Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105295/Gau-13112.inp" -scrdir="/scratch/8105295/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 13124. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-p72.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.15597 1.76741 1.74448 6 -0.58596 1.99524 0.83728 1 -1.29224 2.20596 0.0286 1 0.00496 2.89753 1.02206 6 0.32957 0.82936 0.49409 1 1.1138 0.71751 1.24579 6 -0.3838 -0.52698 0.31014 1 -0.78184 -0.805 1.29832 6 -1.49878 -0.56133 -0.75317 1 -1.42577 -1.53297 -1.25555 1 -1.30416 0.19466 -1.52278 6 -2.91282 -0.40209 -0.1781 1 -3.04961 0.55587 0.33563 1 -3.13657 -1.20094 0.53948 1 -3.65842 -0.45618 -0.97936 8 1.01706 1.20795 -0.74886 8 2.18863 0.60446 -0.88678 8 0.52919 -1.54595 -0.11239 8 1.60278 -1.6669 0.85821 1 2.29513 -1.14562 0.40052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0954 estimate D2E/DX2 ! ! R2 R(2,3) 1.0942 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.5216 estimate D2E/DX2 ! ! R5 R(5,6) 1.0921 estimate D2E/DX2 ! ! R6 R(5,7) 1.5435 estimate D2E/DX2 ! ! R7 R(5,16) 1.47 estimate D2E/DX2 ! ! R8 R(7,8) 1.101 estimate D2E/DX2 ! ! R9 R(7,9) 1.5411 estimate D2E/DX2 ! ! R10 R(7,18) 1.4319 estimate D2E/DX2 ! ! R11 R(9,10) 1.0963 estimate D2E/DX2 ! ! R12 R(9,11) 1.0962 estimate D2E/DX2 ! ! R13 R(9,12) 1.5348 estimate D2E/DX2 ! ! R14 R(12,13) 1.0956 estimate D2E/DX2 ! ! R15 R(12,14) 1.0969 estimate D2E/DX2 ! ! R16 R(12,15) 1.0958 estimate D2E/DX2 ! ! R17 R(16,17) 1.3251 estimate D2E/DX2 ! ! R18 R(18,19) 1.4523 estimate D2E/DX2 ! ! R19 R(19,20) 0.9801 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4377 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2196 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.9099 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3352 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.6697 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.179 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.8126 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.9675 estimate D2E/DX2 ! ! A9 A(2,5,16) 105.9485 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.9008 estimate D2E/DX2 ! ! A11 A(6,5,16) 105.8161 estimate D2E/DX2 ! ! A12 A(7,5,16) 109.9801 estimate D2E/DX2 ! ! A13 A(5,7,8) 106.3805 estimate D2E/DX2 ! ! A14 A(5,7,9) 115.8617 estimate D2E/DX2 ! ! A15 A(5,7,18) 111.4574 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.6139 estimate D2E/DX2 ! ! A17 A(8,7,18) 108.4005 estimate D2E/DX2 ! ! A18 A(9,7,18) 103.9953 estimate D2E/DX2 ! ! A19 A(7,9,10) 106.7238 estimate D2E/DX2 ! ! A20 A(7,9,11) 109.9119 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.9373 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.1221 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.967 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.7983 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.4237 estimate D2E/DX2 ! ! A26 A(9,12,14) 110.947 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.3513 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.7324 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.5214 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.6737 