436 A13 1.89199 0.00132 0.00000 0.00333 0.00324 1.89523 A14 1.86736 -0.00028 0.00000 0.00667 0.00663 1.87400 A15 1.85402 0.00093 0.00000 0.00475 0.00477 1.85880 A16 1.92054 0.00017 0.00000 -0.00195 -0.00195 1.91859 A17 1.94414 -0.00039 0.00000 -0.00216 -0.00214 1.94200 A18 1.96235 -0.00130 0.00000 -0.01012 -0.01012 1.95223 A19 1.92105 0.00018 0.00000 0.00576 0.00575 1.92680 A20 1.88361 0.00007 0.00000 0.00136 0.00130 1.88490 A21 1.82943 0.00134 0.00000 0.00783 0.00781 1.83724 A22 1.93601 -0.00082 0.00000 -0.00530 -0.00530 1.93070 A23 1.92472 -0.00032 0.00000 -0.00149 -0.00149 1.92323 A24 1.92410 -0.00040 0.00000 -0.00256 -0.00257 1.92153 A25 1.89137 0.00062 0.00000 0.00406 0.00406 1.89542 A26 1.89055 0.00052 0.00000 0.00228 0.00227 1.89282 A27 1.89609 0.00044 0.00000 0.00334 0.00334 1.89943 A28 1.97502 -0.00474 0.00000 -0.01866 -0.01866 1.95636 A29 1.77905 -0.00177 0.00000 -0.01081 -0.01081 1.76825 A30 1.89571 -0.00478 0.00000 -0.01883 -0.01883 1.87689 A31 1.75359 -0.00092 0.00000 -0.00558 -0.00558 1.74801 D1 -0.65286 -0.00007 0.00000 -0.01308 -0.01312 -0.66598 D2 2.55986 0.00048 0.00000 0.02284 0.02286 2.58272 D3 1.42931 -0.00040 0.00000 -0.01733 -0.01735 1.41196 D4 -1.64115 0.00015 0.00000 0.01859 0.01863 -1.62252 D5 -2.76640 -0.00026 0.00000 -0.01557 -0.01560 -2.78200 D6 0.44632 0.00029 0.00000 0.02035 0.02038 0.46670 D7 3.02939 0.00108 0.00000 0.05270 0.05262 3.08202 D8 -1.08345 0.00048 0.00000 0.04105 0.04103 -1.04242 D9 1.00705 0.00008 0.00000 0.04017 0.04009 1.04713 D10 -0.18550 0.00061 0.00000 0.01604 0.01608 -0.16942 D11 1.98485 0.00000 0.00000 0.00439 0.00449 1.98934 D12 -2.20784 -0.00039 0.00000 0.00351 0.00355 -2.20430 D13 1.91726 -0.00014 0.00000 -0.01240 -0.01247 1.90480 D14 -1.15539 0.00043 0.00000 0.02256 0.02263 -1.13277 D15 0.90764 0.00023 0.00000 0.04137 0.04137 0.94901 D16 3.04312 0.00031 0.00000 0.04587 0.04586 3.08898 D17 -1.19251 0.00089 0.00000 0.04771 0.04771 -1.14481 D18 3.08730 -0.00049 0.00000 0.02840 0.02841 3.11571 D19 -1.06041 -0.00041 0.00000 0.03291 0.03290 -1.02751 D20 0.98714 0.00017 0.00000 0.03475 0.03475 1.02189 D21 -1.19428 0.00028 0.00000 0.04006 0.04007 -1.15422 D22 0.94119 0.00036 0.00000 0.04456 0.04456 0.98575 D23 2.98875 0.00095 0.00000 0.04640 0.04641 3.03516 D24 1.04007 -0.00039 0.00000 -0.00300 -0.00300 1.03707 D25 3.13553 -0.00035 0.00000 -0.00233 -0.00233 3.13320 D26 -1.05396 -0.00026 0.00000 -0.00076 -0.00077 -1.05473 D27 -3.10793 -0.00032 0.00000 -0.00294 -0.00295 -3.11088 D28 -1.01247 -0.00028 0.00000 -0.00227 -0.00228 -1.01475 D29 1.08122 -0.00018 0.00000 -0.00070 -0.00072 1.08051 D30 -1.08649 0.00056 0.00000 0.00553 0.00555 -1.08094 D31 1.00897 0.00060 0.00000 0.00621 0.00622 1.01519 D32 3.10266 0.00069 0.00000 0.00777 0.00778 3.11045 D33 1.34368 -0.00002 0.00000 0.00158 0.00160 1.34527 D34 -0.77767 0.00054 0.00000 0.00950 0.00950 -0.76817 D35 -2.82490 -0.00037 0.00000 -0.00167 -0.00169 -2.82659 D36 1.99124 -0.00125 0.00000 -0.16437 -0.16437 1.82687 D37 -1.72775 0.00214 0.00000 0.21195 0.21195 -1.51580 Item Value Threshold Converged? Maximum Force 0.016912 0.000450 NO RMS Force 0.003700 0.000300 NO Maximum Displacement 0.622942 0.001800 NO RMS Displacement 0.105949 0.001200 NO Predicted change in Energy=-2.231077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.469733 1.431072 1.134029 2 1 0 0.978621 2.398039 1.250147 3 1 0 1.158185 0.800754 1.974924 4 1 0 2.548153 1.567292 1.194439 5 6 0 1.095251 0.800806 -0.157732 6 1 0 0.510960 -1.335513 0.680909 7 6 0 -0.276672 0.889528 -0.725050 8 1 0 -0.297928 0.405824 -1.703456 9 6 0 -1.413066 0.310919 0.132201 10 1 0 -1.395570 0.761924 1.127374 11 6 0 -2.762748 0.529574 -0.523477 12 1 0 -2.794734 0.054185 -1.504349 13 1 0 -3.552810 0.106330 0.093195 14 1 0 -2.948836 1.595475 -0.650676 15 8 0 2.006634 0.034950 -0.747182 16 8 0 1.648315 -1.390647 -0.695564 17 1 0 1.359109 -1.545622 -1.600829 18 1 0 -0.511171 1.949360 -0.878707 19 8 0 -1.295777 -1.093493 0.285664 20 8 0 -0.274868 -1.336886 1.255181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090733 0.000000 3 H 1.096115 1.763197 0.000000 4 H 1.088667 1.776703 1.768827 0.000000 5 C 1.485300 2.132341 2.133585 2.127626 0.000000 6 H 2.962862 3.805542 2.580118 3.583314 2.368243 7 C 2.607561 2.784380 3.058849 3.481873 1.487243 8 H 3.496724 3.784478 3.975766 4.224569 2.118070 9 C 3.250989 3.365419 3.201078 4.289298 2.572101 10 H 2.942408 2.885954 2.691006 4.025676 2.803070 11 C 4.633996 4.542549 4.657173 5.677479 3.884777 12 H 5.200243 5.226769 5.318672 6.174090 4.183635 13 H 5.297566 5.208103 5.120214 6.369371 4.706350 14 H 4.768222 4.436458 4.938924 5.798459 4.150799 15 O 2.403409 3.260418 2.952318 2.532036 1.328385 16 O 3.367700 4.311430 3.489122 3.623703 2.323276 17 H 4.043808 4.881116 4.281572 4.349434 2.767286 18 H 2.871185 2.636819 3.499893 3.715289 2.102277 19 O 3.839426 4.277138 3.530396 4.762504 3.082529 20 O 3.274126 3.939660 2.672297 4.050603 2.905732 6 7 8 9 10 6 H 0.000000 7 C 2.747343 0.000000 8 H 3.061332 1.091650 0.000000 9 C 2.591080 1.536574 2.149925 0.000000 10 H 2.869396 2.167878 3.056996 1.092740 0.000000 11 C 3.955536 2.520074 2.735508 1.516366 2.156031 12 H 4.199313 2.765093 2.529295 2.157131 3.063416 13 H 4.351844 3.466411 3.729867 2.149856 2.480526 14 H 4.725886 2.764842 3.090458 2.149784 2.503778 15 O 2.480857 2.438089 2.522502 3.541726 3.951892 16 O 1.786419 2.984232 2.833904 3.598969 4.149928 17 H 2.443323 3.061490 2.562117 3.759666 4.511775 18 H 3.777240 1.096287 1.763006 2.125991 2.493296 19 O 1.865233 2.447956 2.683329 1.417632 2.039854 20 O 0.973302 2.979637 3.433818 2.296049 2.382710 11 12 13 14 15 11 C 0.000000 12 H 1.090472 0.000000 13 H 1.087941 1.769052 0.000000 14 H 1.089474 1.768638 1.770785 0.000000 15 O 4.800178 4.860741 5.623055 5.196271 0.000000 16 O 4.813973 4.741556 5.469440 5.482037 1.470845 17 H 4.738864 4.452314 5.452120 5.415503 1.909505 18 H 2.685439 3.032784 3.686857 2.473751 3.165692 19 O 2.332608 2.601573 2.563360 3.292398 3.639516 20 O 3.582854 3.987456 3.765367 4.402401 3.331163 16 17 18 19 20 16 O 0.000000 17 H 0.962892 0.000000 18 H 3.981528 4.029182 0.000000 19 O 3.117497 3.288115 3.351167 0.000000 20 O 2.739878 3.297006 3.925395 1.428796 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450751 -1.471760 1.095423 2 1 0 -0.947206 -2.434349 1.193227 3 1 0 -1.152260 -0.855830 1.951577 4 1 0 -2.527532 -1.623742 1.146788 5 6 0 -1.077966 -0.808460 -0.180188 6 1 0 -0.527160 1.316690 0.708026 7 6 0 0.298037 -0.866333 -0.741578 8 1 0 0.317950 -0.361135 -1.709089 9 6 0 1.421901 -0.291371 0.134442 10 1 0 1.405215 -0.764197 1.119448 11 6 0 2.777898 -0.477505 -0.518239 12 1 0 2.808665 0.019580 -1.488336 13 1 0 3.558853 -0.057255 0.111932 14 1 0 2.979089 -1.537778 -0.667560 15 8 0 -1.996490 -0.042225 -0.757944 16 8 0 -1.657804 1.386590 -0.673295 17 1 0 -1.365905 1.565169 -1.573331 18 1 0 0.547694 -1.919311 -0.916944 19 8 0 1.284773 1.107651 0.317775 20 8 0 0.255507 1.316076 1.286603 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1870398 1.1996598 1.0514819 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 514.7123156778 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 = 514.6996690805 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.41D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-15-b59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.014634 0.005883 -0.005542 Ang= -1.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7639 S= 0.5069 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) = -497.849902934 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.5000 = 0.7636 S= 0.5068 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7636, 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 0.000458609 0.001032007 0.000666828 2 1 0.000007851 -0.000090491 0.000216878 3 1 -0.000048366 0.000492826 0.000072736 4 1 -0.000079490 0.000246250 0.000021814 5 6 0.002495054 0.001516680 -0.000721779 6 1 -0.000645755 -0.009201065 0.001245252 7 6 -0.000248413 0.001574369 -0.000775580 8 1 -0.000455997 0.000317903 -0.000235849 9 6 -0.003250272 -0.002282520 -0.001640468 10 1 -0.000195850 0.000362714 0.000021679 11 6 -0.000159614 0.001086180 0.000239141 12 1 -0.000064489 -0.000021259 -0.000022250 13 1 -0.000155981 0.000097412 -0.000126895 14 1 -0.000292509 -0.000057429 -0.000215141 15 8 0.009084298 0.033598060 -0.002038143 16 8 -0.005704078 -0.029881236 -0.000043253 17 1 -0.000954841 -0.001394922 0.000853163 18 1 0.000257980 -0.000101800 -0.000336671 19 8 0.003731844 0.001755016 0.005599390 20 8 -0.003779980 0.000951305 -0.002780852 ------------------------------------------------------------------- Cartesian Forces: Max 0.033598060 RMS 0.006241472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031963172 RMS 0.006022247 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 2 1 DE= 7.65D-04 DEPred=-2.23D-03 R=-3.43D-01 Trust test=-3.43D-01 RLast= 3.24D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56847. Iteration 1 RMS(Cart)= 0.05901689 RMS(Int)= 0.00181094 Iteration 2 RMS(Cart)= 0.00215551 RMS(Int)= 0.00001148 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.00001090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001090 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 2.06119 -0.00006 0.00663 0.00000 0.00663 2.06782 R2 2.07136 -0.00021 0.00660 0.00000 0.00660 2.07795 R3 2.05728 -0.00005 0.00658 0.00000 0.00658 2.06386 R4 2.80681 0.00165 0.01165 0.00000 0.01165 2.81846 R5 2.81048 0.00415 0.01296 0.00000 0.01296 2.82345 R6 2.51028 0.00087 0.00900 0.00000 0.00900 2.51928 R7 1.83927 -0.00127 0.01184 0.00000 0.01184 1.85112 R8 2.06292 0.00008 0.00579 0.00000 0.00579 2.06871 R9 2.90370 0.00760 0.01674 0.00000 0.01674 2.92045 R10 2.07168 -0.00011 0.00656 0.00000 0.00656 2.07824 R11 2.06498 0.00017 0.00513 0.00000 0.00513 2.07011 R12 2.86552 0.00081 0.01285 0.00000 0.01285 2.87837 R13 2.67894 0.00682 0.01381 0.00000 0.01381 2.69275 R14 2.06069 0.00003 0.00618 0.00000 0.00618 2.06687 R15 2.05591 0.00000 0.00659 0.00000 0.00659 2.06250 R16 2.05881 0.00002 0.00660 0.00000 0.00660 2.06541 R17 2.77949 0.03196 0.00000 0.00000 0.00000 2.77949 R18 1.81960 -0.00029 0.01293 0.00000 0.01293 1.83253 R19 2.70003 -0.00280 0.02505 0.00000 0.02505 2.72509 A1 1.87564 -0.00042 -0.00211 0.00000 -0.00210 1.87354 A2 1.90624 -0.00020 -0.00274 0.00000 -0.00274 1.90350 A3 1.93398 0.00007 0.00301 0.00000 0.00301 1.93699 A4 1.88698 -0.00008 -0.00328 0.00000 -0.00328 1.88370 A5 1.92999 0.00048 0.00475 0.00000 0.00475 1.93474 A6 1.92955 0.00012 0.00004 0.00000 0.00005 1.92960 A7 2.14006 -0.00215 0.00344 0.00000 0.00348 2.14354 A8 2.04607 -0.00096 -0.00356 0.00000 -0.00351 2.04255 A9 2.09210 0.00328 0.00170 0.00000 0.00174 2.09385 A10 1.91072 -0.00235 0.00000 0.00000 0.00002 1.91073 A11 2.03414 0.01515 0.01179 0.00000 0.01179 2.04593 A12 1.88436 -0.00664 -0.00481 0.00000 -0.00481 1.87955 A13 1.89523 -0.00397 -0.00184 0.00000 -0.00182 1.89341 A14 1.87400 0.00159 -0.00377 0.00000 -0.00376 1.87023 A15 1.85880 -0.00462 -0.00271 0.00000 -0.00272 1.85608 A16 1.91859 -0.00122 0.00111 0.00000 0.00111 1.91970 A17 1.94200 -0.00670 0.00122 0.00000 0.00121 1.94321 A18 1.95223 0.01430 0.00575 0.00000 0.00575 1.95798 A19 1.92680 0.00253 -0.00327 0.00000 -0.00326 1.92353 A20 1.88490 -0.00162 -0.00074 0.00000 -0.00072 1.88418 A21 1.83724 -0.00726 -0.00444 0.00000 -0.00443 1.83281 A22 1.93070 -0.00007 0.00302 0.00000 0.00302 1.93372 A23 1.92323 0.00023 0.00085 0.00000 0.00085 1.92407 A24 1.92153 0.00047 0.00146 0.00000 0.00146 1.92299 A25 1.89542 -0.00014 -0.00231 0.00000 -0.00231 1.89312 A26 1.89282 -0.00023 -0.00129 0.00000 -0.00129 1.89153 A27 1.89943 -0.00030 -0.00190 0.00000 -0.00190 1.89754 A28 1.95636 0.00220 0.01061 0.00000 0.01061 1.96697 A29 1.76825 0.00310 0.00614 0.00000 0.00614 1.77439 A30 1.87689 0.02715 0.01070 0.00000 0.01070 1.88759 A31 1.74801 0.00406 0.00317 0.00000 0.00317 1.75119 D1 -0.66598 0.00109 0.00746 0.00000 0.00747 -0.65851 D2 2.58272 -0.00102 -0.01300 0.00000 -0.01300 2.56972 D3 1.41196 0.00092 0.00986 0.00000 0.00987 1.42183 D4 -1.62252 -0.00119 -0.01059 0.00000 -0.01060 -1.63312 D5 -2.78200 0.00122 0.00887 0.00000 0.00888 -2.77312 D6 0.46670 -0.00089 -0.01159 0.00000 -0.01159 0.45511 D7 3.08202 -0.00272 -0.02991 0.00000 -0.02990 3.05212 D8 -1.04242 0.00143 -0.02332 0.00000 -0.02332 -1.06574 D9 1.04713 0.00036 -0.02279 0.00000 -0.02277 1.02436 D10 -0.16942 -0.00082 -0.00914 0.00000 -0.00915 -0.17857 D11 1.98934 0.00333 -0.00255 0.00000 -0.00257 1.98676 D12 -2.20430 0.00226 -0.00202 0.00000 -0.00202 -2.20632 D13 1.90480 -0.00115 0.00709 0.00000 0.00710 1.91190 D14 -1.13277 -0.00286 -0.01286 0.00000 -0.01288 -1.14565 D15 0.94901 -0.00127 -0.02352 0.00000 -0.02352 0.92549 D16 3.08898 -0.00345 -0.02607 0.00000 -0.02607 3.06291 D17 -1.14481 -0.00770 -0.02712 0.00000 -0.02712 -1.17192 D18 3.11571 0.00356 -0.01615 0.00000 -0.01615 3.09955 D19 -1.02751 0.00137 -0.01870 0.00000 -0.01870 -1.04621 D20 1.02189 -0.00287 -0.01975 0.00000 -0.01975 1.00214 D21 -1.15422 0.00110 -0.02278 0.00000 -0.02278 -1.17700 D22 0.98575 -0.00108 -0.02533 0.00000 -0.02533 0.96042 D23 3.03516 -0.00533 -0.02638 0.00000 -0.02638 3.00877 D24 1.03707 0.00452 0.00171 0.00000 0.00171 1.03877 D25 3.13320 0.00446 0.00132 0.00000 0.00132 3.13452 D26 -1.05473 0.00455 0.00044 0.00000 0.00044 -1.05429 D27 -3.11088 0.00013 0.00168 0.00000 0.00168 -3.10920 D28 -1.01475 0.00007 0.00130 0.00000 0.00130 -1.01345 D29 1.08051 0.00015 0.00041 0.00000 0.00041 1.08092 D30 -1.08094 -0.00453 -0.00315 0.00000 -0.00316 -1.08410 D31 1.01519 -0.00459 -0.00354 0.00000 -0.00354 1.01165 D32 3.11045 -0.00450 -0.00442 0.00000 -0.00443 3.10602 D33 1.34527 0.00477 -0.00091 0.00000 -0.00091 1.34436 D34 -0.76817 -0.00152 -0.00540 0.00000 -0.00540 -0.77357 D35 -2.82659 0.00005 0.00096 0.00000 0.00096 -2.82563 D36 1.82687 -0.00137 0.09344 0.00000 0.09344 1.92031 D37 -1.51580 -0.01621 -0.12049 0.00000 -0.12049 -1.63629 Item Value Threshold Converged? Maximum Force 0.027149 0.000450 NO RMS Force 0.004981 0.000300 NO Maximum Displacement 0.354922 0.001800 NO RMS Displacement 0.060005 0.001200 NO Predicted change in Energy=-9.917865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486138 1.474789 1.125637 2 1 0 0.992762 2.446115 1.227966 3 1 0 1.188514 0.863258 1.989686 4 1 0 2.567936 1.617611 1.171510 5 6 0 1.099207 0.811316 -0.152862 6 1 0 0.461662 -1.523330 0.648238 7 6 0 -0.281208 0.887815 -0.719382 8 1 0 -0.300008 0.404570 -1.701480 9 6 0 -1.429472 0.305344 0.135360 10 1 0 -1.407078 0.741674 1.139918 11 6 0 -2.784540 0.551541 -0.515187 12 1 0 -2.828774 0.091249 -1.506370 13 1 0 -3.580874 0.127282 0.098876 14 1 0 -2.960456 1.624612 -0.625429 15 8 0 2.018731 0.045544 -0.740527 16 8 0 1.692936 -1.387082 -0.671079 17 1 0 1.481278 -1.585111 -1.596479 18 1 0 -0.519858 1.949910 -0.875812 19 8 0 -1.335989 -1.110225 0.269098 20 8 0 -0.310126 -1.403012 1.239357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094242 0.000000 3 H 1.099605 1.767476 0.000000 4 H 1.092148 1.780668 1.772362 0.000000 5 C 1.491466 2.142565 2.145038 2.135705 0.000000 6 H 3.204087 4.046559 2.832596 3.817815 2.549273 7 C 2.621478 2.800618 3.082164 3.496526 1.494103 8 H 3.511165 3.797475 4.006345 4.236820 2.126373 9 C 3.293787 3.412317 3.256324 4.333004 2.594860 10 H 2.984687 2.944843 2.733859 4.070503 2.820920 11 C 4.667267 4.571215 4.707092 5.712307 3.909252 12 H 5.240239 5.256056 5.381171 6.214925 4.216576 13 H 5.342717 5.250712 5.183038 6.417124 4.736500 14 H 4.781305 4.442733 4.963108 5.813102 4.167209 15 O 2.410179 3.269605 2.968498 2.535528 1.333147 16 O 3.385448 4.334745 3.521099 3.631658 2.335384 17 H 4.095477 4.946405 4.352104 4.370357 2.823628 18 H 2.873249 2.638204 3.508622 3.719734 2.107232 19 O 3.921779 4.357758 3.637055 4.847274 3.130583 20 O 3.394295 4.063672 2.818669 4.172770 2.971152 6 7 8 9 10 6 H 0.000000 7 C 2.869819 0.000000 8 H 3.133387 1.094713 0.000000 9 C 2.680201 1.545434 2.158591 0.000000 10 H 2.977277 2.178516 3.068026 1.095456 0.000000 11 C 4.024485 2.534057 2.757135 1.523166 2.161695 12 H 4.251607 2.782796 2.555562 2.167754 3.073615 13 H 4.400956 3.483640 3.752633 2.159066 2.487295 14 H 4.821064 2.780299 3.118392 2.159440 2.511775 15 O 2.610460 2.449406 2.535524 3.567181 3.969488 16 O 1.809750 3.012430 2.871162 3.641988 4.173894 17 H 2.466209 3.160858 2.672609 3.878860 4.609165 18 H 3.917844 1.099759 1.765825 2.134119 2.512003 19 O 1.883069 2.466134 2.692776 1.424942 2.047660 20 O 0.979569 3.014198 3.451954 2.321686 2.410990 11 12 13 14 15 11 C 0.000000 12 H 1.093741 0.000000 13 H 1.091429 1.773067 0.000000 14 H 1.092968 1.773302 1.775256 0.000000 15 O 4.835104 4.907842 5.662761 5.224845 0.000000 16 O 4.881634 4.830013 5.540685 5.543143 1.470845 17 H 4.892002 4.625457 5.606416 5.565453 1.918476 18 H 2.685939 3.030398 3.693482 2.474879 3.176374 19 O 2.339845 2.612323 2.569029 3.304301 3.689078 20 O 3.608522 4.014401 3.786857 4.434883 3.382578 16 17 18 19 20 16 O 0.000000 17 H 0.969732 0.000000 18 H 4.009226 4.125565 0.000000 19 O 3.183546 3.412168 3.367687 0.000000 20 O 2.768082 3.359205 3.969889 1.442054 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477227 -1.491294 1.110936 2 1 0 -0.977953 -2.460243 1.207003 3 1 0 -1.185509 -0.884547 1.980356 4 1 0 -2.558203 -1.641289 1.153120 5 6 0 -1.091501 -0.815597 -0.161511 6 1 0 -0.470631 1.516808 0.658978 7 6 0 0.290698 -0.879031 -0.725290 8 1 0 0.308744 -0.388152 -1.703609 9 6 0 1.433240 -0.295901 0.136639 10 1 0 1.411249 -0.740063 1.137769 11 6 0 2.791364 -0.528540 -0.512524 12 1 0 2.835011 -0.060382 -1.500042 13 1 0 3.583552 -0.103988 0.106679 14 1 0 2.974328 -1.599601 -0.630562 15 8 0 -2.014472 -0.051157 -0.745495 16 8 0 -1.697915 1.382923 -0.664292 17 1 0 -1.485343 1.589382 -1.587638 18 1 0 0.536433 -1.938366 -0.889279 19 8 0 1.330484 1.117981 0.280995 20 8 0 0.300513 1.396830 1.251007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1459944 1.1803532 1.0185157 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 510.0374375963 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 = 510.0250079643 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.69D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "24-hp-rs-avtz-15-b59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005492 0.002507 -0.002618 Ang= -0.75 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.009140 -0.003367 0.002933 Ang= 1.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 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) = -497.851565677 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7638, 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 -0.000264796 0.000047794 0.000227668 2 1 0.000784061 -0.002173468 -0.000492680 3 1 0.000248881 0.000984754 -0.002158159 4 1 -0.002290110 -0.000258991 -0.000338655 5 6 0.001787594 -0.001495008 -0.000488594 6 1 -0.004802031 -0.002321927 0.003547579 7 6 -0.000615460 0.000642891 0.000195330 8 1 -0.000135162 0.000744892 0.001824796 9 6 -0.000577846 -0.003858954 -0.001143331 10 1 0.000146080 -0.000368377 -0.001700826 11 6 0.000644917 0.000621885 0.000420588 12 1 0.000444661 0.000823294 0.001948372 13 1 0.001783920 0.000888412 -0.001174218 14 1 0.000480161 -0.002231261 0.000188724 15 8 0.004861337 0.035797537 -0.000261481 16 8 -0.008217091 -0.032588667 -0.004738525 17 1 0.000712571 0.001344140 0.007001404 18 1 0.000647766 -0.002179396 0.000283842 19 8 0.008136304 0.003567174 0.007929552 20 8 -0.003775756 0.002013275 -0.011071387 ------------------------------------------------------------------- Cartesian Forces: Max 0.035797537 RMS 0.006952841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032196848 RMS 0.004210334 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 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00322 0.00391 0.00749 0.00817 Eigenvalues --- 0.00977 0.01288 0.01593 0.02579 0.03786 Eigenvalues --- 0.04323 0.04876 0.05458 0.05623 0.05674 Eigenvalues --- 0.07266 0.07332 0.07593 0.10031 0.13309 Eigenvalues --- 0.14448 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16620 0.18996 Eigenvalues --- 0.20748 0.22706 0.24920 0.24969 0.25474 Eigenvalues --- 0.28183 0.30256 0.32539 0.33065 0.33426 Eigenvalues --- 0.33633 0.33970 0.34018 0.34071 0.34140 Eigenvalues --- 0.34230 0.34320 0.35709 0.38759 0.47088 Eigenvalues --- 0.51036 0.51605 0.574121000.000001000.00000 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=-5.90963471D-03 EMin= 2.47186689D-03 Quartic linear search produced a step of -0.00230. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.08211034 RMS(Int)= 0.00624980 Iteration 2 RMS(Cart)= 0.00668128 RMS(Int)= 0.00007001 Iteration 3 RMS(Cart)= 0.00009012 RMS(Int)= 0.00003649 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003649 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 2.06782 -0.00233 0.00001 -0.01936 -0.01935 2.04847 R2 2.07795 -0.00231 0.00001 -0.01932 -0.01931 2.05864 R3 2.06386 -0.00232 0.00001 -0.01919 -0.01918 2.04468 R4 2.81846 -0.00338 0.00002 -0.03270 -0.03268 2.78578 R5 2.82345 -0.00275 0.00002 -0.03413 -0.03411 2.78934 R6 2.51928 -0.00532 0.00002 -0.02638 -0.02637 2.49292 R7 1.85112 -0.00564 0.00002 -0.03396 -0.03394 1.81718 R8 2.06871 -0.00196 0.00001 -0.01675 -0.01674 2.05197 R9 2.92045 -0.00210 0.00003 -0.04146 -0.04143 2.87902 R10 2.07824 -0.00228 0.00001 -0.01920 -0.01919 2.05906 R11 2.07011 -0.00170 0.00001 -0.01477 -0.01476 2.05535 R12 2.87837 -0.00356 0.00002 -0.03649 -0.03647 2.84190 R13 2.69275 -0.00323 0.00002 -0.03563 -0.03561 2.65714 R14 2.06687 -0.00213 0.00001 -0.01794 -0.01793 2.04894 R15 2.06250 -0.00231 0.00001 -0.01918 -0.01917 2.04333 R16 2.06541 -0.00229 0.00001 -0.01919 -0.01918 2.04623 R17 2.77949 0.03220 0.00000 0.00000 0.00000 2.77949 R18 1.83253 -0.00711 0.00002 -0.03814 -0.03812 1.79441 R19 2.72509 -0.01110 0.00004 -0.07583 -0.07579 2.64930 A1 1.87354 0.00037 0.00000 0.00539 0.00529 1.87884 A2 1.90350 0.00030 0.00000 0.00736 0.00736 1.91086 A3 1.93699 -0.00043 0.00001 -0.00855 -0.00859 1.92840 A4 1.88370 0.00050 -0.00001 0.00973 0.00972 1.89342 A5 1.93474 -0.00071 0.00001 -0.01340 -0.01344 1.92130 A6 1.92960 0.00002 0.00000 0.00037 0.00037 1.92997 A7 2.14354 -0.00177 0.00001 -0.01193 -0.01195 2.13159 A8 2.04255 0.00064 -0.00001 0.01026 0.01022 2.05277 A9 2.09385 0.00115 0.00000 0.00059 0.00057 2.09441 A10 1.91073 0.00005 0.00000 0.00977 0.00982 1.92056 A11 2.04593 0.00251 0.00002 -0.01546 -0.01549 2.03045 A12 1.87955 -0.00156 -0.00001 -0.00383 -0.00397 1.87557 A13 1.89341 -0.00065 0.00000 0.00853 0.00858 1.90199 A14 1.87023 0.00033 -0.00001 0.00563 0.00563 1.87587 A15 1.85608 -0.00084 0.00000 -0.00355 -0.00368 1.85240 A16 1.91970 -0.00051 0.00000 -0.00576 -0.00583 1.91387 A17 1.94321 -0.00244 0.00000 -0.01377 -0.01379 1.92942 A18 1.95798 0.00439 0.00001 0.01185 0.01187 1.96985 A19 1.92353 0.00100 -0.00001 0.00140 0.00130 1.92483 A20 1.88418 -0.00045 0.00000 0.00599 0.00599 1.89017 A21 1.83281 -0.00196 -0.00001 0.00122 0.00127 1.83408 A22 1.93372 -0.00049 0.00001 -0.00881 -0.00882 1.92490 A23 1.92407 -0.00009 0.00000 -0.00206 -0.00207 1.92201 A24 1.92299 -0.00001 0.00000 -0.00307 -0.00308 1.91991 A25 1.89312 0.00030 0.00000 0.00616 0.00614 1.89926 A26 1.89153 0.00019 0.00000 0.00332 0.00329 1.89482 A27 1.89754 0.00013 0.00000 0.00494 0.00493 1.90247 A28 1.96697 -0.00243 0.00002 -0.02987 -0.02985 1.93711 A29 1.77439 0.00056 0.00001 -0.01033 -0.01032 1.76407 A30 1.88759 0.00811 0.00002 0.00151 0.00153 1.88911 A31 1.75119 0.00085 0.00001 -0.00273 -0.00272 1.74846 D1 -0.65851 0.00032 0.00001 0.00002 -0.00001 -0.65852 D2 2.56972 -0.00001 -0.00002 0.01431 0.01426 2.58399 D3 1.42183 0.00004 0.00002 -0.00753 -0.00748 1.41434 D4 -1.63312 -0.00029 -0.00002 0.00676 0.00679 -1.62634 D5 -2.77312 0.00022 0.00002 -0.00380 -0.00379 -2.77692 D6 0.45511 -0.00011 -0.00002 0.01049 0.01048 0.46559 D7 3.05212 -0.00038 -0.00005 0.04237 0.04230 3.09442 D8 -1.06574 0.00072 -0.00004 0.05045 0.05035 -1.01539 D9 1.02436 0.00007 -0.00004 0.03263 0.03259 1.05696 D10 -0.17857 -0.00007 -0.00002 0.02811 0.02813 -0.15043 D11 1.98676 0.00103 0.00000 0.03619 0.03618 2.02294 D12 -2.20632 0.00038 0.00000 0.01837 0.01843 -2.18790 D13 1.91190 -0.00097 0.00001 -0.02802 -0.02807 1.88383 D14 -1.14565 -0.00114 -0.00002 -0.01349 -0.01345 -1.15909 D15 0.92549 -0.00053 -0.00004 -0.04431 -0.04435 0.88114 D16 3.06291 -0.00128 -0.00005 -0.05589 -0.05586 3.00705 D17 -1.17192 -0.00250 -0.00005 -0.05574 -0.05577 -1.22769 D18 3.09955 0.00089 -0.00003 -0.03550 -0.03557 3.06398 D19 -1.04621 0.00015 -0.00003 -0.04708 -0.04708 -1.09329 D20 1.00214 -0.00108 -0.00003 -0.04693 -0.04699 0.95515 D21 -1.17700 0.00053 -0.00004 -0.02668 -0.02678 -1.20378 D22 0.96042 -0.00021 -0.00004 -0.03826 -0.03829 0.92213 D23 3.00877 -0.00144 -0.00005 -0.03811 -0.03820 2.97058 D24 1.03877 0.00144 0.00000 0.00795 0.00796 1.04674 D25 3.13452 0.00143 0.00000 0.00861 0.00862 -3.14004 D26 -1.05429 0.00152 0.00000 0.01146 0.01146 -1.04283 D27 -3.10920 -0.00018 0.00000 -0.00781 -0.00781 -3.11701 D28 -1.01345 -0.00019 0.00000 -0.00715 -0.00715 -1.02060 D29 1.08092 -0.00010 0.00000 -0.00430 -0.00431 1.07661 D30 -1.08410 -0.00129 -0.00001 0.00052 0.00051 -1.08359 D31 1.01165 -0.00129 -0.00001 0.00117 0.00117 1.01282 D32 3.10602 -0.00120 -0.00001 0.00403 0.00401 3.11003 D33 1.34436 0.00122 0.00000 0.00853 0.00855 1.35291 D34 -0.77357 -0.00059 -0.00001 0.00425 0.00420 -0.76937 D35 -2.82563 -0.00054 0.00000 -0.00081 -0.00080 -2.82642 D36 1.92031 -0.00147 0.00016 -0.19444 -0.19428 1.72603 D37 -1.63629 -0.00547 -0.00021 -0.21864 -0.21885 -1.85514 Item Value Threshold Converged? Maximum Force 0.011104 0.000450 NO RMS Force 0.002425 0.000300 NO Maximum Displacement 0.399860 0.001800 NO RMS Displacement 0.083756 0.001200 NO Predicted change in Energy=-3.172243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429902 1.486033 1.107229 2 1 0 0.898016 2.425997 1.200121 3 1 0 1.132086 0.854003 1.943055 4 1 0 2.494716 1.665636 1.175324 5 6 0 1.095957 0.828111 -0.169015 6 1 0 0.377466 -1.734926 0.596526 7 6 0 -0.265171 0.865283 -0.738827 8 1 0 -0.279697 0.361897 -1.700842 9 6 0 -1.378707 0.299224 0.133355 10 1 0 -1.325097 0.739339 1.126529 11 6 0 -2.722648 0.569711 -0.484929 12 1 0 -2.785055 0.109937 -1.464888 13 1 0 -3.507569 0.166682 0.140084 14 1 0 -2.871983 1.636571 -0.594519 15 8 0 2.031377 0.095788 -0.742570 16 8 0 1.717441 -1.337249 -0.636572 17 1 0 1.342572 -1.505645 -1.492596 18 1 0 -0.518444 1.910695 -0.912622 19 8 0 -1.311603 -1.099008 0.265881 20 8 0 -0.302778 -1.404209 1.190318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084004 0.000000 3 H 1.089385 1.754396 0.000000 4 H 1.081999 1.768675 1.762078 0.000000 5 C 1.474171 2.113517 2.112538 2.113107 0.000000 6 H 3.426809 4.236577 3.014158 4.047416 2.769738 7 C 2.581962 2.747427 3.024061 3.452754 1.476054 8 H 3.474432 3.750081 3.938691 4.203502 2.110989 9 C 3.200817 3.293118 3.144340 4.237473 2.548551 10 H 2.854460 2.791499 2.591835 3.930824 2.747329 11 C 4.540736 4.403907 4.564526 5.583760 3.840353 12 H 5.125943 5.102100 5.245160 6.104662 4.154193 13 H 5.201411 5.063335 5.024889 6.272639 4.661060 14 H 4.628696 4.249332 4.804608 5.651074 4.071757 15 O 2.390881 3.238585 2.931927 2.521393 1.319195 16 O 3.330832 4.266957 3.434923 3.592274 2.300791 17 H 3.964449 4.786039 4.173241 4.301424 2.694273 18 H 2.838343 2.595300 3.463487 3.674058 2.081160 19 O 3.860848 4.263904 3.549476 4.791492 3.114364 20 O 3.370843 4.014036 2.779383 4.153329 2.964372 6 7 8 9 10 6 H 0.000000 7 C 2.992865 0.000000 8 H 3.179062 1.085855 0.000000 9 C 2.726983 1.523511 2.139166 0.000000 10 H 3.049854 2.149153 3.037985 1.087644 0.000000 11 C 4.011434 2.488176 2.736721 1.503867 2.139794 12 H 4.201725 2.729016 2.529027 2.137294 3.040241 13 H 4.349477 3.431279 3.721059 2.132995 2.462558 14 H 4.831615 2.722348 3.093330 2.132644 2.481912 15 O 2.807154 2.422039 2.515982 3.526656 3.895332 16 O 1.863924 2.965190 2.829899 3.585661 4.083844 17 H 2.312668 2.962145 2.482506 3.647825 4.360760 18 H 4.046077 1.089605 1.754157 2.104984 2.486142 19 O 1.834849 2.441904 2.658396 1.406100 2.029880 20 O 0.961610 2.978860 3.387989 2.275187 2.375711 11 12 13 14 15 11 C 0.000000 12 H 1.084254 0.000000 13 H 1.081284 1.761018 0.000000 14 H 1.082820 1.759463 1.761870 0.000000 15 O 4.784531 4.870315 5.609281 5.141874 0.000000 16 O 4.834655 4.801347 5.492334 5.468838 1.470845 17 H 4.674239 4.432627 5.383883 5.333154 1.897783 18 H 2.615277 2.947075 3.617270 2.390707 3.134389 19 O 2.310711 2.574523 2.537728 3.264730 3.690532 20 O 3.543809 3.937570 3.720400 4.362660 3.381468 16 17 18 19 20 16 O 0.000000 17 H 0.949559 0.000000 18 H 3.952787 3.933336 0.000000 19 O 3.169588 3.209710 3.328105 0.000000 20 O 2.724573 3.148888 3.931598 1.401948 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410507 -1.453743 1.143207 2 1 0 -0.878992 -2.392750 1.247228 3 1 0 -1.106519 -0.809108 1.967098 4 1 0 -2.475033 -1.631052 1.221112 5 6 0 -1.084326 -0.816164 -0.145311 6 1 0 -0.358140 1.757671 0.575437 7 6 0 0.272966 -0.863755 -0.723437 8 1 0 0.281653 -0.375434 -1.693256 9 6 0 1.392828 -0.285444 0.132456 10 1 0 1.345330 -0.709972 1.132700 11 6 0 2.732372 -0.567058 -0.490385 12 1 0 2.788775 -0.122677 -1.477782 13 1 0 3.521824 -0.155234 0.123082 14 1 0 2.879876 -1.635665 -0.584317 15 8 0 -2.022760 -0.091801 -0.724029 16 8 0 -1.706648 1.342355 -0.642451 17 1 0 -1.337272 1.496969 -1.503450 18 1 0 0.524003 -1.912035 -0.882584 19 8 0 1.328047 1.114758 0.243612 20 8 0 0.325672 1.435471 1.169812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1970464 1.2193908 1.0412557 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 516.5244336392 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 516.5117253010 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.35D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-15-b59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.012993 -0.005486 0.000440 Ang= 1.62 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7636 S= 0.5068 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) = -497.849163275 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0048 = 0.0000 = 0.0000 = 0.5000 = 0.7635 S= 0.5067 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7635, 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 -0.000177171 0.000924934 0.001365497 2 1 -0.001785547 0.004212061 0.001471978 3 1 -0.000638218 -0.001990211 0.003995066 4 1 0.004133323 0.000962465 0.000923618 5 6 0.004887489 0.002396227 -0.001695226 6 1 0.010528741 0.001115033 -0.000561767 7 6 0.001409646 0.001419444 -0.000525590 8 1 -0.000656706 -0.001355924 -0.003808688 9 6 -0.003182944 0.001600031 -0.001029030 10 1 -0.000194659 0.001435931 0.003778339 11 6 -0.002850369 0.001005081 0.000178639 12 1 -0.001072029 -0.001628279 -0.003930962 13 1 -0.004081539 -0.001474674 0.001874291 14 1 -0.001490318 0.004063152 -0.000746909 15 8 0.008364404 0.031576366 -0.002913516 16 8 -0.000118642 -0.037271473 0.009941585 17 1 -0.003731357 -0.003886915 -0.013689480 18 1 -0.000964062 0.004058165 -0.001849571 19 8 -0.009543211 -0.001608167 -0.005317953 20 8 0.001163168 -0.005553247 0.012539679 ------------------------------------------------------------------- Cartesian Forces: Max 0.037271473 RMS 0.007575562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040647881 RMS 0.006781373 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 2 1 4 3 DE= 2.40D-03 DEPred=-3.17D-03 R=-7.57D-01 Trust test=-7.57D-01 RLast= 3.66D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67987. Iteration 1 RMS(Cart)= 0.05573702 RMS(Int)= 0.00288448 Iteration 2 RMS(Cart)= 0.00306410 RMS(Int)= 0.00001204 Iteration 3 RMS(Cart)= 0.00001490 RMS(Int)= 0.00000795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000795 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 2.04847 0.00466 0.01315 0.00000 0.01315 2.06162 R2 2.05864 0.00440 0.01313 0.00000 0.01313 2.07177 R3 2.04468 0.00429 0.01304 0.00000 0.01304 2.05772 R4 2.78578 0.00890 0.02222 0.00000 0.02222 2.80800 R5 2.78934 0.00993 0.02319 0.00000 0.02319 2.81253 R6 2.49292 0.01142 0.01793 0.00000 0.01793 2.51084 R7 1.81718 0.00741 0.02307 0.00000 0.02307 1.84025 R8 2.05197 0.00401 0.01138 0.00000 0.01138 2.06335 R9 2.87902 0.01211 0.02817 0.00000 0.02817 2.90718 R10 2.05906 0.00441 0.01305 0.00000 0.01305 2.07210 R11 2.05535 0.00402 0.01004 0.00000 0.01004 2.06539 R12 2.84190 0.00992 0.02479 0.00000 0.02479 2.86669 R13 2.65714 0.00674 0.02421 0.00000 0.02421 2.68135 R14 2.04894 0.00431 0.01219 0.00000 0.01219 2.06113 R15 2.04333 0.00460 0.01303 0.00000 0.01303 2.05636 R16 2.04623 0.00428 0.01304 0.00000 0.01304 2.05927 R17 2.77949 0.04065 0.00000 0.00000 0.00000 2.77949 R18 1.79441 0.01450 0.02592 0.00000 0.02592 1.82032 R19 2.64930 0.01728 0.05153 0.00000 0.05153 2.70083 A1 1.87884 -0.00101 -0.00360 0.00000 -0.00358 1.87526 A2 1.91086 -0.00097 -0.00500 0.00000 -0.00500 1.90586 A3 1.92840 0.00143 0.00584 0.00000 0.00585 1.93425 A4 1.89342 -0.00097 -0.00661 0.00000 -0.00661 1.88681 A5 1.92130 0.00099 0.00914 0.00000 0.00915 1.93045 A6 1.92997 0.00043 -0.00025 0.00000 -0.00025 1.92971 A7 2.13159 -0.00001 0.00812 0.00000 0.00813 2.13972 A8 2.05277 0.00094 -0.00695 0.00000 -0.00694 2.04583 A9 2.09441 -0.00084 -0.00038 0.00000 -0.00038 2.09403 A10 1.92056 -0.00422 -0.00668 0.00000 -0.00669 1.91387 A11 2.03045 0.00609 0.01053 0.00000 0.01054 2.04099 A12 1.87557 0.00102 0.00270 0.00000 0.00273 1.87831 A13 1.90199 0.00016 -0.00583 0.00000 -0.00584 1.89614 A14 1.87587 0.00019 -0.00383 0.00000 -0.00383 1.87204 A15 1.85240 -0.00353 0.00250 0.00000 0.00253 1.85493 A16 1.91387 0.00151 0.00397 0.00000 0.00398 1.91785 A17 1.92942 -0.00081 0.00938 0.00000 0.00938 1.93880 A18 1.96985 -0.00079 -0.00807 0.00000 -0.00807 1.96178 A19 1.92483 -0.00080 -0.00088 0.00000 -0.00086 1.92397 A20 1.89017 -0.00216 -0.00407 0.00000 -0.00407 1.88610 A21 1.83408 0.00301 -0.00087 0.00000 -0.00088 1.83320 A22 1.92490 0.00074 0.00600 0.00000 0.00600 1.93090 A23 1.92201 0.00116 0.00140 0.00000 0.00141 1.92341 A24 1.91991 0.00100 0.00210 0.00000 0.00210 1.92201 A25 1.89926 -0.00106 -0.00418 0.00000 -0.00417 1.89509 A26 1.89482 -0.00086 -0.00224 0.00000 -0.00223 1.89259 A27 1.90247 -0.00104 -0.00335 0.00000 -0.00335 1.89912 A28 1.93711 0.02196 0.02030 0.00000 0.02030 1.95741 A29 1.76407 0.00148 0.00701 0.00000 0.00701 1.77109 A30 1.88911 -0.00252 -0.00104 0.00000 -0.00104 1.88808 A31 1.74846 0.01044 0.00185 0.00000 0.00185 1.75031 D1 -0.65852 0.00052 0.00001 0.00000 0.00002 -0.65850 D2 2.58399 -0.00054 -0.00970 0.00000 -0.00969 2.57430 D3 1.41434 0.00079 0.00509 0.00000 0.00508 1.41943 D4 -1.62634 -0.00027 -0.00462 0.00000 -0.00463 -1.63096 D5 -2.77692 0.00050 0.00258 0.00000 0.00258 -2.77433 D6 0.46559 -0.00057 -0.00712 0.00000 -0.00713 0.45846 D7 3.09442 0.00118 -0.02876 0.00000 -0.02875 3.06566 D8 -1.01539 0.00257 -0.03423 0.00000 -0.03421 -1.04960 D9 1.05696 0.00264 -0.02216 0.00000 -0.02216 1.03480 D10 -0.15043 0.00237 -0.01913 0.00000 -0.01913 -0.16957 D11 2.02294 0.00376 -0.02460 0.00000 -0.02460 1.99835 D12 -2.18790 0.00383 -0.01253 0.00000 -0.01254 -2.20044 D13 1.88383 0.00485 0.01909 0.00000 0.01910 1.90293 D14 -1.15909 0.00376 0.00914 0.00000 0.00913 -1.14996 D15 0.88114 0.00271 0.03015 0.00000 0.03015 0.91129 D16 3.00705 0.00219 0.03798 0.00000 0.03796 3.04501 D17 -1.22769 0.00493 0.03791 0.00000 0.03791 -1.18978 D18 3.06398 0.00181 0.02418 0.00000 0.02419 3.08818 D19 -1.09329 0.00128 0.03201 0.00000 0.03200 -1.06129 D20 0.95515 0.00402 0.03194 0.00000 0.03195 0.98710 D21 -1.20378 0.00027 0.01821 0.00000 0.01822 -1.18556 D22 0.92213 -0.00025 0.02603 0.00000 0.02603 0.94816 D23 2.97058 0.00249 0.02597 0.00000 0.02598 2.99655 D24 1.04674 -0.00011 -0.00541 0.00000 -0.00541 1.04132 D25 -3.14004 -0.00021 -0.00586 0.00000 -0.00586 3.13728 D26 -1.04283 -0.00013 -0.00779 0.00000 -0.00779 -1.05062 D27 -3.11701 0.00072 0.00531 0.00000 0.00531 -3.11170 D28 -1.02060 0.00062 0.00486 0.00000 0.00486 -1.01574 D29 1.07661 0.00070 0.00293 0.00000 0.00293 1.07954 D30 -1.08359 -0.00055 -0.00035 0.00000 -0.00035 -1.08394 D31 1.01282 -0.00066 -0.00079 0.00000 -0.00079 1.01203 D32 3.11003 -0.00058 -0.00273 0.00000 -0.00273 3.10731 D33 1.35291 0.00450 -0.00581 0.00000 -0.00582 1.34710 D34 -0.76937 0.00461 -0.00286 0.00000 -0.00285 -0.77222 D35 -2.82642 0.00502 0.00054 0.00000 0.00054 -2.82588 D36 1.72603 0.00409 0.13208 0.00000 0.13208 1.85811 D37 -1.85514 0.00885 0.14879 0.00000 0.14879 -1.70635 Item Value Threshold Converged? Maximum Force 0.021965 0.000450 NO RMS Force 0.005226 0.000300 NO Maximum Displacement 0.268048 0.001800 NO RMS Displacement 0.056825 0.001200 NO Predicted change in Energy=-6.366138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467893 1.478921 1.120157 2 1 0 0.962127 2.440491 1.219097 3 1 0 1.169653 0.861171 1.975367 4 1 0 2.544456 1.633453 1.173389 5 6 0 1.098212 0.816608 -0.157601 6 1 0 0.438430 -1.593082 0.628294 7 6 0 -0.275995 0.880497 -0.725564 8 1 0 -0.293372 0.390398 -1.701113 9 6 0 -1.413316 0.303583 0.134898 10 1 0 -1.381012 0.741419 1.135800 11 6 0 -2.764850 0.557519 -0.505511 12 1 0 -2.814801 0.097159 -1.493038 13 1 0 -3.557701 0.140248 0.112074 14 1 0 -2.932170 1.628660 -0.615733 15 8 0 2.022959 0.061128 -0.740255 16 8 0 1.700674 -1.371653 -0.658678 17 1 0 1.435197 -1.560294 -1.565228 18 1 0 -0.519183 1.937285 -0.888011 19 8 0 -1.328421 -1.106470 0.268498 20 8 0 -0.308000 -1.403175 1.224198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090965 0.000000 3 H 1.096333 1.763310 0.000000 4 H 1.088899 1.776841 1.769087 0.000000 5 C 1.485930 2.133263 2.134629 2.128471 0.000000 6 H 3.277030 4.110111 2.893554 3.891401 2.619074 7 C 2.608820 2.783565 3.063544 3.482515 1.488325 8 H 3.499500 3.782431 3.984793 4.226253 2.121460 9 C 3.263973 3.374107 3.220243 4.302439 2.580025 10 H 2.942857 2.895528 2.687956 4.025721 2.797336 11 C 4.626866 4.517767 4.661253 5.671426 3.887341 12 H 5.203798 5.206925 5.337548 6.179941 4.196745 13 H 5.297628 5.190902 5.132199 6.371214 4.712506 14 H 4.732471 4.380778 4.912005 5.761459 4.136822 15 O 2.404031 3.259722 2.956823 2.531047 1.328681 16 O 3.368117 4.313228 3.493663 3.619268 2.324333 17 H 4.055760 4.897197 4.297653 4.350919 2.782919 18 H 2.862046 2.624386 3.494156 3.705074 2.098901 19 O 3.902428 4.327954 3.609071 4.829615 3.125435 20 O 3.386901 4.048088 2.806239 4.166557 2.968879 6 7 8 9 10 6 H 0.000000 7 C 2.908939 0.000000 8 H 3.145769 1.091877 0.000000 9 C 2.696246 1.538416 2.152382 0.000000 10 H 3.002969 2.169119 3.058472 1.092955 0.000000 11 C 4.021393 2.519353 2.750564 1.516988 2.154700 12 H 4.235620 2.765532 2.546937 2.157995 3.062942 13 H 4.386340 3.466871 3.742468 2.150717 2.479395 14 H 4.825782 2.761716 3.110402 2.150859 2.502230 15 O 2.668346 2.440650 2.529241 3.554246 3.945807 16 O 1.816201 2.997312 2.857922 3.623964 4.145119 17 H 2.409597 3.096882 2.609907 3.805061 4.530394 18 H 3.959760 1.096508 1.762097 2.124806 2.503728 19 O 1.867620 2.458414 2.681662 1.418910 2.041978 20 O 0.973820 3.002958 3.431409 2.306799 2.399678 11 12 13 14 15 11 C 0.000000 12 H 1.090704 0.000000 13 H 1.088181 1.769221 0.000000 14 H 1.089720 1.768880 1.770978 0.000000 15 O 4.819194 4.896111 5.645927 5.198650 0.000000 16 O 4.866834 4.821108 5.525433 5.519689 1.470845 17 H 4.821673 4.562329 5.534818 5.490434 1.911820 18 H 2.663284 3.003661 3.669074 2.447833 3.162955 19 O 2.330511 2.600203 2.558997 3.291628 3.689528 20 O 3.587803 3.989790 3.765571 4.411761 3.381809 16 17 18 19 20 16 O 0.000000 17 H 0.963274 0.000000 18 H 3.991170 4.063408 0.000000 19 O 3.178898 3.347550 3.355119 0.000000 20 O 2.753360 3.293072 3.957866 1.429215 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455467 -1.479873 1.121709 2 1 0 -0.945555 -2.439255 1.220603 3 1 0 -1.159629 -0.860759 1.976767 4 1 0 -2.531342 -1.639013 1.175273 5 6 0 -1.089003 -0.816118 -0.156227 6 1 0 -0.439327 1.596462 0.629220 7 6 0 0.285300 -0.874176 -0.724585 8 1 0 0.300291 -0.384112 -1.700191 9 6 0 1.420389 -0.292300 0.135483 10 1 0 1.390254 -0.730164 1.136441 11 6 0 2.772812 -0.540508 -0.505294 12 1 0 2.820500 -0.080044 -1.492884 13 1 0 3.564047 -0.119776 0.112015 14 1 0 2.944690 -1.610934 -0.615452 15 8 0 -2.017150 -0.064672 -0.738690 16 8 0 -1.700986 1.369487 -0.657358 17 1 0 -1.436585 1.559167 -1.564007 18 1 0 0.532969 -1.929930 -0.886992 19 8 0 1.329489 1.117391 0.268959 20 8 0 0.308085 1.409821 1.224927 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1621419 1.1927243 1.0257193 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 512.0964347857 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 = 512.0839063185 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.58D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "24-hp-rs-avtz-15-b59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004236 -0.001706 0.000013 Ang= 0.52 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.008753 0.003775 -0.000431 Ang= -1.