estimate D2E/DX2 ! ! A31 A(5,16,17) 112.5948 estimate D2E/DX2 ! ! A32 A(7,18,19) 109.4742 estimate D2E/DX2 ! ! A33 A(18,19,20) 99.5445 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -67.333 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 56.6714 estimate D2E/DX2 ! ! D3 D(1,2,5,16) 178.3443 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 172.2779 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -63.7177 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 57.9551 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 51.8363 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 175.8407 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -62.4865 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -66.5929 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 56.7944 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 175.4344 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 58.4159 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -178.1968 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -59.5568 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 173.9482 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -62.6645 estimate D2E/DX2 ! ! D18 D(16,5,7,18) 55.9755 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 154.1475 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 36.4354 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -81.0312 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 141.7914 estimate D2E/DX2 ! ! D23 D(5,7,9,11) 27.132 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -97.8974 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -97.0653 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 148.2753 estimate D2E/DX2 ! ! D27 D(8,7,9,12) 23.2459 estimate D2E/DX2 ! ! D28 D(18,7,9,10) 19.1229 estimate D2E/DX2 ! ! D29 D(18,7,9,11) -95.5365 estimate D2E/DX2 ! ! D30 D(18,7,9,12) 139.4341 estimate D2E/DX2 ! ! D31 D(5,7,18,19) 57.6073 estimate D2E/DX2 ! ! D32 D(8,7,18,19) -59.1428 estimate D2E/DX2 ! ! D33 D(9,7,18,19) -176.8727 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 61.1667 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -59.5482 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -178.8044 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -179.7895 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 59.4956 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -59.7605 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -63.3894 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 175.8957 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 56.6395 estimate D2E/DX2 ! ! D43 D(7,18,19,20) -99.5622 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.155965 1.767412 1.744476 2 6 0 -0.585956 1.995241 0.837280 3 1 0 -1.292237 2.205964 0.028596 4 1 0 0.004962 2.897527 1.022059 5 6 0 0.329574 0.829363 0.494090 6 1 0 1.113801 0.717513 1.245794 7 6 0 -0.383795 -0.526977 0.310139 8 1 0 -0.781838 -0.804996 1.298324 9 6 0 -1.498780 -0.561330 -0.753173 10 1 0 -1.425772 -1.532971 -1.255545 11 1 0 -1.304156 0.194655 -1.522784 12 6 0 -2.912817 -0.402091 -0.178098 13 1 0 -3.049613 0.555871 0.335634 14 1 0 -3.136569 -1.200935 0.539477 15 1 0 -3.658423 -0.456183 -0.979356 16 8 0 1.017064 1.207952 -0.748864 17 8 0 2.188631 0.604460 -0.886777 18 8 0 0.529192 -1.545947 -0.112393 19 8 0 1.602779 -1.666899 0.858207 20 1 0 2.295131 -1.145620 0.400520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095363 0.000000 3 H 1.776272 1.094169 0.000000 4 H 1.773922 1.094279 1.774247 0.000000 5 C 2.156439 1.521593 2.177610 2.159034 0.000000 6 H 2.550061 2.165328 3.079947 2.456022 1.092054 7 C 2.813857 2.584634 2.893700 3.519260 1.543500 8 H 2.637481 2.844690 3.307355 3.795267 2.133813 9 C 3.432027 3.146243 2.883009 4.168499 2.613919 10 H 4.468271 4.187301 3.955564 5.183029 3.423899 11 H 3.629120 3.054149 2.540135 3.936437 2.672023 12 C 3.389626 3.491773 3.077491 4.565226 3.532905 13 H 2.653030 2.897074 2.430113 3.909599 3.393937 14 H 3.766417 4.099982 3.907623 5.186472 4.017252 15 H 4.315777 4.330092 3.701598 5.354757 4.441598 16 O 3.354370 2.388587 2.633124 2.648619 1.470002 17 O 4.411607 3.550349 3.939437 3.697326 2.326686 18 O 4.155245 3.832159 4.173047 4.615870 2.459627 19 O 4.493399 4.266412 4.905960 4.838786 2.825766 20 H 4.711904 4.284440 4.923480 4.688094 2.787961 6 7 8 9 10 6 H 0.000000 7 C 2.160324 0.000000 8 H 2.431921 1.101019 0.000000 9 C 3.529432 1.541105 2.186783 0.000000 10 H 4.215543 2.132863 2.732553 1.096264 0.000000 11 H 3.712805 2.174264 3.038218 1.096218 1.752398 12 C 4.415273 2.578745 2.623590 1.534786 2.156637 13 H 4.264802 2.877463 2.814522 2.199709 3.087389 14 H 4.716458 2.843340 2.505469 2.182290 2.501835 15 H 5.394717 3.520085 3.685680 2.173999 2.494090 16 O 2.056344 2.468577 3.388065 3.075687 3.706323 17 O 2.390795 3.054527 3.947774 3.869614 4.215271 18 O 2.703644 1.431914 2.063475 2.343660 2.264696 19 O 2.464700 2.355053 2.573515 3.665856 3.695674 20 H 2.362476 2.750915 3.223324 4.008262 4.091175 11 12 13 14 15 11 H 0.000000 12 C 2.179926 0.000000 13 H 2.575037 1.095593 0.000000 14 H 3.091655 1.096873 1.770729 0.000000 15 H 2.502294 1.095842 1.767513 1.770266 0.000000 16 O 2.648355 4.285088 4.259015 4.971441 4.968164 17 O 3.573794 5.247870 5.379205 5.800983 5.943196 18 O 2.894834 3.627692 4.174472 3.739221 4.413086 19 O 4.193420 4.802528 5.182523 4.772854 5.702869 20 H 4.295382 5.292481 5.609418 5.433759 6.150137 16 17 18 19 20 16 O 0.000000 17 O 1.325063 0.000000 18 O 2.868288 2.824475 0.000000 19 O 3.345222 2.923570 1.452337 0.000000 20 H 2.914419 2.175145 1.881989 0.980082 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.155965 1.767412 1.744476 2 6 0 -0.585956 1.995241 0.837280 3 1 0 -1.292237 2.205964 0.028596 4 1 0 0.004963 2.897527 1.022059 5 6 0 0.329574 0.829363 0.494090 6 1 0 1.113801 0.717513 1.245794 7 6 0 -0.383795 -0.526977 0.310139 8 1 0 -0.781838 -0.804996 1.298324 9 6 0 -1.498780 -0.561330 -0.753173 10 1 0 -1.425772 -1.532971 -1.255545 11 1 0 -1.304156 0.194655 -1.522784 12 6 0 -2.912817 -0.402090 -0.178098 13 1 0 -3.049613 0.555872 0.335634 14 1 0 -3.136569 -1.200934 0.539477 15 1 0 -3.658423 -0.456182 -0.979356 16 8 0 1.017064 1.207952 -0.748864 17 8 0 2.188631 0.604459 -0.886777 18 8 0 0.529192 -1.545947 -0.112393 19 8 0 1.602779 -1.666899 