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7637 S= 0.5068 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) = -497.852283464 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7637 S= 0.5068 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7637, 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 -0.000279544 0.000274520 0.000523182 2 1 0.000044236 -0.000146462 0.000123300 3 1 -0.000029606 0.000064929 -0.000231097 4 1 -0.000255096 0.000081240 0.000030078 5 6 0.002774633 -0.000282074 -0.000835164 6 1 0.000491620 -0.000196158 0.002007227 7 6 0.000030964 0.000860060 0.000094974 8 1 -0.000303363 0.000105431 0.000039423 9 6 -0.001380073 -0.002185421 -0.001146768 10 1 0.000019395 0.000195481 0.000026812 11 6 -0.000350402 0.000731643 0.000346578 12 1 -0.000013370 0.000050495 0.000091762 13 1 -0.000055682 0.000119596 -0.000243065 14 1 -0.000170942 -0.000256494 -0.000113241 15 8 0.005672875 0.034677612 -0.000916379 16 8 -0.006705946 -0.034360276 -0.000129753 17 1 0.000153779 -0.000448573 0.000602728 18 1 0.000162296 -0.000201029 -0.000358539 19 8 0.003071442 0.001734927 0.004044835 20 8 -0.002877216 -0.000819448 -0.003956892 ------------------------------------------------------------------- Cartesian Forces: Max 0.034677612 RMS 0.006504630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035364643 RMS 0.003935841 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 2 1 4 3 5 ITU= 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00384 0.00391 0.00710 0.00817 Eigenvalues --- 0.01054 0.01271 0.02187 0.02979 0.04052 Eigenvalues --- 0.04734 0.05297 0.05499 0.05645 0.05683 Eigenvalues --- 0.07285 0.07374 0.07735 0.09985 0.13271 Eigenvalues --- 0.15411 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16230 0.18215 0.19375 Eigenvalues --- 0.22737 0.23702 0.24920 0.25237 0.28017 Eigenvalues --- 0.30132 0.32533 0.33025 0.33426 0.33613 Eigenvalues --- 0.33953 0.34018 0.34068 0.34132 0.34228 Eigenvalues --- 0.34317 0.35526 0.35564 0.39148 0.48741 Eigenvalues --- 0.50927 0.53163 0.584641000.000001000.00000 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=-1.47144222D-03 EMin= 2.61303709D-03 Quartic linear search produced a step of 0.01499. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.992 Iteration 1 RMS(Cart)= 0.13812977 RMS(Int)= 0.00426578 Iteration 2 RMS(Cart)= 0.00683369 RMS(Int)= 0.00003378 Iteration 3 RMS(Cart)= 0.00002350 RMS(Int)= 0.00003218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003218 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 2.06162 -0.00014 -0.00009 -0.00724 -0.00733 2.05429 R2 2.07177 -0.00021 -0.00009 -0.00743 -0.00753 2.06424 R3 2.05772 -0.00024 -0.00009 -0.00747 -0.00756 2.05016 R4 2.80800 0.00038 -0.00016 -0.01041 -0.01056 2.79744 R5 2.81253 0.00096 -0.00016 -0.00914 -0.00930 2.80322 R6 2.51084 -0.00034 -0.00013 -0.00994 -0.01007 2.50078 R7 1.84025 -0.00081 -0.00016 -0.01358 -0.01374 1.82651 R8 2.06335 -0.00008 -0.00008 -0.00614 -0.00622 2.05713 R9 2.90718 0.00176 -0.00020 -0.00834 -0.00854 2.89865 R10 2.07210 -0.00018 -0.00009 -0.00730 -0.00739 2.06471 R11 2.06539 0.00010 -0.00007 -0.00491 -0.00498 2.06040 R12 2.86669 0.00060 -0.00018 -0.01086 -0.01103 2.85566 R13 2.68135 -0.00047 -0.00017 -0.01380 -0.01397 2.66738 R14 2.06113 -0.00010 -0.00009 -0.00663 -0.00672 2.05441 R15 2.05636 -0.00014 -0.00009 -0.00719 -0.00728 2.04909 R16 2.05927 -0.00021 -0.00009 -0.00740 -0.00749 2.05178 R17 2.77949 0.03536 0.00000 0.00000 0.00000 2.77949 R18 1.82032 -0.00052 -0.00018 -0.01448 -0.01467 1.80566 R19 2.70083 -0.00280 -0.00036 -0.03412 -0.03448 2.66634 A1 1.87526 -0.00005 0.00003 0.00106 0.00107 1.87633 A2 1.90586 -0.00010 0.00004 0.00237 0.00240 1.90826 A3 1.93425 0.00015 -0.00004 -0.00214 -0.00219 1.93206 A4 1.88681 0.00006 0.00005 0.00388 0.00393 1.89074 A5 1.93045 -0.00023 -0.00006 -0.00636 -0.00643 1.92402 A6 1.92971 0.00016 0.00000 0.00141 0.00141 1.93113 A7 2.13972 -0.00111 -0.00006 -0.00787 -0.00803 2.13170 A8 2.04583 0.00086 0.00005 0.00787 0.00782 2.05365 A9 2.09403 0.00028 0.00000 0.00209 0.00199 2.09603 A10 1.91387 -0.00090 0.00005 0.00249 0.00247 1.91634 A11 2.04099 0.00243 -0.00007 0.00671 0.00660 2.04759 A12 1.87831 -0.00042 -0.00002 -0.00387 -0.00387 1.87443 A13 1.89614 -0.00026 0.00004 0.00580 0.00580 1.90194 A14 1.87204 0.00014 0.00003 -0.00282 -0.00277 1.86927 A15 1.85493 -0.00114 -0.00002 -0.00965 -0.00965 1.84528 A16 1.91785 0.00017 -0.00003 -0.00303 -0.00314 1.91471 A17 1.93880 -0.00139 -0.00007 -0.01016 -0.01029 1.92851 A18 1.96178 0.00166 0.00006 0.01820 0.01828 1.98006 A19 1.92397 0.00022 0.00001 -0.00495 -0.00500 1.91897 A20 1.88610 -0.00075 0.00003 -0.00353 -0.00350 1.88260 A21 1.83320 0.00009 0.00001 0.00368 0.00373 1.83693 A22 1.93090 -0.00010 -0.00004 -0.00403 -0.00407 1.92683 A23 1.92341 0.00029 -0.00001 0.00125 0.00124 1.92466 A24 1.92201 0.00031 -0.00001 0.00097 0.00096 1.92297 A25 1.89509 -0.00013 0.00003 0.00105 0.00108 1.89617 A26 1.89259 -0.00014 0.00002 -0.00005 -0.00003 1.89256 A27 1.89912 -0.00024 0.00002 0.00085 0.00087 1.89999 A28 1.95741 0.00483 -0.00014 0.00866 0.00852 1.96593 A29 1.77109 0.00100 -0.00005 0.00253 0.00248 1.77357 A30 1.88808 0.00396 0.00001 0.01597 0.01598 1.90405 A31 1.75031 0.00351 -0.00001 0.02074 0.02072 1.77104 D1 -0.65850 0.00029 0.00000 0.02067 0.02067 -0.63783 D2 2.57430 -0.00008 0.00007 -0.00593 -0.00587 2.56843 D3 1.41943 0.00018 -0.00004 0.01652 0.01649 1.43592 D4 -1.63096 -0.00019 0.00003 -0.01008 -0.01004 -1.64100 D5 -2.77433 0.00021 -0.00002 0.01817 0.01815 -2.75618 D6 0.45846 -0.00017 0.00005 -0.00843 -0.00838 0.45008 D7 3.06566 0.00018 0.00020 0.07911 0.07934 -3.13818 D8 -1.04960 0.00095 0.00024 0.09438 0.09467 -0.95494 D9 1.03480 0.00073 0.00016 0.08328 0.08347 1.11827 D10 -0.16957 0.00060 0.00013 0.10669 0.10678 -0.06279 D11 1.99835 0.00136 0.00017 0.12196 0.12211 2.12045 D12 -2.20044 0.00114 0.00009 0.11086 0.11091 -2.08952 D13 1.90293 0.00061 -0.00013 0.02322 0.02317 1.92610 D14 -1.14996 0.00032 -0.00006 -0.00209 -0.00224 -1.15220 D15 0.91129 0.00044 -0.00021 0.06638 0.06615 0.97744 D16 3.04501 -0.00009 -0.00027 0.05124 0.05097 3.09599 D17 -1.18978 0.00017 -0.00027 0.06092 0.06062 -1.12917 D18 3.08818 0.00086 -0.00017 0.07983 0.07967 -3.11534 D19 -1.06129 0.00032 -0.00023 0.06468 0.06449 -0.99680 D20 0.98710 0.00059 -0.00023 0.07436 0.07414 1.06124 D21 -1.18556 0.00031 -0.00013 0.07443 0.07430 -1.11126 D22 0.94816 -0.00022 -0.00018 0.05929 0.05912 1.00728 D23 2.99655 0.00005 -0.00018 0.06897 0.06877 3.06532 D24 1.04132 0.00062 0.00004 0.01154 0.01155 1.05287 D25 3.13728 0.00058 0.00004 0.01107 0.01109 -3.13482 D26 -1.05062 0.00067 0.00006 0.01354 0.01357 -1.03705 D27 -3.11170 0.00005 -0.00004 -0.00257 -0.00259 -3.11429 D28 -1.01574 0.00001 -0.00003 -0.00304 -0.00305 -1.01879 D29 1.07954 0.00010 -0.00002 -0.00056 -0.00057 1.07897 D30 -1.08394 -0.00067 0.00000 -0.00707 -0.00707 -1.09100 D31 1.01203 -0.00071 0.00001 -0.00754 -0.00753 1.00449 D32 3.10731 -0.00062 0.00002 -0.00507 -0.00505 3.10226 D33 1.34710 0.00172 0.00004 0.08824 0.08823 1.43533 D34 -0.77222 0.00096 0.00002 0.08290 0.08292 -0.68930 D35 -2.82588 0.00101 0.00000 0.08841 0.08846 -2.73743 D36 1.85811 0.00019 -0.00093 -0.00476 -0.00569 1.85242 D37 -1.70635 -0.00004 -0.00105 -0.05331 -0.05436 -1.76072 Item Value Threshold Converged? Maximum Force 0.004829 0.000450 NO RMS Force 0.001062 0.000300 NO Maximum Displacement 0.643360 0.001800 NO RMS Displacement 0.138568 0.001200 NO Predicted change in Energy=-8.336252D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456816 1.388459 1.128034 2 1 0 0.912014 2.314316 1.294562 3 1 0 1.191267 0.701333 1.934614 4 1 0 2.522538 1.583874 1.183263 5 6 0 1.101212 0.800710 -0.183263 6 1 0 0.371393 -1.554773 0.968745 7 6 0 -0.275170 0.870424 -0.732071 8 1 0 -0.311613 0.374247 -1.700315 9 6 0 -1.411545 0.332863 0.146864 10 1 0 -1.402541 0.841552 1.111201 11 6 0 -2.746581 0.536728 -0.531141 12 1 0 -2.773405 0.009398 -1.481453 13 1 0 -3.547684 0.161755 0.096076 14 1 0 -2.913467 1.592882 -0.719692 15 8 0 2.041849 0.134549 -0.833415 16 8 0 1.779759 -1.311909 -0.882949 17 1 0 1.510992 -1.427733 -1.792540 18 1 0 -0.505919 1.924700 -0.902433 19 8 0 -1.326095 -1.055160 0.388666 20 8 0 -0.423040 -1.284345 1.448287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087085 0.000000 3 H 1.092351 1.757659 0.000000 4 H 1.084897 1.771926 1.765132 0.000000 5 C 1.480339 2.123857 2.122120 2.121535 0.000000 6 H 3.141040 3.920239 2.587491 3.811109 2.721775 7 C 2.593864 2.757077 3.047990 3.464779 1.483401 8 H 3.486478 3.772323 3.946941 4.220264 2.116457 9 C 3.210058 3.262253 3.179065 4.256309 2.577171 10 H 2.911239 2.749512 2.724979 3.995307 2.818880 11 C 4.598571 4.458512 4.649053 5.639088 3.872495 12 H 5.158101 5.157637 5.278912 6.134061 4.162226 13 H 5.254975 5.094977 5.111656 6.328665 4.700907 14 H 4.749237 4.383148 4.968807 5.759468 4.127098 15 O 2.400383 3.249031 2.950716 2.529545 1.323354 16 O 3.382356 4.317875 3.512568 3.634077 2.326617 17 H 4.057540 4.887935 4.304280 4.352977 2.779146 18 H 2.874489 2.643695 3.525040 3.692946 2.088883 19 O 3.776577 4.145256 3.436908 4.733695 3.108565 20 O 3.283337 3.841401 2.604884 4.119873 3.054955 6 7 8 9 10 6 H 0.000000 7 C 3.031897 0.000000 8 H 3.363257 1.088584 0.000000 9 C 2.723513 1.533899 2.150263 0.000000 10 H 2.984880 2.160891 3.051740 1.090318 0.000000 11 C 4.042993 2.501919 2.706000 1.511149 2.143980 12 H 4.282505 2.746655 2.498287 2.147256 3.048541 13 H 4.366599 3.449258 3.707334 2.143583 2.468652 14 H 4.852716 2.735454 3.035842 2.143440 2.489892 15 O 2.981948 2.433179 2.519475 3.595303 4.018110 16 O 2.339070 3.001345 2.808032 3.734998 4.329095 17 H 2.989903 3.097821 2.564669 3.924565 4.697877 18 H 4.046939 1.092597 1.754502 2.110717 2.455985 19 O 1.862141 2.463406 2.726943 1.411516 2.031113 20 O 0.966548 3.069015 3.560482 2.299175 2.364845 11 12 13 14 15 11 C 0.000000 12 H 1.087147 0.000000 13 H 1.084330 1.763892 0.000000 14 H 1.085755 1.762759 1.765171 0.000000 15 O 4.814788 4.860276 5.666354 5.166703 0.000000 16 O 4.901936 4.778636 5.613539 5.521850 1.470845 17 H 4.855632 4.529700 5.628814 5.463603 1.908521 18 H 2.661746 3.024093 3.654768 2.437167 3.114567 19 O 2.323345 2.593325 2.549892 3.280294 3.775174 20 O 3.554333 3.972576 3.699065 4.379588 3.646245 16 17 18 19 20 16 O 0.000000 17 H 0.955514 0.000000 18 H 3.962366 4.012360 0.000000 19 O 3.365895 3.597990 3.349506 0.000000 20 O 3.207451 3.776771 3.978784 1.410968 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379547 -1.228331 1.350476 2 1 0 -0.826786 -2.136843 1.575897 3 1 0 -1.062497 -0.465055 2.064702 4 1 0 -2.439962 -1.408596 1.491981 5 6 0 -1.106534 -0.779539 -0.033524 6 1 0 -0.301675 1.674763 0.824767 7 6 0 0.232328 -0.915597 -0.657555 8 1 0 0.208337 -0.520537 -1.671639 9 6 0 1.422796 -0.300739 0.089159 10 1 0 1.473905 -0.708862 1.098919 11 6 0 2.712022 -0.583029 -0.646899 12 1 0 2.679614 -0.155081 -1.645748 13 1 0 3.551733 -0.152773 -0.112543 14 1 0 2.864989 -1.654166 -0.737069 15 8 0 -2.085294 -0.175279 -0.687867 16 8 0 -1.824557 1.256542 -0.900681 17 1 0 -1.613589 1.277316 -1.832382 18 1 0 0.450182 -1.983532 -0.733858 19 8 0 1.354993 1.105295 0.193318 20 8 0 0.521027 1.448039 1.278609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1240305 1.1270494 1.0374425 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 509.2682220459 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 = 509.2556731157 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-15-b59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998633 0.046480 -0.023516 0.004242 Ang= 5.99 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7640 S= 0.5070 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) = -497.848811782 A.U. after 15 cycles NFock= 15 Conv=0.81D-08 -V/T= 2.0053 = 0.0000 = 0.0000 = 0.5000 = 0.7636 S= 0.5068 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7636, 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 0.001069751 -0.000269326 0.000679129 2 1 -0.001124814 0.002087445 0.000966688 3 1 -0.000382582 -0.000132169 0.002525407 4 1 0.002395670 0.000782238 0.000333588 5 6 0.000857375 -0.001391315 -0.000800583 6 1 0.001177215 -0.001167804 -0.001085344 7 6 -0.000161338 -0.000913111 0.000036731 8 1 -0.000202617 -0.001063136 -0.001560377 9 6 -0.000441309 0.003303869 -0.000164678 10 1 0.000114041 0.000899837 0.001735022 11 6 -0.001397726 0.000093549 -0.000022887 12 1 -0.000544368 -0.001063520 -0.002056967 13 1 -0.002109528 -0.000728756 0.001115638 14 1 -0.000527828 0.002204410 -0.000659266 15 8 0.008609439 0.030766684 -0.001240860 16 8 -0.006708885 -0.030271446 0.010149885 17 1 -0.002083850 -0.000725129 -0.006833199 18 1 -0.000869530 0.002845397 -0.001377205 19 8 -0.004202749 -0.003128953 -0.003442234 20 8 0.006533633 -0.002128766 0.001701511 ------------------------------------------------------------------- Cartesian Forces: Max 0.030766684 RMS 0.006199065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031936434 RMS 0.004742391 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 DE= 3.47D-03 DEPred=-8.34D-04 R=-4.16D+00 Trust test=-4.16D+00 RLast= 3.65D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90689. Iteration 1 RMS(Cart)= 0.12417031 RMS(Int)= 0.00341329 Iteration 2 RMS(Cart)= 0.00576775 RMS(Int)= 0.00000913 Iteration 3 RMS(Cart)= 0.00001858 RMS(Int)= 0.00000272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 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 2.05429 0.00249 0.00665 0.00000 0.00665 2.06094 R2 2.06424 0.00204 0.00683 0.00000 0.00683 2.07107 R3 2.05016 0.00251 0.00686 0.00000 0.00686 2.05702 R4 2.79744 0.00544 0.00958 0.00000 0.00958 2.80702 R5 2.80322 0.00454 0.00844 0.00000 0.00844 2.81166 R6 2.50078 -0.00103 0.00913 0.00000 0.00913 2.50991 R7 1.82651 0.00183 0.01246 0.00000 0.01246 1.83897 R8 2.05713 0.00188 0.00564 0.00000 0.00564 2.06277 R9 2.89865 -0.00001 0.00774 0.00000 0.00774 2.90639 R10 2.06471 0.00314 0.00670 0.00000 0.00670 2.07141 R11 2.06040 0.00196 0.00452 0.00000 0.00452 2.06492 R12 2.85566 0.00484 0.01001 0.00000 0.01001 2.86566 R13 2.66738 0.00605 0.01267 0.00000 0.01267 2.68005 R14 2.05441 0.00233 0.00609 0.00000 0.00609 2.06051 R15 2.04909 0.00246 0.00660 0.00000 0.00660 2.05569 R16 2.05178 0.00234 0.00679 0.00000 0.00679 2.05857 R17 2.77949 0.03194 0.00000 0.00000 0.00000 2.77949 R18 1.80566 0.00718 0.01330 0.00000 0.01330 1.81896 R19 2.66634 0.00593 0.03127 0.00000 0.03127 2.69761 A1 1.87633 -0.00125 -0.00097 0.00000 -0.00097 1.87536 A2 1.90826 -0.00050 -0.00218 0.00000 -0.00218 1.90608 A3 1.93206 0.00027 0.00199 0.00000 0.00199 1.93405 A4 1.89074 -0.00068 -0.00357 0.00000 -0.00357 1.88718 A5 1.92402 0.00206 0.00583 0.00000 0.00583 1.92985 A6 1.93113 0.00003 -0.00128 0.00000 -0.00128 1.92985 A7 2.13170 0.00148 0.00728 0.00000 0.00729 2.13898 A8 2.05365 -0.00068 -0.00709 0.00000 -0.00708 2.04657 A9 2.09603 -0.00088 -0.00181 0.00000 -0.00180 2.09423 A10 1.91634 0.00439 -0.00224 0.00000 -0.00224 1.91410 A11 2.04759 -0.00707 -0.00598 0.00000 -0.00598 2.04160 A12 1.87443 0.00015 0.00351 0.00000 0.00351 1.87794 A13 1.90194 -0.00119 -0.00526 0.00000 -0.00525 1.89669 A14 1.86927 -0.00109 0.00251 0.00000 0.00251 1.87178 A15 1.84528 0.00522 0.00875 0.00000 0.00875 1.85403 A16 1.91471 -0.00113 0.00285 0.00000 0.00285 1.91757 A17 1.92851 0.00625 0.00933 0.00000 0.00934 1.93785 A18 1.98006 -0.00687 -0.01658 0.00000 -0.01658 1.96348 A19 1.91897 -0.00177 0.00454 0.00000 0.00454 1.92351 A20 1.88260 0.00350 0.00317 0.00000 0.00317 1.88577 A21 1.83693 0.00003 -0.00338 0.00000 -0.00338 1.83355 A22 1.92683 0.00052 0.00369 0.00000 0.00369 1.93052 A23 1.92466 0.00048 -0.00113 0.00000 -0.00113 1.92353 A24 1.92297 0.00019 -0.00087 0.00000 -0.00087 1.92210 A25 1.89617 -0.00051 -0.00098 0.00000 -0.00098 1.89519 A26 1.89256 -0.00039 0.00003 0.00000 0.00003 1.89259 A27 1.89999 -0.00032 -0.00079 0.00000 -0.00079 1.89920 A28 1.96593 -0.01372 -0.00772 0.00000 -0.00772 1.95820 A29 1.77357 -0.00024 -0.00225 0.00000 -0.00225 1.77132 A30 1.90405 0.00562 -0.01449 0.00000 -0.01449 1.88956 A31 1.77104 -0.00044 -0.01879 0.00000 -0.01879 1.75224 D1 -0.63783 -0.00077 -0.01874 0.00000 -0.01874 -0.65658 D2 2.56843 0.00051 0.00532 0.00000 0.00532 2.57375 D3 1.43592 -0.00083 -0.01496 0.00000 -0.01496 1.42096 D4 -1.64100 0.00044 0.00911 0.00000 0.00911 -1.63190 D5 -2.75618 -0.00033 -0.01646 0.00000 -0.01646 -2.77264 D6 0.45008 0.00094 0.00760 0.00000 0.00760 0.45768 D7 -3.13818 -0.00121 -0.07195 0.00000 -0.07195 3.07305 D8 -0.95494 -0.00464 -0.08585 0.00000 -0.08586 -1.04079 D9 1.11827 -0.00230 -0.07570 0.00000 -0.07570 1.04257 D10 -0.06279 -0.00250 -0.09684 0.00000 -0.09683 -0.15962 D11 2.12045 -0.00594 -0.11074 0.00000 -0.11074 2.00972 D12 -2.08952 -0.00359 -0.10059 0.00000 -0.10058 -2.19011 D13 1.92610 -0.00324 -0.02102 0.00000 -0.02102 1.90508 D14 -1.15220 -0.00208 0.00203 0.00000 0.00204 -1.15017 D15 0.97744 -0.00232 -0.05999 0.00000 -0.05999 0.91745 D16 3.09599 -0.00122 -0.04623 0.00000 -0.04623 3.04976 D17 -1.12917 -0.00136 -0.05497 0.00000 -0.05497 -1.18413 D18 -3.11534 -0.00292 -0.07225 0.00000 -0.07225 3.09559 D19 -0.99680 -0.00183 -0.05849 0.00000 -0.05849 -1.05529 D20 1.06124 -0.00196 -0.06723 0.00000 -0.06723 0.99400 D21 -1.11126 -0.00208 -0.06738 0.00000 -0.06738 -1.17864 D22 1.00728 -0.00098 -0.05362 0.00000 -0.05362 0.95366 D23 3.06532 -0.00112 -0.06236 0.00000 -0.06236 3.00296 D24 1.05287 -0.00204 -0.01048 0.00000 -0.01048 1.04240 D25 -3.13482 -0.00203 -0.01006 0.00000 -0.01005 3.13832 D26 -1.03705 -0.00200 -0.01231 0.00000 -0.01231 -1.04936 D27 -3.11429 -0.00055 0.00235 0.00000 0.00235 -3.11194 D28 -1.01879 -0.00054 0.00277 0.00000 0.00277 -1.01603 D29 1.07897 -0.00051 0.00051 0.00000 0.00051 1.07949 D30 -1.09100 0.00271 0.00641 0.00000 0.00641 -1.08459 D31 1.00449 0.00272 0.00683 0.00000 0.00683 1.01132 D32 3.10226 0.00275 0.00458 0.00000 0.00458 3.10684 D33 1.43533 -0.00737 -0.08002 0.00000 -0.08002 1.35531 D34 -0.68930 -0.00397 -0.07520 0.00000 -0.07520 -0.76450 D35 -2.73743 -0.00360 -0.08022 0.00000 -0.08022 -2.81765 D36 1.85242 -0.00015 0.00516 0.00000 0.00516 1.85758 D37 -1.76072 -0.00128 0.04930 0.00000 0.04930 -1.71141 Item Value Threshold Converged? Maximum Force 0.013722 0.000450 NO RMS Force 0.003300 0.000300 NO Maximum Displacement 0.582982 0.001800 NO RMS Displacement 0.125643 0.001200 NO Predicted change in Energy=-1.225833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466736 1.470813 1.121017 2 1 0 0.957201 2.429294 1.226397 3 1 0 1.171543 0.846376 1.971942 4 1 0 2.542358 1.629235 1.174215 5 6 0 1.098427 0.815319 -0.160043 6 1 0 0.433029 -1.591018 0.660244 7 6 0 -0.276010 0.879734 -0.726190 8 1 0 -0.295185 0.389078 -1.701083 9 6 0 -1.413259 0.306443 0.136035 10 1 0 -1.383126 0.750976 1.133781 11 6 0 -2.763280 0.555881 -0.508035 12 1 0 -2.811069 0.089186 -1.492324 13 1 0 -3.556905 0.142545 0.110570 14 1 0 -2.930584 1.625870 -0.625583 15 8 0 2.024837 0.067960 -0.749358 16 8 0 1.708280 -1.366736 -0.679892 17 1 0 1.442578 -1.548585 -1.586996 18 1 0 -0.518050 1.936299 -0.889339 19 8 0 -1.328274 -1.101914 0.279771 20 8 0 -0.318467 -1.392888 1.245910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090603 0.000000 3 H 1.095963 1.762785 0.000000 4 H 1.088527 1.776384 1.768720 0.000000 5 C 1.485409 2.132387 2.133464 2.127826 0.000000 6 H 3.264303 4.093678 2.864759 3.883744 2.627944 7 C 2.607434 2.781105 3.062097 3.480875 1.487866 8 H 3.498394 3.781678 3.981396 4.225751 2.120999 9 C 3.258883 3.363698 3.216097 4.298197 2.579764 10 H 2.939395 2.881399 2.690344 4.022735 2.799326 11 C 4.624278 4.512196 4.660204 5.668496 3.886024 12 H 5.199813 5.202635 5.332510 6.175869 4.193614 13 H 5.293606 5.181838 5.130136 6.367306 4.711472 14 H 4.734034 4.380661 4.917539 5.761283 4.136018 15 O 2.403701 3.258735 2.956267 2.530917 1.328185 16 O 3.369466 4.313687 3.495449 3.620668 2.324549 17 H 4.055945 4.896355 4.298294 4.351132 2.782567 18 H 2.863142 2.625976 3.497082 3.703868 2.097967 19 O 3.890849 4.311488 3.592821 4.820892 3.123795 20 O 3.376882 4.029490 2.785956 4.162053 2.976655 6 7 8 9 10 6 H 0.000000 7 C 2.920539 0.000000 8 H 3.166535 1.091570 0.000000 9 C 2.698877 1.537995 2.152190 0.000000 10 H 3.001265 2.168358 3.057947 1.092709 0.000000 11 C 4.023735 2.517734 2.746394 1.516444 2.153705 12 H 4.240378 2.763775 2.542280 2.156995 3.061603 13 H 4.384855 3.465240 3.739209 2.150053 2.478399 14 H 4.828624 2.759276 3.103495 2.150168 2.501085 15 O 2.696857 2.439961 2.528122 3.558272 3.953092 16 O 1.863473 2.997695 2.852996 3.634456 4.163040 17 H 2.463956 3.096976 2.605259 3.816513 4.547000 18 H 3.968341 1.096144 1.761388 2.123493 2.499273 19 O 1.867129 2.458891 2.685910 1.418222 2.040966 20 O 0.973143 3.009284 3.443939 2.306105 2.396294 11 12 13 14 15 11 C 0.000000 12 H 1.090373 0.000000 13 H 1.087823 1.768725 0.000000 14 H 1.089350 1.768310 1.770438 0.000000 15 O 4.818960 4.892692 5.648087 5.196018 0.000000 16 O 4.870404 4.817081 5.533979 5.520661 1.470845 17 H 4.825161 4.559032 5.544049 5.488718 1.911513 18 H 2.663082 3.005554 3.667698 2.446682 3.158570 19 O 2.329842 2.599561 2.558144 3.290572 3.697441 20 O 3.584848 3.988425 3.759525 4.408916 3.406794 16 17 18 19 20 16 O 0.000000 17 H 0.962552 0.000000 18 H 3.988791 4.058966 0.000000 19 O 3.195582 3.370750 3.354701 0.000000 20 O 2.795908 3.339294 3.960128 1.427516 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448847 -1.463136 1.138347 2 1 0 -0.934952 -2.419018 1.246130 3 1 0 -1.151301 -0.832832 1.984111 4 1 0 -2.523518 -1.625462 1.198536 5 6 0 -1.090385 -0.813335 -0.148394 6 1 0 -0.429837 1.600105 0.654769 7 6 0 0.281066 -0.875521 -0.721982 8 1 0 0.292785 -0.390218 -1.699668 9 6 0 1.420913 -0.293010 0.130578 10 1 0 1.398184 -0.732107 1.130923 11 6 0 2.768237 -0.540743 -0.519768 12 1 0 2.808610 -0.079341 -1.506880 13 1 0 3.563718 -0.120879 0.092018 14 1 0 2.939086 -1.610707 -0.632343 15 8 0 -2.023056 -0.072887 -0.736558 16 8 0 -1.711765 1.363399 -0.676832 17 1 0 -1.451924 1.541243 -1.586425 18 1 0 0.526338 -1.932023 -0.880656 19 8 0 1.331196 1.115782 0.266999 20 8 0 0.325739 1.408170 1.237240 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1580736 1.1864739 1.0269948 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 511.7782307598 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 = 511.7656947111 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.56D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "24-hp-rs-avtz-15-b59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002299 -0.001927 0.000180 Ang= 0.34 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998782 -0.044188 0.021597 -0.004026 Ang= -5.66 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7637 S= 0.5068 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) = -497.852341468 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7637 S= 0.5068 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7637, 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 -0.000186237 0.000218827 0.000543790 2 1 -0.000054881 0.000075139 0.000184951 3 1 -0.000078143 0.000030003 0.000026702 4 1 -0.000009351 0.000138860 0.000056779 5 6 0.002613721 -0.000362289 -0.000851845 6 1 0.000507882 -0.000260778 0.001465472 7 6 -0.000000395 0.000664279 0.000098587 8 1 -0.000289087 0.000000593 -0.000107748 9 6 -0.001251949 -0.001619132 -0.001041583 10 1 0.000025226 0.000249851 0.000189221 11 6 -0.000448582 0.000646149 0.000318824 12 1 -0.000068008 -0.000036780 -0.000113204 13 1 -0.000247365 0.000035677 -0.000121940 14 1 -0.000196168 -0.000031688 -0.000144900 15 8 0.005969974 0.034162066 -0.000968130 16 8 -0.007242265 -0.033772791 0.001466893 17 1 -0.000126575 -0.000515800 0.000006403 18 1 0.000055608 0.000081952 -0.000444635 19 8 0.002363541 0.001293115 0.003462149 20 8 -0.001336946 -0.000997252 -0.004025785 ------------------------------------------------------------------- Cartesian Forces: Max 0.034162066 RMS 0.006396563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035099190 RMS 0.003824022 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 Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 ITU= 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00386 0.00391 0.00816 0.00941 Eigenvalues --- 0.01088 0.02134 0.02355 0.04012 0.04583 Eigenvalues --- 0.04788 0.05487 0.05646 0.05680 0.06471 Eigenvalues --- 0.07289 0.07384 0.07966 0.09990 0.13978 Eigenvalues --- 0.14609 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16111 0.18181 0.20213 Eigenvalues --- 0.22729 0.24546 0.25014 0.27427 0.29930 Eigenvalues --- 0.32426 0.32867 0.33065 0.33426 0.33633 Eigenvalues --- 0.33995 0.34018 0.34071 0.34148 0.34226 Eigenvalues --- 0.34325 0.35252 0.37938 0.46458 0.49650 Eigenvalues --- 0.52442 0.54999 0.727981000.000001000.00000 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=-2.16219226D-04 EMin= 3.02506546D-03 Quartic linear search produced a step of -0.09126. Iteration 1 RMS(Cart)= 0.01284440 RMS(Int)= 0.00010728 Iteration 2 RMS(Cart)= 0.00012763 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000812 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 2.06094 0.00011 0.00006 -0.00091 -0.00085 2.06009 R2 2.07107 0.00003 0.00006 -0.00118 -0.00112 2.06995 R3 2.05702 0.00001 0.00006 -0.00124 -0.00118 2.05584 R4 2.80702 0.00083 0.00009 0.00069 0.00078 2.80780 R5 2.81166 0.00100 0.00008 0.00148 0.00156 2.81322 R6 2.50991 -0.00113 0.00009 -0.00345 -0.00336 2.50654 R7 1.83897 -0.00044 0.00012 -0.00313 -0.00302 1.83596 R8 2.06277 0.00010 0.00005 -0.00074 -0.00069 2.06208 R9 2.90639 0.00074 0.00007 0.00148 0.00155 2.90794 R10 2.07141 0.00013 0.00006 -0.00087 -0.00080 2.07061 R11 2.06492 0.00027 0.00004 -0.00002 0.00002 2.06495 R12 2.86566 0.00098 0.00009 0.00150 0.00159 2.86725 R13 2.68005 0.00015 0.00012 -0.00231 -0.00219 2.67786 R14 2.06051 0.00012 0.00006 -0.00078 -0.00072 2.05979 R15 2.05569 0.00010 0.00006 -0.00094 -0.00088 2.05481 R16 2.05857 0.00001 0.00006 -0.00122 -0.00116 2.05742 R17 2.77949 0.03510 0.00000 0.00000 0.00000 2.77949 R18 1.81896 0.00013 0.00012 -0.00221 -0.00208 1.81688 R19 2.69761 -0.00206 0.00029 -0.01116 -0.01087 2.68675 A1 1.87536 -0.00014 -0.00001 -0.00114 -0.00115 1.87421 A2 1.90608 -0.00014 -0.00002 -0.00022 -0.00024 1.90584 A3 1.93405 0.00017 0.00002 0.00058 0.00060 1.93465 A4 1.88718 0.00000 -0.00003 0.00092 0.00089 1.88807 A5 1.92985 -0.00006 0.00005 -0.00169 -0.00163 1.92822 A6 1.92985 0.00016 -0.00001 0.00148 0.00147 1.93132 A7 2.13898 -0.00069 0.00007 -0.00460 -0.00457 2.13442 A8 2.04657 0.00086 -0.00007 0.00444 0.00434 2.05090 A9 2.09423 -0.00019 -0.00002 -0.00094 -0.00098 2.09324 A10 1.91410 0.00052 -0.00002 0.00158 0.00156 1.91566 A11 2.04160 -0.00058 -0.00006 -0.00076 -0.00082 2.04079 A12 1.87794 -0.00002 0.00003 0.00131 0.00134 1.87929 A13 1.89669 -0.00028 -0.00005 -0.00259 -0.00264 1.89405 A14 1.87178 -0.00023 0.00002 -0.00279 -0.00277 1.86901 A15 1.85403 0.00060 0.00008 0.00310 0.00318 1.85721 A16 1.91757 -0.00013 0.00003 -0.00319 -0.00316 1.91440 A17 1.93785 0.00041 0.00009 0.00059 0.00067 1.93852 A18 1.96348 -0.00053 -0.00016 0.00059 0.00042 1.96390 A19 1.92351 -0.00026 0.00004 -0.00261 -0.00257 1.92094 A20 1.88577 0.00019 0.00003 -0.00016 -0.00012 1.88565 A21 1.83355 0.00033 -0.00003 0.00501 0.00497 1.83852 A22 1.93052 -0.00004 0.00003 -0.00124 -0.00121 1.92931 A23 1.92353 0.00032 -0.00001 0.00241 0.00240 1.92593 A24 1.92210 0.00028 -0.00001 0.00207 0.00206 1.92416 A25 1.89519 -0.00017 -0.00001 -0.00112 -0.00113 1.89406 A26 1.89259 -0.00017 0.00000 -0.00139 -0.00139 1.89120 A27 1.89920 -0.00025 -0.00001 -0.00083 -0.00084 1.89836 A28 1.95820 0.00046 -0.00007 0.00539 0.00532 1.96352 A29 1.77132 0.00094 -0.00002 0.00614 0.00612 1.77744 A30 1.88956 0.00415 -0.00014 0.01769 0.01755 1.90712 A31 1.75224 0.00277 -0.00018 0.02139 0.02122 1.77346 D1 -0.65658 -0.00004 -0.00018 -0.00106 -0.00124 -0.65782 D2 2.57375 0.00021 0.00005 0.01327 0.01333 2.58708 D3 1.42096 -0.00015 -0.00014 -0.00319 -0.00334 1.41762 D4 -1.63190 0.00010 0.00009 0.01114 0.01124 -1.62066 D5 -2.77264 -0.00008 -0.00015 -0.00217 -0.00233 -2.77498 D6 0.45768 0.00016 0.00007 0.01216 0.01224 0.46992 D7 3.07305 0.00003 -0.00067 0.01042 0.00974 3.08279 D8 -1.04079 -0.00035 -0.00080 0.00765 0.00683 -1.03396 D9 1.04257 0.00004 -0.00071 0.01217 0.01145 1.05402 D10 -0.15962 -0.00017 -0.00091 -0.00403 -0.00493 -0.16455 D11 2.00972 -0.00055 -0.00104 -0.00681 -0.00783 2.00189 D12 -2.19011 -0.00016 -0.00094 -0.00228 -0.00321 -2.19332 D13 1.90508 -0.00047 -0.00020 -0.01335 -0.01357 1.89151 D14 -1.15017 -0.00020 0.00002 0.00081 0.00085 -1.14932 D15 0.91745 -0.00013 -0.00056 -0.00782 -0.00838 0.90908 D16 3.04976 -0.00027 -0.00043 -0.01289 -0.01332 3.03644 D17 -1.18413 0.00007 -0.00052 -0.00580 -0.00631 -1.19045 D18 3.09559 -0.00010 -0.00068 -0.00847 -0.00914 3.08645 D19 -1.05529 -0.00025 -0.00055 -0.01354 -0.01408 -1.06937 D20 0.99400 0.00010 -0.00063 -0.00645 -0.00708 0.98693 D21 -1.17864 -0.00019 -0.00063 -0.01137 -0.01200 -1.19064 D22 0.95366 -0.00034 -0.00050 -0.01645 -0.01695 0.93672 D23 3.00296 0.00001 -0.00058 -0.00935 -0.00994 2.99302 D24 1.04240 -0.00004 -0.00010 0.00515 0.00505 1.04745 D25 3.13832 -0.00008 -0.00009 0.00451 0.00441 -3.14045 D26 -1.04936 0.00001 -0.00012 0.00634 0.00623 -1.04313 D27 -3.11194 -0.00011 0.00002 -0.00027 -0.00025 -3.11219 D28 -1.01603 -0.00014 0.00003 -0.00091 -0.00088 -1.01691 D29 1.07949 -0.00006 0.00000 0.00092 0.00093 1.08041 D30 -1.08459 0.00017 0.00006 0.00100 0.00106 -1.08353 D31 1.01132 0.00013 0.00006 0.00037 0.00043 1.01175 D32 3.10684 0.00022 0.00004 0.00220 0.00224 3.10907 D33 1.35531 -0.00055 -0.00075 0.00065 -0.00010 1.35521 D34 -0.76450 -0.00018 -0.00070 0.00439 0.00368 -0.76082 D35 -2.81765 -0.00014 -0.00075 0.00493 0.00418 -2.81348 D36 1.85758 -0.00001 0.00005 0.01372 0.01377 1.87135 D37 -1.71141 -0.00018 0.00046 0.01892 0.01938 -1.69204 Item Value Threshold Converged? Maximum Force 0.004155 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.049375 0.001800 NO RMS Displacement 0.012842 0.001200 NO Predicted change in Energy=-1.082251D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459394 1.475803 1.119038 2 1 0 0.943653 2.430382 1.224993 3 1 0 1.162224 0.847515 1.965669 4 1 0 2.533048 1.640689 1.179141 5 6 0 1.100803 0.820771 -0.165489 6 1 0 0.441356 -1.605004 0.657264 7 6 0 -0.274754 0.879993 -0.731657 8 1 0 -0.295203 0.384723 -1.703777 9 6 0 -1.409917 0.305179 0.133760 10 1 0 -1.372138 0.748017 1.132013 11 6 0 -2.763883 0.564800 -0.499903 12 1 0 -2.820647 0.100736 -1.484538 13 1 0 -3.556818 0.155183 0.121235 14 1 0 -2.926846 1.635064 -0.615344 15 8 0 2.024551 0.068106 -0.748188 16 8 0 1.712975 -1.367204 -0.669506 17 1 0 1.459032 -1.563904 -1.575711 18 1 0 -0.519159 1.934383 -0.902329 19 8 0 -1.325645 -1.102345 0.274608 20 8 0 -0.321245 -1.419016 1.229761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090155 0.000000 3 H 1.095372 1.761205 0.000000 4 H 1.087903 1.775357 1.768307 0.000000 5 C 1.485821 2.132835 2.132211 2.128761 0.000000 6 H 3.277348 4.105966 2.871658 3.896416 2.645029 7 C 2.605250 2.777895 3.056391 3.480454 1.488694 8 H 3.498192 3.781161 3.975311 4.229382 2.122569 9 C 3.251780 3.353590 3.204048 4.292246 2.580523 10 H 2.923596 2.863893 2.669807 4.006190 2.793607 11 C 4.613779 4.494606 4.644705 5.659876 3.887563 12 H 5.195013 5.190256 5.322111 6.174843 4.199536 13 H 5.282238 5.162272 5.113768 6.357072 4.713666 14 H 4.719380 4.358914 4.899220 5.747230 4.133690 15 O 2.405732 3.262228 2.952305 2.538934 1.326406 16 O 3.368365 4.313078 3.486037 3.624561 2.327235 17 H 4.062203 4.905495 4.294695 4.360292 2.793515 18 H 2.865465 2.628941 3.497677 3.706041 2.099367 19 O 3.887975 4.305009 3.584848 4.819951 3.127252 20 O 3.400428 4.051895 2.807027 4.184656 2.997597 6 7 8 9 10 6 H 0.000000 7 C 2.935494 0.000000 8 H 3.174279 1.091205 0.000000 9 C 2.711100 1.538815 2.150687 0.000000 10 H 3.008464 2.166780 3.055074 1.092722 0.000000 11 C 4.039881 2.519686 2.752475 1.517285 2.152596 12 H 4.258817 2.766883 2.550800 2.156582 3.059982 13 H 4.401248 3.467668 3.744528 2.152172 2.479103 14 H 4.843795 2.759937 3.110238 2.151935 2.501445 15 O 2.698351 2.438491 2.528766 3.553815 3.941438 16 O 1.853074 3.000804 2.858626 3.632431 4.151813 17 H 2.454288 3.113049 2.625051 3.827092 4.548876 18 H 3.985245 1.095719 1.758954 2.126320 2.504713 19 O 1.876535 2.458984 2.680893 1.417062 2.039889 20 O 0.971547 3.022378 3.443806 2.315011 2.410387 11 12 13 14 15 11 C 0.000000 12 H 1.089993 0.000000 13 H 1.087357 1.767320 0.000000 14 H 1.088737 1.766618 1.769028 0.000000 15 O 4.820523 4.900940 5.649351 5.195126 0.000000 16 O 4.878899 4.834548 5.541990 5.526707 1.470845 17 H 4.849923 4.592928 5.567193 5.512860 1.915219 18 H 2.660167 2.999679 3.666144 2.443135 3.158672 19 O 2.334045 2.603273 2.565742 3.293822 3.693221 20 O 3.590786 3.990499 3.765086 4.418255 3.409776 16 17 18 19 20 16 O 0.000000 17 H 0.961449 0.000000 18 H 3.992131 4.074886 0.000000 19 O 3.192916 3.375076 3.355193 0.000000 20 O 2.783514 3.325816 3.978727 1.421766 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436749 -1.466799 1.146678 2 1 0 -0.914261 -2.416886 1.259713 3 1 0 -1.138222 -0.827425 1.984486 4 1 0 -2.508925 -1.637795 1.215470 5 6 0 -1.090517 -0.823603 -0.147187 6 1 0 -0.441356 1.615141 0.644833 7 6 0 0.281764 -0.880326 -0.721501 8 1 0 0.292873 -0.395598 -1.699071 9 6 0 1.418710 -0.288925 0.130292 10 1 0 1.390104 -0.721049 1.133533 11 6 0 2.770252 -0.546905 -0.509190 12 1 0 2.817794 -0.093289 -1.499167 13 1 0 3.564488 -0.125521 0.102341 14 1 0 2.939308 -1.617318 -0.614007 15 8 0 -2.022736 -0.083204 -0.732106 16 8 0 -1.719836 1.354820 -0.671071 17 1 0 -1.472918 1.543197 -1.580978 18 1 0 0.531806 -1.934955 -0.882241 19 8 0 1.326351 1.119495 0.256333 20 8 0 0.326039 1.440245 1.214412 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1515282 1.1900050 1.0235710 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 511.6759178934 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 = 511.6633751453 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.61D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-15-b59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003729 -0.000716 -0.001373 Ang= 0.46 