0.858207 20 1 0 2.295131 -1.145621 0.400520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8985524 1.3094280 0.9700248 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9133888220 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.9005982004 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-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) = -497.861203592 A.U. after 19 cycles NFock= 19 Conv=0.67D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.38170 -19.33700 -19.31842 -19.30678 -10.36898 Alpha occ. eigenvalues -- -10.36120 -10.30722 -10.30156 -10.29119 -1.30187 Alpha occ. eigenvalues -- -1.22319 -1.02770 -0.99508 -0.89325 -0.86060 Alpha occ. eigenvalues -- -0.79158 -0.73701 -0.68731 -0.63669 -0.62678 Alpha occ. eigenvalues -- -0.61232 -0.57289 -0.56014 -0.55710 -0.53273 Alpha occ. eigenvalues -- -0.51689 -0.50641 -0.49956 -0.48855 -0.47045 Alpha occ. eigenvalues -- -0.45544 -0.43692 -0.42532 -0.39422 -0.38966 Alpha occ. eigenvalues -- -0.37740 -0.35657 Alpha virt. eigenvalues -- 0.02663 0.03381 0.03840 0.04265 0.05213 Alpha virt. eigenvalues -- 0.05555 0.05819 0.06052 0.07132 0.07687 Alpha virt. eigenvalues -- 0.08331 0.09346 0.10228 0.10754 0.11015 Alpha virt. eigenvalues -- 0.11517 0.11576 0.11974 0.12117 0.12551 Alpha virt. eigenvalues -- 0.13144 0.14105 0.14149 0.14473 0.15106 Alpha virt. eigenvalues -- 0.15264 0.15968 0.16347 0.16720 0.17538 Alpha virt. eigenvalues -- 0.17952 0.18591 0.18638 0.19984 0.20694 Alpha virt. eigenvalues -- 0.20779 0.21499 0.21681 0.22206 0.22571 Alpha virt. eigenvalues -- 0.23138 0.23885 0.24875 0.25220 0.25481 Alpha virt. eigenvalues -- 0.25997 0.26180 0.26312 0.27328 0.27914 Alpha virt. eigenvalues -- 0.28133 0.28824 0.28979 0.29500 0.30679 Alpha virt. eigenvalues -- 0.31265 0.31595 0.32241 0.32471 0.32783 Alpha virt. eigenvalues -- 0.33282 0.33408 0.34627 0.34880 0.35317 Alpha virt. eigenvalues -- 0.35793 0.36078 0.36315 0.36462 0.37516 Alpha virt. eigenvalues -- 0.37951 0.38775 0.39033 0.39309 0.40160 Alpha virt. eigenvalues -- 0.40442 0.40762 0.41128 0.41860 0.42092 Alpha virt. eigenvalues -- 0.42454 0.43365 0.43808 0.44644 0.45385 Alpha virt. eigenvalues -- 0.46053 0.46201 0.46465 0.46782 0.47760 Alpha virt. eigenvalues -- 0.48185 0.48507 0.49075 0.50336 0.50535 Alpha virt. eigenvalues -- 0.51236 0.51757 0.51987 0.52613 0.52847 Alpha virt. eigenvalues -- 0.53487 0.54162 0.54621 0.54769 0.55676 Alpha virt. eigenvalues -- 0.55756 0.56414 0.57475 0.57667 0.58375 Alpha virt. eigenvalues -- 0.58880 0.59134 0.60387 0.60870 0.61504 Alpha virt. eigenvalues -- 0.61775 0.62606 0.63631 0.64203 0.64523 Alpha virt. eigenvalues -- 0.65259 0.66261 0.66656 0.67546 0.68238 Alpha virt. eigenvalues -- 0.69366 0.69989 0.70608 0.72932 0.73596 Alpha virt. eigenvalues -- 0.74756 0.75371 0.75818 0.76320 0.76988 Alpha virt. eigenvalues -- 0.77623 0.78152 0.78441 0.79200 0.79451 Alpha virt. eigenvalues -- 0.80785 0.81202 0.81950 0.82427 0.82833 Alpha virt. eigenvalues -- 0.83122 0.83673 0.84573 0.85345 0.85800 Alpha virt. eigenvalues -- 0.86411 0.86943 0.87787 0.88572 0.89131 Alpha virt. eigenvalues -- 0.89632 0.89850 0.90148 0.90618 0.91356 Alpha virt. eigenvalues -- 0.92933 0.93220 0.93595 0.94554 0.95465 Alpha virt. eigenvalues -- 0.96045 0.96942 0.97233 0.97634 0.98648 Alpha virt. eigenvalues -- 0.99045 0.99756 1.00393 1.01255 1.01988 Alpha virt. eigenvalues -- 1.02948 1.03616 1.03879 1.04400 1.05212 Alpha virt. eigenvalues -- 1.05953 1.06362 1.06650 1.07649 1.07748 Alpha virt. eigenvalues -- 1.08215 1.08756 1.09370 1.11097 1.12344 Alpha virt. eigenvalues -- 1.12644 1.13279 1.13627 1.14539 1.15141 Alpha virt. eigenvalues -- 1.16483 1.16871 1.17019 1.17566 1.18272 Alpha virt. eigenvalues -- 1.18862 1.19442 1.20378 1.21806 1.22092 Alpha virt. eigenvalues -- 1.22907 1.23898 1.24254 1.24908 1.25378 Alpha virt. eigenvalues -- 1.26863 1.27573 1.28474 1.28924 1.30513 Alpha virt. eigenvalues -- 1.31233 1.31893 1.32515 1.32907 1.34689 Alpha virt. eigenvalues -- 1.35342 1.36581 1.37222 1.38580 1.39001 Alpha virt. eigenvalues -- 1.39312 1.40218 1.40783 1.42288 1.43648 Alpha virt. eigenvalues -- 1.44531 1.44739 1.45400 1.46430 1.47529 Alpha virt. eigenvalues -- 1.48073 1.48455 1.49869 1.50875 1.50941 Alpha virt. eigenvalues -- 1.52270 1.53005 1.53954 1.54157 1.54646 Alpha virt. eigenvalues -- 1.56091 1.56251 1.56986 1.57549 1.57627 Alpha virt. eigenvalues -- 1.58319 1.59329 1.59871 1.60311 1.61310 Alpha virt. eigenvalues -- 1.62722 1.63218 1.64116 1.64981 1.65300 Alpha virt. eigenvalues -- 1.65977 1.66610 1.67187 1.68380 1.69260 Alpha virt. eigenvalues -- 1.69456 1.70354 1.71110 1.72147 1.72344 Alpha virt. eigenvalues -- 1.73519 1.73930 1.75352 1.75563 1.75827 Alpha virt. eigenvalues -- 1.77455 1.78502 1.78852 1.79317 1.79420 Alpha virt. eigenvalues -- 1.81373 1.82026 1.82733 1.84172 1.86203 Alpha virt. eigenvalues -- 1.86412 1.87427 1.88191 1.88600 1.89630 Alpha virt. eigenvalues -- 1.90303 1.92626 1.93045 1.94387 1.95133 Alpha virt. eigenvalues -- 1.95598 1.97344 1.98263 1.98608 1.99066 Alpha virt. eigenvalues -- 2.00085 2.01494 2.02277 2.03770 2.04075 Alpha virt. eigenvalues -- 2.05542 2.06705 2.08150 2.10188 2.10692 Alpha virt. eigenvalues -- 2.11981 2.12773 2.13035 2.14505 2.15270 Alpha virt. eigenvalues -- 2.15533 2.16851 2.18141 2.19477 2.19544 Alpha virt. eigenvalues -- 2.19797 2.20974 2.22186 2.23561 2.24122 Alpha virt. eigenvalues -- 2.25727 2.26378 2.27974 2.28736 2.30513 Alpha virt. eigenvalues -- 2.31811 2.32558 2.33066 2.34405 2.34572 Alpha virt. eigenvalues -- 2.36899 2.37915 2.40130 2.40516 2.41999 Alpha virt. eigenvalues -- 2.42283 2.44328 2.45310 2.47292 2.49872 Alpha virt. eigenvalues -- 2.51652 2.53309 2.54239 2.54814 2.57092 Alpha virt. eigenvalues -- 2.59085 2.59941 2.61183 2.62331 2.64245 Alpha virt. eigenvalues -- 2.65988 2.68885 2.71695 2.72370 2.74183 Alpha virt. eigenvalues -- 2.75350 2.77414 2.80951 2.81579 2.81753 Alpha virt. eigenvalues -- 2.83560 2.85208 2.86986 2.89034 2.89576 Alpha virt. eigenvalues -- 2.93785 2.94360 2.97939 2.98606 3.00171 Alpha virt. eigenvalues -- 3.02145 3.03568 3.05300 3.07552 3.11172 Alpha virt. eigenvalues -- 3.12455 3.13402 3.14844 3.18562 3.19737 Alpha virt. eigenvalues -- 3.22367 3.23424 3.23773 3.27154 3.28088 Alpha virt. eigenvalues -- 3.29187 3.30340 3.30940 3.31808 3.32857 