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7637 S= 0.5068 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) = -497.852414036 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7638, 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 -0.000097478 0.000076499 0.000111679 2 1 -0.000187877 0.000288956 0.000040917 3 1 -0.000055419 -0.000275179 0.000361331 4 1 0.000415497 0.000095476 0.000091169 5 6 0.000692182 -0.000713651 -0.000621909 6 1 0.000227851 0.000021269 -0.001377331 7 6 -0.000190897 0.000181699 -0.000184153 8 1 0.000009124 -0.000207809 -0.000336282 9 6 0.000274800 0.000099560 0.000663374 10 1 -0.000017988 0.000274504 0.000459539 11 6 0.000167895 -0.000467356 0.000103847 12 1 -0.000110313 -0.000189938 -0.000398778 13 1 -0.000297934 -0.000187752 0.000211643 14 1 0.000075438 0.000366598 0.000024846 15 8 0.007409249 0.034742087 -0.001860300 16 8 -0.006913114 -0.034458933 0.003239631 17 1 -0.000398270 -0.000043428 -0.001200923 18 1 -0.000009501 0.000301109 -0.000087903 19 8 0.000231077 -0.000822093 -0.000486706 20 8 -0.001224321 0.000918381 0.001246311 ------------------------------------------------------------------- Cartesian Forces: Max 0.034742087 RMS 0.006485055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035323250 RMS 0.003809117 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 2 1 4 3 6 5 7 8 DE= -7.26D-05 DEPred=-1.08D-04 R= 6.71D-01 TightC=F SS= 1.41D+00 RLast= 6.31D-02 DXNew= 8.4090D-02 1.8937D-01 Trust test= 6.71D-01 RLast= 6.31D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00305 0.00389 0.00392 0.00809 0.00938 Eigenvalues --- 0.01115 0.02081 0.02280 0.04032 0.04288 Eigenvalues --- 0.04744 0.05456 0.05644 0.05662 0.05976 Eigenvalues --- 0.07280 0.07387 0.07818 0.09990 0.13884 Eigenvalues --- 0.15888 0.15945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16103 0.17358 0.19385 0.20328 Eigenvalues --- 0.21807 0.24510 0.26006 0.27591 0.29739 Eigenvalues --- 0.31980 0.32556 0.33378 0.33483 0.33706 Eigenvalues --- 0.34016 0.34027 0.34087 0.34200 0.34272 Eigenvalues --- 0.34321 0.36651 0.38760 0.41334 0.50383 Eigenvalues --- 0.51005 0.54722 0.590801000.000001000.00000 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 RFO step: Lambda=-6.46975079D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75317 0.24683 Iteration 1 RMS(Cart)= 0.00855345 RMS(Int)= 0.00017286 Iteration 2 RMS(Cart)= 0.00017626 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000203 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 2.06009 0.00035 0.00021 0.00084 0.00105 2.06115 R2 2.06995 0.00045 0.00028 0.00100 0.00128 2.07123 R3 2.05584 0.00043 0.00029 0.00089 0.00118 2.05702 R4 2.80780 0.00063 -0.00019 0.00238 0.00219 2.80998 R5 2.81322 0.00087 -0.00039 0.00324 0.00285 2.81608 R6 2.50654 -0.00015 0.00083 -0.00096 -0.00013 2.50642 R7 1.83596 0.00099 0.00074 0.00109 0.00183 1.83779 R8 2.06208 0.00039 0.00017 0.00095 0.00112 2.06320 R9 2.90794 0.00074 -0.00038 0.00326 0.00288 2.91082 R10 2.07061 0.00031 0.00020 0.00078 0.00098 2.07159 R11 2.06495 0.00053 -0.00001 0.00148 0.00147 2.06642 R12 2.86725 0.00009 -0.00039 0.00156 0.00116 2.86842 R13 2.67786 -0.00022 0.00054 -0.00046 0.00008 2.67793 R14 2.05979 0.00045 0.00018 0.00108 0.00126 2.06105 R15 2.05481 0.00041 0.00022 0.00096 0.00117 2.05598 R16 2.05742 0.00035 0.00029 0.00072 0.00101 2.05842 R17 2.77949 0.03532 0.00000 0.00000 0.00000 2.77949 R18 1.81688 0.00125 0.00051 0.00178 0.00230 1.81917 R19 2.68675 -0.00100 0.00268 -0.00445 -0.00177 2.68498 A1 1.87421 0.00000 0.00028 -0.00053 -0.00025 1.87396 A2 1.90584 -0.00003 0.00006 -0.00027 -0.00021 1.90562 A3 1.93465 -0.00002 -0.00015 0.00033 0.00018 1.93483 A4 1.88807 -0.00007 -0.00022 -0.00026 -0.00048 1.88759 A5 1.92822 0.00001 0.00040 -0.00037 0.00003 1.92825 A6 1.93132 0.00011 -0.00036 0.00104 0.00068 1.93200 A7 2.13442 -0.00039 0.00113 -0.00253 -0.00140 2.13302 A8 2.05090 -0.00015 -0.00107 0.00101 -0.00005 2.05086 A9 2.09324 0.00054 0.00024 0.00122 0.00147 2.09471 A10 1.91566 -0.00006 -0.00038 0.00071 0.00033 1.91599 A11 2.04079 0.00008 0.00020 -0.00025 -0.00004 2.04075 A12 1.87929 -0.00004 -0.00033 -0.00003 -0.00036 1.87892 A13 1.89405 0.00008 0.00065 -0.00037 0.00028 1.89433 A14 1.86901 0.00001 0.00068 -0.00110 -0.00042 1.86859 A15 1.85721 -0.00008 -0.00078 0.00094 0.00016 1.85736 A16 1.91440 -0.00012 0.00078 -0.00077 0.00002 1.91442 A17 1.93852 0.00034 -0.00017 0.00173 0.00157 1.94009 A18 1.96390 0.00005 -0.00010 -0.00082 -0.00092 1.96298 A19 1.92094 0.00000 0.00063 -0.00043 0.00020 1.92114 A20 1.88565 0.00015 0.00003 0.00095 0.00098 1.88662 A21 1.83852 -0.00043 -0.00123 -0.00067 -0.00189 1.83663 A22 1.92931 0.00015 0.00030 0.00053 0.00083 1.93014 A23 1.92593 0.00002 -0.00059 0.00100 0.00040 1.92633 A24 1.92416 -0.00023 -0.00051 -0.00032 -0.00082 1.92334 A25 1.89406 -0.00007 0.00028 -0.00073 -0.00045 1.89361 A26 1.89120 0.00004 0.00034 -0.00036 -0.00001 1.89118 A27 1.89836 0.00009 0.00021 -0.00016 0.00005 1.89840 A28 1.96352 0.00029 -0.00131 0.00280 0.00149 1.96501 A29 1.77744 -0.00036 -0.00151 0.00083 -0.00068 1.77676 A30 1.90712 -0.00171 -0.00433 0.00146 -0.00287 1.90425 A31 1.77346 -0.00182 -0.00524 -0.00074 -0.00597 1.76749 D1 -0.65782 0.00008 0.00031 0.00350 0.00380 -0.65402 D2 2.58708 0.00000 -0.00329 0.00675 0.00346 2.59054 D3 1.41762 0.00008 0.00082 0.00281 0.00363 1.42125 D4 -1.62066 -0.00001 -0.00277 0.00606 0.00328 -1.61738 D5 -2.77498 0.00006 0.00058 0.00292 0.00349 -2.77148 D6 0.46992 -0.00002 -0.00302 0.00617 0.00315 0.47307 D7 3.08279 0.00006 -0.00240 0.01086 0.00846 3.09125 D8 -1.03396 0.00018 -0.00169 0.01078 0.00909 -1.02487 D9 1.05402 0.00010 -0.00283 0.01182 0.00899 1.06301 D10 -0.16455 0.00010 0.00122 0.00751 0.00873 -0.15582 D11 2.00189 0.00022 0.00193 0.00743 0.00936 2.01124 D12 -2.19332 0.00014 0.00079 0.00847 0.00925 -2.18406 D13 1.89151 -0.00013 0.00335 -0.00936 -0.00601 1.88551 D14 -1.14932 -0.00016 -0.00021 -0.00595 -0.00617 -1.15549 D15 0.90908 -0.00002 0.00207 -0.00394 -0.00187 0.90720 D16 3.03644 0.00012 0.00329 -0.00386 -0.00057 3.03587 D17 -1.19045 -0.00016 0.00156 -0.00407 -0.00251 -1.19296 D18 3.08645 0.00003 0.00226 -0.00348 -0.00122 3.08523 D19 -1.06937 0.00017 0.00348 -0.00339 0.00008 -1.06929 D20 0.98693 -0.00011 0.00175 -0.00361 -0.00186 0.98506 D21 -1.19064 0.00004 0.00296 -0.00446 -0.00150 -1.19214 D22 0.93672 0.00018 0.00418 -0.00437 -0.00019 0.93653 D23 2.99302 -0.00010 0.00245 -0.00459 -0.00213 2.99088 D24 1.04745 -0.00004 -0.00125 0.00004 -0.00121 1.04624 D25 -3.14045 -0.00001 -0.00109 0.00012 -0.00097 -3.14143 D26 -1.04313 -0.00004 -0.00154 0.00035 -0.00118 -1.04432 D27 -3.11219 0.00003 0.00006 -0.00006 0.00000 -3.11219 D28 -1.01691 0.00006 0.00022 0.00001 0.00023 -1.01668 D29 1.08041 0.00003 -0.00023 0.00025 0.00002 1.08043 D30 -1.08353 -0.00002 -0.00026 0.00047 0.00021 -1.08332 D31 1.01175 0.00000 -0.00011 0.00055 0.00045 1.01220 D32 3.10907 -0.00003 -0.00055 0.00079 0.00023 3.10931 D33 1.35521 -0.00011 0.00003 -0.00629 -0.00626 1.34895 D34 -0.76082 -0.00009 -0.00091 -0.00545 -0.00636 -0.76718 D35 -2.81348 0.00006 -0.00103 -0.00507 -0.00610 -2.81958 D36 1.87135 -0.00019 -0.00340 -0.03906 -0.04246 1.82889 D37 -1.69204 0.00004 -0.00478 0.01043 0.00565 -1.68639 Item Value Threshold Converged? Maximum Force 0.001816 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.039049 0.001800 NO RMS Displacement 0.008579 0.001200 NO Predicted change in Energy=-2.812270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458232 1.471740 1.121323 2 1 0 0.936197 2.423107 1.231017 3 1 0 1.164532 0.838042 1.966005 4 1 0 2.531364 1.643366 1.183201 5 6 0 1.103888 0.818849 -0.166807 6 1 0 0.439741 -1.595228 0.646287 7 6 0 -0.272763 0.876662 -0.734427 8 1 0 -0.293550 0.376773 -1.704841 9 6 0 -1.409973 0.306931 0.134368 10 1 0 -1.370934 0.753764 1.131645 11 6 0 -2.765091 0.564388 -0.499188 12 1 0 -2.823741 0.096650 -1.482712 13 1 0 -3.558216 0.157294 0.124451 14 1 0 -2.927346 1.634911 -0.618208 15 8 0 2.031220 0.071125 -0.750019 16 8 0 1.730309 -1.366397 -0.670215 17 1 0 1.438368 -1.556546 -1.567622 18 1 0 -0.515780 1.931027 -0.910478 19 8 0 -1.327993 -1.100377 0.279080 20 8 0 -0.317684 -1.412211 1.228179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090712 0.000000 3 H 1.096048 1.762037 0.000000 4 H 1.088530 1.776187 1.769056 0.000000 5 C 1.486978 2.134403 2.133761 2.130736 0.000000 6 H 3.266386 4.090892 2.861430 3.892512 2.632486 7 C 2.606582 2.777777 3.059353 3.482565 1.490203 8 H 3.500699 3.784048 3.976668 4.233814 2.124574 9 C 3.249224 3.344451 3.203912 4.291881 2.583072 10 H 2.918865 2.849462 2.670552 4.002746 2.795525 11 C 4.613654 4.488650 4.646935 5.661012 3.891559 12 H 5.196841 5.187857 5.324438 6.178719 4.204694 13 H 5.280745 5.153459 5.114595 6.357070 4.717807 14 H 4.720793 4.355210 4.904756 5.748274 4.137701 15 O 2.406649 3.264261 2.952304 2.541540 1.326338 16 O 3.367292 4.313425 3.482716 3.624294 2.328331 17 H 4.049856 4.891032 4.277331 4.359025 2.777888 18 H 2.869822 2.633701 3.506026 3.708278 2.100788 19 O 3.884354 4.295076 3.579925 4.820808 3.129903 20 O 3.388579 4.035082 2.793741 4.177995 2.990733 6 7 8 9 10 6 H 0.000000 7 C 2.919636 0.000000 8 H 3.155045 1.091799 0.000000 9 C 2.702168 1.540338 2.152665 0.000000 10 H 3.005309 2.168711 3.057536 1.093501 0.000000 11 C 4.030757 2.522806 2.756322 1.517901 2.153869 12 H 4.247988 2.770530 2.555323 2.158218 3.062239 13 H 4.396283 3.471218 3.748669 2.153471 2.480810 14 H 4.834255 2.763197 3.114572 2.152283 2.502164 15 O 2.694292 2.440794 2.531731 3.560836 3.947317 16 O 1.857716 3.007945 2.864454 3.648116 4.166472 17 H 2.429022 3.089124 2.599248 3.805570 4.529432 18 H 3.971273 1.096237 1.759575 2.128138 2.507489 19 O 1.872059 2.459550 2.681042 1.417102 2.041212 20 O 0.972515 3.015423 3.435644 2.311919 2.410415 11 12 13 14 15 11 C 0.000000 12 H 1.090659 0.000000 13 H 1.087979 1.768079 0.000000 14 H 1.089271 1.767582 1.769998 0.000000 15 O 4.828129 4.910004 5.658084 5.200979 0.000000 16 O 4.895488 4.851807 5.560721 5.541146 1.470845 17 H 4.827938 4.572291 5.546729 5.490559 1.915532 18 H 2.663882 3.003177 3.670644 2.447194 3.157877 19 O 2.332894 2.602700 2.565061 3.293152 3.703482 20 O 3.588947 3.988222 3.765980 4.416382 3.410411 16 17 18 19 20 16 O 0.000000 17 H 0.962666 0.000000 18 H 3.996954 4.051382 0.000000 19 O 3.213276 3.357254 3.356210 0.000000 20 O 2.792897 3.304702 3.973705 1.420829 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429146 -1.465429 1.149355 2 1 0 -0.898555 -2.411372 1.264758 3 1 0 -1.134363 -0.820796 1.985340 4 1 0 -2.500351 -1.645095 1.221032 5 6 0 -1.089733 -0.822859 -0.147953 6 1 0 -0.439304 1.604679 0.635618 7 6 0 0.283088 -0.875312 -0.725288 8 1 0 0.292576 -0.385191 -1.700848 9 6 0 1.422031 -0.287568 0.129116 10 1 0 1.394059 -0.724511 1.131135 11 6 0 2.774461 -0.540495 -0.511965 12 1 0 2.821976 -0.082350 -1.500592 13 1 0 3.568847 -0.120657 0.101537 14 1 0 2.944567 -1.610827 -0.621346 15 8 0 -2.027452 -0.088650 -0.731727 16 8 0 -1.737710 1.351999 -0.668760 17 1 0 -1.454011 1.535345 -1.570217 18 1 0 0.533394 -1.929416 -0.892466 19 8 0 1.329636 1.120432 0.260170 20 8 0 0.323895 1.433740 1.213626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1572392 1.1855164 1.0220300 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 511.4940675494 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 = 511.4814993517 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.61D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-15-b59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000550 -0.000614 -0.001151 Ang= -0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 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) = -497.852426740 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7638, 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 -0.000137051 0.000011483 0.000071001 2 1 -0.000025929 -0.000032037 -0.000029628 3 1 0.000046536 -0.000019276 -0.000054036 4 1 0.000014792 0.000011518 -0.000040874 5 6 0.000307810 -0.000191659 0.000105728 6 1 0.000466628 -0.000190229 0.000102094 7 6 -0.000181154 0.000099518 0.000022443 8 1 -0.000026944 -0.000037572 -0.000031404 9 6 0.000047891 0.000195626 0.000183563 10 1 -0.000012200 0.000016816 -0.000017877 11 6 0.000204621 -0.000087929 -0.000068544 12 1 0.000002922 -0.000004974 0.000005828 13 1 0.000075780 -0.000024460 0.000039151 14 1 0.000035860 0.000030414 0.000020565 15 8 0.006955718 0.034847244 -0.002059032 16 8 -0.007667680 -0.034688556 0.002382968 17 1 0.000135144 -0.000000038 -0.000336911 18 1 0.000052774 -0.000023469 -0.000035254 19 8 -0.000358135 -0.000081077 -0.000462209 20 8 0.000062617 0.000168658 0.000202428 ------------------------------------------------------------------- Cartesian Forces: Max 0.034847244 RMS 0.006501160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035549015 RMS 0.003816990 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 2 1 4 3 6 5 7 8 9 DE= -1.27D-05 DEPred=-2.81D-05 R= 4.52D-01 Trust test= 4.52D-01 RLast= 5.21D-02 DXMaxT set to 8.41D-02 ITU= 0 1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00316 0.00391 0.00590 0.00718 0.00881 Eigenvalues --- 0.01268 0.02200 0.02413 0.04041 0.04358 Eigenvalues --- 0.04786 0.05469 0.05639 0.05668 0.06057 Eigenvalues --- 0.07270 0.07389 0.07844 0.09989 0.13826 Eigenvalues --- 0.15657 0.15981 0.16000 0.16000 0.16004 Eigenvalues --- 0.16077 0.16210 0.17163 0.19403 0.20703 Eigenvalues --- 0.21554 0.24633 0.26069 0.27551 0.30287 Eigenvalues --- 0.32558 0.33014 0.33404 0.33656 0.33860 Eigenvalues --- 0.34000 0.34069 0.34130 0.34216 0.34312 Eigenvalues --- 0.35075 0.35358 0.38863 0.44208 0.49615 Eigenvalues --- 0.50653 0.53605 0.605581000.000001000.00000 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 RFO step: Lambda=-4.77013105D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57260 0.34076 0.08664 Iteration 1 RMS(Cart)= 0.00888241 RMS(Int)= 0.00011222 Iteration 2 RMS(Cart)= 0.00010693 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000101 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 2.06115 -0.00002 -0.00038 0.00050 0.00013 2.06127 R2 2.07123 -0.00004 -0.00045 0.00063 0.00018 2.07141 R3 2.05702 0.00001 -0.00040 0.00064 0.00023 2.05725 R4 2.80998 -0.00008 -0.00100 0.00140 0.00040 2.81038 R5 2.81608 -0.00032 -0.00135 0.00165 0.00030 2.81637 R6 2.50642 -0.00049 0.00035 -0.00137 -0.00102 2.50540 R7 1.83779 0.00034 -0.00052 0.00113 0.00061 1.83840 R8 2.06320 0.00004 -0.00042 0.00072 0.00030 2.06350 R9 2.91082 -0.00040 -0.00136 0.00132 -0.00004 2.91078 R10 2.07159 -0.00003 -0.00035 0.00044 0.00009 2.07167 R11 2.06642 -0.00001 -0.00063 0.00105 0.00042 2.06684 R12 2.86842 -0.00030 -0.00063 0.00012 -0.00052 2.86790 R13 2.67793 0.00010 0.00016 -0.00050 -0.00034 2.67760 R14 2.06105 0.00000 -0.00048 0.00075 0.00027 2.06132 R15 2.05598 -0.00002 -0.00043 0.00060 0.00018 2.05616 R16 2.05842 0.00002 -0.00033 0.00050 0.00017 2.05859 R17 2.77949 0.03555 0.00000 0.00000 0.00000 2.77949 R18 1.81917 0.00027 -0.00080 0.00148 0.00067 1.81985 R19 2.68498 0.00058 0.00170 -0.00311 -0.00141 2.68357 A1 1.87396 0.00005 0.00021 -0.00010 0.00011 1.87407 A2 1.90562 0.00004 0.00011 0.00001 0.00012 1.90575 A3 1.93483 -0.00004 -0.00013 -0.00002 -0.00015 1.93468 A4 1.88759 0.00002 0.00013 -0.00011 0.00001 1.88760 A5 1.92825 -0.00003 0.00013 -0.00044 -0.00032 1.92794 A6 1.93200 -0.00003 -0.00042 0.00064 0.00023 1.93222 A7 2.13302 0.00013 0.00099 -0.00183 -0.00084 2.13218 A8 2.05086 0.00037 -0.00036 0.00118 0.00082 2.05167 A9 2.09471 -0.00051 -0.00054 -0.00008 -0.00063 2.09408 A10 1.91599 0.00014 -0.00028 0.00014 -0.00013 1.91586 A11 2.04075 -0.00060 0.00009 -0.00186 -0.00178 2.03897 A12 1.87892 0.00021 0.00004 0.00091 0.00095 1.87987 A13 1.89433 0.00009 0.00011 -0.00065 -0.00054 1.89378 A14 1.86859 -0.00008 0.00042 -0.00037 0.00005 1.86863 A15 1.85736 0.00027 -0.00034 0.00201 0.00166 1.85903 A16 1.91442 0.00010 0.00027 0.00004 0.00031 1.91473 A17 1.94009 -0.00006 -0.00073 0.00090 0.00017 1.94026 A18 1.96298 -0.00019 0.00036 -0.00132 -0.00096 1.96202 A19 1.92114 0.00000 0.00014 0.00028 0.00042 1.92156 A20 1.88662 0.00000 -0.00041 0.00114 0.00073 1.88736 A21 1.83663 0.00015 0.00038 -0.00105 -0.00067 1.83596 A22 1.93014 0.00003 -0.00025 0.00057 0.00032 1.93046 A23 1.92633 -0.00012 -0.00038 0.00016 -0.00022 1.92611 A24 1.92334 -0.00004 0.00017 -0.00065 -0.00048 1.92286 A25 1.89361 0.00004 0.00029 -0.00031 -0.00002 1.89359 A26 1.89118 0.00003 0.00013 0.00005 0.00018 1.89136 A27 1.89840 0.00007 0.00005 0.00018 0.00024 1.89864 A28 1.96501 -0.00067 -0.00110 -0.00022 -0.00131 1.96370 A29 1.77676 -0.00020 -0.00024 -0.00059 -0.00084 1.77593 A30 1.90425 -0.00036 -0.00029 -0.00073 -0.00102 1.90323 A31 1.76749 0.00070 0.00072 -0.00043 0.00029 1.76777 D1 -0.65402 -0.00005 -0.00152 0.00194 0.00042 -0.65360 D2 2.59054 0.00010 -0.00263 0.01019 0.00756 2.59809 D3 1.42125 -0.00004 -0.00126 0.00152 0.00025 1.42151 D4 -1.61738 0.00012 -0.00238 0.00977 0.00739 -1.60999 D5 -2.77148 -0.00005 -0.00129 0.00150 0.00021 -2.77127 D6 0.47307 0.00011 -0.00241 0.00975 0.00735 0.48042 D7 3.09125 0.00011 -0.00446 0.00876 0.00430 3.09555 D8 -1.02487 -0.00011 -0.00448 0.00654 0.00206 -1.02281 D9 1.06301 0.00002 -0.00484 0.00862 0.00379 1.06680 D10 -0.15582 0.00001 -0.00330 0.00038 -0.00292 -0.15875 D11 2.01124 -0.00022 -0.00332 -0.00184 -0.00516 2.00608 D12 -2.18406 -0.00009 -0.00368 0.00024 -0.00344 -2.18750 D13 1.88551 0.00014 0.00374 -0.00718 -0.00344 1.88207 D14 -1.15549 0.00025 0.00256 0.00099 0.00355 -1.15193 D15 0.90720 0.00014 0.00153 0.00828 0.00981 0.91701 D16 3.03587 0.00017 0.00140 0.00926 0.01065 3.04652 D17 -1.19296 0.00019 0.00162 0.00768 0.00930 -1.18367 D18 3.08523 -0.00006 0.00131 0.00650 0.00781 3.09304 D19 -1.06929 -0.00003 0.00118 0.00748 0.00866 -1.06063 D20 0.98506 0.00000 0.00141 0.00590 0.00730 0.99237 D21 -1.19214 0.00003 0.00168 0.00677 0.00845 -1.18369 D22 0.93653 0.00006 0.00155 0.00775 0.00930 0.94582 D23 2.99088 0.00009 0.00177 0.00616 0.00794 2.99882 D24 1.04624 -0.00008 0.00008 -0.00112 -0.00104 1.04520 D25 -3.14143 -0.00009 0.00003 -0.00103 -0.00100 3.14076 D26 -1.04432 -0.00010 -0.00003 -0.00112 -0.00115 -1.04547 D27 -3.11219 0.00001 0.00002 -0.00027 -0.00025 -3.11244 D28 -1.01668 0.00000 -0.00002 -0.00019 -0.00021 -1.01689 D29 1.08043 -0.00001 -0.00009 -0.00027 -0.00036 1.08007 D30 -1.08332 0.00009 -0.00018 0.00063 0.00045 -1.08287 D31 1.01220 0.00009 -0.00023 0.00072 0.00049 1.01269 D32 3.10931 0.00007 -0.00029 0.00063 0.00033 3.10964 D33 1.34895 0.00012 0.00269 -0.00274 -0.00006 1.34889 D34 -0.76718 0.00011 0.00240 -0.00274 -0.00034 -0.76752 D35 -2.81958 0.00003 0.00225 -0.00307 -0.00083 -2.82041 D36 1.82889 0.00039 0.01695 0.01675 0.03370 1.86259 D37 -1.68639 -0.00010 -0.00409 -0.01721 -0.02130 -1.70769 Item Value Threshold Converged? Maximum Force 0.000701 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.030228 0.001800 NO RMS Displacement 0.008874 0.001200 NO Predicted change in Energy=-1.472926D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458389 1.466644 1.122719 2 1 0 0.936948 2.417859 1.237127 3 1 0 1.164219 0.828780 1.964221 4 1 0 2.531777 1.637147 1.185410 5 6 0 1.103128 0.820261 -0.168679 6 1 0 0.442851 -1.597365 0.654182 7 6 0 -0.274062 0.882954 -0.734888 8 1 0 -0.297252 0.384053 -1.705936 9 6 0 -1.409920 0.312445 0.135123 10 1 0 -1.374045 0.763670 1.130782 11 6 0 -2.765149 0.560481 -0.501297 12 1 0 -2.820362 0.088525 -1.483162 13 1 0 -3.557032 0.151870 0.123089 14 1 0 -2.932190 1.629874 -0.624590 15 8 0 2.025700 0.067745 -0.752051 16 8 0 1.714313 -1.367577 -0.672836 17 1 0 1.451300 -1.561529 -1.578716 18 1 0 -0.515130 1.938061 -0.909456 19 8 0 -1.321715 -1.093796 0.284710 20 8 0 -0.310989 -1.396233 1.235289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090779 0.000000 3 H 1.096144 1.762239 0.000000 4 H 1.088652 1.776419 1.769242 0.000000 5 C 1.487188 2.134532 2.133792 2.131173 0.000000 6 H 3.261748 4.087295 2.850045 3.886887 2.637799 7 C 2.606297 2.776927 3.058885 3.482684 1.490361 8 H 3.500795 3.784341 3.975391 4.234801 2.124736 9 C 3.245723 3.339906 3.199749 4.288930 2.581779 10 H 2.918377 2.844001 2.672386 4.002674 2.797890 11 C 4.614849 4.491936 4.646578 5.662298 3.891232 12 H 5.195915 5.190679 5.320650 6.177775 4.202033 13 H 5.280373 5.154770 5.112552 6.356743 4.716882 14 H 4.728311 4.365449 4.911646 5.755962 4.140909 15 O 2.406973 3.265768 2.949484 2.544188 1.325798 16 O 3.364866 4.310659 3.475724 3.626251 2.326877 17 H 4.058033 4.901944 4.283503 4.363411 2.789687 18 H 2.871715 2.635632 3.508381 3.709806 2.101663 19 O 3.871316 4.282567 3.563275 4.808192 3.122346 20 O 3.367408 4.013059 2.767357 4.157547 2.980553 6 7 8 9 10 6 H 0.000000 7 C 2.931802 0.000000 8 H 3.169215 1.091959 0.000000 9 C 2.711007 1.540316 2.152360 0.000000 10 H 3.017076 2.169083 3.057869 1.093722 0.000000 11 C 4.035182 2.522710 2.751871 1.517628 2.154097 12 H 4.249591 2.770321 2.550108 2.158317 3.062737 13 H 4.397834 3.471096 3.745051 2.153142 2.480963 14 H 4.841615 2.763278 3.108742 2.151764 2.501891 15 O 2.693602 2.440034 2.531018 3.556746 3.948118 16 O 1.852133 3.003727 2.860402 3.638146 4.163317 17 H 2.450323 3.108765 2.618952 3.825651 4.553076 18 H 3.982703 1.096283 1.759770 2.129417 2.505893 19 O 1.871840 2.458597 2.682580 1.416923 2.041753 20 O 0.972838 3.012915 3.438082 2.310324 2.409604 11 12 13 14 15 11 C 0.000000 12 H 1.090802 0.000000 13 H 1.088072 1.768258 0.000000 14 H 1.089360 1.767882 1.770296 0.000000 15 O 4.822644 4.900946 5.651535 5.199728 0.000000 16 O 4.879796 4.831164 5.543401 5.529651 1.470845 17 H 4.841714 4.580273 5.560150 5.505488 1.915162 18 H 2.669626 3.010650 3.675567 2.453224 3.158904 19 O 2.331939 2.601768 2.564068 3.292239 3.691780 20 O 3.587110 3.986406 3.764360 4.414428 3.398950 16 17 18 19 20 16 O 0.000000 17 H 0.963022 0.000000 18 H 3.994201 4.069630 0.000000 19 O 3.195203 3.373536 3.356898 0.000000 20 O 2.782734 3.324395 3.969775 1.420083 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428037 -1.462172 1.147994 2 1 0 -0.896166 -2.406946 1.267641 3 1 0 -1.134650 -0.813504 1.981472 4 1 0 -2.499180 -1.642936 1.219687 5 6 0 -1.088190 -0.824360 -0.151786 6 1 0 -0.446980 1.607433 0.643962 7 6 0 0.285675 -0.878415 -0.726893 8 1 0 0.297162 -0.388428 -1.702678 9 6 0 1.421567 -0.288307 0.129901 10 1 0 1.397079 -0.730519 1.129939 11 6 0 2.774882 -0.528567 -0.513535 12 1 0 2.818591 -0.065301 -1.500107 13 1 0 3.566801 -0.106126 0.101533 14 1 0 2.951964 -1.597323 -0.628026 15 8 0 -2.022335 -0.086722 -0.735744 16 8 0 -1.725052 1.352357 -0.672041 17 1 0 -1.470209 1.540462 -1.581482 18 1 0 0.536283 -1.932617 -0.893299 19 8 0 1.320064 1.118310 0.267004 20 8 0 0.312813 1.419397 1.221691 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1601472 1.1881122 1.0271019 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 511.9155608362 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 = 511.9029958306 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.62D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-15-b59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001259 0.000885 -0.000633 Ang= -0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 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) = -497.852431121 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7638, 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 0.000004880 0.000104217 0.000031542 2 1 0.000030286 -0.000072017 -0.000048261 3 1 0.000056361 0.000022970 -0.000168018 4 1 -0.000040370 0.000029257 -0.000050851 5 6 -0.000157480 -0.000038871 0.000213308 6 1 -0.000111181 0.000235887 0.000071699 7 6 -0.000109392 0.000016599 -0.000056024 8 1 0.000047827 0.000002687 0.000102317 9 6 0.000143864 0.000172256 -0.000040311 10 1 -0.000022763 -0.000086062 -0.000131995 11 6 0.000066008 0.000079940 -0.000075129 12 1 0.000038362 0.000037705 0.000104994 13 1 0.000088454 0.000028174 -0.000001318 14 1 -0.000012679 -0.000021893 -0.000006512 15 8 0.007571698 0.035013663 -0.001953339 16 8 -0.007505857 -0.035114078 0.001583778 17 1 0.000052897 0.000092651 0.000286129 18 1 0.000009204 -0.000068598 0.000065183 19 8 -0.000672033 0.000000150 -0.000466715 20 8 0.000521914 -0.000434639 0.000539522 ------------------------------------------------------------------- Cartesian Forces: Max 0.035114078 RMS 0.006558479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035851055 RMS 0.003847224 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 2 1 4 3 6 5 7 8 9 10 DE= -4.38D-06 DEPred=-1.47D-05 R= 2.97D-01 Trust test= 2.97D-01 RLast= 5.09D-02 DXMaxT set to 8.41D-02 ITU= 0 0 1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00343 0.00391 0.00641 0.00678 0.01152 Eigenvalues --- 0.01350 0.02190 0.02929 0.04053 0.04351 Eigenvalues --- 0.04726 0.05471 0.05639 0.05670 0.06057 Eigenvalues --- 0.07275 0.07392 0.07841 0.09968 0.13711 Eigenvalues --- 0.15670 0.15980 0.16000 0.16002 0.16012 Eigenvalues --- 0.16094 0.16166 0.17661 0.19409 0.20800 Eigenvalues --- 0.21862 0.24537 0.26288 0.27664 0.30191 Eigenvalues --- 0.32561 0.32968 0.33427 0.33664 0.33943 Eigenvalues --- 0.34000 0.34072 0.34140 0.34234 0.34306 Eigenvalues --- 0.35094 0.36434 0.38810 0.46008 0.49143 Eigenvalues --- 0.52169 0.53900 0.612531000.000001000.00000 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 RFO step: Lambda=-4.53742827D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46180 0.32395 0.15742 0.05683 Iteration 1 RMS(Cart)= 0.00692827 RMS(Int)= 0.00002550 Iteration 2 RMS(Cart)= 0.00003127 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 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 2.06127 -0.00008 -0.00025 0.00010 -0.00015 2.06112 R2 2.07141 -0.00016 -0.00031 0.00005 -0.00026 2.07115 R3 2.05725 -0.00004 -0.00031 0.00023 -0.00008 2.05717 R4 2.81038 -0.00015 -0.00073 0.00039 -0.00034 2.81004 R5 2.81637 -0.00003 -0.00086 0.00056 -0.00030 2.81607 R6 2.50540 0.00012 0.00077 -0.00078 -0.00001 2.50539 R7 1.83840 -0.00018 -0.00055 0.00043 -0.00012 1.83828 R8 2.06350 -0.00009 -0.00036 0.00022 -0.00015 2.06336 R9 2.91078 -0.00004 -0.00068 0.00026 -0.00042 2.91036 R10 2.07167 -0.00008 -0.00021 0.00007 -0.00014 2.07153 R11 2.06684 -0.00016 -0.00054 0.00028 -0.00026 2.06657 R12 2.86790 -0.00015 -0.00006 -0.00038 -0.00045 2.86745 R13 2.67760 0.00020 0.00029 -0.00003 0.00026 2.67786 R14 2.06132 -0.00011 -0.00037 0.00019 -0.00019 2.06113 R15 2.05616 -0.00008 -0.00030 0.00015 -0.00015 2.05601 R16 2.05859 -0.00002 -0.00024 0.00019 -0.00005 2.05854 R17 2.77949 0.03585 0.00000 0.00000 0.00000 2.77949 R18 1.81985 -0.00030 -0.00074 0.00047 -0.00026 1.81958 R19 2.68357 0.00074 0.00176 -0.00064 0.00112 2.68469 A1 1.87407 0.00007 0.00006 0.00023 0.00029 1.87436 A2 1.90575 0.00001 -0.00001 0.00005 0.00005 1.90579 A3 1.93468 -0.00003 0.00001 -0.00016 -0.00015 1.93453 A4 1.88760 0.00005 0.00004 0.00013 0.00017 1.88778 A5 1.92794 -0.00008 0.00026 -0.00044 -0.00018 1.92775 A6 1.93222 -0.00002 -0.00035 0.00020 -0.00015 1.93207 A7 2.13218 0.00002 0.00101 -0.00069 0.00032 2.13250 A8 2.05167 -0.00008 -0.00067 0.00077 0.00010 2.05177 A9 2.09408 0.00007 0.00008 -0.00007 0.00002 2.09410 A10 1.91586 -0.00020 -0.00009 0.00002 -0.00007 1.91579 A11 2.03897 0.00065 0.00101 -0.00007 0.00094 2.03991 A12 1.87987 -0.00022 -0.00051 -0.00009 -0.00060 1.87928 A13 1.89378 -0.00014 0.00038 -0.00040 -0.00001 1.89377 A14 1.86863 0.00011 0.00022 -0.00011 0.00012 1.86875 A15 1.85903 -0.00024 -0.00111 0.00066 -0.00045 1.85857 A16 1.91473 0.00009 0.00001 0.00043 0.00044 1.91517 A17 1.94026 -0.00034 -0.00047 -0.00054 -0.00101 1.93925 A18 1.96202 0.00031 0.00069 0.00010 0.00080 1.96281 A19 1.92156 0.00006 -0.00012 -0.00011 -0.00023 1.92133 A20 1.88736 -0.00009 -0.00060 0.00086 0.00027 1.88762 A21 1.83596 -0.00003 0.00048 -0.00076 -0.00028 1.83568 A22 1.93046 -0.00004 -0.00028 0.00019 -0.00010 1.93036 A23 1.92611 -0.00007 -0.00010 -0.00026 -0.00036 1.92575 A24 1.92286 0.00005 0.00032 -0.00023 0.00009 1.92295 A25 1.89359 0.00005 0.00017 0.00000 0.00017 1.89376 A26 1.89136 0.00001 -0.00001 0.00013 0.00012 1.89148 A27 1.89864 0.00001 -0.00009 0.00018 0.00009 1.89873 A28 1.96370 0.00043 0.00009 -0.00010 -0.00002 1.96368 A29 1.77593 -0.00005 0.00025 -0.00061 -0.00036 1.77557 A30 1.90323 0.00007 0.00017 -0.00020 -0.00003 1.90320 A31 1.76777 -0.00009 -0.00008 0.00010 0.00002 1.76779 D1 -0.65360 0.00009 -0.00097 0.00493 0.00397 -0.64963 D2 2.59809 -0.00006 -0.00556 0.00485 -0.00071 2.59738 D3 1.42151 0.00011 -0.00072 0.00484 0.00411 1.42562 D4 -1.60999 -0.00004 -0.00532 0.00476 -0.00057 -1.61055 D5 -2.77127 0.00011 -0.00073 0.00484 0.00411 -2.76716 D6 0.48042 -0.00004 -0.00533 0.00476 -0.00057 0.47986 D7 3.09555 -0.00012 -0.00468 0.00135 -0.00333 3.09222 D8 -1.02281 0.00002 -0.00345 0.00078 -0.00267 -1.02547 D9 1.06680 -0.00003 -0.00462 0.00152 -0.00310 1.06370 D10 -0.15875 0.00003 -0.00002 0.00149 0.00147 -0.15728 D11 2.00608 0.00017 0.00122 0.00091 0.00213 2.00821 D12 -2.18750 0.00013 0.00005 0.00165 0.00170 -2.18580 D13 1.88207 0.00007 0.00391 -0.00126 0.00265 1.88472 D14 -1.15193 -0.00008 -0.00064 -0.00130 -0.00194 -1.15387 D15 0.91701 0.00000 -0.00440 -0.00311 -0.00751 0.90950 D16 3.04652 -0.00009 -0.00486 -0.00332 -0.00817 3.03835 D17 -1.18367 -0.00015 -0.00411 -0.00457 -0.00867 -1.19234 D18 3.09304 0.00010 -0.00342 -0.00347 -0.00689 3.08615 D19 -1.06063 0.00001 -0.00388 -0.00368 -0.00756 -1.06818 D20 0.99237 -0.00005 -0.00313 -0.00493 -0.00806 0.98431 D21 -1.18369 0.00004 -0.00354 -0.00345 -0.00700 -1.19069 D22 0.94582 -0.00005 -0.00400 -0.00366 -0.00766 0.93816 D23 2.99882 -0.00011 -0.00325 -0.00491 -0.00816 2.99066 D24 1.04520 0.00009 0.00053 0.00006 0.00059 1.04579 D25 3.14076 0.00008 0.00049 0.00001 0.00050 3.14126 D26 -1.04547 0.00008 0.00052 -0.00008 0.00044 -1.04503 D27 -3.11244 0.00001 0.00015 0.00016 0.00031 -3.11213 D28 -1.01689 0.00000 0.00011 0.00011 0.00023 -1.01666 D29 1.08007 0.00000 0.00014 0.00002 0.00016 1.08023 D30 -1.08287 -0.00007 -0.00035 0.00071 0.00036 -1.08251 D31 1.01269 -0.00008 -0.00038 0.00066 0.00028 1.01296 D32 3.10964 -0.00008 -0.00036 0.00057 0.00021 3.10985 D33 1.34889 0.00031 0.00138 0.00355 0.00493 1.35382 D34 -0.76752 0.00007 0.00134 0.00235 0.00369 -0.76383 D35 -2.82041 0.00005 0.00152 0.00246 0.00397 -2.81644 D36 1.86259 -0.00006 -0.00983 0.01180 0.00198 1.86457 D37 -1.70769 0.00036 0.00915 0.00469 0.01384 -1.69384 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.025249 0.001800 NO RMS Displacement 0.006929 0.001200 NO Predicted change in Energy=-7.486357D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457968 1.471240 1.120864 2 1 0 0.933026 2.420707 1.232996 3 1 0 1.167850 0.834826 1.964689 4 1 0 2.530757 1.646143 1.180887 5 6 0 1.102970 0.819430 -0.167669 6 1 0 0.437830 -1.598226 0.651643 7 6 0 -0.273975 0.878926 -0.734395 8 1 0 -0.295818 0.378880 -1.704799 9 6 0 -1.410022 0.308565 0.135074 10 1 0 -1.371582 0.755475 1.132430 11 6 0 -2.764665 0.564681 -0.498822 12 1 0 -2.822765 0.096830 -1.482372 13 1 0 -3.557251 0.156735 0.124973 14 1 0 -2.927542 1.635196 -0.617637 15 8 0 2.027605 0.069256 -0.750780 16 8 0 1.720933 -1.366976 -0.669695 17 1 0 1.459816 -1.562876 -1.575556 18 1 0 -0.516225 1.933468 -0.910254 19 8 0 -1.327644 -1.098817 0.278453 20 8 0 -0.320486 -1.409594 1.231011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090699 0.000000 3 H 1.096008 1.762253 0.000000 4 H 1.088609 1.776347 1.769208 0.000000 5 C 1.487010 2.134206 2.133401 2.130876 0.000000 6 H 3.268405 4.090845 2.859503 3.896969 2.637943 7 C 2.606233 2.775711 3.060369 3.481875 1.490200 8 H 3.500484 3.782824 3.976852 4.233517 2.124490 9 C 3.247916 3.340127 3.204663 4.290988 2.582202 10 H 2.918699 2.845053 2.673512 4.002985 2.796025 11 C 4.612576 4.485191 4.648283 5.659724 3.890136 12 H 5.195240 5.184554 5.324649 6.176854 4.202618 13 H 5.279408 5.149356 5.115754 6.355874 4.716192 14 H 4.720377 4.352683 4.907263 5.746984 4.136783 15 O 2.406885 3.265393 2.949415 2.543830 1.325793 16 O 3.366114 4.311331 3.477615 3.627582 2.326860 17 H 4.059131 4.902490 4.285738 4.363794 2.790137 18 H 2.869936 2.632727 3.508336 3.706687 2.101025 19 O 3.882587 4.290551 3.579086 4.820420 3.128351 20 O 3.387365 4.030199 2.791210 4.179669 2.991836 6 7 8 9 10 6 H 0.000000 7 C 2.926440 0.000000 8 H 3.162279 1.091882 0.000000 9 C 2.705042 1.540095 2.152099 0.000000 10 H 3.007496 2.169105 3.057607 1.093583 0.000000 11 C 4.032085 2.521464 2.753926 1.517392 2.153616 12 H 4.249555 2.769021 2.552350 2.157964 3.062179 13 H 4.395219 3.469867 3.746246 2.152614 2.480042 14 H 4.836509 2.761701 3.112270 2.151602 2.501530 15 O 2.697160 2.439898 2.530674 3.557988 3.946118 16 O 1.856276 3.004649 2.861247 3.641149 4.161261 17 H 2.450738 3.110624 2.620949 3.829428 4.552444 18 H 3.977764 1.096208 1.759723 2.128825 2.508359 19 O 1.872320 2.459176 2.679840 1.417062 2.041961 20 O 0.972776 3.017003 3.437765 2.310894 2.408743 11 12 13 14 15 11 C 0.000000 12 H 1.090703 0.000000 13 H 1.087995 1.768224 0.000000 14 H 1.089334 1.767857 1.770268 0.000000 15 O 4.824394 4.905311 5.653778 5.198401 0.000000 16 O 4.886827 4.842351 5.550893 5.533901 1.470845 17 H 4.850989 4.593889 5.569545 5.513092 1.914809 18 H 2.664270 3.003446 3.671010 2.447251 3.157814 19 O 2.331611 2.601050 2.563418 3.292032 3.698839 20 O 3.586654 3.986623 3.762094 4.414180 3.409989 16 17 18 19 20 16 O 0.000000 17 H 0.962882 0.000000 18 H 3.994455 4.070846 0.000000 19 O 3.203859 3.379739 3.356513 0.000000 20 O 2.789604 3.327129 3.974845 1.420674 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429952 -1.464574 1.149313 2 1 0 -0.896239 -2.408445 1.267145 3 1 0 -1.138705 -0.817064 1.984261 4 1 0 -2.500748 -1.647730 1.219455 5 6 0 -1.090316 -0.823236 -0.148582 6 1 0 -0.439163 1.608212 0.640597 7 6 0 0.282691 -0.877190 -0.725329 8 1 0 0.292904 -0.387066 -1.700973 9 6 0 1.420562 -0.288451 0.129380 10 1 0 1.393515 -0.725302 1.131555 11 6 0 2.772398 -0.539889 -0.512333 12 1 0 2.819036 -0.081793 -1.501072 13 1 0 3.566306 -0.118945 0.101059 14 1 0 2.943310 -1.610192 -0.621373 15 8 0 -2.025640 -0.086836 -0.732199 16 8 0 -1.730383 1.352652 -0.668295 17 1 0 -1.477872 1.541309 -1.578124 18 1 0 0.532400 -1.931455 -0.892189 19 8 0 1.327514 1.119610 0.258887 20 8 0 0.325128 1.431888 1.215977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1565716 1.1871643 1.0236079 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 511.6251784313 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 = 511.6126236753 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.61D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-15-b59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001126 -0.000868 0.000853 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 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) = -497.852438182 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7638, 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 -0.000014706 0.000004936 -0.000013964 2 1 0.000000465 -0.000050192 -0.000013655 3 1 0.000047661 0.000001588 -0.000019826 4 1 -0.000013103 0.000010714 -0.000006048 5 6 -0.000089442 -0.000066243 -0.000010394 6 1 -0.000015807 -0.000021608 0.000083994 7 6 -0.000003695 -0.000016718 -0.000027871 8 1 0.000016366 -0.000008629 0.000063270 9 6 -0.000055126 0.000146413 -0.000076369 10 1 0.000009695 -0.000098260 -0.000062225 11 6 -0.000077625 0.000094326 -0.000056852 12 1 0.000011872 0.000018420 0.000040950 13 1 0.000019797 0.000010768 -0.000009401 14 1 -0.000031938 -0.000012607 -0.000012644 15 8 0.007515464 0.034967524 -0.001954906 16 8 -0.007548029 -0.034954065 0.001915017 17 1 0.000016059 0.000045265 0.000127831 18 1 0.000007092 -0.000020516 0.000037423 19 8 -0.000247663 0.000078502 -0.000181659 20 8 0.000452663 -0.000129618 0.000177329 ------------------------------------------------------------------- Cartesian Forces: Max 0.034967524 RMS 0.006539534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035765253 RMS 0.003835323 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 2 1 4 3 6 5 7 8 9 10 11 DE= -7.06D-06 DEPred=-7.49D-06 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 1.4142D-01 8.9890D-02 Trust test= 9.43D-01 RLast= 3.00D-02 DXMaxT set to 8.99D-02 ITU= 1 0 0 1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00388 0.00404 0.00610 0.00662 0.01198 Eigenvalues --- 0.01344 0.02241 0.02941 0.04055 0.04583 Eigenvalues --- 0.05155 0.05489 0.05640 0.05673 0.06142 Eigenvalues --- 0.07279 0.07392 0.07910 0.09978 0.13870 Eigenvalues --- 0.15806 0.15912 0.15989 0.16000 0.16008 Eigenvalues --- 0.16091 0.16117 0.17672 0.19535 0.20939 Eigenvalues --- 0.22068 0.24544 0.26180 0.27680 0.30418 Eigenvalues --- 0.32556 0.33044 0.33446 0.33731 0.33877 Eigenvalues --- 0.34010 0.34034 0.34098 0.34219 0.34311 Eigenvalues --- 0.34821 0.36631 0.39570 0.48637 0.51117 Eigenvalues --- 0.51674 0.53963 0.641631000.000001000.00000 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=-4.14572030D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.63066 0.12346 0.11181 0.09202 0.04205 Iteration 1 RMS(Cart)= 0.00180314 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 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 2.06112 -0.00005 -0.00008 0.00002 -0.00006 2.06106 R2 2.07115 -0.00003 -0.00007 0.00003 -0.00004 2.07111 R3 2.05717 -0.00001 -0.00014 0.00017 0.00003 2.05720 R4 2.81004 -0.00005 -0.00030 0.00019 -0.00011 2.80993 R5 2.81607 -0.00007 -0.00041 0.00028 -0.00013 2.81594 R6 2.50539 -0.00008 0.00041 -0.00040 0.00001 2.50540 R7 1.83828 -0.00006 -0.00023 0.00031 0.00008 1.83836 R8 2.06336 -0.00005 -0.00014 0.00007 -0.00007 2.06328 R9 2.91036 -0.00014 -0.00029 0.00001 -0.00027 2.91008 R10 2.07153 -0.00003 -0.00007 0.00003 -0.00004 2.07150 R11 2.06657 -0.00010 -0.00020 0.00000 -0.00020 2.06637 R12 2.86745 0.00010 0.00007 0.00010 0.00017 2.86762 R13 2.67786 0.00009 0.00007 0.00024 0.00031 2.67817 R14 2.06113 -0.00004 -0.00014 0.00007 -0.00007 2.06106 R15 2.05601 -0.00002 -0.00011 0.00010 -0.00001 2.05600 R16 2.05854 -0.00001 -0.00011 0.00016 0.00005 2.05859 R17 2.77949 0.03577 0.00000 0.00000 0.00000 2.77949 R18 1.81958 -0.00013 -0.00029 0.00020 -0.00008 1.81950 R19 2.68469 0.00052 0.00063 0.00085 0.00148 2.68617 A1 1.87436 0.00001 -0.00005 0.00024 0.00019 1.87455 A2 1.90579 0.00001 -0.00001 0.00006 0.00005 1.90584 A3 1.93453 -0.00002 0.00004 -0.00014 -0.00010 1.93443 A4 1.88778 -0.00001 -0.00004 -0.00005 -0.00009 1.88769 A5 1.92775 0.00001 0.00021 -0.00022 -0.00001 1.92774 A6 1.93207 0.00000 -0.00015 0.00011 -0.00004 1.93203 A7 2.13250 0.00004 0.00047 -0.00026 0.00021 2.13271 A8 2.05177 -0.00004 -0.00041 0.00025 -0.00016 2.05161 A9 2.09410 0.00000 -0.00001 0.00002 0.00002 2.09411 A10 1.91579 0.00003 -0.00005 -0.00016 -0.00021 1.91558 A11 2.03991 -0.00010 0.00013 -0.00011 0.00002 2.03993 A12 1.87928 0.00002 -0.00002 -0.00002 -0.00004 1.87924 A13 1.89377 0.00001 0.00021 -0.00025 -0.00004 1.89373 A14 1.86875 0.00001 0.00012 0.00023 0.00035 1.86910 A15 1.85857 0.00004 -0.00040 0.00036 -0.00004 1.85853 A16 1.91517 0.00002 -0.00011 0.00022 0.00011 1.91528 A17 1.93925 0.00004 0.00009 -0.00007 0.00002 1.93927 A18 1.96281 -0.00015 0.00005 -0.00034 -0.00029 1.96252 A19 1.92133 -0.00002 0.00006 0.00009 0.00015 1.92148 A20 1.88762 -0.00002 -0.00040 -0.00013 -0.00054 1.88709 A21 1.83568 0.00014 0.00031 0.00024 0.00055 1.83623 A22 1.93036 -0.00002 -0.00010 0.00003 -0.00008 1.93028 A23 1.92575 -0.00001 0.00003 -0.00022 -0.00019 1.92556 A24 1.92295 0.00006 0.00011 0.00014 0.00025 1.92320 A25 1.89376 0.00001 0.00005 -0.00002 0.00003 1.89379 A26 1.89148 -0.00001 -0.00003 0.00004 0.00001 1.89149 A27 1.89873 -0.00002 -0.00006 0.00004 -0.00002 1.89871 A28 1.96368 -0.00027 -0.00009 -0.00037 -0.00046 1.96322 A29 1.77557 -0.00003 0.00017 -0.00045 -0.00028 1.77529 A30 1.90320 0.00010 -0.00009 -0.00002 -0.00011 1.90308 A31 1.76779 0.00011 -0.00017 0.00038 0.00021 1.76800 D1 -0.64963 0.00001 -0.00203 0.00487 0.00284 -0.64679 D2 2.59738 0.00003 -0.00262 0.00476 0.00214 2.59952 D3 1.42562 0.00002 -0.00193 0.00494 0.00302 1.42864 D4 -1.61055 0.00004 -0.00252 0.00483 0.00231 -1.60824 D5 -2.76716 0.00001 -0.00194 0.00481 0.00287 -2.76429 D6 0.47986 0.00003 -0.00254 0.00470 0.00217 0.48202 D7 3.09222 0.00001 -0.00137 0.00090 -0.00047 3.09175 D8 -1.02547 -0.00003 -0.00103 0.00034 -0.00069 -1.02616 D9 1.06370 -0.00003 -0.00147 0.00072 -0.00075 1.06295 D10 -0.15728 -0.00001 -0.00079 0.00103 0.00024 -0.15704 D11 2.00821 -0.00005 -0.00044 0.00046 0.00002 2.00823 D12 -2.18580 -0.00005 -0.00089 0.00085 -0.00004 -2.18584 D13 1.88472 -0.00003 0.00124 -0.00074 0.00050 1.88522 D14 -1.15387 -0.00001 0.00063 -0.00083 -0.00020 -1.15407 D15 0.90950 -0.00004 0.00097 -0.00039 0.00057 0.91007 D16 3.03835 -0.00003 0.00103 -0.00018 0.00086 3.03921 D17 -1.19234 0.00007 0.00152 -0.00015 0.00137 -1.19097 D18 3.08615 -0.00007 0.00117 -0.00090 0.00027 3.08642 D19 -1.06818 -0.00006 0.00124 -0.00069 0.00055 -1.06763 D20 0.98431 0.00004 0.00173 -0.00066 0.00107 0.98538 D21 -1.19069 -0.00003 0.00121 -0.00058 0.00064 -1.19005 D22 0.93816 -0.00002 0.00128 -0.00036 0.00092 0.93908 D23 2.99066 0.00008 0.00177 -0.00033 0.00143 2.99209 D24 1.04579 -0.00003 -0.00001 -0.00019 -0.00020 1.04559 D25 3.14126 -0.00004 0.00000 -0.00034 -0.00034 3.14093 D26 -1.04503 -0.00004 0.00002 -0.00034 -0.00032 -1.04535 D27 -3.11213 0.00000 -0.00004 0.00010 0.00006 -3.11207 D28 -1.01666 -0.00001 -0.00003 -0.00005 -0.00008 -1.01674 D29 1.08023 0.00000 -0.00001 -0.00005 -0.00007 1.08017 D30 -1.08251 0.00004 -0.00032 0.00012 -0.00020 -1.08271 D31 1.01296 0.00003 -0.00030 -0.00004 -0.00034 1.01263 D32 3.10985 0.00004 -0.00029 -0.00004 -0.00032 3.10953 D33 1.35382 -0.00011 -0.00096 0.00005 -0.00091 1.35291 D34 -0.76383 -0.00003 -0.00058 0.00008 -0.00050 -0.76433 D35 -2.81644 -0.00006 -0.00062 -0.00008 -0.00070 -2.81713 D36 1.86457 -0.00004 -0.00390 -0.00160 -0.00550 1.85907 D37 -1.69384 -0.00004 -0.00145 0.00078 -0.00067 -1.69451 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.011165 0.001800 NO RMS Displacement 0.001803 0.001200 NO Predicted change in Energy=-1.192206D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458352 1.470753 1.121082 2 1 0 0.931784 2.419152 1.234306 3 1 0 1.170652 0.833283 1.964911 4 1 0 2.530912 1.647601 1.179760 5 6 0 1.102898 0.819008 -0.167290 6 1 0 0.439671 -1.597451 0.652401 7 6 0 -0.273880 0.879117 -0.734182 8 1 0 -0.295527 0.379284 -1.704655 9 6 0 -1.410129 0.308733 0.134750 10 1 0 -1.372200 0.755513 1.132066 11 6 0 -2.764606 0.564449 -0.499876 12 1 0 -2.821983 0.096558 -1.483410 13 1 0 -3.557231 0.156083 0.123583 14 1 0 -2.928047 1.634893 -0.618780 15 8 0 2.027451 0.068870 -0.750590 16 8 0 1.719972 -1.367197 -0.669646 17 1 0 1.453908 -1.561482 -1.574367 18 1 0 -0.515809 1.933798 -0.909533 19 8 0 -1.326798 -1.098692 0.278761 20 8 0 -0.318614 -1.408404 1.231750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090666 0.000000 3 H 1.095986 1.762333 0.000000 4 H 1.088625 1.776366 1.769147 0.000000 5 C 1.486950 2.134060 2.133325 2.130806 0.000000 6 H 3.266688 4.088262 2.857531 3.896378 2.636482 7 C 2.606274 2.774937 3.061679 3.481465 1.490134 8 H 3.500312 3.782175 3.977626 4.232875 2.124251 9 C 3.248280 3.338779 3.207035 4.291436 2.582037 10 H 2.919540 2.843675 2.676896 4.004045 2.796153 11 C 4.613271 4.484485 4.651205 5.660116 3.890116 12 H 5.195484 5.183742 5.326802 6.176706 4.202237 13 H 5.280097 5.148440 5.118786 6.356541 4.716024 14 H 4.721711 4.352847 4.910944 5.747620 4.137394 15 O 2.406721 3.265597 2.948284 2.544035 1.325799 16 O 3.365875 4.310767 3.476313 3.628627 2.326507 17 H 4.057082 4.899663 4.282711 4.363870 2.787437 18 H 2.869689 2.631945 3.509659 3.705342 2.100927 19 O 3.881831 4.288296 3.579509 4.820358 3.127292 20 O 3.385174 4.026621 2.789373 4.178716 2.989878 6 7 8 9 10 6 H 0.000000 7 C 2.926629 0.000000 8 H 3.162865 1.091842 0.000000 9 C 2.706152 1.539949 2.151913 0.000000 10 H 3.008222 2.168979 3.057411 1.093477 0.000000 11 C 4.033479 2.521435 2.753568 1.517481 2.153726 12 H 4.250852 2.768857 2.551836 2.157960 3.062158 13 H 4.396562 3.469716 3.745796 2.152550 2.480064 14 H 4.837921 2.762086 3.112209 2.151879 2.501885 15 O 2.695563 2.439855 2.530380 3.557853 3.946328 16 O 1.854723 3.004254 2.860713 3.640512 4.160961 17 H 2.447134 3.106072 2.616117 3.823806 4.547541 18 H 3.977725 1.096188 1.759903 2.128655 2.507965 19 O 1.873174 2.458946 2.679902 1.417225 2.041634 20 O 0.972821 3.016561 3.437853 2.311573 2.408841 11 12 13 14 15 11 C 0.000000 12 H 1.090667 0.000000 13 H 1.087987 1.768208 0.000000 14 H 1.089358 1.767854 1.770269 0.000000 15 O 4.824134 4.904570 5.653358 5.198727 0.000000 16 O 4.885850 4.840883 5.549637 5.533463 1.470845 17 H 4.844582 4.587005 5.562785 5.507403 1.914577 18 H 2.664587 3.003868 3.671218 2.448014 3.157751 19 O 2.332296 2.601816 2.563859 3.292729 3.697804 20 O 3.587973 3.987964 3.763548 4.415343 3.408230 16 17 18 19 20 16 O 0.000000 17 H 0.962838 0.000000 18 H 3.994100 4.066788 0.000000 19 O 3.202246 3.373512 3.356447 0.000000 20 O 2.787981 3.322583 3.974202 1.421458 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430461 -1.464168 1.148948 2 1 0 -0.894989 -2.406812 1.268299 3 1 0 -1.142217 -0.815414 1.983945 4 1 0 -2.501020 -1.649492 1.217231 5 6 0 -1.089816 -0.823049 -0.148722 6 1 0 -0.441488 1.607467 0.640773 7 6 0 0.283343 -0.877434 -0.724894 8 1 0 0.293774 -0.387697 -1.700685 9 6 0 1.420838 -0.288287 0.129772 10 1 0 1.393863 -0.724832 1.131966 11 6 0 2.772891 -0.539165 -0.511915 12 1 0 2.819230 -0.081202 -1.500690 13 1 0 3.566418 -0.117529 0.101480 14 1 0 2.944646 -1.609377 -0.620769 15 8 0 -2.024907 -0.086985 -0.733154 16 8 0 -1.729177 1.352416 -0.669495 17 1 0 -1.471255 1.539403 -1.578103 18 1 0 0.533044 -1.931812 -0.890922 19 8 0 1.326478 1.119820 0.259618 20 8 0 0.322508 1.430988 1.216573 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1568806 1.1874029 1.0240511 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 511.6604795582 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 = 511.6479210454 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.61D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-15-b59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000276 -0.000099 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 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) = -497.852439351 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7638, 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 -0.000006093 0.000004185 -0.000007000 2 1 -0.000000415 -0.000037601 0.000003751 3 1 0.000033424 0.000007963 -0.000010606 4 1 -0.000013895 0.000017412 -0.000002911 5 6 -0.000024357 0.000040304 0.000008256 6 1 -0.000085799 0.000004775 0.000023830 7 6 0.000011448 0.000007213 -0.000018105 8 1 -0.000005424 0.000008970 0.000018236 9 6 0.000019726 0.000048089 -0.000020417 10 1 0.000001213 -0.000021800 -0.000021690 11 6 -0.000036915 0.000007538 0.000004785 12 1 0.000002856 0.000010029 0.000019021 13 1 0.000001381 0.000012138 -0.000014871 14 1 0.000003196 -0.000030908 0.000003324 15 8 0.007467326 0.034894674 -0.001933698 16 8 -0.007484086 -0.034924454 0.001875994 17 1 0.000017885 -0.000021901 0.000078187 18 1 0.000004549 -0.000014585 -0.000000184 19 8 0.000041080 -0.000007836 0.000013721 20 8 0.000052899 -0.000004203 -0.000019621 ------------------------------------------------------------------- Cartesian Forces: Max 0.034924454 RMS 0.006527405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035783071 RMS 0.003836404 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 2 1 4 3 6 5 7 8 9 10 11 12 DE= -1.17D-06 DEPred=-1.19D-06 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 9.28D-03 DXNew= 1.5118D-01 2.7850D-02 Trust test= 9.80D-01 RLast= 9.28D-03 DXMaxT set to 8.99D-02 ITU= 1 1 0 0 1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00319 0.00392 0.00461 0.00693 0.01199 Eigenvalues --- 0.01405 0.02228 0.02991 0.04061 0.04570 Eigenvalues --- 0.05154 0.05500 0.05652 0.05673 0.06161 Eigenvalues --- 0.07280 0.07392 0.07915 0.09979 0.13895 Eigenvalues --- 0.15684 0.15953 0.15994 0.16000 0.16068 Eigenvalues --- 0.16082 0.16376 0.17667 0.19561 0.20769 Eigenvalues --- 0.23028 0.24996 0.26307 0.27758 0.30660 Eigenvalues --- 0.32564 0.33060 0.33441 0.33657 0.33980 Eigenvalues --- 0.34010 0.34056 0.34177 0.34195 0.34311 Eigenvalues --- 0.35739 0.36750 0.41074 0.49855 0.50412 Eigenvalues --- 0.51560 0.54174 0.685561000.000001000.00000 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=-4.06010137D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19594 -0.10222 -0.04366 -0.03941 -0.01066 Iteration 1 RMS(Cart)= 0.00242144 RMS(Int)= 0.00000630 Iteration 2 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 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 2.06106 -0.00003 -0.00001 -0.00014 -0.00015 2.06091 R2 2.07111 -0.00002 -0.00001 -0.00009 -0.00009 2.07102 R3 2.05720 -0.00001 0.00002 -0.00001 0.00002 2.05722 R4 2.80993 -0.00001 -0.00001 0.00000 -0.00001 2.80991 R5 2.81594 0.00000 -0.00001 0.00006 0.00005 2.81600 R6 2.50540 0.00002 -0.00005 -0.00016 -0.00021 2.50519 R7 1.83836 -0.00008 0.00006 -0.00014 -0.00009 1.83828 R8 2.06328 -0.00002 0.00000 -0.00007 -0.00008 2.06321 R9 2.91008 -0.00002 -0.00006 -0.00013 -0.00019 2.90989 R10 2.07150 -0.00001 -0.00001 -0.00007 -0.00007 2.07142 R11 2.06637 -0.00003 -0.00003 -0.00012 -0.00015 2.06623 R12 2.86762 0.00002 -0.00002 0.00008 0.00006 2.86769 R13 2.67817 0.00001 0.00007 0.00003 0.00010 2.67827 R14 2.06106 -0.00002 0.00000 -0.00007 -0.00008 2.06098 R15 2.05600 -0.00001 0.00000 -0.00004 -0.00004 2.05596 R16 2.05859 -0.00003 0.00002 -0.00008 -0.00006 2.05853 R17 2.77949 0.03578 0.00000 0.00000 0.00000 2.77949 R18 1.81950 -0.00007 0.00002 -0.00015 -0.00013 1.81937 R19 2.68617 -0.00002 0.00031 0.00008 0.00038 2.68655 A1 1.87455 0.00000 0.00007 0.00008 0.00015 1.87470 A2 1.90584 0.00000 0.00002 0.00002 0.00004 1.90588 A3 1.93443 0.00000 -0.00004 -0.00008 -0.00012 1.93432 A4 1.88769 -0.00001 -0.00001 -0.00011 -0.00012 1.88757 A5 1.92774 0.00001 -0.00003 -0.00004 -0.00007 1.92767 A6 1.93203 0.00001 0.00000 0.00012 0.00012 1.93215 A7 2.13271 0.00001 0.00001 -0.00010 -0.00009 2.13262 A8 2.05161 -0.00003 0.00002 -0.00001 0.00001 2.05162 A9 2.09411 0.00002 -0.00001 0.00012 0.00011 2.09423 A10 1.91558 0.00001 -0.00005 0.00006 0.00001 1.91559 A11 2.03993 0.00001 0.00000 -0.00007 -0.00007 2.03987 A12 1.87924 -0.00001 -0.00002 -0.00007 -0.00009 1.87916 A13 1.89373 -0.00001 -0.00003 -0.00007 -0.00010 1.89362 A14 1.86910 0.00000 0.00008 0.00007 0.00014 1.86924 A15 1.85853 0.00000 0.00003 0.00009 0.00013 1.85866 A16 1.91528 -0.00001 0.00008 0.00005 0.00013 1.91541 A17 1.93927 0.00002 -0.00006 0.00018 0.00012 1.93939 A18 1.96252 0.00000 -0.00004 -0.00017 -0.00021 1.96231 A19 1.92148 0.00000 0.00003 0.00002 0.00005 1.92153 A20 1.88709 0.00000 -0.00003 -0.00025 -0.00028 1.88681 A21 1.83623 -0.00001 0.00003 0.00015 0.00018 1.83641 A22 1.93028 -0.00001 0.00000 -0.00005 -0.00005 1.93023 A23 1.92556 0.00002 -0.00008 0.00010 0.00002 1.92558 A24 1.92320 0.00000 0.00002 0.00002 0.00005 1.92325 A25 1.89379 -0.00001 0.00002 -0.00002 0.00000 1.89379 A26 1.89149 0.00000 0.00002 -0.00002 0.00000 1.89149 A27 1.89871 -0.00001 0.00002 -0.00003 -0.00002 1.89869 A28 1.96322 0.00005 -0.00014 0.00017 0.00003 1.96325 A29 1.77529 0.00006 -0.00014 0.00028 0.00014 1.77542 A30 1.90308 0.00003 -0.00011 0.00004 -0.00007 1.90301 A31 1.76800 -0.00006 -0.00001 -0.00031 -0.00032 1.76768 D1 -0.64679 0.00002 0.00099 0.00525 0.00624 -0.64055 D2 2.59952 0.00002 0.00077 0.00507 0.00584 2.60536 D3 1.42864 0.00002 0.00103 0.00528 0.00630 1.43494 D4 -1.60824 0.00002 0.00080 0.00510 0.00590 -1.60234 D5 -2.76429 0.00002 0.00100 0.00519 0.00619 -2.75810 D6 0.48202 0.00002 0.00077 0.00501 0.00579 0.48781 D7 3.09175 0.00000 -0.00010 0.00055 0.00045 3.09221 D8 -1.02616 0.00000 -0.00018 0.00045 0.00027 -1.02590 D9 1.06295 0.00000 -0.00015 0.00048 0.00032 1.06327 D10 -0.15704 0.00000 0.00013 0.00073 0.00086 -0.15618 D11 2.00823 0.00000 0.00005 0.00063 0.00067 2.00890 D12 -2.18584 0.00000 0.00008 0.00065 0.00073 -2.18511 D13 1.88522 -0.00001 0.00011 -0.00085 -0.00074 1.88449 D14 -1.15407 -0.00002 -0.00011 -0.00101 -0.00112 -1.15519 D15 0.91007 -0.00001 -0.00012 -0.00077 -0.00089 0.90918 D16 3.03921 -0.00001 -0.00007 -0.00059 -0.00066 3.03855 D17 -1.19097 -0.00001 -0.00011 -0.00038 -0.00049 -1.19146 D18 3.08642 0.00000 -0.00021 -0.00080 -0.00102 3.08540 D19 -1.06763 0.00000 -0.00017 -0.00062 -0.00078 -1.06841 D20 0.98538 0.00000 -0.00020 -0.00042 -0.00062 0.98476 D21 -1.19005 -0.00001 -0.00012 -0.00071 -0.00083 -1.19089 D22 0.93908 0.00000 -0.00007 -0.00053 -0.00060 0.93848 D23 2.99209 0.00000 -0.00011 -0.00032 -0.00043 2.99166 D24 1.04559 0.00000 -0.00005 -0.00035 -0.00040 1.04519 D25 3.14093 0.00000 -0.00008 -0.00034 -0.00042 3.14050 D26 -1.04535 0.00000 -0.00009 -0.00031 -0.00040 -1.04575 D27 -3.11207 0.00000 0.00003 -0.00015 -0.00012 -3.11220 D28 -1.01674 0.00000 0.00000 -0.00014 -0.00014 -1.01688 D29 1.08017 0.00001 -0.00002 -0.00010 -0.00012 1.08005 D30 -1.08271 -0.00001 0.00002 -0.00035 -0.00033 -1.08304 D31 1.01263 -0.00001 -0.00001 -0.00033 -0.00035 1.01228 D32 3.10953 -0.00001 -0.00002 -0.00030 -0.00032 3.10921 D33 1.35291 -0.00001 0.00021 -0.00027 -0.00006 1.35285 D34 -0.76433 -0.00001 0.00016 -0.00006 0.00010 -0.76422 D35 -2.81713 0.00001 0.00013 -0.00005 0.00008 -2.81705 D36 1.85907 0.00001 0.00034 0.00278 0.00312 1.86219 D37 -1.69451 -0.00003 0.00016 -0.00044 -0.00028 -1.69479 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.010207 0.001800 NO RMS Displacement 0.002421 0.001200 NO Predicted change in Energy=-4.624727D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458020 1.470558 1.120935 2 1 0 0.926722 2.415935 1.236561 3 1 0 1.175863 0.830468 1.964588 4 1 0 2.529777 1.653002 1.177278 5 6 0 1.102769 0.818559 -0.167356 6 1 0 0.438796 -1.597904 0.651811 7 6 0 -0.273945 0.878781 -0.734469 8 1 0 -0.295649 0.378365 -1.704595 9 6 0 -1.410321 0.309116 0.134590 10 1 0 -1.371920 0.755570 1.131950 11 6 0 -2.764857 0.565598 -0.499681 12 1 0 -2.822561 0.098091 -1.483333 13 1 0 -3.557513 0.157307 0.123754 14 1 0 -2.927945 1.636109 -0.618179 15 8 0 2.027425 0.068609 -0.750477 16 8 0 1.720792 -1.367581 -0.668505 17 1 0 1.457278 -1.563336 -1.573581 18 1 0 -0.515450 1.933430 -0.910352 19 8 0 -1.327459 -1.098392 0.278579 20 8 0 -0.319043 -1.408415 1.231524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090589 0.000000 3 H 1.095936 1.762327 0.000000 4 H 1.088633 1.776334 1.769039 0.000000 5 C 1.486942 2.133913 2.133229 2.130889 0.000000 6 H 3.267163 4.085450 2.857209 3.900860 2.636511 7 C 2.606228 2.772977 3.064178 3.480668 1.490162 8 H 3.500266 3.781043 3.979026 4.232366 2.124252 9 C 3.247954 3.333886 3.210771 4.291573 2.581922 10 H 2.918885 2.837519 2.681436 4.003833 2.795755 11 C 4.612812 4.479513 4.655325 5.659309 3.890110 12 H 5.195118 5.179512 5.330284 6.176093 4.202271 13 H 5.279637 5.142772 5.123150 6.356266 4.715954 14 H 4.721082 4.348178 4.915382 5.745492 4.137425 15 O 2.406630 3.266467 2.945703 2.545369 1.325687 16 O 3.365438 4.309851 3.472974 3.631156 2.326438 17 H 4.057700 4.900305 4.281137 4.366041 2.788651 18 H 2.869662 2.630952 3.513167 3.702735 2.100860 19 O 3.881747 4.283638 3.581864 4.822458 3.127230 20 O 3.385065 4.022139 2.790112 4.182223 2.989619 6 7 8 9 10 6 H 0.000000 7 C 2.926387 0.000000 8 H 3.161914 1.091802 0.000000 9 C 2.706192 1.539848 2.151718 0.000000 10 H 3.008000 2.168928 3.057226 1.093400 0.000000 11 C 4.033616 2.521478 2.753881 1.517514 2.153736 12 H 4.251080 2.768704 2.552018 2.157922 3.062081 13 H 4.396600 3.469710 3.745862 2.152579 2.480160 14 H 4.838043 2.762388 3.113070 2.151919 2.501902 15 O 2.695815 2.439865 2.530408 3.557989 3.946010 16 O 1.854669 3.004908 2.861442 3.641448 4.161043 17 H 2.447625 3.108887 2.619183 3.827146 4.549899 18 H 3.977594 1.096150 1.759932 2.128637 2.508365 19 O 1.873091 2.458734 2.679258 1.417278 2.041420 20 O 0.972775 3.016360 3.437139 2.311723 2.408588 11 12 13 14 15 11 C 0.000000 12 H 1.090625 0.000000 13 H 1.087968 1.768159 0.000000 14 H 1.089327 1.767794 1.770218 0.000000 15 O 4.824507 4.905132 5.653643 5.199063 0.000000 16 O 4.887405 4.842954 5.550987 5.534930 1.470845 17 H 4.848922 4.591896 5.566838 5.511753 1.914631 18 H 2.664479 3.003255 3.671258 2.448245 3.157425 19 O 2.332523 2.602160 2.563960 3.292905 3.698120 20 O 3.588287 3.988435 3.763818 4.415529 3.408202 16 17 18 19 20 16 O 0.000000 17 H 0.962768 0.000000 18 H 3.994489 4.069263 0.000000 19 O 3.203321 3.376600 3.356317 0.000000 20 O 2.787956 3.323842 3.974184 1.421662 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429352 -1.464455 1.149217 2 1 0 -0.888607 -2.403660 1.271182 3 1 0 -1.147042 -0.812712 1.983848 4 1 0 -2.498962 -1.656000 1.215294 5 6 0 -1.089306 -0.823281 -0.148574 6 1 0 -0.441646 1.607860 0.639640 7 6 0 0.283810 -0.877154 -0.724970 8 1 0 0.293993 -0.387121 -1.700571 9 6 0 1.421108 -0.287796 0.129631 10 1 0 1.393930 -0.723729 1.132002 11 6 0 2.773365 -0.538840 -0.511639 12 1 0 2.819751 -0.081533 -1.500670 13 1 0 3.566688 -0.116627 0.101592 14 1 0 2.945397 -1.609049 -0.619760 15 8 0 -2.024938 -0.088129 -0.733033 16 8 0 -1.730889 1.351591 -0.668785 17 1 0 -1.475657 1.539894 -1.577808 18 1 0 0.533697 -1.931414 -0.891211 19 8 0 1.326394 1.120382 0.259023 20 8 0 0.322021 1.431562 1.215854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1571730 1.1872756 1.0238267 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 511.6490920661 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 = 511.6365354268 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.61D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-15-b59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000113 -0.000058 -0.000238 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 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) = -497.852439951 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7638, 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 0.000015122 -0.000016155 -0.000029631 2 1 -0.000006319 -0.000008971 0.000013916 3 1 0.000017006 -0.000001909 0.000009084 4 1 0.000002891 0.000016397 0.000001445 5 6 -0.000095200 0.000082202 0.000010729 6 1 -0.000032531 -0.000001579 0.000033599 7 6 0.000039326 -0.000010264 -0.000016087 8 1 -0.000000634 0.000007232 -0.000005741 9 6 0.000018880 -0.000000904 -0.000001885 10 1 -0.000002142 0.000023329 0.000012400 11 6 -0.000005405 -0.000024382 0.000022682 12 1 -0.000002808 -0.000000847 -0.000006362 13 1 -0.000005662 0.000006333 -0.000005074 14 1 0.000009313 -0.000010403 0.000003930 15 8 0.007515503 0.034919320 -0.001987305 16 8 -0.007465155 -0.034984268 0.001977198 17 1 -0.000004045 -0.000004846 0.000012928 18 1 -0.000004674 0.000007424 -0.000011022 19 8 0.000068399 -0.000027300 0.000076035 20 8 -0.000061863 0.000029593 -0.000110839 ------------------------------------------------------------------- Cartesian Forces: Max 0.034984268 RMS 0.006536285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035827441 RMS 0.003841158 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 2 1 4 3 6 5 7 8 9 10 11 12 13 DE= -6.00D-07 DEPred=-4.62D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.55D-02 DXMaxT set to 8.99D-02 ITU= 0 1 1 0 0 1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00391 0.00445 0.00762 0.01234 Eigenvalues --- 0.01412 0.02259 0.03005 0.04066 0.04613 Eigenvalues --- 0.05205 0.05518 0.05668 0.05676 0.06163 Eigenvalues --- 0.07283 0.07392 0.07922 0.09982 0.13932 Eigenvalues --- 0.15865 0.15985 0.15991 0.16024 0.16069 Eigenvalues --- 0.16216 0.16718 0.18714 0.19519 0.20901 Eigenvalues --- 0.22759 0.25146 0.27532 0.27790 0.30789 Eigenvalues --- 0.32747 0.33221 0.33449 0.33869 0.34006 Eigenvalues --- 0.34040 0.34093 0.34191 0.34217 0.34354 Eigenvalues --- 0.35532 0.37134 0.43144 0.49483 0.49907 Eigenvalues --- 0.52991 0.54507 0.703961000.000001000.00000 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=-4.06750323D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72622 -0.65789 -0.05801 0.00361 -0.01393 Iteration 1 RMS(Cart)= 0.00362415 RMS(Int)= 0.00001662 Iteration 2 RMS(Cart)= 0.00001719 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 2.06091 0.00000 -0.00011 -0.00001 -0.00012 2.06079 R2 2.07102 0.00001 -0.00007 0.00003 -0.00004 2.07098 R3 2.05722 0.00000 0.00002 0.00010 0.00011 2.05733 R4 2.80991 0.00000 -0.00002 0.00010 0.00009 2.81000 R5 2.81600 -0.00001 0.00003 0.00007 0.00010 2.81610 R6 2.50519 0.00007 -0.00017 -0.00005 -0.00022 2.50496 R7 1.83828 -0.00004 -0.00005 -0.00003 -0.00008 1.83820 R8 2.06321 0.00000 -0.00006 0.00003 -0.00003 2.06318 R9 2.90989 0.00002 -0.00016 0.00010 -0.00006 2.90983 R10 2.07142 0.00001 -0.00006 0.00006 0.00001 2.07143 R11 2.06623 0.00002 -0.00012 0.00010 -0.00002 2.06621 R12 2.86769 -0.00001 0.00004 -0.00003 0.00002 2.86770 R13 2.67827 0.00000 0.00009 0.00008 0.00017 2.67844 R14 2.06098 0.00001 -0.00006 0.00006 0.00000 2.06098 R15 2.05596 0.00000 -0.00003 0.00003 0.00001 2.05597 R16 2.05853 -0.00001 -0.00004 0.00001 -0.00003 2.05850 R17 2.77949 0.03583 0.00000 0.00000 0.00000 2.77949 R18 1.81937 -0.00001 -0.00009 0.00006 -0.00003 1.81934 R19 2.68655 -0.00013 0.00037 -0.00023 0.00015 2.68670 A1 1.87470 -0.00001 0.00013 0.00000 0.00013 1.87483 A2 1.90588 -0.00001 0.00003 -0.00003 0.00000 1.90588 A3 1.93432 0.00001 -0.00009 0.00005 -0.00004 1.93427 A4 1.88757 -0.00001 -0.00009 -0.00013 -0.00022 1.88735 A5 1.92767 0.00001 -0.00006 -0.00006 -0.00012 1.92755 A6 1.93215 0.00001 0.00008 0.00016 0.00025 1.93239 A7 2.13262 0.00004 -0.00006 0.00011 0.00005 2.13267 A8 2.05162 -0.00004 0.00001 -0.00011 -0.00010 2.05152 A9 2.09423 -0.00001 0.00007 -0.00008 -0.00001 2.09422 A10 1.91559 0.00000 -0.00001 -0.00002 -0.00003 1.91556 A11 2.03987 -0.00001 -0.00006 -0.00013 -0.00020 2.03967 A12 1.87916 0.00000 -0.00006 0.00005 -0.00001 1.87915 A13 1.89362 0.00001 -0.00009 -0.00002 -0.00010 1.89352 A14 1.86924 -0.00001 0.00013 -0.00005 0.00008 1.86932 A15 1.85866 0.00000 0.00011 0.00018 0.00029 1.85895 A16 1.91541 -0.00001 0.00011 0.00007 0.00018 1.91559 A17 1.93939 0.00001 0.00008 0.00003 0.00010 1.93949 A18 1.96231 0.00002 -0.00018 0.00002 -0.00016 1.96216 A19 1.92153 0.00000 0.00005 -0.00008 -0.00003 1.92150 A20 1.88681 0.00001 -0.00023 0.00019 -0.00003 1.88677 A21 1.83641 -0.00003 0.00015 -0.00023 -0.00008 1.83633 A22 1.93023 0.00000 -0.00004 0.00007 0.00003 1.93026 A23 1.92558 0.00002 -0.00001 0.00007 0.00007 1.92564 A24 1.92325 -0.00002 0.00005 -0.00014 -0.00009 1.92315 A25 1.89379 -0.00001 0.00000 0.00000 0.00001 1.89380 A26 1.89149 0.00000 0.00000 0.00000 0.00000 1.89149 A27 1.89869 0.00000 -0.00001 0.00000 -0.00001 1.89868 A28 1.96325 0.00002 -0.00003 -0.00011 -0.00014 1.96311 A29 1.77542 0.00001 0.00007 -0.00018 -0.00011 1.77531 A30 1.90301 0.00001 -0.00007 0.00002 -0.00005 1.90296 A31 1.76768 0.00001 -0.00021 0.00039 0.00018 1.76786 D1 -0.64055 0.00001 0.00477 0.00494 0.00971 -0.63084 D2 2.60536 0.00002 0.00448 0.00591 0.01040 2.61575 D3 1.43494 0.00001 0.00483 0.00494 0.00977 1.44471 D4 -1.60234 0.00002 0.00454 0.00591 0.01045 -1.59189 D5 -2.75810 0.00001 0.00474 0.00483 0.00957 -2.74853 D6 0.48781 0.00002 0.00445 0.00581 0.01026 0.49807 D7 3.09221 0.00000 0.00032 0.00106 0.00139 3.09359 D8 -1.02590 0.00001 0.00015 0.00092 0.00107 -1.02483 D9 1.06327 0.00001 0.00021 0.00110 0.00131 1.06458 D10 -0.15618 0.00000 0.00061 0.00006 0.00068 -0.15550 D11 2.00890 0.00000 0.00044 -0.00008 0.00036 2.00926 D12 -2.18511 0.00000 0.00050 0.00010 0.00060 -2.18452 D13 1.88449 0.00000 -0.00052 -0.00052 -0.00105 1.88344 D14 -1.15519 0.00001 -0.00080 0.00042 -0.00038 -1.15557 D15 0.90918 0.00001 -0.00055 -0.00007 -0.00062 0.90856 D16 3.03855 0.00001 -0.00035 -0.00011 -0.00047 3.03808 D17 -1.19146 -0.00001 -0.00022 -0.00038 -0.00060 -1.19206 D18 3.08540 0.00001 -0.00068 -0.00021 -0.00090 3.08451 D19 -1.06841 0.00001 -0.00049 -0.00026 -0.00074 -1.06916 D20 0.98476 -0.00001 -0.00036 -0.00052 -0.00088 0.98389 D21 -1.19089 0.00001 -0.00052 -0.00019 -0.00070 -1.19159 D22 0.93848 0.00001 -0.00032 -0.00023 -0.00055 0.93793 D23 2.99166 -0.00001 -0.00019 -0.00049 -0.00068 2.99097 D24 1.04519 0.00000 -0.00031 -0.00022 -0.00053 1.04465 D25 3.14050 0.00001 -0.00034 -0.00012 -0.00046 3.14004 D26 -1.04575 0.00001 -0.00032 -0.00017 -0.00049 -1.04624 D27 -3.11220 0.00000 -0.00008 -0.00017 -0.00026 -3.11245 D28 -1.01688 0.00000 -0.00011 -0.00008 -0.00018 -1.01706 D29 1.08005 0.00000 -0.00009 -0.00012 -0.00021 1.07983 D30 -1.08304 -0.00001 -0.00024 -0.00011 -0.00035 -1.08339 D31 1.01228 -0.00001 -0.00026 -0.00002 -0.00028 1.01200 D32 3.10921 -0.00001 -0.00025 -0.00006 -0.00031 3.10890 D33 1.35285 0.00001 -0.00005 0.00075 0.00069 1.35354 D34 -0.76422 0.00000 0.00007 0.00052 0.00059 -0.76364 D35 -2.81705 0.00001 0.00004 0.00064 0.00068 -2.81637 D36 1.86219 -0.00001 0.00238 -0.00286 -0.00048 1.86171 D37 -1.69479 -0.00002 -0.00040 0.00015 -0.00025 -1.69504 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.016483 0.001800 NO RMS Displacement 0.003624 0.001200 NO Predicted change in Energy=-4.697121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457851 1.469995 1.120966 2 1 0 0.918991 2.410426 1.241215 3 1 0 1.184586 0.825184 1.963920 4 1 0 2.528279 1.661427 1.173802 5 6 0 1.102966 0.818384 -0.167674 6 1 0 0.438183 -1.598107 0.652778 7 6 0 -0.273649 0.878599 -0.735161 8 1 0 -0.295301 0.377278 -1.704806 9 6 0 -1.410149 0.309732 0.134202 10 1 0 -1.371496 0.756270 1.131506 11 6 0 -2.764726 0.566534 -0.499874 12 1 0 -2.822655 0.099188 -1.483588 13 1 0 -3.557433 0.158375 0.123586 14 1 0 -2.927538 1.637091 -0.618198 15 8 0 2.027582 0.068198 -0.750291 16 8 0 1.720825 -1.367912 -0.667392 17 1 0 1.456900 -1.564029 -1.572253 18 1 0 -0.514739 1.933184 -0.912012 19 8 0 -1.327802 -1.097879 0.278385 20 8 0 -0.319895 -1.408068 1.231929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090524 0.000000 3 H 1.095913 1.762338 0.000000 4 H 1.088693 1.776331 1.768926 0.000000 5 C 1.486988 2.133873 2.133167 2.131149 0.000000 6 H 3.266829 4.079923 2.854566 3.906985 2.637140 7 C 2.606349 2.770370 3.068280 3.479621 1.490214 8 H 3.500366 3.779846 3.981235 4.231788 2.124265 9 C 3.247359 3.326152 3.216552 4.291744 2.581783 10 H 2.917999 2.827473 2.689092 4.003666 2.795477 11 C 4.612323 4.472259 4.662000 5.658258 3.890094 12 H 5.194762 5.173615 5.335762 6.175338 4.202306 13 H 5.279033 5.134122 5.130127 6.355943 4.715906 14 H 4.720621 4.341803 4.923017 5.742630 4.137417 15 O 2.406498 3.268196 2.941192 2.547786 1.325570 16 O 3.364684 4.308313 3.467135 3.635777 2.326233 17 H 4.056936 4.899106 4.276331 4.369466 2.788190 18 H 2.870306 2.630538 3.519425 3.699247 2.100902 19 O 3.881209 4.275901 3.584870 4.825443 3.127246 20 O 3.384663 4.014452 2.790464 4.187753 2.990069 6 7 8 9 10 6 H 0.000000 7 C 2.926970 0.000000 8 H 3.162016 1.091788 0.000000 9 C 2.706492 1.539817 2.151604 0.000000 10 H 3.007857 2.169027 3.057203 1.093391 0.000000 11 C 4.033969 2.521549 2.754221 1.517524 2.153716 12 H 4.251815 2.768583 2.552212 2.157950 3.062080 13 H 4.396614 3.469785 3.745990 2.152638 2.480263 14 H 4.838385 2.762629 3.113923 2.151851 2.501716 15 O 2.696547 2.439804 2.530300 3.557902 3.945673 16 O 1.854996 3.004885 2.861238 3.641434 4.160605 17 H 2.447388 3.108368 2.618483 3.826609 4.549057 18 H 3.978271 1.096152 1.759977 2.128831 2.509008 19 O 1.873259 2.458654 2.678654 1.417370 2.041468 20 O 0.972735 3.016692 3.436929 2.311816 2.408383 11 12 13 14 15 11 C 0.000000 12 H 1.090625 0.000000 13 H 1.087971 1.768167 0.000000 14 H 1.089313 1.767781 1.770202 0.000000 15 O 4.824652 4.905454 5.653688 5.199240 0.000000 16 O 4.887772 4.843735 5.551145 5.535319 1.470845 17 H 4.848858 4.592248 5.566515 5.511868 1.914540 18 H 2.664588 3.002785 3.671566 2.448591 3.157170 19 O 2.332533 2.602327 2.563863 3.292884 3.698177 20 O 3.588230 3.988692 3.763485 4.415402 3.408696 16 17 18 19 20 16 O 0.000000 17 H 0.962751 0.000000 18 H 3.994349 4.068634 0.000000 19 O 3.203364 3.375903 3.356405 0.000000 20 O 2.788113 3.323366 3.974722 1.421738 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428813 -1.463547 1.150106 2 1 0 -0.880173 -2.397382 1.277333 3 1 0 -1.155795 -0.806454 1.983602 4 1 0 -2.496968 -1.664472 1.212783 5 6 0 -1.089226 -0.823587 -0.148457 6 1 0 -0.441780 1.608431 0.639331 7 6 0 0.283879 -0.877350 -0.725024 8 1 0 0.293932 -0.387118 -1.700510 9 6 0 1.420981 -0.287720 0.129593 10 1 0 1.393600 -0.723015 1.132226 11 6 0 2.773457 -0.539029 -0.511134 12 1 0 2.820009 -0.082588 -1.500557 13 1 0 3.566595 -0.116191 0.101908 14 1 0 2.945640 -1.609298 -0.618275 15 8 0 -2.025030 -0.088983 -0.733065 16 8 0 -1.731414 1.350829 -0.668910 17 1 0 -1.475738 1.538933 -1.577831 18 1 0 0.533771 -1.931586 -0.891428 19 8 0 1.326222 1.120625 0.258132 20 8 0 0.322128 1.432297 1.215208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1573946 1.1872633 1.0238546 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 511.6522528893 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 = 511.6396942140 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.61D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-15-b59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000289 -0.000008 -0.000103 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 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) = -497.852440373 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7638, 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 0.000031419 -0.000025619 -0.000050407 2 1 0.000000039 0.000004620 0.000012296 3 1 0.000000603 -0.000003638 0.000011184 4 1 0.000000742 0.000007687 -0.000000867 5 6 -0.000188997 0.000150697 0.000066820 6 1 -0.000023440 0.000010183 -0.000007341 7 6 0.000065073 -0.000021643 0.000007406 8 1 -0.000002496 0.000016707 -0.000018241 9 6 -0.000013105 -0.000052421 -0.000008125 10 1 0.000008375 0.000022997 0.000011099 11 6 0.000003794 -0.000016335 0.000015577 12 1 -0.000003514 -0.000001722 -0.000006167 13 1 0.000002111 0.000005425 -0.000002438 14 1 0.000003130 0.000000910 -0.000002369 15 8 0.007587749 0.034881217 -0.002038056 16 8 -0.007457044 -0.034993933 0.002003860 17 1 -0.000005942 -0.000018584 -0.000003599 18 1 -0.000016436 -0.000000103 -0.000007012 19 8 0.000123990 -0.000000535 0.000116734 20 8 -0.000116051 0.000034090 -0.000100356 ------------------------------------------------------------------- Cartesian Forces: Max 0.034993933 RMS 0.006535490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035849607 RMS 0.003843611 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 2 1 4 3 6 5 7 8 9 10 11 12 13 14 DE= -4.23D-07 DEPred=-4.70D-07 R= 9.00D-01 Trust test= 9.00D-01 RLast= 2.49D-02 DXMaxT set to 8.99D-02 ITU= 0 0 1 1 0 0 1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00108 0.00392 0.00442 0.00753 0.01219 Eigenvalues --- 0.01418 0.02357 0.02999 0.04069 0.04595 Eigenvalues --- 0.05271 0.05522 0.05665 0.05684 0.06148 Eigenvalues --- 0.07280 0.07392 0.07970 0.09995 0.13982 Eigenvalues --- 0.15886 0.15982 0.15998 0.16054 0.16069 Eigenvalues --- 0.16222 0.16782 0.18180 0.19713 0.21130 Eigenvalues --- 0.23198 0.25581 0.27344 0.27847 0.30909 Eigenvalues --- 0.32721 0.33331 0.33467 0.33920 0.33996 Eigenvalues --- 0.34049 0.34123 0.34171 0.34225 0.34426 Eigenvalues --- 0.35659 0.36828 0.41895 0.49568 0.50022 Eigenvalues --- 0.53901 0.55022 0.730161000.000001000.00000 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=-4.07601149D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18771 -0.09615 -0.22145 0.10112 0.02877 Iteration 1 RMS(Cart)= 0.00122836 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000193 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 2.06079 0.00001 -0.00002 -0.00001 -0.00003 2.06076 R2 2.07098 0.00001 0.00000 0.00001 0.00001 2.07098 R3 2.05733 0.00000 0.00002 0.00001 0.00003 2.05736 R4 2.81000 -0.00002 0.00004 -0.00009 -0.00005 2.80995 R5 2.81610 -0.00003 0.00005 -0.00011 -0.00007 2.81603 R6 2.50496 0.00018 -0.00006 0.00026 0.00020 2.50516 R7 1.83820 -0.00001 -0.00003 -0.00001 -0.00004 1.83816 R8 2.06318 0.00001 0.00000 0.00000 0.00000 2.06318 R9 2.90983 0.00002 0.00002 -0.00002 0.00000 2.90983 R10 2.07143 0.00001 0.00000 0.00000 0.00000 2.07143 R11 2.06621 0.00002 0.00002 0.00001 0.00002 2.06623 R12 2.86770 -0.00001 0.00000 -0.00002 -0.00002 2.86768 R13 2.67844 -0.00004 -0.00001 -0.00003 -0.00003 2.67841 R14 2.06098 0.00001 0.00001 0.00000 0.00000 2.06099 R15 2.05597 0.00000 0.00000 -0.00003 -0.00002 2.05594 R16 2.05850 0.00000 -0.00002 0.00002 0.00000 2.05850 R17 2.77949 0.03585 0.00000 0.00000 0.00000 2.77949 R18 1.81934 0.00001 0.00000 -0.00001 -0.00001 1.81933 R19 2.68670 -0.00018 -0.00016 -0.00016 -0.00032 2.68638 A1 1.87483 -0.00001 0.00000 0.00000 0.00000 1.87483 A2 1.90588 -0.00001 0.00000 -0.00003 -0.00003 1.90585 A3 1.93427 0.00002 0.00000 0.00008 0.00008 1.93435 A4 1.88735 0.00000 -0.00005 -0.00003 -0.00007 1.88728 A5 1.92755 0.00000 -0.00002 -0.00004 -0.00006 1.92749 A6 1.93239 0.00000 0.00007 0.00001 0.00008 1.93247 A7 2.13267 0.00005 -0.00004 0.00022 0.00019 2.13286 A8 2.05152 -0.00006 0.00000 -0.00026 -0.00026 2.05126 A9 2.09422 0.00001 0.00001 0.00003 0.00004 2.09425 A10 1.91556 0.00000 0.00002 0.00007 0.00009 1.91565 A11 2.03967 -0.00002 -0.00007 -0.00002 -0.00010 2.03958 A12 1.87915 0.00002 0.00001 0.00004 0.00005 1.87920 A13 1.89352 0.00002 -0.00002 0.00014 0.00012 1.89364 A14 1.86932 -0.00001 -0.00002 -0.00008 -0.00010 1.86922 A15 1.85895 -0.00001 0.00008 -0.00016 -0.00008 1.85888 A16 1.91559 -0.00002 0.00002 -0.00014 -0.00012 1.91547 A17 1.93949 0.00001 0.00006 -0.00003 0.00003 1.93952 A18 1.96216 0.00001 -0.00003 0.00008 0.00004 1.96220 A19 1.92150 0.00000 -0.00001 0.00003 0.00001 1.92151 A20 1.88677 0.00000 0.00003 -0.00002 0.00001 1.88678 A21 1.83633 -0.00001 -0.00006 0.00009 0.00003 1.83636 A22 1.93026 0.00001 0.00001 0.00001 0.00003 1.93029 A23 1.92564 0.00000 0.00005 -0.00005 0.00000 1.92564 A24 1.92315 -0.00001 -0.00005 0.00004 -0.00001 1.92314 A25 1.89380 0.00000 -0.00001 0.00002 0.00001 1.89381 A26 1.89149 0.00000 -0.00001 -0.00002 -0.00002 1.89146 A27 1.89868 0.00000 0.00000 0.00000 0.00000 1.89868 A28 1.96311 0.00007 0.00004 0.00010 0.00013 1.96324 A29 1.77531 0.00003 0.00004 0.00005 0.00009 1.77540 A30 1.90296 0.00000 0.00000 0.00010 0.00010 1.90306 A31 1.76786 -0.00004 -0.00002 -0.00007 -0.00009 1.76777 D1 -0.63084 0.00000 0.00191 0.00133 0.00324 -0.62760 D2 2.61575 0.00001 0.00223 0.00143 0.00366 2.61941 D3 1.44471 0.00000 0.00190 0.00136 0.00326 1.44796 D4 -1.59189 0.00001 0.00222 0.00146 0.00367 -1.58821 D5 -2.74853 0.00000 0.00187 0.00131 0.00318 -2.74535 D6 0.49807 0.00000 0.00219 0.00140 0.00359 0.50166 D7 3.09359 0.00000 0.00046 -0.00022 0.00024 3.09383 D8 -1.02483 0.00001 0.00039 0.00001 0.00040 -1.02443 D9 1.06458 0.00000 0.00046 -0.00018 0.00028 1.06486 D10 -0.15550 -0.00001 0.00013 -0.00034 -0.00020 -0.15571 D11 2.00926 0.00001 0.00006 -0.00011 -0.00004 2.00922 D12 -2.18452 -0.00001 0.00014 -0.00030 -0.00016 -2.18468 D13 1.88344 0.00001 -0.00041 0.00010 -0.00030 1.88314 D14 -1.15557 0.00001 -0.00009 0.00019 0.00009 -1.15547 D15 0.90856 0.00000 -0.00006 