Alpha virt. eigenvalues -- 3.34224 3.37304 3.38942 3.40196 3.42970 Alpha virt. eigenvalues -- 3.44119 3.44553 3.46067 3.46565 3.48065 Alpha virt. eigenvalues -- 3.49510 3.50733 3.51707 3.52368 3.54287 Alpha virt. eigenvalues -- 3.56981 3.57391 3.57889 3.59386 3.61043 Alpha virt. eigenvalues -- 3.61900 3.62664 3.63680 3.66075 3.67014 Alpha virt. eigenvalues -- 3.69623 3.70389 3.71497 3.72161 3.72942 Alpha virt. eigenvalues -- 3.74264 3.75629 3.76713 3.77359 3.78486 Alpha virt. eigenvalues -- 3.79746 3.82925 3.84324 3.84522 3.86872 Alpha virt. eigenvalues -- 3.87318 3.88585 3.90424 3.91588 3.93275 Alpha virt. eigenvalues -- 3.93456 3.94869 3.97019 3.98049 3.99447 Alpha virt. eigenvalues -- 4.01486 4.02267 4.02730 4.04252 4.04462 Alpha virt. eigenvalues -- 4.06732 4.07702 4.08214 4.10355 4.11334 Alpha virt. eigenvalues -- 4.12637 4.14321 4.14837 4.16143 4.18964 Alpha virt. eigenvalues -- 4.19533 4.20519 4.22107 4.24096 4.25927 Alpha virt. eigenvalues -- 4.28844 4.29398 4.31081 4.31529 4.32579 Alpha virt. eigenvalues -- 4.34127 4.35496 4.38486 4.38616 4.39867 Alpha virt. eigenvalues -- 4.44499 4.45234 4.46183 4.46831 4.48132 Alpha virt. eigenvalues -- 4.51158 4.52648 4.52975 4.55423 4.58019 Alpha virt. eigenvalues -- 4.58236 4.59740 4.61575 4.62966 4.63735 Alpha virt. eigenvalues -- 4.64730 4.66991 4.67113 4.67608 4.69480 Alpha virt. eigenvalues -- 4.72662 4.73248 4.75645 4.78344 4.79553 Alpha virt. eigenvalues -- 4.81518 4.83002 4.83782 4.85277 4.87290 Alpha virt. eigenvalues -- 4.90335 4.91219 4.92577 4.93466 4.94226 Alpha virt. eigenvalues -- 4.95241 4.97707 4.99076 5.01578 5.02968 Alpha virt. eigenvalues -- 5.05661 5.06505 5.06875 5.08904 5.09388 Alpha virt. eigenvalues -- 5.11463 5.13294 5.15248 5.18731 5.20098 Alpha virt. eigenvalues -- 5.20523 5.21940 5.22722 5.23202 5.23745 Alpha virt. eigenvalues -- 5.26199 5.29548 5.29667 5.30295 5.32595 Alpha virt. eigenvalues -- 5.36246 5.37056 5.38593 5.40497 5.43924 Alpha virt. eigenvalues -- 5.49000 5.49061 5.52977 5.56231 5.57248 Alpha virt. eigenvalues -- 5.58649 5.61859 5.62728 5.66065 5.68980 Alpha virt. eigenvalues -- 5.74235 5.76929 5.79319 5.83168 5.86963 Alpha virt. eigenvalues -- 5.89012 5.89865 5.92406 5.94649 5.95244 Alpha virt. eigenvalues -- 5.98037 5.99191 6.03029 6.07205 6.08439 Alpha virt. eigenvalues -- 6.14202 6.22590 6.26456 6.28069 6.28512 Alpha virt. eigenvalues -- 6.32790 6.36671 6.39355 6.44453 6.47820 Alpha virt. eigenvalues -- 6.48749 6.49988 6.51547 6.53448 6.54904 Alpha virt. eigenvalues -- 6.56245 6.57764 6.61788 6.63117 6.63700 Alpha virt. eigenvalues -- 6.67094 6.69405 6.70391 6.71233 6.78171 Alpha virt. eigenvalues -- 6.79526 6.80659 6.85796 6.88526 6.92479 Alpha virt. eigenvalues -- 6.94187 6.95007 6.97660 7.00288 7.02129 Alpha virt. eigenvalues -- 7.04431 7.07052 7.10635 7.11583 7.14651 Alpha virt. eigenvalues -- 7.19591 7.21710 7.26514 7.32280 7.37900 Alpha virt. eigenvalues -- 7.40606 7.42103 7.47905 7.61328 7.72173 Alpha virt. eigenvalues -- 7.80837 7.82229 7.90985 8.19275 8.34011 Alpha virt. eigenvalues -- 8.36383 13.47530 14.97021 15.16873 15.46580 Alpha virt. eigenvalues -- 17.01297 17.44323 17.77623 