0.00015 0.00009 0.90865 D16 3.03808 0.00000 -0.00002 0.00007 0.00005 3.03813 D17 -1.19206 0.00000 -0.00009 0.00021 0.00013 -1.19193 D18 3.08451 0.00001 -0.00010 0.00034 0.00024 3.08475 D19 -1.06916 0.00001 -0.00007 0.00026 0.00019 -1.06897 D20 0.98389 0.00001 -0.00013 0.00040 0.00028 0.98416 D21 -1.19159 0.00000 -0.00009 0.00023 0.00014 -1.19145 D22 0.93793 0.00000 -0.00006 0.00015 0.00010 0.93802 D23 2.99097 0.00000 -0.00012 0.00030 0.00018 2.99115 D24 1.04465 0.00001 -0.00013 0.00025 0.00012 1.04477 D25 3.14004 0.00001 -0.00010 0.00024 0.00015 3.14019 D26 -1.04624 0.00001 -0.00010 0.00024 0.00014 -1.04610 D27 -3.11245 0.00000 -0.00008 0.00008 0.00000 -3.11245 D28 -1.01706 0.00000 -0.00004 0.00007 0.00003 -1.01704 D29 1.07983 0.00000 -0.00005 0.00006 0.00002 1.07985 D30 -1.08339 0.00000 -0.00008 0.00011 0.00003 -1.08336 D31 1.01200 0.00000 -0.00005 0.00011 0.00006 1.01206 D32 3.10890 0.00000 -0.00005 0.00010 0.00005 3.10895 D33 1.35354 -0.00001 0.00010 -0.00035 -0.00025 1.35330 D34 -0.76364 0.00000 0.00008 -0.00022 -0.00014 -0.76377 D35 -2.81637 0.00000 0.00011 -0.00028 -0.00017 -2.81654 D36 1.86171 0.00000 0.00085 -0.00084 0.00001 1.86172 D37 -1.69504 0.00001 -0.00038 0.00031 -0.00007 -1.69512 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005689 0.001800 NO RMS Displacement 0.001228 0.001200 NO Predicted change in Energy=-1.258919D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457852 1.469678 1.121031 2 1 0 0.916611 2.408489 1.243092 3 1 0 1.187596 0.823209 1.963691 4 1 0 2.527836 1.664004 1.172605 5 6 0 1.102899 0.818394 -0.167724 6 1 0 0.437921 -1.597898 0.652775 7 6 0 -0.273620 0.878640 -0.735348 8 1 0 -0.295282 0.377308 -1.704989 9 6 0 -1.410166 0.310008 0.134106 10 1 0 -1.371456 0.756879 1.131271 11 6 0 -2.764724 0.566688 -0.500034 12 1 0 -2.822724 0.099023 -1.483595 13 1 0 -3.557442 0.158821 0.123582 14 1 0 -2.927447 1.637218 -0.618728 15 8 0 2.027594 0.067929 -0.750094 16 8 0 1.720794 -1.368168 -0.667110 17 1 0 1.457034 -1.564453 -1.571979 18 1 0 -0.514690 1.933210 -0.912317 19 8 0 -1.327861 -1.097541 0.278734 20 8 0 -0.319946 -1.407571 1.232069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090507 0.000000 3 H 1.095918 1.762330 0.000000 4 H 1.088709 1.776308 1.768897 0.000000 5 C 1.486960 2.133894 2.133102 2.131192 0.000000 6 H 3.266428 4.077837 2.853467 3.908705 2.637022 7 C 2.606428 2.769714 3.069697 3.479258 1.490179 8 H 3.500449 3.779624 3.982081 4.231563 2.124300 9 C 3.247212 3.323758 3.218560 4.291811 2.581677 10 H 2.917734 2.824105 2.691853 4.003631 2.795283 11 C 4.612309 4.470229 4.664395 5.658004 3.890025 12 H 5.194815 5.172145 5.337686 6.175196 4.202324 13 H 5.278866 5.131419 5.132524 6.355835 4.715791 14 H 4.720771 4.340279 4.925960 5.741925 4.137338 15 O 2.406370 3.268837 2.939502 2.548424 1.325675 16 O 3.364515 4.307983 3.465191 3.637298 2.326421 17 H 4.056877 4.899076 4.274867 4.370616 2.788423 18 H 2.870591 2.630647 3.521549 3.698153 2.100912 19 O 3.880757 4.273159 3.585510 4.826130 3.127096 20 O 3.384001 4.011422 2.790042 4.189030 2.989788 6 7 8 9 10 6 H 0.000000 7 C 2.926845 0.000000 8 H 3.161974 1.091790 0.000000 9 C 2.706390 1.539815 2.151689 0.000000 10 H 3.007953 2.168949 3.057220 1.093404 0.000000 11 C 4.033774 2.521564 2.754255 1.517513 2.153723 12 H 4.251520 2.768683 2.552336 2.157960 3.062104 13 H 4.396480 3.469782 3.746078 2.152618 2.480251 14 H 4.838223 2.762578 3.113780 2.151834 2.501720 15 O 2.696309 2.439889 2.530473 3.557894 3.945597 16 O 1.854896 3.005077 2.861545 3.641584 4.160771 17 H 2.447293 3.108668 2.618919 3.826900 4.549341 18 H 3.978154 1.096153 1.759915 2.128771 2.508796 19 O 1.873032 2.458674 2.678909 1.417352 2.041469 20 O 0.972712 3.016561 3.436962 2.311748 2.408459 11 12 13 14 15 11 C 0.000000 12 H 1.090627 0.000000 13 H 1.087959 1.768165 0.000000 14 H 1.089313 1.767769 1.770191 0.000000 15 O 4.824687 4.905566 5.653690 5.199265 0.000000 16 O 4.887888 4.843847 5.551276 5.535416 1.470845 17 H 4.849131 4.592526 5.566828 5.512083 1.914602 18 H 2.664585 3.002935 3.671497 2.448510 3.157341 19 O 2.332534 2.602343 2.563894 3.292875 3.698092 20 O 3.588149 3.988553 3.763470 4.415343 3.408374 16 17 18 19 20 16 O 0.000000 17 H 0.962748 0.000000 18 H 3.994573 4.068967 0.000000 19 O 3.203460 3.376209 3.356383 0.000000 20 O 2.788020 3.323395 3.974561 1.421568 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428590 -1.463348 1.150205 2 1 0 -0.877377 -2.395382 1.279367 3 1 0 -1.158796 -0.804460 1.983339 4 1 0 -2.496241 -1.667400 1.211607 5 6 0 -1.088988 -0.823813 -0.148532 6 1 0 -0.441924 1.608253 0.639024 7 6 0 0.284070 -0.877387 -0.725140 8 1 0 0.294089 -0.387271 -1.700686 9 6 0 1.421037 -0.287631 0.129566 10 1 0 1.393632 -0.723135 1.132121 11 6 0 2.773588 -0.538609 -0.511106 12 1 0 2.820174 -0.081968 -1.500437 13 1 0 3.566611 -0.115809 0.102091 14 1 0 2.945919 -1.608833 -0.618463 15 8 0 -2.024993 -0.089209 -0.733054 16 8 0 -1.731650 1.350663 -0.668986 17 1 0 -1.476123 1.538869 -1.577924 18 1 0 0.534180 -1.931578 -0.891507 19 8 0 1.326010 1.120654 0.258358 20 8 0 0.321778 1.432072 1.215121 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1576025 1.1872499 1.0239151 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 511.6602902135 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 = 511.6477311912 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.61D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-15-b59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000019 -0.000075 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 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) = -497.852440530 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7638, 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 0.000022900 -0.000014390 -0.000028371 2 1 0.000000613 0.000006508 0.000005204 3 1 -0.000000559 -0.000000798 0.000006937 4 1 0.000002845 0.000003546 -0.000002129 5 6 -0.000130734 0.000092094 0.000041313 6 1 0.000008203 0.000000957 0.000001422 7 6 0.000052014 -0.000013227 0.000000729 8 1 0.000001513 0.000006434 -0.000011784 9 6 -0.000006665 -0.000040969 0.000000870 10 1 0.000004662 0.000017815 0.000009651 11 6 0.000006261 -0.000011211 0.000009029 12 1 -0.000001605 -0.000003214 -0.000003824 13 1 -0.000004302 0.000001796 0.000001121 14 1 0.000002381 0.000001065 -0.000001231 15 8 0.007550574 0.034888197 -0.002043249 16 8 -0.007463177 -0.034959514 0.002023315 17 1 -0.000005353 -0.000006776 -0.000009385 18 1 -0.000010251 0.000002994 -0.000003507 19 8 0.000033168 0.000010025 0.000048005 20 8 -0.000062489 0.000018668 -0.000044118 ------------------------------------------------------------------- Cartesian Forces: Max 0.034959514 RMS 0.006532454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035806400 RMS 0.003838890 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 2 1 4 3 6 5 7 8 9 10 11 12 13 14 15 DE= -1.57D-07 DEPred=-1.26D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 8.50D-03 DXMaxT set to 8.99D-02 ITU= 0 0 0 1 1 0 0 1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00108 0.00390 0.00430 0.00778 0.01239 Eigenvalues --- 0.01415 0.02255 0.03004 0.04067 0.04584 Eigenvalues --- 0.05280 0.05507 0.05662 0.05684 0.06149 Eigenvalues --- 0.07281 0.07392 0.07941 0.09977 0.13784 Eigenvalues --- 0.15898 0.15972 0.15990 0.16038 0.16076 Eigenvalues --- 0.16210 0.16774 0.18391 0.19764 0.21169 Eigenvalues --- 0.22600 0.24929 0.26727 0.28282 0.30734 Eigenvalues --- 0.32719 0.33212 0.33451 0.33908 0.33980 Eigenvalues --- 0.34035 0.34061 0.34181 0.34221 0.34366 Eigenvalues --- 0.35326 0.36544 0.41477 0.49234 0.50322 Eigenvalues --- 0.51271 0.54816 0.628761000.000001000.00000 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=-4.05902919D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77778 -0.73684 -0.31916 0.30105 -0.02283 Iteration 1 RMS(Cart)= 0.00069380 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000046 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 2.06076 0.00001 0.00001 -0.00001 0.00000 2.06076 R2 2.07098 0.00001 0.00003 -0.00001 0.00002 2.07101 R3 2.05736 0.00000 0.00002 -0.00001 0.00002 2.05738 R4 2.80995 -0.00001 -0.00004 -0.00002 -0.00006 2.80989 R5 2.81603 -0.00002 -0.00006 -0.00007 -0.00014 2.81590 R6 2.50516 0.00011 0.00020 0.00012 0.00032 2.50549 R7 1.83816 0.00001 -0.00001 0.00002 0.00000 1.83816 R8 2.06318 0.00001 0.00002 -0.00001 0.00001 2.06320 R9 2.90983 0.00003 0.00004 0.00005 0.00010 2.90992 R10 2.07143 0.00001 0.00002 0.00000 0.00002 2.07145 R11 2.06623 0.00002 0.00005 -0.00001 0.00004 2.06628 R12 2.86768 -0.00001 -0.00003 0.00001 -0.00002 2.86767 R13 2.67841 -0.00003 -0.00004 -0.00005 -0.00009 2.67832 R14 2.06099 0.00001 0.00002 -0.00002 0.00001 2.06099 R15 2.05594 0.00000 -0.00001 0.00001 0.00000 2.05595 R16 2.05850 0.00000 0.00002 -0.00002 0.00000 2.05850 R17 2.77949 0.03581 0.00000 0.00000 0.00000 2.77949 R18 1.81933 0.00001 0.00003 -0.00002 0.00001 1.81934 R19 2.68638 -0.00007 -0.00032 0.00007 -0.00024 2.68613 A1 1.87483 -0.00001 -0.00003 0.00000 -0.00003 1.87480 A2 1.90585 0.00000 -0.00004 -0.00001 -0.00005 1.90580 A3 1.93435 0.00001 0.00009 0.00001 0.00010 1.93446 A4 1.88728 0.00000 -0.00003 -0.00001 -0.00005 1.88723 A5 1.92749 0.00000 -0.00003 0.00003 0.00000 1.92749 A6 1.93247 0.00000 0.00004 -0.00002 0.00001 1.93248 A7 2.13286 0.00004 0.00018 0.00013 0.00031 2.13317 A8 2.05126 -0.00004 -0.00022 -0.00010 -0.00031 2.05094 A9 2.09425 -0.00001 0.00000 -0.00002 -0.00002 2.09423 A10 1.91565 -0.00001 0.00006 -0.00002 0.00004 1.91569 A11 2.03958 0.00001 -0.00006 0.00008 0.00001 2.03959 A12 1.87920 0.00001 0.00006 -0.00001 0.00005 1.87926 A13 1.89364 0.00001 0.00011 0.00002 0.00014 1.89377 A14 1.86922 0.00000 -0.00011 0.00000 -0.00010 1.86912 A15 1.85888 -0.00001 -0.00008 -0.00008 -0.00016 1.85871 A16 1.91547 -0.00001 -0.00012 -0.00003 -0.00015 1.91533 A17 1.93952 0.00000 0.00000 0.00003 0.00003 1.93955 A18 1.96220 0.00002 0.00008 0.00006 0.00014 1.96235 A19 1.92151 0.00000 0.00000 0.00002 0.00001 1.92153 A20 1.88678 0.00000 0.00007 -0.00003 0.00004 1.88682 A21 1.83636 -0.00002 -0.00002 -0.00005 -0.00007 1.83628 A22 1.93029 0.00000 0.00003 -0.00004 0.00000 1.93028 A23 1.92564 0.00000 -0.00001 0.00005 0.00004 1.92569 A24 1.92314 0.00000 -0.00002 0.00001 -0.00001 1.92313 A25 1.89381 0.00000 0.00001 -0.00001 0.00000 1.89380 A26 1.89146 0.00000 -0.00002 0.00000 -0.00002 1.89145 A27 1.89868 0.00000 0.00000 -0.00001 -0.00001 1.89867 A28 1.96324 0.00002 0.00008 -0.00003 0.00005 1.96329 A29 1.77540 0.00000 0.00002 0.00002 0.00004 1.77545 A30 1.90306 0.00000 0.00010 -0.00005 0.00005 1.90311 A31 1.76777 0.00001 0.00003 0.00003 0.00006 1.76783 D1 -0.62760 0.00000 0.00125 0.00030 0.00155 -0.62605 D2 2.61941 0.00000 0.00170 0.00015 0.00184 2.62126 D3 1.44796 0.00000 0.00125 0.00033 0.00158 1.44955 D4 -1.58821 0.00000 0.00170 0.00018 0.00187 -1.58634 D5 -2.74535 0.00000 0.00121 0.00032 0.00153 -2.74382 D6 0.50166 0.00000 0.00166 0.00017 0.00182 0.50349 D7 3.09383 0.00000 0.00011 -0.00038 -0.00028 3.09355 D8 -1.02443 0.00001 0.00027 -0.00031 -0.00005 -1.02448 D9 1.06486 0.00000 0.00016 -0.00037 -0.00021 1.06465 D10 -0.15571 -0.00001 -0.00036 -0.00023 -0.00059 -0.15630 D11 2.00922 0.00000 -0.00021 -0.00016 -0.00036 2.00885 D12 -2.18468 0.00000 -0.00031 -0.00021 -0.00052 -2.18520 D13 1.88314 0.00001 -0.00006 0.00024 0.00018 1.88331 D14 -1.15547 0.00001 0.00036 0.00008 0.00044 -1.15503 D15 0.90865 0.00000 0.00031 0.00000 0.00031 0.90896 D16 3.03813 0.00001 0.00022 0.00002 0.00024 3.03837 D17 -1.19193 0.00000 0.00024 0.00002 0.00026 -1.19167 D18 3.08475 0.00001 0.00044 0.00005 0.00048 3.08523 D19 -1.06897 0.00001 0.00035 0.00007 0.00042 -1.06855 D20 0.98416 0.00000 0.00038 0.00006 0.00044 0.98460 D21 -1.19145 0.00000 0.00033 0.00002 0.00035 -1.19110 D22 0.93802 0.00000 0.00024 0.00004 0.00028 0.93831 D23 2.99115 -0.00001 0.00027 0.00004 0.00030 2.99146 D24 1.04477 0.00001 0.00018 0.00004 0.00022 1.04499 D25 3.14019 0.00001 0.00021 0.00003 0.00024 3.14043 D26 -1.04610 0.00001 0.00019 0.00005 0.00024 -1.04586 D27 -3.11245 0.00000 0.00003 0.00003 0.00006 -3.11240 D28 -1.01704 0.00000 0.00005 0.00003 0.00008 -1.01696 D29 1.07985 0.00000 0.00004 0.00005 0.00009 1.07994 D30 -1.08336 -0.00001 0.00010 -0.00003 0.00007 -1.08329 D31 1.01206 0.00000 0.00012 -0.00003 0.00009 1.01215 D32 3.10895 0.00000 0.00011 -0.00001 0.00010 3.10905 D33 1.35330 0.00000 -0.00017 0.00011 -0.00006 1.35324 D34 -0.76377 0.00000 -0.00012 0.00013 0.00000 -0.76377 D35 -2.81654 0.00001 -0.00014 0.00015 0.00001 -2.81653 D36 1.86172 0.00000 -0.00100 0.00019 -0.00082 1.86090 D37 -1.69512 0.00000 -0.00001 0.00001 0.00000 -1.69512 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003494 0.001800 NO RMS Displacement 0.000694 0.001200 YES Predicted change in Energy=-5.961895D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458163 1.469585 1.121093 2 1 0 0.915960 2.407702 1.244199 3 1 0 1.189445 0.822350 1.963672 4 1 0 2.527969 1.665153 1.171847 5 6 0 1.102865 0.818535 -0.167648 6 1 0 0.437819 -1.597708 0.653205 7 6 0 -0.273554 0.878805 -0.735326 8 1 0 -0.295131 0.377777 -1.705133 9 6 0 -1.410195 0.310051 0.134014 10 1 0 -1.371630 0.757150 1.131108 11 6 0 -2.764696 0.566460 -0.500335 12 1 0 -2.822557 0.098523 -1.483779 13 1 0 -3.557485 0.158738 0.123289 14 1 0 -2.927459 1.636947 -0.619357 15 8 0 2.027599 0.067717 -0.749891 16 8 0 1.720368 -1.368301 -0.667141 17 1 0 1.456072 -1.564294 -1.571921 18 1 0 -0.514752 1.933392 -0.912076 19 8 0 -1.327859 -1.097423 0.278897 20 8 0 -0.320162 -1.407288 1.232324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090505 0.000000 3 H 1.095930 1.762321 0.000000 4 H 1.088718 1.776285 1.768884 0.000000 5 C 1.486928 2.133939 2.133081 2.131180 0.000000 6 H 3.266238 4.076910 2.852884 3.909473 2.637103 7 C 2.606561 2.769655 3.070529 3.479107 1.490107 8 H 3.500520 3.779668 3.982680 4.231340 2.124269 9 C 3.247510 3.323198 3.219973 4.292148 2.581671 10 H 2.918114 2.823150 2.693792 4.004123 2.795292 11 C 4.612722 4.469989 4.666052 5.658235 3.890020 12 H 5.195164 5.172105 5.339008 6.175338 4.202327 13 H 5.279267 5.130885 5.134271 6.356218 4.715807 14 H 4.721320 4.340366 4.927932 5.742030 4.137312 15 O 2.406257 3.269200 2.938605 2.548578 1.325846 16 O 3.364540 4.307956 3.464392 3.638123 2.326597 17 H 4.056692 4.898877 4.274059 4.371104 2.788299 18 H 2.870764 2.630860 3.522588 3.697680 2.100896 19 O 3.880818 4.272286 3.586198 4.826655 3.127094 20 O 3.383964 4.010272 2.790174 4.189916 2.989851 6 7 8 9 10 6 H 0.000000 7 C 2.926975 0.000000 8 H 3.162517 1.091796 0.000000 9 C 2.706336 1.539865 2.151840 0.000000 10 H 3.007964 2.168904 3.057292 1.093426 0.000000 11 C 4.033656 2.521621 2.754250 1.517504 2.153742 12 H 4.251346 2.768833 2.552423 2.157953 3.062125 13 H 4.396403 3.469858 3.746206 2.152641 2.480274 14 H 4.838130 2.762507 3.113450 2.151816 2.501755 15 O 2.696242 2.439955 2.530553 3.557870 3.945660 16 O 1.854959 3.004972 2.861547 3.641310 4.160732 17 H 2.447272 3.108090 2.618415 3.826077 4.548776 18 H 3.978211 1.096162 1.759861 2.128699 2.508462 19 O 1.872968 2.458797 2.679388 1.417305 2.041475 20 O 0.972714 3.016627 3.437403 2.311646 2.408447 11 12 13 14 15 11 C 0.000000 12 H 1.090631 0.000000 13 H 1.087960 1.768166 0.000000 14 H 1.089312 1.767760 1.770186 0.000000 15 O 4.824637 4.905461 5.653661 5.199243 0.000000 16 O 4.887426 4.843205 5.550888 5.534988 1.470845 17 H 4.848019 4.591229 5.565817 5.510958 1.914637 18 H 2.664636 3.003257 3.671458 2.448412 3.157625 19 O 2.332426 2.602198 2.563861 3.292774 3.697980 20 O 3.587971 3.988315 3.763330 4.415211 3.408342 16 17 18 19 20 16 O 0.000000 17 H 0.962753 0.000000 18 H 3.994613 4.068580 0.000000 19 O 3.203132 3.375466 3.356397 0.000000 20 O 2.788054 3.323168 3.974475 1.421440 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429218 -1.463067 1.150114 2 1 0 -0.877153 -2.394439 1.280397 3 1 0 -1.160995 -0.803431 1.983179 4 1 0 -2.496713 -1.668257 1.210598 5 6 0 -1.089058 -0.823839 -0.148591 6 1 0 -0.441761 1.608141 0.639314 7 6 0 0.283958 -0.877598 -0.725096 8 1 0 0.294053 -0.387821 -1.700820 9 6 0 1.420984 -0.287811 0.129601 10 1 0 1.393567 -0.723508 1.132097 11 6 0 2.773520 -0.538681 -0.511123 12 1 0 2.820122 -0.081803 -1.500348 13 1 0 3.566589 -0.116086 0.102158 14 1 0 2.945791 -1.608885 -0.618756 15 8 0 -2.024964 -0.088803 -0.733117 16 8 0 -1.731050 1.350964 -0.669298 17 1 0 -1.474862 1.538829 -1.578125 18 1 0 0.534109 -1.931833 -0.891183 19 8 0 1.326059 1.120416 0.258594 20 8 0 0.321972 1.431806 1.215328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1575812 1.1872417 1.0239692 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 511.6617150134 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 = 511.6491559415 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.60D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-15-b59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000047 0.000074 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 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) = -497.852440609 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7638, 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 0.000004383 -0.000001510 -0.000003538 2 1 0.000000167 0.000003481 -0.000002787 3 1 -0.000000265 0.000001747 0.000001398 4 1 0.000003047 0.000000530 -0.000002787 5 6 -0.000027479 0.000015398 0.000008297 6 1 0.000003505 0.000000588 -0.000000349 7 6 0.000011263 0.000000191 -0.000003205 8 1 0.000000207 -0.000002850 -0.000002964 9 6 -0.000006303 -0.000017947 0.000006111 10 1 0.000002387 0.000007899 0.000001926 11 6 0.000004431 0.000003640 -0.000001040 12 1 -0.000000734 -0.000003042 -0.000001495 13 1 -0.000000033 0.000000650 0.000002548 14 1 -0.000000472 0.000002793 -0.000002296 15 8 0.007481399 0.034867715 -0.002021102 16 8 -0.007464308 -0.034884662 0.002022533 17 1 -0.000002862 -0.000002649 -0.000005773 18 1 -0.000002871 0.000000925 -0.000001313 19 8 -0.000002267 0.000006974 0.000000502 20 8 -0.000003195 0.000000128 0.000005334 ------------------------------------------------------------------- Cartesian Forces: Max 0.034884662 RMS 0.006522476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035729229 RMS 0.003830577 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 2 1 4 3 6 5 7 8 9 10 11 12 13 14 15 16 DE= -7.94D-08 DEPred=-5.96D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 4.59D-03 DXMaxT set to 8.99D-02 ITU= 0 0 0 0 1 1 0 0 1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00111 0.00383 0.00420 0.00782 0.01236 Eigenvalues --- 0.01398 0.02090 0.03007 0.04063 0.04560 Eigenvalues --- 0.05321 0.05484 0.05668 0.05683 0.06152 Eigenvalues --- 0.07281 0.07390 0.07880 0.09943 0.13525 Eigenvalues --- 0.15833 0.15971 0.15990 0.16038 0.16081 Eigenvalues --- 0.16230 0.16897 0.18642 0.19379 0.20761 Eigenvalues --- 0.21357 0.24978 0.26521 0.28229 0.30799 Eigenvalues --- 0.32450 0.32991 0.33447 0.33746 0.33975 Eigenvalues --- 0.34014 0.34058 0.34184 0.34227 0.34355 Eigenvalues --- 0.35263 0.36471 0.41739 0.47189 0.50427 Eigenvalues --- 0.51343 0.54416 0.611771000.000001000.00000 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=-4.03710809D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21814 -0.28805 0.02219 0.05284 -0.00512 Iteration 1 RMS(Cart)= 0.00015324 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 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 2.06076 0.00000 0.00001 0.00000 0.00001 2.06077 R2 2.07101 0.00000 0.00001 0.00000 0.00001 2.07102 R3 2.05738 0.00000 0.00000 0.00001 0.00000 2.05738 R4 2.80989 0.00000 -0.00001 0.00001 -0.00001 2.80988 R5 2.81590 -0.00001 -0.00003 -0.00001 -0.00004 2.81586 R6 2.50549 0.00002 0.00007 0.00001 0.00008 2.50557 R7 1.83816 0.00001 0.00001 0.00001 0.00001 1.83818 R8 2.06320 0.00000 0.00000 0.00001 0.00001 2.06320 R9 2.90992 0.00000 0.00002 0.00001 0.00003 2.90995 R10 2.07145 0.00000 0.00000 0.00000 0.00001 2.07145 R11 2.06628 0.00000 0.00001 0.00001 0.00001 2.06629 R12 2.86767 0.00000 0.00000 0.00000 0.00000 2.86766 R13 2.67832 0.00000 -0.00002 0.00000 -0.00002 2.67830 R14 2.06099 0.00000 0.00000 0.00001 0.00001 2.06100 R15 2.05595 0.00000 0.00000 0.00000 0.00000 2.05595 R16 2.05850 0.00000 0.00000 0.00001 0.00001 2.05851 R17 2.77949 0.03573 0.00000 0.00000 0.00000 2.77949 R18 1.81934 0.00001 0.00000 0.00001 0.00001 1.81935 R19 2.68613 0.00000 -0.00004 0.00003 0.00000 2.68613 A1 1.87480 0.00000 -0.00001 0.00000 -0.00001 1.87480 A2 1.90580 0.00000 -0.00001 0.00000 0.00000 1.90580 A3 1.93446 0.00000 0.00002 -0.00001 0.00001 1.93447 A4 1.88723 0.00000 0.00000 0.00000 0.00000 1.88724 A5 1.92749 0.00000 0.00001 0.00001 0.00002 1.92751 A6 1.93248 0.00000 -0.00001 0.00000 -0.00002 1.93247 A7 2.13317 0.00001 0.00005 0.00001 0.00006 2.13323 A8 2.05094 0.00000 -0.00005 0.00000 -0.00004 2.05090 A9 2.09423 0.00000 -0.00001 -0.00001 -0.00002 2.09421 A10 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A11 2.03959 0.00000 0.00002 -0.00001 0.00001 2.03960 A12 1.87926 0.00000 0.00001 0.00001 0.00002 1.87927 A13 1.89377 0.00000 0.00003 0.00000 0.00002 1.89380 A14 1.86912 0.00000 -0.00002 0.00002 0.00000 1.86912 A15 1.85871 0.00000 -0.00004 -0.00001 -0.00005 1.85866 A16 1.91533 0.00000 -0.00003 -0.00002 -0.00005 1.91528 A17 1.93955 0.00000 0.00000 -0.00004 -0.00004 1.93950 A18 1.96235 0.00000 0.00003 0.00001 0.00004 1.96239 A19 1.92153 0.00000 0.00000 0.00000 0.00001 1.92153 A20 1.88682 0.00000 0.00001 0.00003 0.00004 1.88687 A21 1.83628 0.00000 -0.00001 0.00002 0.00000 1.83629 A22 1.93028 0.00000 0.00000 0.00000 0.00000 1.93028 A23 1.92569 0.00000 0.00001 -0.00002 -0.00002 1.92567 A24 1.92313 0.00000 0.00000 0.00002 0.00002 1.92315 A25 1.89380 0.00000 0.00000 0.00000 0.00000 1.89380 A26 1.89145 0.00000 0.00000 0.00000 0.00000 1.89145 A27 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A28 1.96329 -0.00001 0.00001 -0.00002 -0.00001 1.96328 A29 1.77545 0.00000 0.00001 -0.00002 -0.00001 1.77543 A30 1.90311 0.00000 0.00001 0.00001 0.00001 1.90313 A31 1.76783 0.00000 0.00001 -0.00003 -0.00002 1.76781 D1 -0.62605 0.00000 -0.00032 0.00004 -0.00028 -0.62632 D2 2.62126 0.00000 -0.00032 0.00007 -0.00025 2.62101 D3 1.44955 0.00000 -0.00032 0.00005 -0.00027 1.44927 D4 -1.58634 0.00000 -0.00032 0.00007 -0.00024 -1.58658 D5 -2.74382 0.00000 -0.00031 0.00005 -0.00027 -2.74408 D6 0.50349 0.00000 -0.00031 0.00008 -0.00024 0.50325 D7 3.09355 0.00000 -0.00014 -0.00001 -0.00015 3.09340 D8 -1.02448 0.00000 -0.00009 -0.00003 -0.00012 -1.02459 D9 1.06465 0.00000 -0.00013 -0.00004 -0.00016 1.06449 D10 -0.15630 0.00000 -0.00014 -0.00004 -0.00018 -0.15648 D11 2.00885 0.00000 -0.00009 -0.00006 -0.00015 2.00871 D12 -2.18520 0.00000 -0.00013 -0.00006 -0.00019 -2.18539 D13 1.88331 0.00000 0.00011 -0.00003 0.00007 1.88339 D14 -1.15503 0.00000 0.00010 -0.00001 0.00010 -1.15494 D15 0.90896 0.00000 0.00009 0.00002 0.00010 0.90906 D16 3.03837 0.00000 0.00007 -0.00002 0.00005 3.03842 D17 -1.19167 0.00000 0.00007 -0.00002 0.00005 -1.19162 D18 3.08523 0.00000 0.00013 0.00000 0.00013 3.08536 D19 -1.06855 0.00000 0.00011 -0.00003 0.00008 -1.06847 D20 0.98460 0.00000 0.00011 -0.00003 0.00008 0.98468 D21 -1.19110 0.00000 0.00010 0.00002 0.00011 -1.19099 D22 0.93831 0.00000 0.00008 -0.00002 0.00006 0.93837 D23 2.99146 0.00000 0.00008 -0.00002 0.00006 2.99152 D24 1.04499 0.00000 0.00006 0.00007 0.00014 1.04513 D25 3.14043 0.00000 0.00006 0.00006 0.00012 3.14055 D26 -1.04586 0.00000 0.00006 0.00006 0.00012 -1.04574 D27 -3.11240 0.00000 0.00002 0.00003 0.00005 -3.11234 D28 -1.01696 0.00000 0.00002 0.00001 0.00004 -1.01692 D29 1.07994 0.00000 0.00003 0.00001 0.00004 1.07998 D30 -1.08329 0.00000 0.00003 0.00008 0.00011 -1.08318 D31 1.01215 0.00000 0.00003 0.00006 0.00009 1.01224 D32 3.10905 0.00000 0.00003 0.00006 0.00010 3.10914 D33 1.35324 0.00000 -0.00003 0.00002 -0.00001 1.35323 D34 -0.76377 0.00000 -0.00002 0.00002 0.00000 -0.76377 D35 -2.81653 0.00000 -0.00002 -0.00001 -0.00003 -2.81656 D36 1.86090 0.00000 -0.00014 0.00001 -0.00013 1.86077 D37 -1.69512 0.00000 0.00002 0.00005 0.00007 -1.69505 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-3.299740D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0959 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4869 -DE/DX = 0.0 ! ! R5 R(5,7) 1.4901 -DE/DX = 0.0 ! ! R6 R(5,15) 1.3258 -DE/DX = 0.0 ! ! R7 R(6,20) 0.9727 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0918 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5399 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0962 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0934 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5175 -DE/DX = 0.0 ! ! R13 R(9,19) 1.4173 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0906 -DE/DX = 0.0 ! ! R15 R(11,13) 1.088 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0893 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4708 -DE/DX = 0.0357 ! ! R18 R(16,17) 0.9628 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4214 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4184 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1944 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8364 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1305 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.437 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.7232 -DE/DX = 0.0 ! ! A7 A(1,5,7) 122.2216 -DE/DX = 0.0 ! ! A8 A(1,5,15) 117.5104 -DE/DX = 0.0 ! ! A9 A(7,5,15) 119.9906 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.7607 -DE/DX = 0.0 ! ! A11 A(5,7,9) 116.8599 -DE/DX = 0.0 ! ! A12 A(5,7,18) 107.6735 -DE/DX = 0.0 ! ! A13 A(8,7,9) 108.5053 -DE/DX = 0.0 ! ! A14 A(8,7,18) 107.0928 -DE/DX = 0.0 ! ! A15 A(9,7,18) 106.4964 -DE/DX = 0.0 ! ! A16 A(7,9,10) 109.7402 -DE/DX = 0.0 ! ! A17 A(7,9,11) 111.1279 -DE/DX = 0.0 ! ! A18 A(7,9,19) 112.4342 -DE/DX = 0.0 ! ! A19 A(10,9,11) 110.0954 -DE/DX = 0.0 ! ! A20 A(10,9,19) 108.1071 -DE/DX = 0.0 ! ! A21 A(11,9,19) 105.2114 -DE/DX = 0.0 ! ! A22 A(9,11,12) 110.5972 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.3336 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.1873 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.507 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.372 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.7859 -DE/DX = 0.0 ! ! A28 A(5,15,16) 112.488 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.7256 -DE/DX = 0.0 ! ! A30 A(9,19,20) 109.0402 -DE/DX = 0.0 ! ! A31 A(6,20,19) 101.2893 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) -35.8699 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 150.1869 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 83.0528 -DE/DX = 0.0 ! ! D4 D(3,1,5,15) -90.8904 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) -157.2092 -DE/DX = 0.0 ! ! D6 D(4,1,5,15) 28.8476 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) 177.2476 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) -58.6982 -DE/DX = 0.0 ! ! D9 D(1,5,7,18) 61.0001 -DE/DX = 0.0 ! ! D10 D(15,5,7,8) -8.9554 -DE/DX = 0.0 ! ! D11 D(15,5,7,9) 115.0989 -DE/DX = 0.0 ! ! D12 D(15,5,7,18) -125.2028 -DE/DX = 0.0 ! ! D13 D(1,5,15,16) 107.906 -DE/DX = 0.0 ! ! D14 D(7,5,15,16) -66.1784 -DE/DX = 0.0 ! ! D15 D(5,7,9,10) 52.0796 -DE/DX = 0.0 ! ! D16 D(5,7,9,11) 174.0857 -DE/DX = 0.0 ! ! D17 D(5,7,9,19) -68.2776 -DE/DX = 0.0 ! ! D18 D(8,7,9,10) 176.7706 -DE/DX = 0.0 ! ! D19 D(8,7,9,11) -61.2233 -DE/DX = 0.0 ! ! D20 D(8,7,9,19) 56.4134 -DE/DX = 0.0 ! ! D21 D(18,7,9,10) -68.245 -DE/DX = 0.0 ! ! D22 D(18,7,9,11) 53.7611 -DE/DX = 0.0 ! ! D23 D(18,7,9,19) 171.3978 -DE/DX = 0.0 ! ! D24 D(7,9,11,12) 59.8735 -DE/DX = 0.0 ! ! D25 D(7,9,11,13) 179.9332 -DE/DX = 0.0 ! ! D26 D(7,9,11,14) -59.9234 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -178.3272 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) -58.2674 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) 61.8759 -DE/DX = 0.0 ! ! D30 D(19,9,11,12) -62.0678 -DE/DX = 0.0 ! ! D31 D(19,9,11,13) 57.9919 -DE/DX = 0.0 ! ! D32 D(19,9,11,14) 178.1353 -DE/DX = 0.0 ! ! D33 D(7,9,19,20) 77.5348 -DE/DX = 0.0 ! ! D34 D(10,9,19,20) -43.7607 -DE/DX = 0.0 ! ! D35 D(11,9,19,20) -161.3752 -DE/DX = 0.0 ! ! D36 D(5,15,16,17) 106.6219 -DE/DX = 0.0 ! ! D37 D(9,19,20,6) -97.123 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458163 1.469585 1.121093 2 1 0 0.915960 2.407702 1.244199 3 1 0 1.189445 0.822350 1.963672 4 1 0 2.527969 1.665153 1.171847 5 6 0 1.102865 0.818535 -0.167648 6 1 0 0.437819 -1.597708 0.653205 7 6 0 -0.273554 0.878805 -0.735326 8 1 0 -0.295131 0.377777 -1.705133 9 6 0 -1.410195 0.310051 0.134014 10 1 0 -1.371630 0.757150 1.131108 11 6 0 -2.764696 0.566460 -0.500335 12 1 0 -2.822557 0.098523 -1.483779 13 1 0 -3.557485 0.158738 0.123289 14 1 0 -2.927459 1.636947 -0.619357 15 8 0 2.027599 0.067717 -0.749891 16 8 0 1.720368 -1.368301 -0.667141 17 1 0 1.456072 -1.564294 -1.571921 18 1 0 -0.514752 1.933392 -0.912076 19 8 0 -1.327859 -1.097423 0.278897 20 8 0 -0.320162 -1.407288 1.232324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090505 0.000000 3 H 1.095930 1.762321 0.000000 4 H 1.088718 1.776285 1.768884 0.000000 5 C 1.486928 2.133939 2.133081 2.131180 0.000000 6 H 3.266238 4.076910 2.852884 3.909473 2.637103 7 C 2.606561 2.769655 3.070529 3.479107 1.490107 8 H 3.500520 3.779668 3.982680 4.231340 2.124269 9 C 3.247510 3.323198 3.219973 4.292148 2.581671 10 H 2.918114 2.823150 2.693792 4.004123 2.795292 11 C 4.612722 4.469989 4.666052 5.658235 3.890020 12 H 5.195164 5.172105 5.339008 6.175338 4.202327 13 H 5.279267 5.130885 5.134271 6.356218 4.715807 14 H 4.721320 4.340366 4.927932 5.742030 4.137312 15 O 2.406257 3.269200 2.938605 2.548578 1.325846 16 O 3.364540 4.307956 3.464392 3.638123 2.326597 17 H 4.056692 4.898877 4.274059 4.371104 2.788299 18 H 2.870764 2.630860 3.522588 3.697680 2.100896 19 O 3.880818 4.272286 3.586198 4.826655 3.127094 20 O 3.383964 4.010272 2.790174 4.189916 2.989851 6 7 8 9 10 6 H 0.000000 7 C 2.926975 0.000000 8 H 3.162517 1.091796 0.000000 9 C 2.706336 1.539865 2.151840 0.000000 10 H 3.007964 2.168904 3.057292 1.093426 0.000000 11 C 4.033656 2.521621 2.754250 1.517504 2.153742 12 H 4.251346 2.768833 2.552423 2.157953 3.062125 13 H 4.396403 3.469858 3.746206 2.152641 2.480274 14 H 4.838130 2.762507 3.113450 2.151816 2.501755 15 O 2.696242 2.439955 2.530553 3.557870 3.945660 16 O 1.854959 3.004972 2.861547 3.641310 4.160732 17 H 2.447272 3.108090 2.618415 3.826077 4.548776 18 H 3.978211 1.096162 1.759861 2.128699 2.508462 19 O 1.872968 2.458797 2.679388 1.417305 2.041475 20 O 0.972714 3.016627 3.437403 2.311646 2.408447 11 12 13 14 15 11 C 0.000000 12 H 1.090631 0.000000 13 H 1.087960 1.768166 0.000000 14 H 1.089312 1.767760 1.770186 0.000000 15 O 4.824637 4.905461 5.653661 5.199243 0.000000 16 O 4.887426 4.843205 5.550888 5.534988 1.470845 17 H 4.848019 4.591229 5.565817 5.510958 1.914637 18 H 2.664636 3.003257 3.671458 2.448412 3.157625 19 O 2.332426 2.602198 2.563861 3.292774 3.697980 20 O 3.587971 3.988315 3.763330 4.415211 3.408342 16 17 18 19 20 16 O 0.000000 17 H 0.962753 0.000000 18 H 3.994613 4.068580 0.000000 19 O 3.203132 3.375466 3.356397 0.000000 20 O 2.788054 3.323168 3.974475 1.421440 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429218 -1.463067 1.150114 2 1 0 -0.877153 -2.394439 1.280397 3 1 0 -1.160995 -0.803431 1.983179 4 1 0 -2.496713 -1.668257 1.210598 5 6 0 -1.089058 -0.823839 -0.148591 6 1 0 -0.441761 1.608141 0.639314 7 6 0 0.283958 -0.877598 -0.725096 8 1 0 0.294053 -0.387821 -1.700820 9 6 0 1.420984 -0.287811 0.129601 10 1 0 1.393567 -0.723508 1.132097 11 6 0 2.773520 -0.538681 -0.511123 12 1 0 2.820122 -0.081803 -1.500348 13 1 0 3.566589 -0.116086 0.102158 14 1 0 2.945791 -1.608885 -0.618756 15 8 0 -2.024964 -0.088803 -0.733117 16 8 0 -1.731050 1.350964 -0.669298 17 1 0 -1.474862 1.538829 -1.578125 18 1 0 0.534109 -1.931833 -0.891183 19 8 0 1.326059 1.120416 0.258594 20 8 0 0.321972 1.431806 1.215328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1575812 1.1872417 1.0239692 ********************************************************************** 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 -- -19.33116 -19.31852 -19.30619 -19.29158 -10.36133 Alpha occ. eigenvalues -- -10.34972 -10.30259 -10.29007 -10.28567 -1.24830 Alpha occ. eigenvalues -- -1.22686 -1.06566 -1.01177 -0.89942 -0.84986 Alpha occ. eigenvalues -- -0.80882 -0.71320 -0.68118 -0.64095 -0.62900 Alpha occ. eigenvalues -- -0.59433 -0.57480 -0.55680 -0.54643 -0.52996 Alpha occ. eigenvalues -- -0.50823 -0.50141 -0.48988 -0.47856 -0.47038 Alpha occ. eigenvalues -- -0.45673 -0.43945 -0.41720 -0.38684 -0.37438 Alpha occ. eigenvalues -- -0.35775 -0.27404 Alpha virt. eigenvalues -- 0.02658 0.03238 0.03609 0.04111 0.05083 Alpha virt. eigenvalues -- 0.05772 0.05940 0.06039 0.06345 0.07654 Alpha virt. eigenvalues -- 0.08093 0.08516 0.09367 0.10670 0.10793 Alpha virt. eigenvalues -- 0.11340 0.11615 0.11758 0.12396 0.12645 Alpha virt. eigenvalues -- 0.13018 0.13614 0.13840 0.14332 0.14847 Alpha virt. eigenvalues -- 0.15338 0.15413 0.15725 0.16550 0.17751 Alpha virt. eigenvalues -- 0.18439 0.19189 0.19775 0.20275 0.20791 Alpha virt. eigenvalues -- 0.21236 0.21586 0.21890 0.22402 0.23170 Alpha virt. eigenvalues -- 0.23461 0.23890 0.24635 0.25662 0.25947 Alpha virt. eigenvalues -- 0.26338 0.26650 0.27118 0.27366 0.27940 Alpha virt. eigenvalues -- 0.28254 0.28807 0.29290 0.29754 0.30354 Alpha virt. eigenvalues -- 0.30895 0.31618 0.31908 0.32426 0.32921 Alpha virt. eigenvalues -- 0.33503 0.33595 0.34161 0.34917 0.35719 Alpha virt. eigenvalues -- 0.36231 0.36906 0.37555 0.37893 0.38358 Alpha virt. eigenvalues -- 0.39096 0.39251 0.39744 0.40156 0.40455 Alpha virt. eigenvalues -- 0.40943 0.41631 0.42116 0.42292 0.42742 Alpha virt. eigenvalues -- 0.42968 0.43412 0.43698 0.44043 0.44630 Alpha virt. eigenvalues -- 0.45146 0.45307 0.46350 0.47144 0.47453 Alpha virt. eigenvalues -- 0.47852 0.48348 0.48684 0.49338 0.50035 Alpha virt. eigenvalues -- 0.50733 0.50939 0.51369 0.51940 0.52604 Alpha virt. eigenvalues -- 0.53071 0.53692 0.53942 0.54297 0.54717 Alpha virt. eigenvalues -- 0.55391 0.55896 0.56187 0.56423 0.57610 Alpha virt. eigenvalues -- 0.58686 0.59435 0.59730 0.60433 0.60984 Alpha virt. eigenvalues -- 0.62094 0.62277 0.63881 0.64471 0.64965 Alpha virt. eigenvalues -- 0.65123 0.66790 0.67043 0.67484 0.68727 Alpha virt. eigenvalues -- 0.69646 0.70317 0.71481 0.71871 0.73025 Alpha virt. eigenvalues -- 0.73491 0.73831 0.74881 0.74982 0.76177 Alpha virt. eigenvalues -- 0.76675 0.77576 0.78463 0.78821 0.79714 Alpha virt. eigenvalues -- 0.80676 0.81117 0.81452 0.82618 0.83058 Alpha virt. eigenvalues -- 0.83695 0.84586 0.85199 0.85662 0.86175 Alpha virt. eigenvalues -- 0.87517 0.88051 0.88610 0.89888 0.89963 Alpha virt. eigenvalues -- 0.90363 0.90808 0.91639 0.91908 0.92558 Alpha virt. eigenvalues -- 0.92719 0.93677 0.94157 0.94389 0.95680 Alpha virt. eigenvalues -- 0.96005 0.96498 0.96968 0.97671 0.98331 Alpha virt. eigenvalues -- 0.99416 1.00078 1.00384 1.01487 1.01956 Alpha virt. eigenvalues -- 1.02071 1.02422 1.03488 1.04359 1.04983 Alpha virt. eigenvalues -- 1.05753 1.06754 1.06995 1.07202 1.08361 Alpha virt. eigenvalues -- 1.09006 1.10055 1.10155 1.11028 1.11356 Alpha virt. eigenvalues -- 1.12378 1.12683 1.13406 1.14555 1.15255 Alpha virt. eigenvalues -- 1.15773 1.16438 1.17235 1.17766 1.17935 Alpha virt. eigenvalues -- 1.18726 1.19535 1.20489 1.20608 1.21747 Alpha virt. eigenvalues -- 1.23003 1.23957 1.24138 1.24474 1.25262 Alpha virt. eigenvalues -- 1.26163 1.26649 1.27422 1.28483 1.29608 Alpha virt. eigenvalues -- 1.30248 1.30932 1.31484 1.32677 1.32894 Alpha virt. eigenvalues -- 1.33928 1.34675 1.36295 1.37675 1.38775 Alpha virt. eigenvalues -- 1.38839 1.39793 1.40537 1.40895 1.41748 Alpha virt. eigenvalues -- 1.42031 1.42867 1.43862 1.44874 1.45423 Alpha virt. eigenvalues -- 1.46528 1.47115 1.48020 1.49277 1.50001 Alpha virt. eigenvalues -- 1.50776 1.50865 1.52285 1.52735 1.54186 Alpha virt. eigenvalues -- 1.54957 1.55094 1.55423 1.56047 1.56842 Alpha virt. eigenvalues -- 1.57015 1.57963 1.58415 1.59714 1.60678 Alpha virt. eigenvalues -- 1.60914 1.61495 1.62723 1.63060 1.63607 Alpha virt. eigenvalues -- 1.64273 1.66237 1.66428 1.67039 1.67536 Alpha virt. eigenvalues -- 1.68169 1.69193 1.70783 1.71366 1.71724 Alpha virt. eigenvalues -- 1.72977 1.74313 1.74587 1.74820 1.75885 Alpha virt. eigenvalues -- 1.76350 1.76590 1.78439 1.79204 1.79668 Alpha virt. eigenvalues -- 1.81246 1.82274 1.83387 1.83850 1.84777 Alpha virt. eigenvalues -- 1.85101 1.86608 1.87489 1.88174 1.88831 Alpha virt. eigenvalues -- 1.89494 1.90186 1.92018 1.92644 1.94108 Alpha virt. eigenvalues -- 1.95033 1.96913 1.97652 1.97983 1.99479 Alpha virt. eigenvalues -- 2.00358 2.01371 2.02325 2.05005 2.06830 Alpha virt. eigenvalues -- 2.07494 2.08208 2.09301 2.09520 2.10371 Alpha virt. eigenvalues -- 2.11795 2.12366 2.12777 2.13597 2.14714 Alpha virt. eigenvalues -- 2.14950 2.16711 2.17749 2.18540 2.18614 Alpha virt. eigenvalues -- 2.20917 2.21590 2.23338 2.23855 2.25969 Alpha virt. eigenvalues -- 2.27603 2.28767 2.29822 2.30205 2.32426 Alpha virt. eigenvalues -- 2.32917 2.35251 2.36042 2.38126 2.38625 Alpha virt. eigenvalues -- 2.40219 2.42021 2.42819 2.44382 2.46010 Alpha virt. eigenvalues -- 2.46628 2.47405 2.49980 2.51117 2.52823 Alpha virt. eigenvalues -- 2.55131 2.55680 2.58027 2.58350 2.60858 Alpha virt. eigenvalues -- 2.61833 2.63466 2.64184 2.66511 2.68254 Alpha virt. eigenvalues -- 2.68874 2.70998 2.72710 2.73664 2.76654 Alpha virt. eigenvalues -- 2.77836 2.81211 2.82540 2.84062 2.84570 Alpha virt. eigenvalues -- 2.85730 2.87020 2.87816 2.90244 2.92266 Alpha virt. eigenvalues -- 2.93146 2.95752 2.98963 2.99979 3.01003 Alpha virt. eigenvalues -- 3.03673 3.04329 3.08241 3.08481 3.11348 Alpha virt. eigenvalues -- 3.12690 3.15616 3.16483 3.19806 3.20400 Alpha virt. eigenvalues -- 3.21344 3.22603 3.26191 3.26957 3.28300 Alpha virt. eigenvalues -- 3.29573 3.30013 3.31292 3.33410 3.34688 Alpha virt. eigenvalues -- 3.35624 3.36540 3.38255 3.39174 3.40593 Alpha virt. eigenvalues -- 3.42160 3.44054 3.45465 3.46588 3.47088 Alpha virt. eigenvalues -- 3.48928 3.49615 3.50797 3.52878 3.53444 Alpha virt. eigenvalues -- 3.55193 3.56652 3.57475 3.58694 3.60703 Alpha virt. eigenvalues -- 3.62117 3.62368 3.63081 3.64805 3.66767 Alpha virt. eigenvalues -- 3.67610 3.67655 3.69553 3.72116 3.73107 Alpha virt. eigenvalues -- 3.74550 3.75706 3.77674 3.78168 3.80145 Alpha virt. eigenvalues -- 3.80198 3.82527 3.83514 3.84665 3.85898 Alpha virt. eigenvalues -- 3.88055 3.89559 3.90103 3.91238 3.92278 Alpha virt. eigenvalues -- 3.93487 3.95972 3.96167 3.98547 3.99824 Alpha virt. eigenvalues -- 4.01475 4.03282 4.03699 4.04508 4.07038 Alpha virt. eigenvalues -- 4.07623 4.08456 4.10131 4.11660 4.11899 Alpha virt. eigenvalues -- 4.14146 4.14654 4.16769 4.18058 4.19512 Alpha virt. eigenvalues -- 4.20789 4.21683 4.22986 4.24349 4.26484 Alpha virt. eigenvalues -- 4.28373 4.31048 4.31716 4.33658 4.34670 Alpha virt. eigenvalues -- 4.35210 4.36224 4.37573 4.40030 4.40581 Alpha virt. eigenvalues -- 4.42911 4.43322 4.44867 4.46002 4.46486 Alpha virt. eigenvalues -- 4.49018 4.49225 4.50452 4.52534 4.53771 Alpha virt. eigenvalues -- 4.55398 4.56461 4.57753 4.60075 4.61246 Alpha virt. eigenvalues -- 4.63065 4.63286 4.65448 4.66864 4.68405 Alpha virt. eigenvalues -- 4.68644 4.70621 4.71614 4.72657 4.73451 Alpha virt. eigenvalues -- 4.77463 4.82167 4.83070 4.84383 4.85546 Alpha virt. eigenvalues -- 4.88276 4.88955 4.92003 4.93709 4.95001 Alpha virt. eigenvalues -- 4.96628 4.97935 4.98640 5.01393 5.02214 Alpha virt. eigenvalues -- 5.03021 5.04776 5.05144 5.09698 5.12046 Alpha virt. eigenvalues -- 5.12313 5.14040 5.15088 5.16043 5.17330 Alpha virt. eigenvalues -- 5.19388 5.21701 5.22462 5.23998 5.25223 Alpha virt. eigenvalues -- 5.26555 5.27685 5.28264 5.32558 5.33381 Alpha virt. eigenvalues -- 5.33927 5.37435 5.39441 5.40326 5.43151 Alpha virt. eigenvalues -- 5.43859 5.46208 5.48433 5.51005 5.54007 Alpha virt. eigenvalues -- 5.55824 5.58268 5.61997 5.64573 5.67826 Alpha virt. eigenvalues -- 5.68739 5.75794 5.81587 5.85509 5.87340 Alpha virt. eigenvalues -- 5.90548 5.91454 5.92944 5.95204 5.96312 Alpha virt. eigenvalues -- 5.97765 5.99890 6.07245 6.09824 6.19008 Alpha virt. eigenvalues -- 6.20637 6.29938 6.30728 6.33268 6.37191 Alpha virt. eigenvalues -- 6.38427 6.43408 6.47432 6.50278 6.51474 Alpha virt. eigenvalues -- 6.53511 6.56098 6.58426 6.59385 6.64226 Alpha virt. eigenvalues -- 6.64425 6.65904 6.67986 6.70777 6.73812 Alpha virt. eigenvalues -- 6.75820 6.80075 6.81618 6.85113 6.87308 Alpha virt. eigenvalues -- 6.89379 6.92992 6.95800 6.96170 7.00281 Alpha virt. eigenvalues -- 7.02589 7.03203 7.07493 7.07849 7.08234 Alpha virt. eigenvalues -- 7.10165 7.13541 7.14857 7.22455 7.24493 Alpha virt. eigenvalues -- 7.25985 7.30420 7.32089 7.42433 7.46304 Alpha virt. eigenvalues -- 7.48850 7.56783 7.66788 7.72283 7.78087 Alpha virt. eigenvalues -- 7.83489 7.85303 8.12943 8.30897 8.35482 Alpha virt. eigenvalues -- 8.45704 14.56027 15.29771 15.92988 16.07536 Alpha virt. eigenvalues -- 16.91110 17.11230 17.68289 18.17624 20.02973 Beta occ. eigenvalues -- -19.33072 -19.31193 -19.30609 -19.29138 -10.35155 Beta occ. eigenvalues -- -10.34896 -10.30325 -10.29049 -10.28566 -1.23750 Beta occ. eigenvalues -- -1.22592 -1.05056 -1.01092 -0.89331 -0.84461 Beta occ. eigenvalues -- -0.80684 -0.70486 -0.67036 -0.63848 -0.61924 Beta occ. eigenvalues -- -0.58550 -0.56500 -0.55322 -0.54319 -0.52270 Beta occ. eigenvalues -- -0.50306 -0.49248 -0.48614 -0.47612 -0.46656 Beta occ. eigenvalues -- -0.45333 -0.43777 -0.40996 -0.38055 -0.37377 Beta occ. eigenvalues -- -0.35285 Beta virt. eigenvalues -- -0.00725 0.02881 0.03559 0.03798 0.04413 Beta virt. eigenvalues -- 0.05306 0.05985 0.06243 0.06348 0.06629 Beta virt. eigenvalues -- 0.08113 0.08643 0.09474 0.10219 0.10773 Beta virt. eigenvalues -- 0.11002 0.11547 0.11830 0.11923 0.12556 Beta virt. eigenvalues -- 0.12849 0.13397 0.13763 0.13974 0.14503 Beta virt. eigenvalues -- 0.14953 0.15513 0.15626 0.15912 0.16743 Beta virt. eigenvalues -- 0.18130 0.18574 0.19422 0.19868 0.20538 Beta virt. eigenvalues -- 0.21042 0.21496 0.21885 0.22048 0.22537 Beta virt. eigenvalues -- 0.23459 0.23636 0.24128 0.24867 0.25846 Beta virt. eigenvalues -- 0.26284 0.26471 0.26760 0.27364 0.27525 Beta virt. eigenvalues -- 0.28060 0.28561 0.28942 0.29549 0.30092 Beta virt. eigenvalues -- 0.30592 0.31219 0.31753 0.32099 0.32591 Beta virt. eigenvalues -- 0.33108 0.33604 0.33759 0.34271 0.35237 Beta virt. eigenvalues -- 0.35930 0.36535 0.37056 0.37788 0.38107 Beta virt. eigenvalues -- 0.38610 0.39289 0.39586 0.39965 0.40233 Beta virt. eigenvalues -- 0.40559 0.41044 0.41845 0.42282 0.42398 Beta virt. eigenvalues -- 0.43014 0.43330 0.43534 0.43838 0.44271 Beta virt. eigenvalues -- 0.44754 0.45250 0.45642 0.46601 0.47336 Beta virt. eigenvalues -- 0.47644 0.47968 0.48504 0.49050 0.49434 Beta virt. eigenvalues -- 0.50136 0.50853 0.51121 0.51582 0.52164 Beta virt. eigenvalues -- 0.52704 0.53213 0.53855 0.54153 0.54434 Beta virt. eigenvalues -- 0.54820 0.55470 0.56034 0.56339 0.56507 Beta virt. eigenvalues -- 0.57694 0.58798 0.59674 0.59862 0.60522 Beta virt. eigenvalues -- 0.61094 0.62192 0.62370 0.64033 0.64539 Beta virt. eigenvalues -- 0.65045 0.65319 0.66941 0.67203 0.67728 Beta virt. eigenvalues -- 0.68890 0.69712 0.70460 0.71527 0.71985 Beta virt. eigenvalues -- 0.73129 0.73633 0.73902 0.75015 0.75081 Beta virt. eigenvalues -- 0.76266 0.76748 0.77722 0.78581 0.78954 Beta virt. eigenvalues -- 0.79854 0.80701 0.81166 0.81540 0.82724 Beta virt. eigenvalues -- 0.83111 0.83833 0.84671 0.85305 0.85823 Beta virt. eigenvalues -- 0.86297 0.87662 0.88173 0.88655 0.90011 Beta virt. eigenvalues -- 0.90089 0.90469 0.90870 0.91681 0.91998 Beta virt. eigenvalues -- 0.92647 0.92828 0.93796 0.94204 0.94434 Beta virt. eigenvalues -- 0.95755 0.96062 0.96738 0.97085 0.97876 Beta virt. eigenvalues -- 0.98432 0.99527 1.00254 1.00503 1.01497 Beta virt. eigenvalues -- 1.02030 1.02248 1.02522 1.03607 1.04505 Beta virt. eigenvalues -- 1.05146 1.05932 1.06834 1.07017 1.07330 Beta virt. eigenvalues -- 1.08422 1.09026 1.10154 1.10242 1.11199 Beta virt. eigenvalues -- 1.11452 1.12506 1.12695 1.13590 1.14622 Beta virt. eigenvalues -- 1.15440 1.15845 1.16489 1.17293 1.17785 Beta virt. eigenvalues -- 1.17910 1.18758 1.19615 1.20518 1.20653 Beta virt. eigenvalues -- 1.21794 1.23074 1.23954 1.24259 1.24513 Beta virt. eigenvalues -- 1.25447 1.26253 1.26686 1.27500 1.28564 Beta virt. eigenvalues -- 1.29626 1.30332 1.31112 1.31491 1.32682 Beta virt. eigenvalues -- 1.32996 1.34049 1.34812 1.36360 1.37755 Beta virt. eigenvalues -- 1.38849 1.39056 1.39922 1.40682 1.40989 Beta virt. eigenvalues -- 1.41858 1.42161 1.43060 1.43993 1.45116 Beta virt. eigenvalues -- 1.45525 1.46683 1.47267 1.48169 1.49446 Beta virt. eigenvalues -- 1.50097 1.50862 1.50971 1.52397 1.52977 Beta virt. eigenvalues -- 1.54289 1.55040 1.55181 1.55564 1.56190 Beta virt. eigenvalues -- 1.57031 1.57103 1.58133 1.58553 1.59847 Beta virt. eigenvalues -- 1.60925 1.61103 1.61658 1.62859 1.63168 Beta virt. eigenvalues -- 1.63887 1.64442 1.66319 1.66493 1.67154 Beta virt. eigenvalues -- 1.67651 1.68237 1.69442 1.70878 1.71561 Beta virt. eigenvalues -- 1.72080 1.73081 1.74377 1.74789 1.74996 Beta virt. eigenvalues -- 1.76010 1.76501 1.76723 1.78746 1.79290 Beta virt. eigenvalues -- 1.79835 1.81387 1.82404 1.83480 1.83888 Beta virt. eigenvalues -- 1.85099 1.85354 1.86775 1.87673 1.88230 Beta virt. eigenvalues -- 1.88994 1.89666 1.90257 1.92184 1.92808 Beta virt. eigenvalues -- 1.94168 1.95190 1.97079 1.97794 1.98403 Beta virt. eigenvalues -- 1.99665 2.00625 2.01608 2.02495 2.05141 Beta virt. eigenvalues -- 2.06933 2.07586 2.08331 2.09342 2.09655 Beta virt. eigenvalues -- 2.10537 2.12082 2.12617 2.12875 2.13796 Beta virt. eigenvalues -- 2.14894 2.15162 2.16785 2.17928 2.18716 Beta virt. eigenvalues -- 2.18848 2.21159 2.21718 2.23498 2.24012 Beta virt. eigenvalues -- 2.26128 2.27873 2.29303 2.30040 2.30363 Beta virt. eigenvalues -- 2.32552 2.33065 2.35539 2.36270 2.38305 Beta virt. eigenvalues -- 2.38888 2.40433 2.42250 2.43064 2.44606 Beta virt. eigenvalues -- 2.46256 2.46940 2.47576 2.50099 2.51262 Beta virt. eigenvalues -- 2.53090 2.55259 2.55910 2.58160 2.58489 Beta virt. eigenvalues -- 2.61099 2.62037 2.63583 2.64302 2.66686 Beta virt. eigenvalues -- 2.68612 2.69121 2.71154 2.72879 2.73785 Beta virt. eigenvalues -- 2.76888 2.78118 2.81408 2.82715 2.84249 Beta virt. eigenvalues -- 2.84917 2.85898 2.87494 2.88203 2.90523 Beta virt. eigenvalues -- 2.92561 2.93303 2.95951 2.99356 3.00193 Beta virt. eigenvalues -- 3.01227 3.04050 3.04431 3.08427 3.08695 Beta virt. eigenvalues -- 3.11692 3.12970 3.15951 3.16940 3.20340 Beta virt. eigenvalues -- 3.20679 3.21651 3.22985 3.26607 3.27209 Beta virt. eigenvalues -- 3.28545 3.30270 3.30374 3.31833 3.33973 Beta virt. eigenvalues -- 3.34935 3.36086 3.36956 3.38660 3.39714 Beta virt. eigenvalues -- 3.41554 3.42418 3.44219 3.45637 3.46879 Beta virt. eigenvalues -- 3.47664 3.49519 3.49897 3.51131 3.53137 Beta virt. eigenvalues -- 3.54033 3.55684 3.57013 3.57978 3.58914 Beta virt. eigenvalues -- 3.61303 3.62363 3.62826 3.63480 3.65798 Beta virt. eigenvalues -- 3.66906 3.67904 3.68332 3.69869 3.72512 Beta virt. eigenvalues -- 3.73634 3.74676 3.76296 3.78054 3.78547 Beta virt. eigenvalues -- 3.80537 3.80943 3.83052 3.84165 3.85218 Beta virt. eigenvalues -- 3.86495 3.88539 3.90188 3.90518 3.91570 Beta virt. eigenvalues -- 3.92803 3.93878 3.96130 3.96629 3.98931 Beta virt. eigenvalues -- 4.00286 4.01816 4.03429 4.03943 4.04683 Beta virt. eigenvalues -- 4.07341 4.08129 4.09181 4.10826 4.12149 Beta virt. eigenvalues -- 4.12195 4.14871 4.15310 4.17013 4.18436 Beta virt. eigenvalues -- 4.19792 4.21084 4.21894 4.23147 4.24780 Beta virt. eigenvalues -- 4.26749 4.28626 4.31425 4.32120 4.33912 Beta virt. eigenvalues -- 4.35081 4.35539 4.36597 4.37919 4.40252 Beta virt. eigenvalues -- 4.40934 4.43284 4.43780 4.45051 4.46208 Beta virt. eigenvalues -- 4.46724 4.49273 4.49644 4.50887 4.52886 Beta virt. eigenvalues -- 4.54028 4.55673 4.56613 4.57981 4.60205 Beta virt. eigenvalues -- 4.61497 4.63219 4.63641 4.65692 4.67330 Beta virt. eigenvalues -- 4.68630 4.68862 4.70850 4.71810 4.72815 Beta virt. eigenvalues -- 4.73723 4.77639 4.82381 4.83385 4.84657 Beta virt. eigenvalues -- 4.85809 4.88456 4.89217 4.92254 4.93885 Beta virt. eigenvalues -- 4.95227 4.96825 4.98096 4.98842 5.01497 Beta virt. eigenvalues -- 5.02320 5.03307 5.04951 5.05392 5.09859 Beta virt. eigenvalues -- 5.12264 5.12442 5.14243 5.15301 5.16304 Beta virt. eigenvalues -- 5.17537 5.19599 5.22083 5.22634 5.24207 Beta virt. eigenvalues -- 5.25595 5.26742 5.27837 5.28443 5.32704 Beta virt. eigenvalues -- 5.33779 5.34191 5.37681 5.39595 5.40535 Beta virt. eigenvalues -- 5.43304 5.44083 5.46389 5.48910 5.51251 Beta virt. eigenvalues -- 5.54143 5.56034 5.58446 5.62461 5.64741 Beta virt. eigenvalues -- 5.68037 5.68861 5.76007 5.81849 5.85602 Beta virt. eigenvalues -- 5.87542 5.90687 5.91607 5.93107 5.95341 Beta virt. eigenvalues -- 5.96370 5.98036 6.00238 6.07388 6.10068 Beta virt. eigenvalues -- 6.19440 6.20835 6.30169 6.31135 6.33378 Beta virt. eigenvalues -- 6.37544 6.38689 6.43493 6.47545 6.50470 Beta virt. eigenvalues -- 6.52080 6.53555 6.56285 6.58792 6.59573 Beta virt. eigenvalues -- 6.64393 6.64712 6.66131 6.68090 6.71267 Beta virt. eigenvalues -- 6.74057 6.76072 6.80159 6.81854 6.85673 Beta virt. eigenvalues -- 6.87715 6.89887 6.93521 6.96303 6.96785 Beta virt. eigenvalues -- 7.00500 7.02764 7.04226 7.07865 7.08325 Beta virt. eigenvalues -- 7.08585 7.10361 7.13732 7.15433 7.22898 Beta virt. eigenvalues -- 7.24642 7.26824 7.30803 7.32295 7.42497 Beta virt. eigenvalues -- 7.46795 7.48939 7.57340 7.66939 7.72722 Beta virt. eigenvalues -- 7.78384 7.83604 7.85628 8.13541 8.31131 Beta virt. eigenvalues -- 8.36252 8.45734 14.56560 15.29858 15.93562 Beta virt. eigenvalues -- 16.07761 16.91946 17.11414 17.68424 18.17676 Beta virt. eigenvalues -- 20.03257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.010034 0.346897 0.348401 0.477595 -0.273952 0.004125 2 H 0.346897 0.356392 -0.016230 -0.006640 0.030247 0.000392 3 H 0.348401 -0.016230 0.442667 -0.023069 -0.005863 -0.013496 4 H 0.477595 -0.006640 -0.023069 0.429342 -0.112132 0.000943 5 C -0.273952 0.030247 -0.005863 -0.112132 7.028906 0.005001 6 H 0.004125 0.000392 -0.013496 0.000943 0.005001 0.525630 7 C -0.014277 -0.000183 -0.023417 -0.009186 -0.303726 0.027512 8 H -0.020497 0.003965 -0.007047 -0.001441 -0.169672 0.005524 9 C -0.074044 -0.005111 0.007465 -0.005017 0.024233 -0.031185 10 H -0.032729 -0.001425 -0.013634 -0.000760 0.037817 0.014658 11 C 0.010383 0.000963 0.003992 0.000113 -0.010693 0.001122 12 H -0.001684 -0.000454 0.000013 0.000049 0.011698 -0.000833 13 H 0.001551 0.000225 0.000431 0.000056 -0.001561 -0.000524 14 H 0.004353 0.000476 0.000997 0.000048 0.008126 -0.000126 15 O 0.106287 -0.013867 0.033304 0.004993 -0.665650 0.019059 16 O -0.020436 0.003023 0.004659 -0.004616 -0.056868 -0.045513 17 H -0.002974 0.000749 -0.000980 -0.000097 0.009005 0.003384 18 H 0.018770 -0.000990 -0.007289 0.007428 -0.201540 0.001285 19 O 0.015822 0.001309 0.001722 -0.000882 0.002614 0.034236 20 O -0.002432 -0.000914 -0.001806 0.005846 -0.018320 0.122292 7 8 9 10 11 12 1 C -0.014277 -0.020497 -0.074044 -0.032729 0.010383 -0.001684 2 H -0.000183 0.003965 -0.005111 -0.001425 0.000963 -0.000454 3 H -0.023417 -0.007047 0.007465 -0.013634 0.003992 0.000013 4 H -0.009186 -0.001441 -0.005017 -0.000760 0.000113 0.000049 5 C -0.303726 -0.169672 0.024233 0.037817 -0.010693 0.011698 6 H 0.027512 0.005524 -0.031185 0.014658 0.001122 -0.000833 7 C 5.771573 0.460772 -0.008522 -0.037298 0.066182 -0.031074 8 H 0.460772 0.638890 -0.022016 0.034590 -0.075856 -0.041968 9 C -0.008522 -0.022016 5.581828 0.425706 -0.410672 -0.017964 10 H -0.037298 0.034590 0.425706 0.637221 -0.185393 -0.005104 11 C 0.066182 -0.075856 -0.410672 -0.185393 6.395919 0.407864 12 H -0.031074 -0.041968 -0.017964 -0.005104 0.407864 0.416891 13 H 0.013211 -0.005351 -0.095388 -0.046052 0.482299 -0.019035 14 H -0.004024 -0.002769 0.003699 -0.001404 0.377935 0.000518 15 O 0.116119 0.032679 0.002741 -0.000654 -0.003546 -0.000390 16 O -0.043952 0.002078 0.009046 0.000627 0.004258 0.000286 17 H -0.003479 -0.001453 0.007254 -0.000982 0.001811 0.000723 18 H 0.396758 -0.068153 -0.019284 -0.030214 0.046983 0.005592 19 O 0.089478 0.002006 -0.212280 -0.090513 0.107210 0.018083 20 O -0.021466 -0.005391 0.001695 -0.038594 -0.007392 -0.002637 13 14 15 16 17 18 1 C 0.001551 0.004353 0.106287 -0.020436 -0.002974 0.018770 2 H 0.000225 0.000476 -0.013867 0.003023 0.000749 -0.000990 3 H 0.000431 0.000997 0.033304 0.004659 -0.000980 -0.007289 4 H 0.000056 0.000048 0.004993 -0.004616 -0.000097 0.007428 5 C -0.001561 0.008126 -0.665650 -0.056868 0.009005 -0.201540 6 H -0.000524 -0.000126 0.019059 -0.045513 0.003384 0.001285 7 C 0.013211 -0.004024 0.116119 -0.043952 -0.003479 0.396758 8 H -0.005351 -0.002769 0.032679 0.002078 -0.001453 -0.068153 9 C -0.095388 0.003699 0.002741 0.009046 0.007254 -0.019284 10 H -0.046052 -0.001404 -0.000654 0.000627 -0.000982 -0.030214 11 C 0.482299 0.377935 -0.003546 0.004258 0.001811 0.046983 12 H -0.019035 0.000518 -0.000390 0.000286 0.000723 0.005592 13 H 0.409669 -0.003021 -0.000166 0.000081 -0.000120 0.007714 14 H -0.003021 0.351630 -0.000482 -0.000253 0.000020 -0.011584 15 O -0.000166 -0.000482 9.352163 -0.340866 0.030301 -0.008456 16 O 0.000081 -0.000253 -0.340866 8.617310 0.192768 0.003568 17 H -0.000120 0.000020 0.030301 0.192768 0.599833 0.002435 18 H 0.007714 -0.011584 -0.008456 0.003568 0.002435 0.506347 19 O 0.029456 -0.008206 0.004656 0.014693 -0.000096 -0.003032 20 O -0.003601 0.001383 0.008868 -0.064773 0.006435 0.001589 19 20 1 C 0.015822 -0.002432 2 H 0.001309 -0.000914 3 H 0.001722 -0.001806 4 H -0.000882 0.005846 5 C 0.002614 -0.018320 6 H 0.034236 0.122292 7 C 0.089478 -0.021466 8 H 0.002006 -0.005391 9 C -0.212280 0.001695 10 H -0.090513 -0.038594 11 C 0.107210 -0.007392 12 H 0.018083 -0.002637 13 H 0.029456 -0.003601 14 H -0.008206 0.001383 15 O 0.004656 0.008868 16 O 0.014693 -0.064773 17 H -0.000096 0.006435 18 H -0.003032 0.001589 19 O 8.769735 -0.246867 20 O -0.246867 8.718514 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.022812 0.004119 -0.010231 0.020451 -0.134803 0.001141 2 H 0.004119 0.000389 -0.001852 0.002507 -0.008921 -0.000181 3 H -0.010231 -0.001852 0.058914 -0.010896 0.007565 -0.000338 4 H 0.020451 0.002507 -0.010896 0.013807 -0.015142 0.000051 5 C -0.134803 -0.008921 0.007565 -0.015142 1.039544 0.001738 6 H 0.001141 -0.000181 -0.000338 0.000051 0.001738 -0.002492 7 C 0.046238 0.007490 -0.014472 0.009804 -0.125328 0.004392 8 H 0.005659 0.000312 -0.001294 0.000570 -0.015695 0.000630 9 C -0.009807 -0.000726 0.002852 -0.001176 0.028897 -0.001448 10 H 0.000697 0.000011 -0.000644 0.000306 -0.004482 -0.000673 11 C -0.001208 -0.000388 0.001006 -0.000214 0.005108 -0.000132 12 H -0.000183 -0.000014 0.000014 0.000005 0.000981 -0.000056 13 H 0.000197 -0.000004 0.000126 -0.000023 -0.000653 0.000013 14 H -0.000078 0.000011 0.000054 -0.000037 -0.001355 -0.000014 15 O 0.009662 0.000258 0.000007 -0.001614 0.027567 0.000942 16 O -0.008215 -0.000794 0.004581 -0.002477 0.000690 -0.002617 17 H 0.000614 -0.000072 0.000189 -0.000100 -0.002606 -0.000423 18 H 0.007194 -0.000586 -0.000682 -0.000463 -0.024157 0.000273 19 O 0.000198 0.000102 -0.000412 0.000104 0.000088 0.000087 20 O 0.001326 -0.000189 0.002829 -0.000593 -0.007089 0.001121 7 8 9 10 11 12 1 C 0.046238 0.005659 -0.009807 0.000697 -0.001208 -0.000183 2 H 0.007490 0.000312 -0.000726 0.000011 -0.000388 -0.000014 3 H -0.014472 -0.001294 0.002852 -0.000644 0.001006 0.000014 4 H 0.009804 0.000570 -0.001176 0.000306 -0.000214 0.000005 5 C -0.125328 -0.015695 0.028897 -0.004482 0.005108 0.000981 6 H 0.004392 0.000630 -0.001448 -0.000673 -0.000132 -0.000056 7 C 0.034203 0.022829 -0.027129 0.002315 -0.008991 -0.003094 8 H 0.022829 0.005001 -0.007303 0.001061 -0.006202 -0.000456 9 C -0.027129 -0.007303 0.051547 0.004789 0.001717 -0.000407 10 H 0.002315 0.001061 0.004789 -0.016464 0.004092 -0.002538 11 C -0.008991 -0.006202 0.001717 0.004092 0.010686 0.006024 12 H -0.003094 -0.000456 -0.000407 -0.002538 0.006024 -0.001675 13 H 0.002600 0.000363 -0.002036 0.003168 -0.006477 0.000054 14 H 0.001751 0.000672 0.000303 -0.000921 -0.000427 0.000443 15 O 0.014455 0.009928 -0.008735 -0.001139 -0.001997 -0.000415 16 O -0.041498 -0.011482 0.007816 0.000418 0.002602 0.000355 17 H 0.001689 -0.000524 -0.000411 0.000180 0.000050 0.000038 18 H 0.033062 0.002352 -0.008666 0.003790 -0.002865 0.000452 19 O 0.003568 0.001989 -0.004678 -0.000497 0.000710 -0.000729 20 O -0.005551 -0.002370 0.002242 0.000636 0.000545 0.000366 13 14 15 16 17 18 1 C 0.000197 -0.000078 0.009662 -0.008215 0.000614 0.007194 2 H -0.000004 0.000011 0.000258 -0.000794 -0.000072 -0.000586 3 H 0.000126 0.000054 0.000007 0.004581 0.000189 -0.000682 4 H -0.000023 -0.000037 -0.001614 -0.002477 -0.000100 -0.000463 5 C -0.000653 -0.001355 0.027567 0.000690 -0.002606 -0.024157 6 H 0.000013 -0.000014 0.000942 -0.002617 -0.000423 0.000273 7 C 0.002600 0.001751 0.014455 -0.041498 0.001689 0.033062 8 H 0.000363 0.000672 0.009928 -0.011482 -0.000524 0.002352 9 C -0.002036 0.000303 -0.008735 0.007816 -0.000411 -0.008666 10 H 0.003168 -0.000921 -0.001139 0.000418 0.000180 0.003790 11 C -0.006477 -0.000427 -0.001997 0.002602 0.000050 -0.002865 12 H 0.000054 0.000443 -0.000415 0.000355 0.000038 0.000452 13 H 0.002375 -0.000311 -0.000053 0.000042 -0.000015 -0.000209 14 H -0.000311 -0.001303 0.000116 0.000061 -0.000016 0.000028 15 O -0.000053 0.000116 0.097651 -0.164446 -0.009012 0.001886 16 O 0.000042 0.000061 -0.164446 0.425312 0.021332 -0.000140 17 H -0.000015 -0.000016 -0.009012 0.021332 -0.023826 0.000033 18 H -0.000209 0.000028 0.001886 -0.000140 0.000033 0.016578 19 O 0.000803 -0.000100 0.002640 -0.002927 -0.000050 0.000478 20 O -0.000496 0.000046 -0.006126 0.006841 -0.000089 -0.000117 19 20 1 C 0.000198 0.001326 2 H 0.000102 -0.000189 3 H -0.000412 0.002829 4 H 0.000104 -0.000593 5 C 0.000088 -0.007089 6 H 0.000087 0.001121 7 C 0.003568 -0.005551 8 H 0.001989 -0.002370 9 C -0.004678 0.002242 10 H -0.000497 0.000636 11 C 0.000710 0.000545 12 H -0.000729 0.000366 13 H 0.000803 -0.000496 14 H -0.000100 0.000046 15 O 0.002640 -0.006126 16 O -0.002927 0.006841 17 H -0.000050 -0.000089 18 H 0.000478 -0.000117 19 O 0.004838 -0.001686 20 O -0.001686 0.010875 Mulliken charges and spin densities: 1 2 1 C -0.901191 -0.044217 2 H 0.301175 0.001473 3 H 0.269181 0.037314 4 H 0.237425 0.014869 5 C 0.662330 0.771946 6 H 0.326514 0.002014 7 C -0.440999 -0.041668 8 H 0.241110 0.006036 9 C 0.837816 0.027639 10 H 0.334137 -0.005895 11 C -1.213483 0.003636 12 H 0.259426 -0.000834 13 H 0.230124 -0.000538 14 H 0.282683 -0.001079 15 O -0.677093 -0.028426 16 O -0.275119 0.235454 17 H 0.155465 -0.013017 18 H 0.352073 0.028242 19 O -0.529143 0.004527 20 O -0.452429 0.002523 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.093411 0.009439 5 C 0.662330 0.771946 7 C 0.152183 -0.007390 9 C 1.171952 0.021744 11 C -0.441250 0.001185 15 O -0.677093 -0.028426 16 O -0.119655 0.222437 19 O -0.529143 0.004527 20 O -0.125915 0.004537 Electronic spatial extent (au): = 1297.0788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6014 Y= -2.4762 Z= -1.6135 Tot= 3.0161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.6571 YY= -54.5509 ZZ= -52.7585 XY= -3.1159 XZ= -1.8907 YZ= -5.0702 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6683 YY= 0.4379 ZZ= 2.2303 XY= -3.1159 XZ= -1.8907 YZ= -5.0702 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0784 YYY= 9.1822 ZZZ= -10.1868 XYY= -8.0686 XXY= -2.3903 XXZ= 4.1268 XZZ= -7.2791 YZZ= 7.7309 YYZ= -6.2746 XYZ= 2.4642 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.6967 YYYY= -424.8220 ZZZZ= -268.7281 XXXY= 6.6106 XXXZ= 3.9808 YYYX= -15.0264 YYYZ= -10.4866 ZZZX= 18.5773 ZZZY= -16.4116 XXYY= -231.9585 XXZZ= -195.1816 YYZZ= -115.0240 XXYZ= -6.0374 YYXZ= 4.1465 ZZXY= -11.1727 N-N= 5.116491559415D+02 E-N=-2.190662896145D+03 KE= 4.951146231872D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01417 -15.92715 -5.68320 -5.31273 2 H(1) 0.00325 14.50821 5.17689 4.83942 3 H(1) 0.02411 107.78988 38.46211 35.95483 4 H(1) 0.00632 28.24716 10.07929 9.42224 5 C(13) 0.04242 47.68519 17.01526 15.90607 6 H(1) -0.00026 -1.17781 -0.42027 -0.39288 7 C(13) -0.02203 -24.76265 -8.83593 -8.25993 8 H(1) 0.00066 2.97240 1.06063 0.99149 9 C(13) 0.02940 33.05221 11.79385 11.02503 10 H(1) -0.00064 -2.87550 -1.02605 -0.95916 11 C(13) -0.00109 -1.22155 -0.43588 -0.40747 12 H(1) 0.00004 0.17885 0.06382 0.05966 13 H(1) 0.00013 0.55943 0.19962 0.18661 14 H(1) -0.00003 -0.13304 -0.04747 -0.04438 15 O(17) 0.26624 -161.39079 -57.58824 -53.83417 16 O(17) 0.11251 -68.20458 -24.33709 -22.75060 17 H(1) -0.00445 -19.89172 -7.09786 -6.63516 18 H(1) 0.01489 66.55768 23.74944 22.20125 19 O(17) 0.00077 -0.46847 -0.16716 -0.15626 20 O(17) -0.00036 0.21775 0.07770 0.07263 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.013529 -0.010079 0.023608 2 Atom -0.007400 0.003892 0.003508 3 Atom -0.008746 -0.003595 0.012341 4 Atom 0.002158 -0.004047 0.001889 5 Atom -0.332664 0.345669 -0.013004 6 Atom -0.002201 0.004278 -0.002077 7 Atom 0.007909 0.000915 -0.008824 8 Atom 0.003938 -0.005029 0.001091 9 Atom 0.028640 -0.020368 -0.008272 10 Atom 0.004670 -0.005788 0.001118 11 Atom 0.005574 -0.002474 -0.003100 12 Atom 0.002643 -0.001689 -0.000954 13 Atom 0.002739 -0.001318 -0.001422 14 Atom 0.003441 -0.001270 -0.002171 15 Atom 0.028123 -0.307692 0.279568 16 Atom -0.538864 1.030043 -0.491178 17 Atom -0.033821 -0.001927 0.035749 18 Atom 0.008439 -0.002554 -0.005885 19 Atom 0.006334 -0.006499 0.000165 20 Atom 0.011053 -0.005163 -0.005890 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004122 0.003009 -0.001990 2 Atom -0.001720 0.002779 -0.011256 3 Atom 0.001487 -0.000740 -0.000684 4 Atom 0.005819 -0.011173 -0.005708 5 Atom 0.361792 0.266099 0.629127 6 Atom 0.002842 0.009907 0.003720 7 Atom 0.002099 -0.003146 0.003897 8 Atom 0.002043 -0.011272 -0.001759 9 Atom 0.022503 0.031766 0.014039 10 Atom -0.000246 0.005689 -0.001558 11 Atom -0.001926 -0.002236 0.000959 12 Atom 0.000657 -0.001835 -0.000262 13 Atom 0.000400 0.000225 0.000282 14 Atom -0.000939 -0.000461 0.000359 15 Atom -0.021777 -0.171173 -0.424580 16 Atom -0.053983 0.006876 0.222558 17 Atom 0.004070 -0.018337 -0.023508 18 Atom -0.008903 -0.006379 0.002724 19 Atom 0.014472 0.015663 0.012542 20 Atom 0.024481 0.023621 0.015810 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0166 -2.227 -0.795 -0.743 0.8292 -0.5517 -0.0894 1 C(13) Bbb -0.0073 -0.984 -0.351 -0.328 0.5539 0.8326 -0.0003 Bcc 0.0239 3.211 1.146 1.071 0.0746 -0.0492 0.9960 Baa -0.0085 -4.525 -1.615 -1.510 0.7618 -0.3748 -0.5284 2 H(1) Bbb -0.0069 -3.692 -1.317 -1.231 0.6330 0.6044 0.4838 Bcc 0.0154 8.217 2.932 2.741 -0.1381 0.7030 -0.6977 Baa -0.0092 -4.886 -1.744 -1.630 0.9666 -0.2552 0.0251 3 H(1) Bbb -0.0032 -1.730 -0.617 -0.577 0.2536 0.9658 0.0544 Bcc 0.0124 6.617 2.361 2.207 -0.0382 -0.0462 0.9982 Baa -0.0092 -4.883 -1.742 -1.629 0.7064 -0.0140 0.7077 4 H(1) Bbb -0.0073 -3.889 -1.388 -1.297 -0.2525 0.9291 0.2704 Bcc 0.0164 8.772 3.130 2.926 0.6613 0.3697 -0.6527 Baa -0.4927 -66.112 -23.590 -22.053 0.6385 -0.6189 0.4575 5 C(13) Bbb -0.4821 -64.693 -23.084 -21.579 0.6977 0.2145 -0.6835 Bcc 0.9748 130.805 46.675 43.632 0.3249 0.7556 0.5688 Baa -0.0121 -6.440 -2.298 -2.148 -0.7022 -0.0397 0.7109 6 H(1) Bbb 0.0011 0.578 0.206 0.193 -0.4286 0.8208 -0.3776 Bcc 0.0110 5.862 2.092 1.955 0.5685 0.5698 0.5934 Baa -0.0109 -1.464 -0.522 -0.488 0.1917 -0.3378 0.9215 7 C(13) Bbb 0.0022 0.289 0.103 0.096 -0.1359 0.9207 0.3658 Bcc 0.0088 1.175 0.419 0.392 0.9720 0.1954 -0.1306 Baa -0.0088 -4.720 -1.684 -1.575 0.6621 -0.0090 0.7494 8 H(1) Bbb -0.0054 -2.884 -1.029 -0.962 -0.0979 0.9903 0.0984 Bcc 0.0143 7.604 2.713 2.537 0.7430 0.1385 -0.6548 Baa -0.0298 -3.999 -1.427 -1.334 -0.1408 0.9114 -0.3866 9 C(13) Bbb -0.0263 -3.531 -1.260 -1.178 -0.5591 0.2491 0.7908 Bcc 0.0561 7.529 2.687 2.512 0.8170 0.3275 0.4745 Baa -0.0063 -3.338 -1.191 -1.113 -0.1378 0.9422 0.3054 10 H(1) Bbb -0.0027 -1.432 -0.511 -0.478 -0.5853 -0.3262 0.7423 Bcc 0.0089 4.770 1.702 1.591 0.7990 -0.0765 0.5964 Baa -0.0039 -0.521 -0.186 -0.174 0.1202 -0.4421 0.8889 11 C(13) Bbb -0.0027 -0.365 -0.130 -0.122 0.3066 0.8681 0.3903 Bcc 0.0066 0.886 0.316 0.296 0.9442 -0.2257 -0.2399 Baa -0.0018 -0.954 -0.340 -0.318 -0.1974 0.9718 -0.1288 12 H(1) Bbb -0.0017 -0.919 -0.328 -0.306 0.3553 0.1934 0.9145 Bcc 0.0035 1.873 0.668 0.625 0.9137 0.1348 -0.3835 Baa -0.0017 -0.885 -0.316 -0.295 0.0206 -0.6520 0.7579 13 H(1) Bbb -0.0011 -0.606 -0.216 -0.202 -0.1152 0.7515 0.6496 Bcc 0.0028 1.490 0.532 0.497 0.9931 0.1007 0.0597 Baa -0.0023 -1.227 -0.438 -0.409 0.0261 -0.3074 0.9512 14 H(1) Bbb -0.0014 -0.730 -0.260 -0.244 0.2103 0.9319 0.2954 Bcc 0.0037 1.957 0.698 0.653 0.9773 -0.1923 -0.0890 Baa -0.5478 39.639 14.144 13.222 0.1746 0.8609 0.4779 15 O(17) Bbb 0.0060 -0.432 -0.154 -0.144 0.9469 -0.2798 0.1582 Bcc 0.5418 -39.207 -13.990 -13.078 -0.2699 -0.4249 0.8641 Baa -0.5487 39.705 14.168 13.244 0.8708 0.0977 -0.4819 16 O(17) Bbb -0.5149 37.260 13.295 12.428 0.4906 -0.1074 0.8647 Bcc 1.0637 -76.965 -27.463 -25.673 -0.0327 0.9894 0.1415 Baa -0.0385 -20.518 -7.321 -6.844 0.9648 0.0577 0.2567 17 H(1) Bbb -0.0125 -6.689 -2.387 -2.231 -0.1565 0.9101 0.3837 Bcc 0.0510 27.208 9.708 9.076 -0.2115 -0.4103 0.8871 Baa -0.0086 -4.568 -1.630 -1.524 0.4882 0.3638 0.7933 18 H(1) Bbb -0.0071 -3.767 -1.344 -1.256 0.2501 0.8125 -0.5265 Bcc 0.0156 8.334 2.974 2.780 0.8361 -0.4554 -0.3057 Baa -0.0168 1.212 0.432 0.404 -0.2924 0.8776 -0.3799 19 O(17) Bbb -0.0127 0.917 0.327 0.306 -0.6743 0.0924 0.7326 Bcc 0.0294 -2.129 -0.760 -0.710 0.6781 0.4704 0.5647 Baa -0.0234 1.690 0.603 0.564 0.7012 -0.5598 -0.4415 20 O(17) Bbb -0.0213 1.543 0.551 0.515 -0.0514 -0.6574 0.7518 Bcc 0.0447 -3.234 -1.154 -1.079 0.7111 0.5045 0.4898 --------------------------------------------------------------------------------- 1\1\GINC-NODE229\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\16-Nov-2017\ 0\\# opt=modredundant freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0, 2\C,1.4581631965,1.4695853177,1.1210929032\H,0.9159598301,2.4077015657 ,1.2441987002\H,1.1894450318,0.8223503763,1.9636722688\H,2.5279689336, 1.6651528291,1.1718468308\C,1.1028648914,0.8185346218,-0.1676475764\H, 0.4378187079,-1.5977080363,0.6532048457\C,-0.2735539191,0.8788046617,- 0.7353261971\H,-0.2951307554,0.3777773044,-1.7051331718\C,-1.410194718 ,0.3100507295,0.1340137502\H,-1.3716295338,0.7571499457,1.131107666\C, -2.764696449,0.5664599861,-0.5003347871\H,-2.8225567027,0.0985225842,- 1.4837786429\H,-3.5574846074,0.1587376248,0.1232889005\H,-2.9274594544 ,1.6369465599,-0.6193573267\O,2.0275988511,0.067716556,-0.7498912526\O ,1.7203680315,-1.3683011601,-0.6671406569\H,1.4560717119,-1.5642936792 ,-1.57192132\H,-0.5147519548,1.933391969,-0.9120758933\O,-1.3278591808 ,-1.0974231581,0.2788971363\O,-0.3201619104,-1.407287598,1.2323238232\ \Version=EM64L-G09RevD.01\State=2-A\HF=-497.8524406\S2=0.763803\S2-1=0 .\S2A=0.750088\RMSD=6.687e-09\RMSF=6.522e-03\Dipole=-0.2317001,0.96898 35,-0.6445548\Quadrupole=-2.0076627,0.4580811,1.5495816,-2.2505383,1.4 936502,3.7856327\PG=C01 [X(C5H11O4)]\\@ YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 3 days 20 hours 48 minutes 8.2 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 17:01:25 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-avtz-15-b59.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.4581631965,1.4695853177,1.1210929032 H,0,0.9159598301,2.4077015657,1.2441987002 H,0,1.1894450318,0.8223503763,1.9636722688 H,0,2.5279689336,1.6651528291,1.1718468308 C,0,1.1028648914,0.8185346218,-0.1676475764 H,0,0.4378187079,-1.5977080363,0.6532048457 C,0,-0.2735539191,0.8788046617,-0.7353261971 H,0,-0.2951307554,0.3777773044,-1.7051331718 C,0,-1.410194718,0.3100507295,0.1340137502 H,0,-1.3716295338,0.7571499457,1.131107666 C,0,-2.764696449,0.5664599861,-0.5003347871 H,0,-2.8225567027,0.0985225842,-1.4837786429 H,0,-3.5574846074,0.1587376248,0.1232889005 H,0,-2.9274594544,1.6369465599,-0.6193573267 O,0,2.0275988511,0.067716556,-0.7498912526 O,0,1.7203680315,-1.3683011601,-0.6671406569 H,0,1.4560717119,-1.5642936792,-1.57192132 H,0,-0.5147519548,1.933391969,-0.9120758933 O,0,-1.3278591808,-1.0974231581,0.2788971363 O,0,-0.3201619104,-1.407287598,1.2323238232 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0959 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4869 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.4901 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.3258 calculate D2E/DX2 analytically ! ! R7 R(6,20) 0.9727 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0918 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5399 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.0962 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0934 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5175 calculate D2E/DX2 analytically ! ! R13 R(9,19) 1.4173 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.088 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4708 frozen, calculate D2E/DX2 analyt! ! R18 R(16,17) 0.9628 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4214 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.4184 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.1944 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.8364 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.1305 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.437 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.7232 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 122.2216 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 117.5104 calculate D2E/DX2 analytically ! ! A9 A(7,5,15) 119.9906 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.7607 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 116.8599 calculate D2E/DX2 analytically ! ! A12 A(5,7,18) 107.6735 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 108.5053 calculate D2E/DX2 analytically ! ! A14 A(8,7,18) 107.0928 calculate D2E/DX2 analytically ! ! A15 A(9,7,18) 106.4964 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 109.7402 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 111.1279 calculate D2E/DX2 analytically ! ! A18 A(7,9,19) 112.4342 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 110.0954 calculate D2E/DX2 analytically ! ! A20 A(10,9,19) 108.1071 calculate D2E/DX2 analytically ! ! A21 A(11,9,19) 105.2114 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 110.5972 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 110.3336 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.1873 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.507 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.372 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.7859 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 112.488 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.7256 calculate D2E/DX2 analytically ! ! A30 A(9,19,20) 109.0402 calculate D2E/DX2 analytically ! ! A31 A(6,20,19) 101.2893 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,7) -35.8699 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 150.1869 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,7) 83.0528 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,15) -90.8904 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,7) -157.2092 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,15) 28.8476 calculate D2E/DX2 analytically ! ! D7 D(1,5,7,8) 177.2476 calculate D2E/DX2 analytically ! ! D8 D(1,5,7,9) -58.6982 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,18) 61.0001 calculate D2E/DX2 analytically ! ! D10 D(15,5,7,8) -8.9554 calculate D2E/DX2 analytically ! ! D11 D(15,5,7,9) 115.0989 calculate D2E/DX2 analytically ! ! D12 D(15,5,7,18) -125.2028 calculate D2E/DX2 analytically ! ! D13 D(1,5,15,16) 107.906 calculate D2E/DX2 analytically ! ! D14 D(7,5,15,16) -66.1784 calculate D2E/DX2 analytically ! ! D15 D(5,7,9,10) 52.0796 calculate D2E/DX2 analytically ! ! D16 D(5,7,9,11) 174.0857 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,19) -68.2776 calculate D2E/DX2 analytically ! ! D18 D(8,7,9,10) 176.7706 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,11) -61.2233 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,19) 56.4134 calculate D2E/DX2 analytically ! ! D21 D(18,7,9,10) -68.245 calculate D2E/DX2 analytically ! ! D22 D(18,7,9,11) 53.7611 calculate D2E/DX2 analytically ! ! D23 D(18,7,9,19) 171.3978 calculate D2E/DX2 analytically ! ! D24 D(7,9,11,12) 59.8735 calculate D2E/DX2 analytically ! ! D25 D(7,9,11,13) 179.9332 calculate D2E/DX2 analytically ! ! D26 D(7,9,11,14) -59.9234 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) -178.3272 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) -58.2674 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,14) 61.8759 calculate D2E/DX2 analytically ! ! D30 D(19,9,11,12) -62.0678 calculate D2E/DX2 analytically ! ! D31 D(19,9,11,13) 57.9919 calculate D2E/DX2 analytically ! ! D32 D(19,9,11,14) 178.1353 calculate D2E/DX2 analytically ! ! D33 D(7,9,19,20) 77.5348 calculate D2E/DX2 analytically ! ! D34 D(10,9,19,20) -43.7607 calculate D2E/DX2 analytically ! ! D35 D(11,9,19,20) -161.3752 calculate D2E/DX2 analytically ! ! D36 D(5,15,16,17) 106.6219 calculate D2E/DX2 analytically ! ! D37 D(9,19,20,6) -97.123 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 1.458163 1.469585 1.121093 2 1 0 0.915960 2.407702 1.244199 3 1 0 1.189445 0.822350 1.963672 4 1 0 2.527969 1.665153 1.171847 5 6 0 1.102865 0.818535 -0.167648 6 1 0 0.437819 -1.597708 0.653205 7 6 0 -0.273554 0.878805 -0.735326 8 1 0 -0.295131 0.377777 -1.705133 9 6 0 -1.410195 0.310051 0.134014 10 1 0 -1.371630 0.757150 1.131108 11 6 0 -2.764696 0.566460 -0.500335 12 1 0 -2.822557 0.098523 -1.483779 13 1 0 -3.557485 0.158738 0.123289 14 1 0 -2.927459 1.636947 -0.619357 15 8 0 2.027599 0.067717 -0.749891 16 8 0 1.720368 -1.368301 -0.667141 17 1 0 1.456072 -1.564294 -1.571921 18 1 0 -0.514752 1.933392 -0.912076 19 8 0 -1.327859 -1.097423 0.278897 20 8 0 -0.320162 -1.407288 1.232324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090505 0.000000 3 H 1.095930 1.762321 0.000000 4 H 1.088718 1.776285 1.768884 0.000000 5 C 1.486928 2.133939 2.133081 2.131180 0.000000 6 H 3.266238 4.076910 2.852884 3.909473 2.637103 7 C 2.606561 2.769655 3.070529 3.479107 1.490107 8 H 3.500520 3.779668 3.982680 4.231340 2.124269 9 C 3.247510 3.323198 3.219973 4.292148 2.581671 10 H 2.918114 2.823150 2.693792 4.004123 2.795292 11 C 4.612722 4.469989 4.666052 5.658235 3.890020 12 H 5.195164 5.172105 5.339008 6.175338 4.202327 13 H 5.279267 5.130885 5.134271 6.356218 4.715807 14 H 4.721320 4.340366 4.927932 5.742030 4.137312 15 O 2.406257 3.269200 2.938605 2.548578 1.325846 16 O 3.364540 4.307956 3.464392 3.638123 2.326597 17 H 4.056692 4.898877 4.274059 4.371104 2.788299 18 H 2.870764 2.630860 3.522588 3.697680 2.100896 19 O 3.880818 4.272286 3.586198 4.826655 3.127094 20 O 3.383964 4.010272 2.790174 4.189916 2.989851 6 7 8 9 10 6 H 0.000000 7 C 2.926975 0.000000 8 H 3.162517 1.091796 0.000000 9 C 2.706336 1.539865 2.151840 0.000000 10 H 3.007964 2.168904 3.057292 1.093426 0.000000 11 C 4.033656 2.521621 2.754250 1.517504 2.153742 12 H 4.251346 2.768833 2.552423 2.157953 3.062125 13 H 4.396403 3.469858 3.746206 2.152641 2.480274 14 H 4.838130 2.762507 3.113450 2.151816 2.501755 15 O 2.696242 2.439955 2.530553 3.557870 3.945660 16 O 1.854959 3.004972 2.861547 3.641310 4.160732 17 H 2.447272 3.108090 2.618415 3.826077 4.548776 18 H 3.978211 1.096162 1.759861 2.128699 2.508462 19 O 1.872968 2.458797 2.679388 1.417305 2.041475 20 O 0.972714 3.016627 3.437403 2.311646 2.408447 11 12 13 14 15 11 C 0.000000 12 H 1.090631 0.000000 13 H 1.087960 1.768166 0.000000 14 H 1.089312 1.767760 1.770186 0.000000 15 O 4.824637 4.905461 5.653661 5.199243 0.000000 16 O 4.887426 4.843205 5.550888 5.534988 1.470845 17 H 4.848019 4.591229 5.565817 5.510958 1.914637 18 H 2.664636 3.003257 3.671458 2.448412 3.157625 19 O 2.332426 2.602198 2.563861 3.292774 3.697980 20 O 3.587971 3.988315 3.763330 4.415211 3.408342 16 17 18 19 20 16 O 0.000000 17 H 0.962753 0.000000 18 H 3.994613 4.068580 0.000000 19 O 3.203132 3.375466 3.356397 0.000000 20 O 2.788054 3.323168 3.974475 1.421440 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429218 -1.463067 1.150114 2 1 0 -0.877153 -2.394439 1.280397 3 1 0 -1.160995 -0.803431 1.983179 4 1 0 -2.496713 -1.668257 1.210598 5 6 0 -1.089058 -0.823839 -0.148591 6 1 0 -0.441761 1.608141 0.639314 7 6 0 0.283958 -0.877598 -0.725096 8 1 0 0.294053 -0.387821 -1.700820 9 6 0 1.420984 -0.287811 0.129601 10 1 0 1.393567 -0.723508 1.132097 11 6 0 2.773520 -0.538681 -0.511123 12 1 0 2.820122 -0.081803 -1.500348 13 1 0 3.566589 -0.116086 0.102158 14 1 0 2.945791 -1.608885 -0.618756 15 8 0 -2.024964 -0.088803 -0.733117 16 8 0 -1.731050 1.350964 -0.669298 17 1 0 -1.474862 1.538829 -1.578125 18 1 0 0.534109 -1.931833 -0.891183 19 8 0 1.326059 1.120416 0.258594 20 8 0 0.321972 1.431806 1.215328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1575812 1.1872417 1.0239692 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 511.6617150134 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 = 511.6491559415 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.60D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-avtz-15-b59.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 = 0.7638 S= 0.5069 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) = -497.852440609 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7638 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7638, 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 0.69202294D+02 **** Warning!!: The largest beta MO coefficient is 0.74217677D+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= 7.33D+01 1.93D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D+01 3.06D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.68D-01 1.13D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.54D-02 1.22D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.30D-04 1.69D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.81D-06 1.35D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.04D-08 1.24D-05. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.26D-10 1.28D-06. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.17D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.48D-14 1.22D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-14 6.41D-09. 2 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.00D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 484 with 63 vectors. Isotropic polarizability for W= 0.000000 86.63 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 -- -19.33116 -19.31852 -19.30619 -19.29158 -10.36133 Alpha occ. eigenvalues -- -10.34972 -10.30259 -10.29007 -10.28567 -1.24830 Alpha occ. eigenvalues -- -1.22686 -1.06566 -1.01177 -0.89942 -0.84986 Alpha occ. eigenvalues -- -0.80882 -0.71320 -0.68118 -0.64095 -0.62900 Alpha occ. eigenvalues -- -0.59433 -0.57480 -0.55680 -0.54643 -0.52996 Alpha occ. eigenvalues -- -0.50823 -0.50141 -0.48988 -0.47856 -0.47038 Alpha occ. eigenvalues -- -0.45673 -0.43945 -0.41720 -0.38684 -0.37438 Alpha occ. eigenvalues -- -0.35775 -0.27404 Alpha virt. eigenvalues -- 0.02658 0.03238 0.03609 0.04111 0.05083 Alpha virt. eigenvalues -- 0.05772 0.05940 0.06039 0.06345 0.07654 Alpha virt. eigenvalues -- 0.08093 0.08516 0.09367 0.10670 0.10793 Alpha virt. eigenvalues -- 0.11340 0.11615 0.11758 0.12396 0.12645 Alpha virt. eigenvalues -- 0.13018 0.13614 0.13840 0.14332 0.14847 Alpha virt. eigenvalues -- 0.15338 0.15413 0.15725 0.16550 0.17751 Alpha virt. eigenvalues -- 0.18439 0.19189 0.19775 0.20275 0.20791 Alpha virt. eigenvalues -- 0.21236 0.21586 0.21890 0.22402 0.23170 Alpha virt. eigenvalues -- 0.23461 0.23890 0.24635 0.25662 0.25947 Alpha virt. eigenvalues -- 0.26338 0.26650 0.27118 0.27366 0.27940 Alpha virt. eigenvalues -- 0.28254 0.28807 0.29290 0.29754 0.30354 Alpha virt. eigenvalues -- 0.30895 0.31618 0.31908 0.32426 0.32921 Alpha virt. eigenvalues -- 0.33503 0.33595 0.34161 0.34917 0.35719 Alpha virt. eigenvalues -- 0.36231 0.36906 0.37555 0.37893 0.38358 Alpha virt. eigenvalues -- 0.39096 0.39251 0.39744 0.40156 0.40455 Alpha virt. eigenvalues -- 0.40943 0.41631 0.42116 0.42292 0.42742 Alpha virt. eigenvalues -- 0.42968 0.43412 0.43698 0.44043 0.44630 Alpha virt. eigenvalues -- 0.45146 0.45307 0.46350 0.47144 0.47453 Alpha virt. eigenvalues -- 0.47852 0.48348 0.48684 0.49338 0.50035 Alpha virt. eigenvalues -- 0.50733 0.50939 0.51369 0.51940 0.52604 Alpha virt. eigenvalues -- 0.53071 0.53692 0.53942 0.54297 0.54717 Alpha virt. eigenvalues -- 0.55391 0.55896 0.56187 0.56423 0.57610 Alpha virt. eigenvalues -- 0.58686 0.59435 0.59730 0.60433 0.60984 Alpha virt. eigenvalues -- 0.62094 0.62277 0.63881 0.64471 0.64965 Alpha virt. eigenvalues -- 0.65123 0.66790 0.67043 0.67484 0.68727 Alpha virt. eigenvalues -- 0.69646 0.70317 0.71481 0.71871 0.73025 Alpha virt. eigenvalues -- 0.73491 0.73831 0.74881 0.74982 0.76177 Alpha virt. eigenvalues -- 0.76675 0.77576 0.78463 0.78821 0.79714 Alpha virt. eigenvalues -- 0.80676 0.81117 0.81452 0.82618 0.83058 Alpha virt. eigenvalues -- 0.83695 0.84586 0.85199 0.85662 0.86175 Alpha virt. eigenvalues -- 0.87517 0.88051 0.88610 0.89888 0.89963 Alpha virt. eigenvalues -- 0.90363 0.90808 0.91639 0.91908 0.92558 Alpha virt. eigenvalues -- 0.92719 0.93677 0.94157 0.94389 0.95680 Alpha virt. eigenvalues -- 0.96005 0.96498 0.96968 0.97671 0.98331 Alpha virt. eigenvalues -- 0.99416 1.00078 1.00384 1.01487 1.01956 Alpha virt. eigenvalues -- 1.02071 1.02422 1.03488 1.04359 1.04983 Alpha virt. eigenvalues -- 1.05753 1.06754 1.06995 1.07202 1.08361 Alpha virt. eigenvalues -- 1.09006 1.10055 1.10155 1.11028 1.11356 Alpha virt. eigenvalues -- 1.12378 1.12683 1.13406 1.14555 1.15255 Alpha virt. eigenvalues -- 1.15773 1.16438 1.17235 1.17766 1.17935 Alpha virt. eigenvalues -- 1.18726 1.19535 1.20489 1.20608 1.21747 Alpha virt. eigenvalues -- 1.23003 1.23957 1.24138 1.24474 1.25262 Alpha virt. eigenvalues -- 1.26163 1.26649 1.27422 1.28483 1.29608 Alpha virt. eigenvalues -- 1.30248 1.30932 1.31484 1.32677 1.32894 Alpha virt. eigenvalues -- 1.33928 1.34675 1.36295 1.37675 1.38775 Alpha virt. eigenvalues -- 1.38839 1.39793 1.40537 1.40895 1.41748 Alpha virt. eigenvalues -- 1.42031 1.42867 1.43862 1.44874 1.45423 Alpha virt. eigenvalues -- 1.46528 1.47115 1.48020 1.49277 1.50001 Alpha virt. eigenvalues -- 1.50776 1.50865 1.52285 1.52735 1.54186 Alpha virt. eigenvalues -- 1.54957 1.55094 1.55423 1.56047 1.56842 Alpha virt. eigenvalues -- 1.57015 1.57963 1.58415 1.59714 1.60678 Alpha virt. eigenvalues -- 1.60914 1.61495 1.62723 1.63060 1.63607 Alpha virt. eigenvalues -- 1.64273 1.66237 1.66428 1.67039 1.67536 Alpha virt. eigenvalues -- 1.68169 1.69193 1.70783 1.71366 1.71724 Alpha virt. eigenvalues -- 1.72977 1.74313 1.74587 1.74820 1.75885 Alpha virt. eigenvalues -- 1.76350 1.76590 1.78439 1.79204 1.79668 Alpha virt. eigenvalues -- 1.81246 1.82274 1.83387 1.83850 1.84777 Alpha virt. eigenvalues -- 1.85101 1.86608 1.87489 1.88174 1.88831 Alpha virt. eigenvalues -- 1.89494 1.90186 1.92018 1.92644 1.94108 Alpha virt. eigenvalues -- 1.95033 1.96913 1.97652 1.97983 1.99479 Alpha virt. eigenvalues -- 2.00358 2.01371 2.02325 2.05005 2.06830 Alpha virt. eigenvalues -- 2.07494 2.08208 2.09301 2.09520 2.10371 Alpha virt. eigenvalues -- 2.11795 2.12366 2.12777 2.13597 2.14714 Alpha virt. eigenvalues -- 2.14950 2.16711 2.17749 2.18540 2.18614 Alpha virt. eigenvalues -- 2.20917 2.21590 2.23338 2.23855 2.25969 Alpha virt. eigenvalues -- 2.27603 2.28767 2.29822 2.30205 2.32426 Alpha virt. eigenvalues -- 2.32917 2.35251 2.36042 2.38126 2.38625 Alpha virt. eigenvalues -- 2.40219 2.42021 2.42819 2.44382 2.46010 Alpha virt. eigenvalues -- 2.46628 2.47405 2.49980 2.51117 2.52823 Alpha virt. eigenvalues -- 2.55131 2.55680 2.58027 2.58350 2.60858 Alpha virt. eigenvalues -- 2.61833 2.63466 2.64184 2.66511 2.68254 Alpha virt. eigenvalues -- 2.68874 2.70998 2.72710 2.73664 2.76654 Alpha virt. eigenvalues -- 2.77836 2.81211 2.82540 2.84062 2.84570 Alpha virt. eigenvalues -- 2.85730 2.87020 2.87816 2.90244 2.92266 Alpha virt. eigenvalues -- 2.93146 2.95752 2.98963 2.99979 3.01003 Alpha virt. eigenvalues -- 3.03673 3.04329 3.08241 3.08481 3.11348 Alpha virt. eigenvalues -- 3.12690 3.15616 3.16483 3.19806 3.20400 Alpha virt. eigenvalues -- 3.21344 3.22603 3.26191 3.26957 3.28300 Alpha virt. eigenvalues -- 3.29573 3.30013 3.31292 3.33410 3.34688 Alpha virt. eigenvalues -- 3.35624 3.36540 3.38255 3.39174 3.40593 Alpha virt. eigenvalues -- 3.42160 3.44054 3.45465 3.46588 3.47088 Alpha virt. eigenvalues -- 3.48928 3.49615 3.50797 3.52878 3.53444 Alpha virt. eigenvalues -- 3.55193 3.56652 3.57475 3.58694 3.60703 Alpha virt. eigenvalues -- 3.62117 3.62368 3.63081 3.64805 3.66767 Alpha virt. eigenvalues -- 3.67610 3.67655 3.69553 3.72116 3.73107 Alpha virt. eigenvalues -- 3.74550 3.75706 3.77674 3.78168 3.80145 Alpha virt. eigenvalues -- 3.80198 3.82527 3.83514 3.84665 3.85898 Alpha virt. eigenvalues -- 3.88055 3.89559 3.90103 3.91238 3.92278 Alpha virt. eigenvalues -- 3.93487 3.95972 3.96167 3.98547 3.99824 Alpha virt. eigenvalues -- 4.01475 4.03282 4.03699 4.04508 4.07038 Alpha virt. eigenvalues -- 4.07623 4.08456 4.10131 4.11660 4.11899 Alpha virt. eigenvalues -- 4.14146 4.14654 4.16769 4.18058 4.19512 Alpha virt. eigenvalues -- 4.20789 4.21683 4.22986 4.24349 4.26484 Alpha virt. eigenvalues -- 4.28373 4.31048 4.31716 4.33658 4.34670 Alpha virt. eigenvalues -- 4.35210 4.36224 4.37573 4.40030 4.40581 Alpha virt. eigenvalues -- 4.42911 4.43322 4.44867 4.46002 4.46486 Alpha virt. eigenvalues -- 4.49018 4.49225 4.50452 4.52534 4.53771 Alpha virt. eigenvalues -- 4.55398 4.56461 4.57753 4.60075 4.61246 Alpha virt. eigenvalues -- 4.63065 4.63286 4.65448 4.66864 4.68405 Alpha virt. eigenvalues -- 4.68644 4.70621 4.71614 4.72657 4.73451 Alpha virt. eigenvalues -- 4.77463 4.82167 4.83070 4.84383 4.85546 Alpha virt. eigenvalues -- 4.88276 4.88955 4.92003 4.93709 4.95001 Alpha virt. eigenvalues -- 4.96628 4.97935 4.98640 5.01393 5.02214 Alpha virt. eigenvalues -- 5.03021 5.04776 5.05144 5.09698 5.12046 Alpha virt. eigenvalues -- 5.12313 5.14040 5.15088 5.16043 5.17330 Alpha virt. eigenvalues -- 5.19388 5.21701 5.22462 5.23998 5.25223 Alpha virt. eigenvalues -- 5.26555 5.27685 5.28264 5.32558 5.33381 Alpha virt. eigenvalues -- 5.33927 5.37435 5.39441 5.40326 5.43151 Alpha virt. eigenvalues -- 5.43859 5.46208 5.48433 5.51005 5.54007 Alpha virt. eigenvalues -- 5.55824 5.58268 5.61997 5.64573 5.67826 Alpha virt. eigenvalues -- 5.68739 5.75794 5.81587 5.85509 5.87340 Alpha virt. eigenvalues -- 5.90548 5.91454 5.92944 5.95204 5.96312 Alpha virt. eigenvalues -- 5.97765 5.99890 6.07245 6.09824 6.19008 Alpha virt. eigenvalues -- 6.20637 6.29938 6.30728 6.33268 6.37191 Alpha virt. eigenvalues -- 6.38427 6.43408 6.47432 6.50278 6.51474 Alpha virt. eigenvalues -- 6.53511 6.56098 6.58426 6.59385 6.64226 Alpha virt. eigenvalues -- 6.64425 6.65904 6.67986 6.70777 6.73812 Alpha virt. eigenvalues -- 6.75820 6.80075 6.81618 6.85113 6.87308 Alpha virt. eigenvalues -- 6.89379 6.92992 6.95800 6.96170 7.00281 Alpha virt. eigenvalues -- 7.02589 7.03203 7.07493 7.07849 7.08234 Alpha virt. eigenvalues -- 7.10165 7.13541 7.14857 7.22455 7.24493 Alpha virt. eigenvalues -- 7.25985 7.30420 7.32089 7.42433 7.46304 Alpha virt. eigenvalues -- 7.48850 7.56783 7.66788 7.72283 7.78087 Alpha virt. eigenvalues -- 7.83489 7.85303 8.12943 8.30897 8.35482 Alpha virt. eigenvalues -- 8.45704 14.56027 15.29771 15.92988 16.07536 Alpha virt. eigenvalues -- 16.91110 17.11230 17.68289 18.17624 20.02973 Beta occ. eigenvalues -- -19.33072 -19.31193 -19.30609 -19.29138 -10.35155 Beta occ. eigenvalues -- -10.34896 -10.30325 -10.29049 -10.28566 -1.23750 Beta occ. eigenvalues -- -1.22592 -1.05056 -1.01092 -0.89331 -0.84461 Beta occ. eigenvalues -- -0.80684 -0.70486 -0.67036 -0.63848 -0.61924 Beta occ. eigenvalues -- -0.58550 -0.56500 -0.55322 -0.54319 -0.52270 Beta occ. eigenvalues -- -0.50306 -0.49248 -0.48614 -0.47612 -0.46656 Beta occ. eigenvalues -- -0.45333 -0.43777 -0.40996 -0.38055 -0.37377 Beta occ. eigenvalues -- -0.35285 Beta virt. eigenvalues -- -0.00725 0.02881 0.03559 0.03798 0.04413 Beta virt. eigenvalues -- 0.05306 0.05985 0.06243 0.06348 0.06629 Beta virt. eigenvalues -- 0.08113 0.08643 0.09474 0.10219 0.10773 Beta virt. eigenvalues -- 0.11002 0.11547 0.11830 0.11923 0.12556 Beta virt. eigenvalues -- 0.12849 0.13397 0.13763 0.13974 0.14503 Beta virt. eigenvalues -- 0.14953 0.15513 0.15626 0.15912 0.16743 Beta virt. eigenvalues -- 0.18130 0.18574 0.19422 0.19868 0.20538 Beta virt. eigenvalues -- 0.21042 0.21496 0.21885 0.22048 0.22537 Beta virt. eigenvalues -- 0.23459 0.23636 0.24128 0.24867 0.25846 Beta virt. eigenvalues -- 0.26284 0.26471 0.26760 0.27364 0.27525 Beta virt. eigenvalues -- 0.28060 0.28561 0.28942 0.29549 0.30092 Beta virt. eigenvalues -- 0.30592 0.31219 0.31753 0.32099 0.32591 Beta virt. eigenvalues -- 0.33108 0.33604 0.33759 0.34271 0.35237 Beta virt. eigenvalues -- 0.35930 0.36535 0.37056 0.37788 0.38107 Beta virt. eigenvalues -- 0.38610 0.39289 0.39586 0.39965 0.40233 Beta virt. eigenvalues -- 0.40559 0.41044 0.41845 0.42282 0.42398 Beta virt. eigenvalues -- 0.43014 0.43330 0.43534 0.43838 0.44271 Beta virt. eigenvalues -- 0.44754 0.45250 0.45642 0.46601 0.47336 Beta virt. eigenvalues -- 0.47644 0.47968 0.48504 0.49050 0.49434 Beta virt. eigenvalues -- 0.50136 0.50853 0.51121 0.51582 0.52164 Beta virt. eigenvalues -- 0.52704 0.53213 0.53855 0.54153 0.54434 Beta virt. eigenvalues -- 0.54820 0.55470 0.56034 0.56339 0.56507 Beta virt. eigenvalues -- 0.57694 0.58798 0.59674 0.59862 0.60522 Beta virt. eigenvalues -- 0.61094 0.62192 0.62370 0.64033 0.64539 Beta virt. eigenvalues -- 0.65045 0.65319 0.66941 0.67203 0.67728 Beta virt. eigenvalues -- 0.68890 0.69712 0.70460 0.71527 0.71985 Beta virt. eigenvalues -- 0.73129 0.73633 0.73902 0.75015 0.75081 Beta virt. eigenvalues -- 0.76266 0.76748 0.77722 0.78581 0.78954 Beta virt. eigenvalues -- 0.79854 0.80701 0.81166 0.81540 0.82724 Beta virt. eigenvalues -- 0.83111 0.83833 0.84671 0.85305 0.85823 Beta virt. eigenvalues -- 0.86297 0.87662 0.88173 0.88655 0.90011 Beta virt. eigenvalues -- 0.90089 0.90469 0.90870 0.91681 0.91998 Beta virt. eigenvalues -- 0.92647 0.92828 0.93796 0.94204 0.94434 Beta virt. eigenvalues -- 0.95755 0.96062 0.96738 0.97085 0.97876 Beta virt. eigenvalues -- 0.98432 0.99527 1.00254 1.00503 1.01497 Beta virt. eigenvalues -- 1.02030 1.02248 1.02522 1.03607 1.04505 Beta virt. eigenvalues -- 1.05146 1.05932 1.06834 1.07017 1.07330 Beta virt. eigenvalues -- 1.08422 1.09026 1.10154 1.10243 1.11199 Beta virt. eigenvalues -- 1.11452 1.12506 1.12695 1.13590 1.14622 Beta virt. eigenvalues -- 1.15440 1.15845 1.16489 1.17293 1.17785 Beta virt. eigenvalues -- 1.17910 1.18758 1.19615 1.20518 1.20653 Beta virt. eigenvalues -- 1.21794 1.23074 1.23954 1.24259 1.24513 Beta virt. eigenvalues -- 1.25447 1.26253 1.26686 1.27500 1.28564 Beta virt. eigenvalues -- 1.29626 1.30332 1.31112 1.31491 1.32682 Beta virt. eigenvalues -- 1.32996 1.34049 1.34812 1.36360 1.37755 Beta virt. eigenvalues -- 1.38849 1.39056 1.39922 1.40682 1.40989 Beta virt. eigenvalues -- 1.41858 1.42161 1.43060 1.43993 1.45116 Beta virt. eigenvalues -- 1.45525 1.46683 1.47267 1.48169 1.49446 Beta virt. eigenvalues -- 1.50097 1.50862 1.50971 1.52397 1.52977 Beta virt. eigenvalues -- 1.54289 1.55040 1.55181 1.55564 1.56190 Beta virt. eigenvalues -- 1.57031 1.57103 1.58133 1.58553 1.59847 Beta virt. eigenvalues -- 1.60925 1.61103 1.61658 1.62859 1.63168 Beta virt. eigenvalues -- 1.63887 1.64442 1.66319 1.66493 1.67154 Beta virt. eigenvalues -- 1.67651 1.68237 1.69442 1.70878 1.71561 Beta virt. eigenvalues -- 1.72080 1.73081 1.74377 1.74789 1.74996 Beta virt. eigenvalues -- 1.76010 1.76501 1.76723 1.78746 1.79290 Beta virt. eigenvalues -- 1.79835 1.81387 1.82404 1.83480 1.83888 Beta virt. eigenvalues -- 1.85099 1.85354 1.86775 1.87673 1.88230 Beta virt. eigenvalues -- 1.88994 1.89666 1.90257 1.92184 1.92808 Beta virt. eigenvalues -- 1.94168 1.95190 1.97079 1.97794 1.98403 Beta virt. eigenvalues -- 1.99665 2.00625 2.01608 2.02495 2.05141 Beta virt. eigenvalues -- 2.06933 2.07586 2.08331 2.09342 2.09655 Beta virt. eigenvalues -- 2.10537 2.12082 2.12617 2.12875 2.13796 Beta virt. eigenvalues -- 2.14894 2.15162 2.16785 2.17928 2.18716 Beta virt. eigenvalues -- 2.18848 2.21159 2.21718 2.23498 2.24012 Beta virt. eigenvalues -- 2.26128 2.27873 2.29303 2.30040 2.30363 Beta virt. eigenvalues -- 2.32552 2.33065 2.35539 2.36270 2.38305 Beta virt. eigenvalues -- 2.38888 2.40433 2.42250 2.43064 2.44606 Beta virt. eigenvalues -- 2.46256 2.46940 2.47576 2.50099 2.51262 Beta virt. eigenvalues -- 2.53090 2.55259 2.55910 2.58160 2.58489 Beta virt. eigenvalues -- 2.61099 2.62037 2.63583 2.64302 2.66686 Beta virt. eigenvalues -- 2.68612 2.69121 2.71154 2.72879 2.73785 Beta virt. eigenvalues -- 2.76888 2.78118 2.81408 2.82715 2.84249 Beta virt. eigenvalues -- 2.84917 2.85898 2.87494 2.88203 2.90523 Beta virt. eigenvalues -- 2.92561 2.93303 2.95951 2.99356 3.00193 Beta virt. eigenvalues -- 3.01227 3.04050 3.04431 3.08427 3.08695 Beta virt. eigenvalues -- 3.11692 3.12970 3.15951 3.16940 3.20340 Beta virt. eigenvalues -- 3.20679 3.21651 3.22985 3.26607 3.27209 Beta virt. eigenvalues -- 3.28545 3.30270 3.30374 3.31833 3.33973 Beta virt. eigenvalues -- 3.34935 3.36086 3.36956 3.38660 3.39714 Beta virt. eigenvalues -- 3.41554 3.42418 3.44219 3.45637 3.46879 Beta virt. eigenvalues -- 3.47664 3.49519 3.49897 3.51131 3.53137 Beta virt. eigenvalues -- 3.54033 3.55684 3.57013 3.57978 3.58914 Beta virt. eigenvalues -- 3.61303 3.62363 3.62826 3.63480 3.65798 Beta virt. eigenvalues -- 3.66906 3.67904 3.68332 3.69869 3.72512 Beta virt. eigenvalues -- 3.73634 3.74676 3.76296 3.78054 3.78547 Beta virt. eigenvalues -- 3.80537 3.80943 3.83052 3.84165 3.85218 Beta virt. eigenvalues -- 3.86495 3.88539 3.90188 3.90518 3.91570 Beta virt. eigenvalues -- 3.92803 3.93878 3.96130 3.96629 3.98931 Beta virt. eigenvalues -- 4.00286 4.01816 4.03429 4.03943 4.04683 Beta virt. eigenvalues -- 4.07341 4.08129 4.09181 4.10826 4.12149 Beta virt. eigenvalues -- 4.12195 4.14871 4.15310 4.17013 4.18436 Beta virt. eigenvalues -- 4.19792 4.21084 4.21894 4.23147 4.24780 Beta virt. eigenvalues -- 4.26749 4.28626 4.31425 4.32120 4.33912 Beta virt. eigenvalues -- 4.35081 4.35539 4.36597 4.37919 4.40252 Beta virt. eigenvalues -- 4.40934 4.43284 4.43780 4.45051 4.46208 Beta virt. eigenvalues -- 4.46724 4.49273 4.49644 4.50887 4.52886 Beta virt. eigenvalues -- 4.54028 4.55673 4.56613 4.57981 4.60205 Beta virt. eigenvalues -- 4.61497 4.63219 4.63641 4.65692 4.67330 Beta virt. eigenvalues -- 4.68630 4.68862 4.70850 4.71810 4.72815 Beta virt. eigenvalues -- 4.73723 4.77639 4.82381 4.83385 4.84657 Beta virt. eigenvalues -- 4.85809 4.88456 4.89217 4.92254 4.93885 Beta virt. eigenvalues -- 4.95227 4.96825 4.98096 4.98842 5.01497 Beta virt. eigenvalues -- 5.02320 5.03307 5.04951 5.05392 5.09859 Beta virt. eigenvalues -- 5.12264 5.12442 5.14243 5.15301 5.16304 Beta virt. eigenvalues -- 5.17537 5.19599 5.22083 5.22634 5.24207 Beta virt. eigenvalues -- 5.25595 5.26742 5.27837 5.28443 5.32704 Beta virt. eigenvalues -- 5.33779 5.34191 5.37681 5.39595 5.40535 Beta virt. eigenvalues -- 5.43304 5.44083 5.46389 5.48910 5.51251 Beta virt. eigenvalues -- 5.54143 5.56034 5.58446 5.62461 5.64741 Beta virt. eigenvalues -- 5.68037 5.68861 5.76007 5.81849 5.85602 Beta virt. eigenvalues -- 5.87542 5.90687 5.91607 5.93107 5.95341 Beta virt. eigenvalues -- 5.96370 5.98036 6.00238 6.07388 6.10068 Beta virt. eigenvalues -- 6.19440 6.20835 6.30169 6.31135 6.33378 Beta virt. eigenvalues -- 6.37544 6.38689 6.43493 6.47545 6.50470 Beta virt. eigenvalues -- 6.52080 6.53555 6.56285 6.58792 6.59573 Beta virt. eigenvalues -- 6.64393 6.64712 6.66131 6.68090 6.71267 Beta virt. eigenvalues -- 6.74057 6.76072 6.80159 6.81854 6.85673 Beta virt. eigenvalues -- 6.87715 6.89887 6.93521 6.96303 6.96785 Beta virt. eigenvalues -- 7.00500 7.02764 7.04226 7.07865 7.08325 Beta virt. eigenvalues -- 7.08585 7.10361 7.13732 7.15433 7.22898 Beta virt. eigenvalues -- 7.24642 7.26824 7.30803 7.32295 7.42497 Beta virt. eigenvalues -- 7.46795 7.48939 7.57340 7.66939 7.72722 Beta virt. eigenvalues -- 7.78384 7.83604 7.85628 8.13541 8.31131 Beta virt. eigenvalues -- 8.36252 8.45734 14.56560 15.29858 15.93562 Beta virt. eigenvalues -- 16.07761 16.91946 17.11414 17.68424 18.17676 Beta virt. eigenvalues -- 20.03257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.010034 0.346897 0.348401 0.477595 -0.273952 0.004125 2 H 0.346897 0.356392 -0.016230 -0.006640 0.030247 0.000392 3 H 0.348401 -0.016230 0.442667 -0.023069 -0.005863 -0.013496 4 H 0.477595 -0.006640 -0.023069 0.429342 -0.112132 0.000943 5 C -0.273952 0.030247 -0.005863 -0.112132 7.028905 0.005001 6 H 0.004125 0.000392 -0.013496 0.000943 0.005001 0.525629 7 C -0.014276 -0.000183 -0.023417 -0.009186 -0.303726 0.027512 8 H -0.020497 0.003965 -0.007047 -0.001441 -0.169672 0.005524 9 C -0.074044 -0.005111 0.007465 -0.005017 0.024233 -0.031185 10 H -0.032729 -0.001425 -0.013634 -0.000760 0.037817 0.014658 11 C 0.010383 0.000963 0.003992 0.000113 -0.010693 0.001122 12 H -0.001684 -0.000454 0.000013 0.000049 0.011698 -0.000833 13 H 0.001551 0.000225 0.000431 0.000056 -0.001561 -0.000524 14 H 0.004353 0.000476 0.000997 0.000048 0.008126 -0.000126 15 O 0.106287 -0.013867 0.033304 0.004993 -0.665650 0.019059 16 O -0.020436 0.003023 0.004659 -0.004616 -0.056869 -0.045513 17 H -0.002974 0.000749 -0.000980 -0.000097 0.009005 0.003384 18 H 0.018770 -0.000990 -0.007289 0.007428 -0.201540 0.001285 19 O 0.015822 0.001309 0.001722 -0.000882 0.002614 0.034236 20 O -0.002432 -0.000914 -0.001806 0.005846 -0.018320 0.122292 7 8 9 10 11 12 1 C -0.014276 -0.020497 -0.074044 -0.032729 0.010383 -0.001684 2 H -0.000183 0.003965 -0.005111 -0.001425 0.000963 -0.000454 3 H -0.023417 -0.007047 0.007465 -0.013634 0.003992 0.000013 4 H -0.009186 -0.001441 -0.005017 -0.000760 0.000113 0.000049 5 C -0.303726 -0.169672 0.024233 0.037817 -0.010693 0.011698 6 H 0.027512 0.005524 -0.031185 0.014658 0.001122 -0.000833 7 C 5.771573 0.460772 -0.008522 -0.037298 0.066182 -0.031074 8 H 0.460772 0.638890 -0.022016 0.034590 -0.075856 -0.041968 9 C -0.008522 -0.022016 5.581828 0.425706 -0.410672 -0.017964 10 H -0.037298 0.034590 0.425706 0.637221 -0.185393 -0.005104 11 C 0.066182 -0.075856 -0.410672 -0.185393 6.395919 0.407864 12 H -0.031074 -0.041968 -0.017964 -0.005104 0.407864 0.416891 13 H 0.013211 -0.005351 -0.095388 -0.046052 0.482299 -0.019035 14 H -0.004024 -0.002769 0.003699 -0.001404 0.377935 0.000518 15 O 0.116119 0.032679 0.002741 -0.000654 -0.003546 -0.000390 16 O -0.043952 0.002078 0.009046 0.000627 0.004258 0.000286 17 H -0.003479 -0.001453 0.007254 -0.000982 0.001811 0.000723 18 H 0.396758 -0.068153 -0.019284 -0.030214 0.046983 0.005592 19 O 0.089478 0.002006 -0.212280 -0.090513 0.107210 0.018083 20 O -0.021466 -0.005391 0.001695 -0.038594 -0.007392 -0.002637 13 14 15 16 17 18 1 C 0.001551 0.004353 0.106287 -0.020436 -0.002974 0.018770 2 H 0.000225 0.000476 -0.013867 0.003023 0.000749 -0.000990 3 H 0.000431 0.000997 0.033304 0.004659 -0.000980 -0.007289 4 H 0.000056 0.000048 0.004993 -0.004616 -0.000097 0.007428 5 C -0.001561 0.008126 -0.665650 -0.056869 0.009005 -0.201540 6 H -0.000524 -0.000126 0.019059 -0.045513 0.003384 0.001285 7 C 0.013211 -0.004024 0.116119 -0.043952 -0.003479 0.396758 8 H -0.005351 -0.002769 0.032679 0.002078 -0.001453 -0.068153 9 C -0.095388 0.003699 0.002741 0.009046 0.007254 -0.019284 10 H -0.046052 -0.001404 -0.000654 0.000627 -0.000982 -0.030214 11 C 0.482299 0.377935 -0.003546 0.004258 0.001811 0.046983 12 H -0.019035 0.000518 -0.000390 0.000286 0.000723 0.005592 13 H 0.409669 -0.003021 -0.000166 0.000081 -0.000120 0.007714 14 H -0.003021 0.351630 -0.000482 -0.000253 0.000020 -0.011584 15 O -0.000166 -0.000482 9.352163 -0.340866 0.030301 -0.008456 16 O 0.000081 -0.000253 -0.340866 8.617309 0.192768 0.003568 17 H -0.000120 0.000020 0.030301 0.192768 0.599833 0.002435 18 H 0.007714 -0.011584 -0.008456 0.003568 0.002435 0.506347 19 O 0.029456 -0.008206 0.004656 0.014693 -0.000096 -0.003032 20 O -0.003601 0.001383 0.008868 -0.064773 0.006435 0.001589 19 20 1 C 0.015822 -0.002432 2 H 0.001309 -0.000914 3 H 0.001722 -0.001806 4 H -0.000882 0.005846 5 C 0.002614 -0.018320 6 H 0.034236 0.122292 7 C 0.089478 -0.021466 8 H 0.002006 -0.005391 9 C -0.212280 0.001695 10 H -0.090513 -0.038594 11 C 0.107210 -0.007392 12 H 0.018083 -0.002637 13 H 0.029456 -0.003601 14 H -0.008206 0.001383 15 O 0.004656 0.008868 16 O 0.014693 -0.064773 17 H -0.000096 0.006435 18 H -0.003032 0.001589 19 O 8.769734 -0.246867 20 O -0.246867 8.718514 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.022812 0.004119 -0.010231 0.020451 -0.134803 0.001141 2 H 0.004119 0.000389 -0.001852 0.002507 -0.008921 -0.000181 3 H -0.010231 -0.001852 0.058913 -0.010896 0.007565 -0.000338 4 H 0.020451 0.002507 -0.010896 0.013806 -0.015142 0.000051 5 C -0.134803 -0.008921 0.007565 -0.015142 1.039544 0.001738 6 H 0.001141 -0.000181 -0.000338 0.000051 0.001738 -0.002492 7 C 0.046238 0.007490 -0.014472 0.009804 -0.125328 0.004392 8 H 0.005659 0.000312 -0.001294 0.000570 -0.015695 0.000630 9 C -0.009807 -0.000726 0.002852 -0.001176 0.028897 -0.001448 10 H 0.000697 0.000011 -0.000644 0.000306 -0.004482 -0.000673 11 C -0.001208 -0.000388 0.001006 -0.000214 0.005108 -0.000132 12 H -0.000183 -0.000014 0.000014 0.000005 0.000981 -0.000056 13 H 0.000197 -0.000004 0.000126 -0.000023 -0.000653 0.000013 14 H -0.000078 0.000011 0.000054 -0.000037 -0.001355 -0.000014 15 O 0.009662 0.000258 0.000007 -0.001614 0.027567 0.000942 16 O -0.008215 -0.000794 0.004581 -0.002477 0.000690 -0.002617 17 H 0.000614 -0.000072 0.000189 -0.000100 -0.002606 -0.000423 18 H 0.007194 -0.000586 -0.000682 -0.000463 -0.024157 0.000273 19 O 0.000198 0.000102 -0.000412 0.000104 0.000088 0.000087 20 O 0.001326 -0.000189 0.002829 -0.000593 -0.007089 0.001121 7 8 9 10 11 12 1 C 0.046238 0.005659 -0.009807 0.000697 -0.001208 -0.000183 2 H 0.007490 0.000312 -0.000726 0.000011 -0.000388 -0.000014 3 H -0.014472 -0.001294 0.002852 -0.000644 0.001006 0.000014 4 H 0.009804 0.000570 -0.001176 0.000306 -0.000214 0.000005 5 C -0.125328 -0.015695 0.028897 -0.004482 0.005108 0.000981 6 H 0.004392 0.000630 -0.001448 -0.000673 -0.000132 -0.000056 7 C 0.034203 0.022829 -0.027129 0.002315 -0.008991 -0.003094 8 H 0.022829 0.005001 -0.007303 0.001061 -0.006202 -0.000456 9 C -0.027129 -0.007303 0.051547 0.004789 0.001716 -0.000407 10 H 0.002315 0.001061 0.004789 -0.016464 0.004092 -0.002538 11 C -0.008991 -0.006202 0.001716 0.004092 0.010686 0.006024 12 H -0.003094 -0.000456 -0.000407 -0.002538 0.006024 -0.001675 13 H 0.002600 0.000363 -0.002036 0.003168 -0.006477 0.000054 14 H 0.001751 0.000672 0.000303 -0.000921 -0.000427 0.000443 15 O 0.014455 0.009928 -0.008735 -0.001139 -0.001997 -0.000415 16 O -0.041498 -0.011482 0.007816 0.000418 0.002602 0.000355 17 H 0.001689 -0.000524 -0.000411 0.000180 0.000050 0.000038 18 H 0.033062 0.002352 -0.008666 0.003790 -0.002865 0.000452 19 O 0.003568 0.001989 -0.004678 -0.000497 0.000710 -0.000729 20 O -0.005551 -0.002370 0.002242 0.000636 0.000545 0.000366 13 14 15 16 17 18 1 C 0.000197 -0.000078 0.009662 -0.008215 0.000614 0.007194 2 H -0.000004 0.000011 0.000258 -0.000794 -0.000072 -0.000586 3 H 0.000126 0.000054 0.000007 0.004581 0.000189 -0.000682 4 H -0.000023 -0.000037 -0.001614 -0.002477 -0.000100 -0.000463 5 C -0.000653 -0.001355 0.027567 0.000690 -0.002606 -0.024157 6 H 0.000013 -0.000014 0.000942 -0.002617 -0.000423 0.000273 7 C 0.002600 0.001751 0.014455 -0.041498 0.001689 0.033062 8 H 0.000363 0.000672 0.009928 -0.011482 -0.000524 0.002352 9 C -0.002036 0.000303 -0.008735 0.007816 -0.000411 -0.008666 10 H 0.003168 -0.000921 -0.001139 0.000418 0.000180 0.003790 11 C -0.006477 -0.000427 -0.001997 0.002602 0.000050 -0.002865 12 H 0.000054 0.000443 -0.000415 0.000355 0.000038 0.000452 13 H 0.002375 -0.000311 -0.000053 0.000042 -0.000015 -0.000209 14 H -0.000311 -0.001303 0.000116 0.000061 -0.000016 0.000028 15 O -0.000053 0.000116 0.097651 -0.164446 -0.009012 0.001886 16 O 0.000042 0.000061 -0.164446 0.425312 0.021332 -0.000140 17 H -0.000015 -0.000016 -0.009012 0.021332 -0.023826 0.000033 18 H -0.000209 0.000028 0.001886 -0.000140 0.000033 0.016578 19 O 0.000803 -0.000100 0.002640 -0.002927 -0.000050 0.000478 20 O -0.000496 0.000046 -0.006126 0.006841 -0.000089 -0.000117 19 20 1 C 0.000198 0.001326 2 H 0.000102 -0.000189 3 H -0.000412 0.002829 4 H 0.000104 -0.000593 5 C 0.000088 -0.007089 6 H 0.000087 0.001121 7 C 0.003568 -0.005551 8 H 0.001989 -0.002370 9 C -0.004678 0.002242 10 H -0.000497 0.000636 11 C 0.000710 0.000545 12 H -0.000729 0.000366 13 H 0.000803 -0.000496 14 H -0.000100 0.000046 15 O 0.002640 -0.006126 16 O -0.002927 0.006841 17 H -0.000050 -0.000089 18 H 0.000478 -0.000117 19 O 0.004838 -0.001686 20 O -0.001686 0.010875 Mulliken charges and spin densities: 1 2 1 C -0.901191 -0.044217 2 H 0.301175 0.001473 3 H 0.269181 0.037314 4 H 0.237425 0.014869 5 C 0.662331 0.771946 6 H 0.326514 0.002014 7 C -0.441000 -0.041668 8 H 0.241110 0.006036 9 C 0.837816 0.027639 10 H 0.334137 -0.005895 11 C -1.213483 0.003636 12 H 0.259425 -0.000834 13 H 0.230124 -0.000538 14 H 0.282683 -0.001079 15 O -0.677093 -0.028426 16 O -0.275119 0.235454 17 H 0.155465 -0.013017 18 H 0.352073 0.028242 19 O -0.529142 0.004527 20 O -0.452429 0.002523 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.093411 0.009439 5 C 0.662331 0.771946 7 C 0.152183 -0.007390 9 C 1.171952 0.021744 11 C -0.441250 0.001185 15 O -0.677093 -0.028426 16 O -0.119654 0.222437 19 O -0.529142 0.004527 20 O -0.125915 0.004537 APT charges: 1 1 C -0.006832 2 H 0.005318 3 H 0.011989 4 H 0.012736 5 C 0.222616 6 H 0.311705 7 C -0.080355 8 H -0.012516 9 C 0.461793 10 H -0.042675 11 C 0.019548 12 H 0.000413 13 H -0.002339 14 H -0.000661 15 O 0.190570 16 O -0.651117 17 H 0.242883 18 H -0.002875 19 O -0.328052 20 O -0.352149 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.023211 5 C 0.222616 7 C -0.095747 9 C 0.419118 11 C 0.016961 15 O 0.190570 16 O -0.408233 19 O -0.328052 20 O -0.040444 Electronic spatial extent (au): = 1297.0788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6014 Y= -2.4762 Z= -1.6135 Tot= 3.0161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.6571 YY= -54.5509 ZZ= -52.7585 XY= -3.1159 XZ= -1.8907 YZ= -5.0702 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6682 YY= 0.4379 ZZ= 2.2303 XY= -3.1159 XZ= -1.8907 YZ= -5.0702 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0784 YYY= 9.1822 ZZZ= -10.1868 XYY= -8.0686 XXY= -2.3903 XXZ= 4.1268 XZZ= -7.2791 YZZ= 7.7309 YYZ= -6.2746 XYZ= 2.4642 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.6967 YYYY= -424.8220 ZZZZ= -268.7281 XXXY= 6.6106 XXXZ= 3.9808 YYYX= -15.0264 YYYZ= -10.4866 ZZZX= 18.5773 ZZZY= -16.4116 XXYY= -231.9585 XXZZ= -195.1816 YYZZ= -115.0240 XXYZ= -6.0374 YYXZ= 4.1465 ZZXY= -11.1727 N-N= 5.116491559415D+02 E-N=-2.190662897718D+03 KE= 4.951146242407D+02 Exact polarizability: 92.431 -6.134 89.396 -2.575 -4.804 78.048 Approx polarizability: 89.943 -5.649 97.572 -1.644 -3.314 86.659 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01417 -15.92720 -5.68322 -5.31274 2 H(1) 0.00325 14.50838 5.17695 4.83947 3 H(1) 0.02411 107.78990 38.46212 35.95484 4 H(1) 0.00632 28.24696 10.07922 9.42217 5 C(13) 0.04242 47.68523 17.01527 15.90608 6 H(1) -0.00026 -1.17783 -0.42028 -0.39288 7 C(13) -0.02203 -24.76264 -8.83593 -8.25993 8 H(1) 0.00066 2.97240 1.06063 0.99149 9 C(13) 0.02940 33.05217 11.79384 11.02502 10 H(1) -0.00064 -2.87550 -1.02605 -0.95916 11 C(13) -0.00109 -1.22155 -0.43588 -0.40747 12 H(1) 0.00004 0.17885 0.06382 0.05966 13 H(1) 0.00013 0.55943 0.19962 0.18661 14 H(1) -0.00003 -0.13304 -0.04747 -0.04438 15 O(17) 0.26624 -161.39060 -57.58818 -53.83411 16 O(17) 0.11251 -68.20468 -24.33713 -22.75063 17 H(1) -0.00445 -19.89164 -7.09783 -6.63514 18 H(1) 0.01489 66.55770 23.74944 22.20126 19 O(17) 0.00077 -0.46847 -0.16716 -0.15627 20 O(17) -0.00036 0.21774 0.07770 0.07263 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.013529 -0.010079 0.023608 2 Atom -0.007400 0.003892 0.003508 3 Atom -0.008746 -0.003595 0.012341 4 Atom 0.002158 -0.004047 0.001889 5 Atom -0.332665 0.345669 -0.013004 6 Atom -0.002201 0.004278 -0.002077 7 Atom 0.007909 0.000915 -0.008824 8 Atom 0.003938 -0.005029 0.001091 9 Atom 0.028640 -0.020368 -0.008272 10 Atom 0.004670 -0.005788 0.001118 11 Atom 0.005574 -0.002474 -0.003100 12 Atom 0.002643 -0.001689 -0.000954 13 Atom 0.002739 -0.001318 -0.001422 14 Atom 0.003441 -0.001270 -0.002171 15 Atom 0.028123 -0.307690 0.279568 16 Atom -0.538864 1.030041 -0.491178 17 Atom -0.033821 -0.001927 0.035749 18 Atom 0.008439 -0.002554 -0.005885 19 Atom 0.006334 -0.006499 0.000165 20 Atom 0.011053 -0.005163 -0.005890 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004122 0.003009 -0.001990 2 Atom -0.001720 0.002779 -0.011256 3 Atom 0.001487 -0.000740 -0.000684 4 Atom 0.005819 -0.011173 -0.005708 5 Atom 0.361792 0.266099 0.629127 6 Atom 0.002842 0.009907 0.003720 7 Atom 0.002099 -0.003146 0.003897 8 Atom 0.002043 -0.011272 -0.001759 9 Atom 0.022503 0.031766 0.014039 10 Atom -0.000246 0.005689 -0.001558 11 Atom -0.001926 -0.002236 0.000959 12 Atom 0.000657 -0.001835 -0.000262 13 Atom 0.000400 0.000225 0.000282 14 Atom -0.000939 -0.000461 0.000359 15 Atom -0.021777 -0.171173 -0.424579 16 Atom -0.053984 0.006875 0.222557 17 Atom 0.004070 -0.018336 -0.023508 18 Atom -0.008903 -0.006379 0.002724 19 Atom 0.014472 0.015663 0.012542 20 Atom 0.024481 0.023621 0.015810 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0166 -2.227 -0.795 -0.743 0.8292 -0.5517 -0.0894 1 C(13) Bbb -0.0073 -0.984 -0.351 -0.328 0.5539 0.8326 -0.0003 Bcc 0.0239 3.211 1.146 1.071 0.0746 -0.0492 0.9960 Baa -0.0085 -4.525 -1.615 -1.510 0.7618 -0.3748 -0.5284 2 H(1) Bbb -0.0069 -3.692 -1.317 -1.231 0.6330 0.6044 0.4838 Bcc 0.0154 8.217 2.932 2.741 -0.1381 0.7030 -0.6977 Baa -0.0092 -4.886 -1.744 -1.630 0.9665 -0.2552 0.0251 3 H(1) Bbb -0.0032 -1.730 -0.617 -0.577 0.2536 0.9658 0.0544 Bcc 0.0124 6.617 2.361 2.207 -0.0382 -0.0462 0.9982 Baa -0.0092 -4.883 -1.742 -1.629 0.7064 -0.0140 0.7077 4 H(1) Bbb -0.0073 -3.889 -1.388 -1.297 -0.2525 0.9291 0.2704 Bcc 0.0164 8.772 3.130 2.926 0.6613 0.3697 -0.6527 Baa -0.4927 -66.112 -23.590 -22.053 0.6385 -0.6189 0.4575 5 C(13) Bbb -0.4821 -64.693 -23.084 -21.579 0.6977 0.2145 -0.6835 Bcc 0.9748 130.805 46.675 43.632 0.3249 0.7556 0.5688 Baa -0.0121 -6.440 -2.298 -2.148 -0.7022 -0.0397 0.7109 6 H(1) Bbb 0.0011 0.578 0.206 0.193 -0.4286 0.8208 -0.3776 Bcc 0.0110 5.862 2.092 1.955 0.5685 0.5698 0.5934 Baa -0.0109 -1.464 -0.522 -0.488 0.1917 -0.3378 0.9215 7 C(13) Bbb 0.0022 0.289 0.103 0.096 -0.1359 0.9207 0.3658 Bcc 0.0088 1.175 0.419 0.392 0.9720 0.1954 -0.1306 Baa -0.0088 -4.720 -1.684 -1.575 0.6621 -0.0090 0.7494 8 H(1) Bbb -0.0054 -2.884 -1.029 -0.962 -0.0979 0.9903 0.0984 Bcc 0.0143 7.604 2.713 2.537 0.7430 0.1385 -0.6548 Baa -0.0298 -3.999 -1.427 -1.334 -0.1408 0.9114 -0.3866 9 C(13) Bbb -0.0263 -3.531 -1.260 -1.178 -0.5591 0.2491 0.7908 Bcc 0.0561 7.529 2.687 2.512 0.8170 0.3275 0.4745 Baa -0.0063 -3.338 -1.191 -1.113 -0.1378 0.9422 0.3054 10 H(1) Bbb -0.0027 -1.432 -0.511 -0.478 -0.5853 -0.3262 0.7423 Bcc 0.0089 4.770 1.702 1.591 0.7990 -0.0765 0.5964 Baa -0.0039 -0.521 -0.186 -0.174 0.1202 -0.4421 0.8889 11 C(13) Bbb -0.0027 -0.365 -0.130 -0.122 0.3066 0.8681 0.3903 Bcc 0.0066 0.886 0.316 0.296 0.9442 -0.2257 -0.2399 Baa -0.0018 -0.954 -0.340 -0.318 -0.1974 0.9718 -0.1288 12 H(1) Bbb -0.0017 -0.919 -0.328 -0.306 0.3553 0.1934 0.9145 Bcc 0.0035 1.873 0.668 0.625 0.9137 0.1348 -0.3835 Baa -0.0017 -0.885 -0.316 -0.295 0.0206 -0.6520 0.7579 13 H(1) Bbb -0.0011 -0.606 -0.216 -0.202 -0.1152 0.7515 0.6496 Bcc 0.0028 1.490 0.532 0.497 0.9931 0.1007 0.0597 Baa -0.0023 -1.227 -0.438 -0.409 0.0261 -0.3074 0.9512 14 H(1) Bbb -0.0014 -0.730 -0.260 -0.244 0.2103 0.9319 0.2954 Bcc 0.0037 1.957 0.698 0.653 0.9773 -0.1923 -0.0890 Baa -0.5478 39.639 14.144 13.222 0.1746 0.8609 0.4779 15 O(17) Bbb 0.0060 -0.432 -0.154 -0.144 0.9469 -0.2798 0.1582 Bcc 0.5418 -39.207 -13.990 -13.078 -0.2699 -0.4249 0.8641 Baa -0.5487 39.705 14.168 13.244 0.8708 0.0977 -0.4819 16 O(17) Bbb -0.5149 37.260 13.295 12.428 0.4906 -0.1074 0.8647 Bcc 1.0637 -76.965 -27.463 -25.673 -0.0327 0.9894 0.1415 Baa -0.0385 -20.518 -7.321 -6.844 0.9648 0.0577 0.2567 17 H(1) Bbb -0.0125 -6.689 -2.387 -2.231 -0.1565 0.9101 0.3837 Bcc 0.0510 27.208 9.708 9.076 -0.2115 -0.4103 0.8871 Baa -0.0086 -4.568 -1.630 -1.524 0.4882 0.3638 0.7933 18 H(1) Bbb -0.0071 -3.767 -1.344 -1.256 0.2501 0.8125 -0.5265 Bcc 0.0156 8.334 2.974 2.780 0.8361 -0.4554 -0.3057 Baa -0.0168 1.212 0.432 0.404 -0.2924 0.8776 -0.3799 19 O(17) Bbb -0.0127 0.917 0.327 0.306 -0.6743 0.0924 0.7326 Bcc 0.0294 -2.129 -0.760 -0.710 0.6781 0.4704 0.5647 Baa -0.0234 1.690 0.603 0.564 0.7012 -0.5598 -0.4415 20 O(17) Bbb -0.0213 1.543 0.551 0.515 -0.0515 -0.6574 0.7518 Bcc 0.0447 -3.234 -1.154 -1.079 0.7111 0.5045 0.4898 --------------------------------------------------------------------------------- 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 --- -328.0898 -133.8056 -47.7920 -0.0009 0.0005 0.0010 Low frequencies --- 9.1860 45.9904 80.8686 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 67.3889697 85.5899567 39.9147580 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 -- -327.9630 -112.7978 80.2239 Red. masses -- 9.8437 5.5527 2.8807 Frc consts -- 0.6238 0.0416 0.0109 IR Inten -- 185.6298 5.5518 9.9126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.02 0.08 -0.13 0.03 -0.09 0.06 0.05 2 1 -0.06 0.04 0.03 0.05 -0.18 -0.16 -0.26 -0.04 0.06 3 1 -0.23 -0.02 0.10 0.20 -0.25 0.08 0.05 0.03 0.03 4 1 -0.05 -0.07 -0.12 0.08 -0.09 0.11 -0.13 0.26 0.07 5 6 0.08 -0.06 0.02 -0.03 0.02 0.07 -0.01 -0.02 0.03 6 1 -0.02 -0.14 0.22 0.02 0.10 -0.11 -0.09 -0.07 0.15 7 6 0.01 0.01 -0.02 -0.06 0.09 -0.03 0.01 -0.14 0.08 8 1 0.04 0.01 -0.02 -0.10 0.19 0.02 0.02 -0.32 -0.01 9 6 0.01 0.02 -0.03 -0.02 0.00 -0.01 0.01 0.01 -0.02 10 1 0.00 0.03 -0.02 -0.01 -0.09 -0.05 0.13 0.03 -0.01 11 6 0.02 0.03 0.00 -0.04 0.04 -0.05 -0.02 0.14 -0.13 12 1 0.04 0.03 -0.01 -0.05 0.12 -0.02 -0.14 0.17 -0.12 13 1 0.02 0.02 0.00 -0.03 0.00 -0.03 -0.01 0.20 -0.18 14 1 0.02 0.03 0.00 -0.04 0.05 -0.14 0.07 0.16 -0.17 15 8 -0.16 0.48 0.01 -0.09 0.03 0.26 0.09 0.01 -0.05 16 8 0.03 -0.55 -0.05 0.22 0.05 -0.33 0.15 0.03 -0.01 17 1 0.32 -0.33 0.07 -0.05 -0.31 -0.48 0.47 -0.02 0.07 18 1 0.10 0.03 -0.08 -0.07 0.10 -0.14 0.01 -0.17 0.28 19 8 -0.02 0.03 -0.02 0.02 -0.01 0.12 -0.13 0.00 -0.04 20 8 0.08 0.03 0.09 -0.10 -0.06 0.01 -0.04 -0.09 0.08 4 5 6 A A A Frequencies -- 100.8153 127.5321 161.9551 Red. masses -- 2.3866 1.3552 3.1425 Frc consts -- 0.0143 0.0130 0.0486 IR Inten -- 4.1718 5.3349 2.9041 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.19 0.08 0.02 0.06 0.02 0.22 0.12 0.04 2 1 0.35 0.41 0.36 -0.39 -0.22 -0.20 0.19 0.09 0.03 3 1 -0.32 0.46 -0.02 0.54 -0.16 0.04 0.44 0.19 -0.08 4 1 0.11 -0.18 -0.04 -0.06 0.56 0.24 0.22 0.19 0.29 5 6 0.02 0.04 0.00 0.01 0.03 0.01 0.01 -0.03 -0.09 6 1 0.01 -0.04 -0.01 0.02 -0.02 -0.01 -0.11 -0.04 0.09 7 6 0.01 0.03 -0.02 0.01 0.02 0.00 -0.02 -0.02 -0.15 8 1 0.00 0.07 0.00 0.01 0.04 0.01 -0.01 0.02 -0.13 9 6 0.03 -0.04 -0.01 0.02 -0.01 0.01 -0.09 -0.02 -0.05 10 1 0.06 -0.13 -0.05 0.04 -0.04 -0.01 -0.21 -0.01 -0.05 11 6 0.01 0.02 -0.08 0.02 0.00 -0.02 0.00 -0.03 0.15 12 1 -0.02 0.13 -0.03 0.01 0.04 0.00 0.17 -0.03 0.16 13 1 0.03 -0.04 -0.06 0.03 -0.03 -0.01 -0.10 -0.05 0.29 14 1 0.01 0.03 -0.19 0.00 0.00 -0.06 0.00 -0.04 0.17 15 8 0.00 -0.02 -0.05 -0.01 -0.01 -0.04 -0.01 0.03 0.03 16 8 -0.08 -0.02 -0.07 -0.09 -0.04 -0.03 0.07 0.02 0.05 17 1 -0.11 -0.01 -0.07 -0.12 0.00 -0.03 0.25 -0.01 0.09 18 1 -0.02 0.03 -0.08 0.00 0.02 -0.02 -0.01 -0.01 -0.19 19 8 0.04 -0.05 0.11 0.04 -0.01 0.05 -0.15 -0.02 -0.08 20 8 -0.05 -0.13 0.04 -0.01 -0.03 0.01 -0.06 -0.05 0.03 7 8 9 A A A Frequencies -- 201.6769 211.4573 243.8197 Red. masses -- 4.5966 1.1493 5.0152 Frc consts -- 0.1102 0.0303 0.1757 IR Inten -- 7.1248 0.6908 38.0092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.01 0.00 -0.02 0.06 0.02 2 1 -0.04 -0.07 -0.11 -0.02 -0.02 -0.01 -0.10 0.02 0.11 3 1 -0.10 -0.18 0.11 -0.04 -0.03 0.02 0.10 0.16 -0.10 4 1 -0.02 -0.05 -0.15 -0.02 -0.01 -0.03 -0.03 0.17 0.11 5 6 0.10 0.11 0.09 0.01 0.01 0.02 -0.04 -0.13 -0.08 6 1 -0.11 -0.08 -0.26 -0.01 0.00 -0.06 -0.05 -0.05 -0.48 7 6 0.07 -0.05 0.04 0.01 -0.03 0.01 -0.01 0.02 -0.01 8 1 0.09 -0.11 0.00 0.01 -0.07 -0.01 -0.01 0.11 0.04 9 6 0.09 -0.03 -0.02 0.01 -0.02 0.00 -0.01 -0.01 0.04 10 1 0.10 0.01 0.00 0.00 -0.01 0.00 0.01 -0.11 0.01 11 6 0.13 -0.01 0.05 0.03 0.03 0.02 -0.05 0.03 -0.07 12 1 0.07 -0.34 -0.10 0.21 0.53 0.26 -0.17 0.03 -0.07 13 1 0.05 0.32 -0.08 0.05 -0.43 0.31 -0.01 0.07 -0.15 14 1 0.30 -0.02 0.41 -0.16 0.05 -0.51 -0.02 0.04 -0.08 15 8 0.05 0.18 0.11 0.01 0.02 0.02 0.01 0.03 -0.03 16 8 -0.13 0.08 0.03 -0.02 0.01 0.01 0.24 -0.09 0.21 17 1 -0.02 0.08 0.06 -0.02 0.01 0.01 -0.47 0.19 0.08 18 1 -0.01 -0.08 0.10 -0.02 -0.05 0.06 0.07 0.06 -0.10 19 8 -0.04 -0.04 -0.07 0.00 -0.02 -0.03 0.10 -0.02 0.14 20 8 -0.20 -0.18 -0.19 -0.02 0.01 -0.05 -0.21 0.07 -0.22 10 11 12 A A A Frequencies -- 291.3959 324.2193 334.9135 Red. masses -- 1.4840 2.5516 2.3859 Frc consts -- 0.0742 0.1580 0.1577 IR Inten -- 60.6754 23.8119 25.0180 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 0.14 -0.03 -0.05 -0.03 0.00 0.00 2 1 0.12 -0.01 -0.06 0.24 0.02 -0.15 -0.03 0.01 0.04 3 1 0.07 -0.06 0.02 0.15 -0.06 -0.03 -0.01 0.05 -0.04 4 1 0.08 -0.09 0.03 0.17 -0.14 0.03 -0.03 0.02 0.03 5 6 0.02 0.01 0.01 0.04 0.03 -0.04 -0.06 -0.04 -0.03 6 1 -0.07 -0.08 -0.07 0.03 0.16 0.02 0.06 -0.01 -0.09 7 6 0.01 0.03 0.03 0.03 -0.15 0.04 -0.04 -0.05 -0.06 8 1 0.03 0.04 0.03 0.17 -0.33 -0.05 -0.04 -0.01 -0.04 9 6 0.00 0.01 0.04 -0.04 -0.08 0.08 -0.02 -0.12 -0.01 10 1 0.01 0.00 0.04 0.00 -0.09 0.07 -0.03 -0.20 -0.04 11 6 -0.07 -0.07 -0.06 -0.09 0.02 -0.04 0.07 0.16 0.04 12 1 -0.12 -0.05 -0.05 -0.27 0.02 -0.05 -0.01 0.16 0.04 13 1 0.04 -0.18 -0.12 -0.04 0.09 -0.16 -0.12 0.45 0.08 14 1 -0.19 -0.09 -0.11 -0.02 0.03 -0.08 0.42 0.22 0.10 15 8 0.03 0.01 -0.03 0.03 0.10 -0.02 -0.06 -0.01 0.04 16 8 -0.05 0.01 0.00 -0.05 0.03 -0.04 -0.06 0.03 0.00 17 1 0.84 -0.13 0.22 -0.52 0.14 -0.14 0.54 -0.13 0.13 18 1 0.01 0.04 0.01 -0.01 -0.20 0.28 -0.07 -0.05 -0.12 19 8 0.02 0.01 0.05 -0.05 -0.08 0.05 0.07 -0.12 0.05 20 8 -0.06 0.05 -0.03 0.00 0.13 0.03 0.06 0.09 -0.05 13 14 15 A A A Frequencies -- 406.4835 438.6808 484.4959 Red. masses -- 2.7083 3.4376 3.0080 Frc consts -- 0.2636 0.3898 0.4160 IR Inten -- 3.6063 10.1250 10.0430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 0.09 -0.07 0.06 -0.01 0.05 -0.09 2 1 -0.17 -0.07 0.06 0.32 0.02 -0.26 -0.05 0.06 0.09 3 1 -0.16 -0.10 0.16 0.16 -0.21 0.15 0.06 0.23 -0.24 4 1 -0.08 0.09 -0.18 0.16 -0.33 0.25 -0.02 0.15 -0.01 5 6 0.14 0.06 0.12 -0.12 0.12 0.09 -0.02 -0.11 -0.15 6 1 -0.04 0.09 0.05 0.02 -0.11 -0.02 -0.03 -0.07 0.06 7 6 0.02 0.08 -0.08 -0.10 0.10 0.15 0.11 0.06 0.10 8 1 -0.09 0.52 0.15 -0.07 0.24 0.22 0.29 0.39 0.26 9 6 -0.04 -0.11 0.01 0.00 -0.05 0.08 0.09 -0.04 0.21 10 1 -0.05 -0.14 0.00 0.05 0.04 0.12 0.16 0.10 0.27 11 6 -0.04 0.00 -0.02 -0.01 0.08 0.04 -0.01 0.00 -0.02 12 1 -0.14 0.03 -0.01 -0.11 0.16 0.08 -0.29 0.09 0.01 13 1 -0.04 0.05 -0.05 -0.07 0.18 0.05 0.13 -0.01 -0.20 14 1 0.04 0.02 -0.07 0.15 0.11 -0.03 -0.01 0.02 -0.16 15 8 0.15 -0.03 -0.01 -0.04 0.02 -0.20 -0.08 0.00 0.10 16 8 0.01 -0.03 0.00 0.07 -0.03 0.02 -0.02 0.04 -0.01 17 1 -0.09 0.02 -0.02 -0.06 0.13 0.01 0.03 -0.07 -0.02 18 1 -0.02 0.15 -0.57 -0.21 0.10 -0.03 0.11 0.12 -0.22 19 8 -0.12 -0.10 -0.04 0.00 -0.06 -0.10 -0.07 -0.04 -0.11 20 8 -0.01 0.10 0.01 0.06 -0.10 -0.06 0.04 -0.04 -0.02 16 17 18 A A A Frequencies -- 538.5341 561.4038 710.9181 Red. masses -- 4.8498 3.7525 1.0591 Frc consts -- 0.8287 0.6968 0.3154 IR Inten -- 14.3695 5.0975 115.0605 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.05 0.03 0.13 -0.18 0.00 0.00 -0.02 2 1 0.09 0.06 -0.19 -0.06 0.06 -0.26 0.01 0.01 -0.02 3 1 0.03 -0.05 0.01 -0.12 -0.06 0.02 0.02 0.03 -0.04 4 1 0.03 -0.07 0.01 0.00 0.18 -0.45 0.00 0.01 0.00 5 6 -0.08 0.14 0.01 0.12 0.27 0.03 -0.01 0.00 0.00 6 1 -0.17 -0.08 0.07 0.01 -0.11 -0.03 0.27 0.95 -0.06 7 6 0.00 0.01 0.04 0.04 0.02 -0.02 -0.01 0.01 0.03 8 1 0.07 -0.01 0.03 0.21 -0.27 -0.16 0.00 0.01 0.03 9 6 0.17 -0.08 -0.04 -0.05 0.00 0.04 0.00 -0.01 -0.01 10 1 0.32 -0.15 -0.06 -0.14 0.00 0.04 0.03 0.00 0.00 11 6 0.30 -0.11 -0.11 -0.12 0.03 0.04 0.01 0.00 -0.01 12 1 0.40 -0.17 -0.13 -0.23 0.06 0.04 0.03 -0.01 -0.01 13 1 0.32 -0.18 -0.08 -0.11 0.09 -0.02 0.00 0.00 0.01 14 1 0.20 -0.13 -0.04 -0.06 0.05 0.00 0.01 0.00 0.00 15 8 -0.18 -0.07 -0.03 -0.10 -0.15 0.08 0.00 -0.01 0.00 16 8 0.08 -0.01 0.04 0.07 -0.10 0.06 0.00 -0.02 0.02 17 1 0.01 -0.01 0.02 0.14 -0.15 0.07 0.10 -0.07 0.04 18 1 -0.22 -0.05 0.04 -0.11 -0.08 0.35 -0.01 0.01 0.01 19 8 -0.15 -0.04 0.03 0.03 -0.03 -0.01 -0.01 -0.01 -0.01 20 8 -0.11 0.19 0.09 0.03 -0.04 -0.04 -0.02 -0.03 0.00 19 20 21 A A A Frequencies -- 802.4822 844.9747 905.1920 Red. masses -- 2.9900 2.5986 1.6253 Frc consts -- 1.1345 1.0931 0.7846 IR Inten -- 0.9478 4.4781 2.1079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.17 -0.02 -0.08 0.13 -0.01 0.03 -0.02 2 1 -0.06 -0.09 0.02 -0.12 -0.12 0.26 0.06 0.05 -0.14 3 1 -0.11 -0.22 0.32 -0.07 -0.02 0.10 0.03 -0.05 0.03 4 1 -0.03 -0.13 0.07 -0.04 -0.01 0.06 0.01 -0.06 0.03 5 6 -0.01 0.07 0.01 0.01 -0.02 -0.05 0.00 0.01 0.02 6 1 0.06 0.20 -0.01 0.02 0.06 0.00 0.03 0.00 -0.02 7 6 0.13 -0.13 -0.22 0.15 0.21 -0.01 0.05 -0.11 0.03 8 1 0.25 0.02 -0.14 0.33 -0.28 -0.25 -0.02 0.21 0.18 9 6 0.05 0.00 0.10 -0.02 0.04 -0.05 0.04 0.08 -0.04 10 1 -0.16 0.12 0.14 -0.03 -0.20 -0.14 0.34 -0.04 -0.07 11 6 0.00 0.00 0.04 -0.03 0.02 -0.01 -0.07 0.10 0.00 12 1 -0.38 0.03 0.03 0.12 -0.06 -0.04 0.33 -0.19 -0.11 13 1 0.25 -0.03 -0.27 -0.07 -0.04 0.07 -0.04 -0.19 0.15 14 1 -0.09 0.01 -0.13 -0.13 -0.01 0.11 -0.51 -0.01 0.34 15 8 -0.14 0.00 -0.07 -0.05 0.01 -0.03 -0.04 0.00 -0.01 16 8 0.03 0.04 0.01 0.01 0.02 0.00 0.00 0.01 0.00 17 1 0.04 0.06 0.02 0.01 0.03 0.00 0.01 0.00 0.00 18 1 0.11 -0.11 -0.33 0.21 0.13 0.56 0.11 -0.03 -0.32 19 8 0.03 0.07 -0.01 -0.07 -0.15 0.01 -0.03 -0.07 0.04 20 8 -0.01 -0.02 0.00 0.03 0.01 -0.03 0.04 0.00 -0.03 22 23 24 A A A Frequencies -- 937.4110 996.2589 1015.1528 Red. masses -- 2.1484 1.5419 1.5108 Frc consts -- 1.1123 0.9017 0.9173 IR Inten -- 8.5408 1.3652 1.2716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.14 -0.02 -0.04 0.03 -0.14 -0.03 2 1 0.01 0.01 0.00 0.29 0.22 -0.14 -0.11 -0.12 0.63 3 1 0.01 0.03 -0.05 0.34 0.16 -0.32 0.02 0.37 -0.40 4 1 0.00 0.02 -0.01 -0.05 -0.24 0.68 -0.04 0.27 0.08 5 6 -0.02 -0.01 0.01 -0.04 0.07 0.03 0.05 0.07 0.03 6 1 0.03 0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 7 6 -0.14 0.03 -0.09 0.08 0.02 -0.04 -0.04 -0.01 -0.01 8 1 -0.26 -0.17 -0.19 0.09 -0.03 -0.06 0.01 0.00 0.00 9 6 0.02 0.11 0.10 0.01 -0.01 -0.03 0.05 -0.03 0.00 10 1 -0.16 0.02 0.06 -0.07 -0.03 -0.04 0.15 -0.01 0.01 11 6 0.11 0.07 0.05 -0.02 0.00 0.02 -0.03 0.04 0.02 12 1 -0.20 -0.14 -0.07 -0.11 0.01 0.02 -0.01 -0.04 -0.01 13 1 0.56 -0.19 -0.37 0.03 0.01 -0.04 0.00 -0.04 0.02 14 1 -0.37 -0.01 0.00 -0.02 0.00 -0.03 -0.17 0.01 0.09 15 8 0.06 0.00 0.02 0.06 -0.01 0.04 -0.03 0.01 -0.03 16 8 -0.01 -0.02 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 17 1 -0.01 -0.02 0.00 -0.01 -0.05 0.00 0.01 0.04 0.01 18 1 -0.17 -0.02 0.13 0.04 0.00 0.01 -0.29 -0.07 -0.03 19 8 -0.07 -0.08 0.04 0.00 0.00 -0.01 0.03 0.01 -0.03 20 8 0.06 -0.02 -0.06 -0.01 0.00 0.01 -0.03 0.01 0.03 25 26 27 A A A Frequencies -- 1039.1940 1079.6411 1116.8566 Red. masses -- 5.2261 2.2226 2.3995 Frc consts -- 3.3252 1.5264 1.7635 IR Inten -- 1.5948 6.0913 4.9941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.03 0.02 -0.02 -0.06 0.02 0.03 -0.03 2 1 0.02 0.04 -0.35 0.02 0.01 0.12 0.01 0.01 -0.09 3 1 -0.05 -0.23 0.28 0.04 0.12 -0.16 -0.01 -0.01 0.01 4 1 0.02 -0.15 -0.12 0.00 0.11 0.01 0.02 0.02 -0.12 5 6 -0.04 -0.07 -0.04 0.05 0.01 0.09 0.00 -0.08 0.05 6 1 -0.05 -0.05 -0.07 0.00 -0.04 -0.04 -0.01 0.03 0.03 7 6 -0.04 0.07 -0.04 0.07 -0.05 0.09 0.06 0.03 0.07 8 1 -0.04 -0.13 -0.13 -0.30 0.12 0.17 -0.45 -0.11 -0.01 9 6 0.09 0.01 0.00 -0.15 0.11 -0.06 0.17 -0.08 -0.18 10 1 0.18 -0.04 -0.02 -0.45 0.15 -0.05 0.02 -0.26 -0.26 11 6 -0.05 0.10 0.07 0.09 -0.02 0.01 -0.06 0.00 0.15 12 1 -0.12 -0.09 -0.02 -0.14 0.01 0.00 -0.61 0.05 0.15 13 1 0.14 -0.10 -0.05 0.22 0.02 -0.20 0.14 0.06 -0.17 14 1 -0.45 0.03 0.17 0.08 0.00 -0.17 -0.18 0.01 -0.13 15 8 0.05 0.00 0.03 -0.08 0.00 -0.04 -0.05 0.00 -0.02 16 8 -0.01 -0.01 0.00 0.01 0.03 0.00 0.01 0.03 0.00 17 1 -0.01 -0.03 -0.01 0.02 0.07 0.01 0.00 0.04 0.00 18 1 -0.12 0.01 0.14 0.54 0.10 -0.10 -0.01 0.02 -0.01 19 8 0.24 -0.15 -0.25 0.05 -0.11 -0.03 -0.05 0.05 0.03 20 8 -0.22 0.07 0.22 -0.04 0.01 0.04 0.02 0.01 -0.02 28 29 30 A A A Frequencies -- 1167.3801 1222.1597 1268.7919 Red. masses -- 2.0545 1.9537 1.4100 Frc consts -- 1.6496 1.7194 1.3373 IR Inten -- 35.7324 13.1001 28.8227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 -0.01 0.04 0.05 -0.01 -0.02 2 1 0.05 0.04 -0.01 -0.07 -0.06 0.07 -0.03 -0.04 0.01 3 1 0.04 0.02 -0.06 -0.07 -0.04 0.08 -0.09 0.10 -0.07 4 1 -0.01 0.00 0.05 0.00 -0.01 -0.02 0.00 0.16 -0.17 5 6 0.04 -0.01 0.05 -0.05 0.05 -0.11 -0.14 0.03 0.07 6 1 0.03 0.03 -0.05 0.04 -0.02 -0.06 0.01 -0.04 -0.02 7 6 -0.06 -0.01 -0.09 0.01 -0.04 0.05 -0.03 -0.01 -0.04 8 1 -0.43 -0.14 -0.16 0.37 0.17 0.14 0.32 0.05 -0.01 9 6 0.15 0.15 0.08 0.02 0.15 -0.13 0.00 -0.01 -0.01 10 1 0.35 0.10 0.07 0.08 0.42 -0.02 0.20 -0.12 -0.06 11 6 -0.07 -0.10 -0.02 0.00 -0.07 0.06 0.00 0.00 0.03 12 1 -0.02 0.24 0.15 -0.25 0.14 0.13 -0.07 0.00 0.02 13 1 -0.37 0.21 0.17 -0.02 0.19 -0.10 0.05 0.00 -0.05 14 1 0.37 -0.02 -0.05 0.11 -0.01 -0.20 0.00 0.00 -0.04 15 8 -0.03 0.00 -0.02 0.05 0.00 0.02 0.05 0.02 -0.02 16 8 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.03 17 1 0.01 0.04 0.01 -0.02 -0.15 -0.02 -0.11 -0.66 -0.13 18 1 0.30 0.06 0.03 -0.51 -0.12 -0.16 0.48 0.10 0.05 19 8 -0.03 -0.08 0.00 -0.01 -0.08 0.04 0.00 0.01 -0.01 20 8 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1289.0380 1313.2850 1347.3712 Red. masses -- 1.2197 2.1519 2.0426 Frc consts -- 1.1941 2.1867 2.1848 IR Inten -- 29.3061 9.1673 12.1328 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.04 0.01 -0.05 -0.06 0.02 -0.02 2 1 -0.02 -0.02 -0.02 0.08 0.03 -0.18 0.17 0.14 -0.09 3 1 -0.04 0.06 -0.04 -0.01 0.17 -0.16 0.27 -0.04 -0.07 4 1 0.00 0.07 -0.09 -0.01 0.20 -0.28 -0.03 -0.08 -0.05 5 6 -0.07 0.02 0.02 -0.14 -0.11 0.21 0.16 -0.13 0.11 6 1 -0.02 0.03 0.02 0.03 0.00 -0.03 0.01 -0.01 -0.01 7 6 -0.04 -0.01 -0.02 0.13 0.04 -0.05 -0.06 0.03 -0.04 8 1 0.31 0.09 0.03 0.17 -0.14 -0.15 0.45 0.07 0.00 9 6 -0.01 0.00 -0.03 0.03 0.00 0.01 -0.10 0.00 -0.03 10 1 0.27 -0.06 -0.05 -0.34 0.40 0.17 0.61 0.11 0.03 11 6 0.00 -0.01 0.03 -0.02 0.00 -0.05 0.02 -0.01 0.05 12 1 -0.09 0.00 0.03 0.11 0.03 -0.03 -0.03 -0.05 0.02 13 1 0.07 0.01 -0.07 -0.12 0.01 0.09 0.14 0.04 -0.14 14 1 0.01 0.00 -0.07 -0.02 -0.01 0.08 0.04 0.01 -0.17 15 8 0.02 -0.02 0.04 0.00 0.01 -0.02 -0.07 0.00 -0.05 16 8 0.00 -0.05 -0.04 0.00 0.00 -0.01 0.01 0.05 0.01 17 1 0.11 0.78 0.15 0.01 0.20 0.03 -0.02 -0.12 -0.03 18 1 0.32 0.06 0.08 -0.45 -0.09 -0.11 -0.23 -0.04 0.14 19 8 0.00 0.00 0.00 -0.01 -0.03 0.02 0.01 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1370.5646 1395.1801 1408.7679 Red. masses -- 1.5022 1.2840 1.3445 Frc consts -- 1.6625 1.4726 1.5721 IR Inten -- 13.7778 20.3446 18.7331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.01 -0.01 0.01 -0.04 -0.05 0.15 2 1 0.02 0.03 0.02 -0.03 -0.03 0.00 0.14 -0.03 -0.50 3 1 0.05 -0.05 0.02 -0.07 0.02 0.01 0.26 0.44 -0.37 4 1 0.00 -0.05 0.06 0.00 0.03 0.01 -0.08 0.02 -0.53 5 6 0.06 0.00 -0.01 -0.04 0.04 -0.04 0.03 0.03 -0.05 6 1 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.01 -0.02 7 6 -0.11 0.00 0.00 0.06 0.04 0.00 -0.01 -0.01 0.02 8 1 0.23 0.10 0.05 -0.41 -0.29 -0.17 -0.08 -0.01 0.01 9 6 0.10 -0.09 -0.07 -0.08 -0.08 -0.02 0.00 0.00 0.00 10 1 -0.34 0.68 0.25 0.52 0.52 0.26 -0.05 -0.02 -0.01 11 6 0.00 0.03 -0.02 0.01 0.02 0.02 0.01 0.00 -0.01 12 1 -0.07 -0.03 -0.04 -0.02 -0.12 -0.04 -0.04 0.02 0.00 13 1 -0.08 -0.05 0.13 0.08 -0.07 -0.01 -0.02 0.00 0.03 14 1 -0.16 0.00 0.10 0.02 0.02 -0.09 -0.03 -0.01 0.03 15 8 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 17 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 18 1 0.37 0.09 0.16 0.09 0.07 -0.16 0.04 0.01 -0.02 19 8 -0.01 -0.02 0.03 0.00 0.00 0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1418.9029 1459.5934 1474.1558 Red. masses -- 1.3038 1.1329 1.0687 Frc consts -- 1.5466 1.4220 1.3683 IR Inten -- 12.1023 7.2492 11.9350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.02 0.00 -0.03 -0.06 0.01 2 1 0.00 0.01 0.04 -0.18 -0.10 -0.02 0.58 0.31 0.04 3 1 0.00 -0.03 0.02 0.01 0.08 -0.06 -0.06 -0.22 0.17 4 1 0.00 0.00 0.02 0.05 -0.16 -0.02 -0.15 0.61 -0.05 5 6 0.00 0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 -0.03 6 1 -0.02 0.00 0.03 -0.01 0.00 0.02 -0.05 0.03 0.06 7 6 0.01 0.00 0.00 0.06 -0.03 -0.08 0.01 -0.01 -0.01 8 1 0.00 -0.04 -0.03 -0.31 0.55 0.22 -0.10 0.15 0.07 9 6 -0.05 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.14 -0.06 0.00 0.08 0.09 0.05 0.00 0.00 0.00 11 6 0.14 -0.03 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.51 0.24 0.05 -0.03 -0.10 -0.05 -0.01 -0.05 -0.02 13 1 -0.32 0.24 0.34 -0.05 0.01 0.07 -0.02 0.00 0.03 14 1 -0.53 -0.16 0.21 -0.02 0.01 -0.10 0.00 0.01 -0.05 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 0.01 -0.03 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.03 -0.09 -0.16 0.62 -0.03 -0.04 0.16 19 8 0.00 0.01 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 40 41 42 A A A Frequencies -- 1487.9203 1492.3260 1497.9544 Red. masses -- 1.0634 1.0548 1.0848 Frc consts -- 1.3871 1.3841 1.4342 IR Inten -- 8.3211 3.7774 23.5609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 2 1 0.02 0.07 0.31 0.02 0.08 0.34 -0.05 -0.06 -0.17 3 1 0.39 -0.18 0.01 0.44 -0.20 0.02 -0.18 0.12 -0.03 4 1 0.00 -0.15 -0.29 0.00 -0.17 -0.32 0.01 0.03 0.13 5 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.01 -0.01 0.00 6 1 -0.25 0.09 0.33 -0.02 0.01 0.02 -0.51 0.19 0.67 7 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 8 1 -0.04 0.03 0.01 -0.01 -0.07 -0.03 0.03 -0.03 -0.01 9 6 -0.01 0.00 -0.01 0.02 0.00 0.02 0.01 0.00 0.00 10 1 0.04 0.04 0.00 -0.08 -0.03 0.00 -0.03 0.01 0.01 11 6 -0.02 0.00 -0.03 0.01 0.00 0.03 0.00 -0.01 0.01 12 1 -0.10 0.30 0.12 0.13 -0.33 -0.13 0.16 -0.03 0.01 13 1 0.16 -0.25 -0.07 -0.18 0.26 0.08 -0.05 0.22 -0.09 14 1 0.19 -0.01 0.42 -0.18 0.02 -0.45 -0.14 -0.01 -0.16 15 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 17 1 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.03 -0.04 -0.01 18 1 0.00 -0.01 0.03 0.05 0.02 -0.08 0.00 0.00 -0.03 19 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 20 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.05 43 44 45 A A A Frequencies -- 1507.9335 3015.0435 3018.9842 Red. masses -- 1.0583 1.0505 1.0612 Frc consts -- 1.4178 5.6263 5.6986 IR Inten -- 5.5544 12.0714 13.5546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.05 0.00 0.01 0.03 2 1 -0.03 -0.02 -0.04 0.15 -0.27 0.03 -0.08 0.14 -0.01 3 1 -0.05 0.03 -0.01 0.19 0.47 0.58 -0.10 -0.26 -0.32 4 1 0.01 -0.01 0.04 -0.27 -0.06 0.00 0.15 0.03 0.00 5 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.12 0.04 0.15 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.01 0.01 -0.03 -0.02 0.02 -0.05 -0.03 8 1 0.08 -0.04 -0.02 0.00 -0.08 0.15 0.00 -0.16 0.28 9 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.07 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.03 11 6 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.43 -0.39 -0.22 0.00 0.00 -0.01 0.00 0.01 -0.02 13 1 -0.09 -0.44 0.45 0.01 0.00 0.01 0.01 0.01 0.01 14 1 0.33 0.09 -0.12 0.00 -0.02 0.00 0.00 -0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.00 -0.07 -0.10 0.42 0.06 -0.19 0.78 0.12 19 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3050.0732 3058.4337 3093.1987 Red. masses -- 1.0844 1.0364 1.0880 Frc consts -- 5.9440 5.7117 6.1331 IR Inten -- 13.8623 17.8226 6.6879 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 -0.01 -0.08 -0.01 2 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.37 0.60 -0.09 3 1 0.00 0.01 0.02 0.00 0.00 0.00 0.10 0.24 0.32 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.43 0.07 -0.03 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 8 1 0.01 0.08 -0.16 0.00 0.00 0.00 0.00 -0.15 0.30 9 6 0.00 0.03 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 -0.03 -0.38 0.89 0.00 -0.04 0.08 0.00 -0.03 0.06 11 6 0.00 0.00 0.01 0.04 -0.01 -0.03 0.00 0.00 0.00 12 1 0.00 0.06 -0.13 -0.02 -0.28 0.60 0.00 0.01 -0.02 13 1 0.00 0.00 0.00 -0.35 -0.19 -0.28 -0.01 -0.01 -0.01 14 1 0.00 0.00 0.00 -0.08 0.55 0.05 0.00 0.02 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 0.00 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 0.04 0.01 -0.01 0.05 0.01 0.03 -0.11 -0.02 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 -- 3094.1042 3133.7542 3140.5710 Red. masses -- 1.0948 1.1014 1.1024 Frc consts -- 6.1753 6.3727 6.4062 IR Inten -- 22.1642 22.4129 11.0808 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.09 0.02 -0.01 2 1 0.14 -0.23 0.04 0.01 -0.01 0.00 0.27 -0.48 0.06 3 1 -0.04 -0.09 -0.12 0.00 0.00 0.00 0.00 0.05 0.05 4 1 -0.19 -0.03 0.01 0.03 0.01 0.00 0.81 0.16 -0.04 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 0.06 -0.06 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.01 -0.38 0.76 0.00 0.03 -0.06 0.00 -0.01 0.01 9 6 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 -0.06 0.15 0.01 0.04 -0.11 0.00 -0.01 0.01 11 6 0.00 -0.01 0.01 0.02 -0.07 0.06 0.00 0.00 0.00 12 1 0.00 0.02 -0.05 0.03 0.28 -0.63 0.00 -0.01 0.02 13 1 -0.02 -0.01 -0.01 -0.16 -0.10 -0.12 0.01 0.00 0.01 14 1 -0.01 0.06 0.01 -0.10 0.65 0.08 0.00 -0.02 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 0.00 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 0.08 -0.31 -0.06 -0.01 0.04 0.01 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3149.7204 3632.3792 3835.3560 Red. masses -- 1.1028 1.0686 1.0680 Frc consts -- 6.4460 8.3068 9.2558 IR Inten -- 14.7500 225.4031 56.8772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.78 -0.19 0.59 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.10 0.17 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.61 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.08 0.48 0.04 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 0.00 0.00 0.00 0.02 0.01 -0.06 17 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.26 -0.18 0.95 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.05 0.01 -0.04 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 836.465021520.112681762.49556 X 0.99914 -0.02223 -0.03511 Y 0.01946 0.99682 -0.07731 Z 0.03672 0.07656 0.99639 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10355 0.05698 0.04914 Rotational constants (GHZ): 2.15758 1.18724 1.02397 2 imaginary frequencies ignored. Zero-point vibrational energy 426460.5 (Joules/Mol) 101.92651 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 115.42 145.05 183.49 233.02 290.17 (Kelvin) 304.24 350.80 419.25 466.48 481.87 584.84 631.16 697.08 774.83 807.73 1022.85 1154.59 1215.73 1302.37 1348.72 1433.39 1460.58 1495.17 1553.36 1606.91 1679.60 1758.41 1825.51 1854.64 1889.52 1938.56 1971.93 2007.35 2026.90 2041.48 2100.03 2120.98 2140.78 2147.12 2155.22 2169.58 4337.97 4343.64 4388.37 4400.40 4450.42 4451.72 4508.77 4518.58 4531.74 5226.18 5518.21 Zero-point correction= 0.162430 (Hartree/Particle) Thermal correction to Energy= 0.172710 Thermal correction to Enthalpy= 0.173654 Thermal correction to Gibbs Free Energy= 0.126544 Sum of electronic and zero-point Energies= -497.690010 Sum of electronic and thermal Energies= -497.679731 Sum of electronic and thermal Enthalpies= -497.678787 Sum of electronic and thermal Free Energies= -497.725896 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 108.377 36.974 99.151 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.195 Vibrational 106.600 31.012 27.964 Vibration 1 0.600 1.963 3.885 Vibration 2 0.604 1.948 3.438 Vibration 3 0.611 1.926 2.983 Vibration 4 0.622 1.889 2.527 Vibration 5 0.639 1.838 2.118 Vibration 6 0.643 1.823 2.031 Vibration 7 0.659 1.773 1.775 Vibration 8 0.687 1.690 1.466 Vibration 9 0.709 1.627 1.289 Vibration 10 0.716 1.606 1.236 Vibration 11 0.771 1.456 0.939 Vibration 12 0.799 1.386 0.831 Vibration 13 0.841 1.284 0.698 Vibration 14 0.894 1.165 0.568 Vibration 15 0.917 1.115 0.521 Q Log10(Q) Ln(Q) Total Bot 0.622086D-58 -58.206150 -134.024612 Total V=0 0.320931D+17 16.506412 38.007419 Vib (Bot) 0.940752D-72 -72.026525 -165.847202 Vib (Bot) 1 0.256702D+01 0.409430 0.942747 Vib (Bot) 2 0.203536D+01 0.308641 0.710672 Vib (Bot) 3 0.159952D+01 0.203990 0.469704 Vib (Bot) 4 0.124753D+01 0.096050 0.221163 Vib (Bot) 5 0.988051D+00 -0.005221 -0.012021 Vib (Bot) 6 0.938724D+00 -0.027462 -0.063234 Vib (Bot) 7 0.802795D+00 -0.095395 -0.219655 Vib (Bot) 8 0.655766D+00 -0.183251 -0.421951 Vib (Bot) 9 0.578331D+00 -0.237823 -0.547608 Vib (Bot) 10 0.556200D+00 -0.254769 -0.586628 Vib (Bot) 11 0.436393D+00 -0.360122 -0.829212 Vib (Bot) 12 0.394484D+00 -0.403971 -0.930177 Vib (Bot) 13 0.343864D+00 -0.463614 -1.067510 Vib (Bot) 14 0.294604D+00 -0.530761 -1.222122 Vib (Bot) 15 0.276467D+00 -0.558356 -1.285662 Vib (V=0) 0.485330D+03 2.686037 6.184829 Vib (V=0) 1 0.311526D+01 0.493495 1.136314 Vib (V=0) 2 0.259587D+01 0.414283 0.953923 Vib (V=0) 3 0.217585D+01 0.337629 0.777419 Vib (V=0) 4 0.184400D+01 0.265760 0.611935 Vib (V=0) 5 0.160736D+01 0.206113 0.474593 Vib (V=0) 6 0.156358D+01 0.194120 0.446978 Vib (V=0) 7 0.144577D+01 0.160099 0.368642 Vib (V=0) 8 0.132464D+01 0.122097 0.281140 Vib (V=0) 9 0.126450D+01 0.101920 0.234680 Vib (V=0) 10 0.124790D+01 0.096181 0.221464 Vib (V=0) 11 0.116366D+01 0.065824 0.151566 Vib (V=0) 12 0.113688D+01 0.055715 0.128289 Vib (V=0) 13 0.110683D+01 0.044081 0.101500 Vib (V=0) 14 0.108034D+01 0.033560 0.077274 Vib (V=0) 15 0.107134D+01 0.029929 0.068914 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.535886D+06 5.729072 13.191676 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004378 -0.000001536 -0.000003532 2 1 0.000000157 0.000003498 -0.000002780 3 1 -0.000000266 0.000001749 0.000001398 4 1 0.000003061 0.000000536 -0.000002790 5 6 -0.000027552 0.000015396 0.000008309 6 1 0.000003537 0.000000572 -0.000000323 7 6 0.000011286 0.000000164 -0.000003185 8 1 0.000000216 -0.000002847 -0.000002963 9 6 -0.000006293 -0.000017949 0.000006103 10 1 0.000002395 0.000007912 0.000001948 11 6 0.000004406 0.000003616 -0.000001043 12 1 -0.000000733 -0.000003038 -0.000001483 13 1 -0.000000021 0.000000656 0.000002541 14 1 -0.000000468 0.000002792 -0.000002296 15 8 0.007481417 0.034867603 -0.002021170 16 8 -0.007464284 -0.034884599 0.002022561 17 1 -0.000002860 -0.000002617 -0.000005756 18 1 -0.000002875 0.000000958 -0.000001318 19 8 -0.000002282 0.000006961 0.000000539 20 8 -0.000003220 0.000000174 0.000005239 ------------------------------------------------------------------- Cartesian Forces: Max 0.034884599 RMS 0.006522461 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035729134 RMS 0.003830567 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 --- 0.00096 0.00195 0.00294 0.00709 0.01032 Eigenvalues --- 0.01050 0.01399 0.02790 0.04016 0.04175 Eigenvalues --- 0.04426 0.04510 0.04725 0.05438 0.05517 Eigenvalues --- 0.05682 0.06791 0.07013 0.07957 0.11675 Eigenvalues --- 0.12120 0.12446 0.13218 0.13783 0.14203 Eigenvalues --- 0.14758 0.17492 0.18547 0.19131 0.20106 Eigenvalues --- 0.20676 0.23181 0.23295 0.26617 0.29323 Eigenvalues --- 0.31120 0.31635 0.31900 0.33095 0.33238 Eigenvalues --- 0.33914 0.34084 0.34208 0.34380 0.34521 Eigenvalues --- 0.34824 0.34970 0.37592 0.40486 0.46883 Eigenvalues --- 0.51540 0.52819 0.716311000.000001000.00000 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= 76.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017194 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 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 2.06076 0.00000 0.00000 0.00001 0.00001 2.06077 R2 2.07101 0.00000 0.00000 0.00001 0.00001 2.07102 R3 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R4 2.80989 0.00000 0.00000 0.00000 0.00000 2.80988 R5 2.81590 -0.00001 0.00000 -0.00004 -0.00004 2.81586 R6 2.50549 0.00002 0.00000 0.00008 0.00008 2.50557 R7 1.83816 0.00001 0.00000 0.00001 0.00001 1.83818 R8 2.06320 0.00000 0.00000 0.00001 0.00001 2.06320 R9 2.90992 0.00000 0.00000 0.00005 0.00005 2.90997 R10 2.07145 0.00000 0.00000 0.00001 0.00001 2.07145 R11 2.06628 0.00000 0.00000 0.00001 0.00001 2.06629 R12 2.86767 0.00000 0.00000 0.00000 0.00000 2.86767 R13 2.67832 0.00000 0.00000 -0.00004 -0.00004 2.67828 R14 2.06099 0.00000 0.00000 0.00001 0.00001 2.06100 R15 2.05595 0.00000 0.00000 0.00000 0.00000 2.05595 R16 2.05850 0.00000 0.00000 0.00001 0.00001 2.05851 R17 2.77949 0.03573 0.00000 0.00000 0.00000 2.77949 R18 1.81934 0.00001 0.00000 0.00002 0.00002 1.81936 R19 2.68613 0.00000 0.00000 0.00000 0.00000 2.68614 A1 1.87480 0.00000 0.00000 -0.00001 -0.00001 1.87479 A2 1.90580 0.00000 0.00000 0.00000 0.00000 1.90580 A3 1.93446 0.00000 0.00000 0.00000 0.00000 1.93446 A4 1.88723 0.00000 0.00000 0.00001 0.00001 1.88724 A5 1.92749 0.00000 0.00000 0.00002 0.00002 1.92751 A6 1.93248 0.00000 0.00000 -0.00002 -0.00002 1.93246 A7 2.13317 0.00001 0.00000 0.00006 0.00006 2.13322 A8 2.05094 0.00000 0.00000 -0.00004 -0.00004 2.05091 A9 2.09423 0.00000 0.00000 -0.00002 -0.00002 2.09421 A10 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A11 2.03959 0.00000 0.00000 0.00001 0.00001 2.03960 A12 1.87926 0.00000 0.00000 0.00002 0.00002 1.87928 A13 1.89377 0.00000 0.00000 0.00002 0.00002 1.89379 A14 1.86912 0.00000 0.00000 0.00000 0.00000 1.86913 A15 1.85871 0.00000 0.00000 -0.00006 -0.00006 1.85865 A16 1.91533 0.00000 0.00000 -0.00005 -0.00005 1.91527 A17 1.93955 0.00000 0.00000 -0.00005 -0.00005 1.93950 A18 1.96235 0.00000 0.00000 0.00004 0.00004 1.96239 A19 1.92153 0.00000 0.00000 0.00001 0.00001 1.92154 A20 1.88682 0.00000 0.00000 0.00005 0.00005 1.88687 A21 1.83628 0.00000 0.00000 0.00000 0.00000 1.83629 A22 1.93028 0.00000 0.00000 -0.00001 -0.00001 1.93027 A23 1.92569 0.00000 0.00000 -0.00001 -0.00001 1.92568 A24 1.92313 0.00000 0.00000 0.00002 0.00002 1.92315 A25 1.89380 0.00000 0.00000 -0.00001 -0.00001 1.89380 A26 1.89145 0.00000 0.00000 0.00000 0.00000 1.89145 A27 1.89867 0.00000 0.00000 0.00000 0.00000 1.89868 A28 1.96329 -0.00001 0.00000 -0.00002 -0.00002 1.96327 A29 1.77545 0.00000 0.00000 -0.00001 -0.00001 1.77543 A30 1.90311 0.00000 0.00000 0.00001 0.00001 1.90312 A31 1.76783 0.00000 0.00000 -0.00001 -0.00001 1.76782 D1 -0.62605 0.00000 0.00000 -0.00033 -0.00033 -0.62638 D2 2.62126 0.00000 0.00000 -0.00032 -0.00032 2.62094 D3 1.44955 0.00000 0.00000 -0.00032 -0.00032 1.44922 D4 -1.58634 0.00000 0.00000 -0.00031 -0.00031 -1.58665 D5 -2.74382 0.00000 0.00000 -0.00032 -0.00032 -2.74413 D6 0.50349 0.00000 0.00000 -0.00031 -0.00031 0.50318 D7 3.09355 0.00000 0.00000 -0.00017 -0.00017 3.09339 D8 -1.02448 0.00000 0.00000 -0.00013 -0.00013 -1.02461 D9 1.06465 0.00000 0.00000 -0.00018 -0.00018 1.06447 D10 -0.15630 0.00000 0.00000 -0.00018 -0.00018 -0.15648 D11 2.00885 0.00000 0.00000 -0.00014 -0.00014 2.00871 D12 -2.18520 0.00000 0.00000 -0.00020 -0.00020 -2.18540 D13 1.88331 0.00000 0.00000 0.00005 0.00005 1.88336 D14 -1.15503 0.00000 0.00000 0.00005 0.00005 -1.15498 D15 0.90896 0.00000 0.00000 0.00012 0.00012 0.90908 D16 3.03837 0.00000 0.00000 0.00006 0.00006 3.03843 D17 -1.19167 0.00000 0.00000 0.00007 0.00007 -1.19160 D18 3.08523 0.00000 0.00000 0.00014 0.00014 3.08537 D19 -1.06855 0.00000 0.00000 0.00009 0.00009 -1.06846 D20 0.98460 0.00000 0.00000 0.00009 0.00009 0.98469 D21 -1.19110 0.00000 0.00000 0.00013 0.00013 -1.19097 D22 0.93831 0.00000 0.00000 0.00007 0.00007 0.93838 D23 2.99146 0.00000 0.00000 0.00008 0.00008 2.99153 D24 1.04499 0.00000 0.00000 0.00018 0.00018 1.04517 D25 3.14043 0.00000 0.00000 0.00015 0.00015 3.14058 D26 -1.04586 0.00000 0.00000 0.00016 0.00016 -1.04570 D27 -3.11240 0.00000 0.00000 0.00008 0.00008 -3.11231 D28 -1.01696 0.00000 0.00000 0.00006 0.00006 -1.01690 D29 1.07994 0.00000 0.00000 0.00007 0.00007 1.08001 D30 -1.08329 0.00000 0.00000 0.00015 0.00015 -1.08314 D31 1.01215 0.00000 0.00000 0.00012 0.00012 1.01227 D32 3.10905 0.00000 0.00000 0.00013 0.00013 3.10918 D33 1.35324 0.00000 0.00000 0.00002 0.00002 1.35326 D34 -0.76377 0.00000 0.00000 0.00003 0.00003 -0.76374 D35 -2.81653 0.00000 0.00000 -0.00001 -0.00001 -2.81654 D36 1.86090 0.00000 0.00000 -0.00011 -0.00011 1.86080 D37 -1.69512 0.00000 0.00000 0.00005 0.00005 -1.69507 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000716 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-3.848808D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0959 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4869 -DE/DX = 0.0 ! ! R5 R(5,7) 1.4901 -DE/DX = 0.0 ! ! R6 R(5,15) 1.3258 -DE/DX = 0.0 ! ! R7 R(6,20) 0.9727 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0918 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5399 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0962 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0934 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5175 -DE/DX = 0.0 ! ! R13 R(9,19) 1.4173 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0906 -DE/DX = 0.0 ! ! R15 R(11,13) 1.088 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0893 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4708 -DE/DX = 0.0357 ! ! R18 R(16,17) 0.9628 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4214 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4184 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1944 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8364 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1305 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.437 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.7232 -DE/DX = 0.0 ! ! A7 A(1,5,7) 122.2216 -DE/DX = 0.0 ! ! A8 A(1,5,15) 117.5104 -DE/DX = 0.0 ! ! A9 A(7,5,15) 119.9906 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.7607 -DE/DX = 0.0 ! ! A11 A(5,7,9) 116.8599 -DE/DX = 0.0 ! ! A12 A(5,7,18) 107.6735 -DE/DX = 0.0 ! ! A13 A(8,7,9) 108.5053 -DE/DX = 0.0 ! ! A14 A(8,7,18) 107.0928 -DE/DX = 0.0 ! ! A15 A(9,7,18) 106.4964 -DE/DX = 0.0 ! ! A16 A(7,9,10) 109.7402 -DE/DX = 0.0 ! ! A17 A(7,9,11) 111.1279 -DE/DX = 0.0 ! ! A18 A(7,9,19) 112.4342 -DE/DX = 0.0 ! ! A19 A(10,9,11) 110.0954 -DE/DX = 0.0 ! ! A20 A(10,9,19) 108.1071 -DE/DX = 0.0 ! ! A21 A(11,9,19) 105.2114 -DE/DX = 0.0 ! ! A22 A(9,11,12) 110.5972 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.3336 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.1873 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.507 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.372 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.7859 -DE/DX = 0.0 ! ! A28 A(5,15,16) 112.488 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.7256 -DE/DX = 0.0 ! ! A30 A(9,19,20) 109.0402 -DE/DX = 0.0 ! ! A31 A(6,20,19) 101.2893 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) -35.8699 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 150.1869 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 83.0528 -DE/DX = 0.0 ! ! D4 D(3,1,5,15) -90.8904 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) -157.2092 -DE/DX = 0.0 ! ! D6 D(4,1,5,15) 28.8476 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) 177.2476 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) -58.6982 -DE/DX = 0.0 ! ! D9 D(1,5,7,18) 61.0001 -DE/DX = 0.0 ! ! D10 D(15,5,7,8) -8.9554 -DE/DX = 0.0 ! ! D11 D(15,5,7,9) 115.0989 -DE/DX = 0.0 ! ! D12 D(15,5,7,18) -125.2028 -DE/DX = 0.0 ! ! D13 D(1,5,15,16) 107.906 -DE/DX = 0.0 ! ! D14 D(7,5,15,16) -66.1784 -DE/DX = 0.0 ! ! D15 D(5,7,9,10) 52.0796 -DE/DX = 0.0 ! ! D16 D(5,7,9,11) 174.0857 -DE/DX = 0.0 ! ! D17 D(5,7,9,19) -68.2776 -DE/DX = 0.0 ! ! D18 D(8,7,9,10) 176.7706 -DE/DX = 0.0 ! ! D19 D(8,7,9,11) -61.2233 -DE/DX = 0.0 ! ! D20 D(8,7,9,19) 56.4134 -DE/DX = 0.0 ! ! D21 D(18,7,9,10) -68.245 -DE/DX = 0.0 ! ! D22 D(18,7,9,11) 53.7611 -DE/DX = 0.0 ! ! D23 D(18,7,9,19) 171.3978 -DE/DX = 0.0 ! ! D24 D(7,9,11,12) 59.8735 -DE/DX = 0.0 ! ! D25 D(7,9,11,13) 179.9332 -DE/DX = 0.0 ! ! D26 D(7,9,11,14) -59.9234 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -178.3272 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) -58.2674 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) 61.8759 -DE/DX = 0.0 ! ! D30 D(19,9,11,12) -62.0678 -DE/DX = 0.0 ! ! D31 D(19,9,11,13) 57.9919 -DE/DX = 0.0 ! ! D32 D(19,9,11,14) 178.1353 -DE/DX = 0.0 ! ! D33 D(7,9,19,20) 77.5348 -DE/DX = 0.0 ! ! D34 D(10,9,19,20) -43.7607 -DE/DX = 0.0 ! ! D35 D(11,9,19,20) -161.3752 -DE/DX = 0.0 ! ! D36 D(5,15,16,17) 106.6219 -DE/DX = 0.0 ! ! 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