18.45008 18.89037 Beta occ. eigenvalues -- -19.37291 -19.32009 -19.31820 -19.30682 -10.36929 Beta occ. eigenvalues -- -10.36092 -10.30718 -10.30157 -10.29119 -1.27366 Beta occ. eigenvalues -- -1.22256 -1.02452 -0.96930 -0.88778 -0.85093 Beta occ. eigenvalues -- -0.79048 -0.73530 -0.68176 -0.63151 -0.61473 Beta occ. eigenvalues -- -0.59661 -0.56623 -0.55446 -0.53196 -0.52893 Beta occ. eigenvalues -- -0.50536 -0.50410 -0.49241 -0.47321 -0.46702 Beta occ. eigenvalues -- -0.45296 -0.43651 -0.41962 -0.38997 -0.36730 Beta occ. eigenvalues -- -0.36021 Beta virt. eigenvalues -- -0.04636 0.02672 0.03406 0.03840 0.04310 Beta virt. eigenvalues -- 0.05240 0.05560 0.05824 0.06081 0.07128 Beta virt. eigenvalues -- 0.07729 0.08328 0.09380 0.10252 0.10800 Beta virt. eigenvalues -- 0.11092 0.11579 0.11637 0.11990 0.12120 Beta virt. eigenvalues -- 0.12856 0.13187 0.14157 0.14287 0.14539 Beta virt. eigenvalues -- 0.15159 0.15390 0.16032 0.16467 0.16737 Beta virt. eigenvalues -- 0.17610 0.18099 0.18601 0.18800 0.20046 Beta virt. eigenvalues -- 0.20800 0.20986 0.21583 0.21747 0.22411 Beta virt. eigenvalues -- 0.22654 0.23388 0.23941 0.25033 0.25378 Beta virt. eigenvalues -- 0.25586 0.26069 0.26323 0.26458 0.27376 Beta virt. eigenvalues -- 0.27973 0.28232 0.28885 0.29104 0.29558 Beta virt. eigenvalues -- 0.30741 0.31322 0.31635 0.32285 0.32510 Beta virt. eigenvalues -- 0.32796 0.33307 0.33456 0.34657 0.34918 Beta virt. eigenvalues -- 0.35339 0.35815 0.36101 0.36345 0.36480 Beta virt. eigenvalues -- 0.37566 0.37981 0.38816 0.39088 0.39377 Beta virt. eigenvalues -- 0.40205 0.40472 0.40780 0.41150 0.41888 Beta virt. eigenvalues -- 0.42103 0.42487 0.43390 0.43865 0.44710 Beta virt. eigenvalues -- 0.45404 0.46072 0.46213 0.46494 0.46810 Beta virt. eigenvalues -- 0.47771 0.48199 0.48561 0.49118 0.50359 Beta virt. eigenvalues -- 0.50545 0.51263 0.51803 0.52040 0.52686 Beta virt. eigenvalues -- 0.52870 0.53532 0.54259 0.54639 0.54794 Beta virt. eigenvalues -- 0.55698 0.55784 0.56494 0.57525 0.57701 Beta virt. eigenvalues -- 0.58418 0.58948 0.59169 0.60426 0.60889 Beta virt. eigenvalues -- 0.61508 0.61882 0.62674 0.63670 0.64266 Beta virt. eigenvalues -- 0.64637 0.65291 0.66327 0.66684 0.67645 Beta virt. eigenvalues -- 0.68322 0.69458 0.70028 0.70657 0.73005 Beta virt. eigenvalues -- 0.73610 0.74945 0.75426 0.75853 0.76403 Beta virt. eigenvalues -- 0.77050 0.77791 0.78252 0.78749 0.79243 Beta virt. eigenvalues -- 0.79557 0.80869 0.81491 0.82019 0.82463 Beta virt. eigenvalues -- 0.82886 0.83164 0.83766 0.84632 0.85372 Beta virt. eigenvalues -- 0.85837 0.86511 0.87060 0.87815 0.88599 Beta virt. eigenvalues -- 0.89159 0.89683 0.89891 0.90157 0.90756 Beta virt. eigenvalues -- 0.91413 0.92983 0.93405 0.93714 0.94587 Beta virt. eigenvalues -- 0.95510 0.96120 0.97010 0.97380 0.97644 Beta virt. eigenvalues -- 0.98729 0.99240 0.99770 1.00460 1.01281 Beta virt. eigenvalues -- 1.02045 1.02966 1.03742 1.04035 1.04439 Beta virt. eigenvalues -- 1.05287 1.06088 1.06415 1.06699 1.07742 Beta virt. eigenvalues -- 1.07853 1.08235 1.08790 1.09419 1.11136 Beta virt. eigenvalues -- 1.12395 1.12687 1.13330 1.13668 1.14607 Beta virt. eigenvalues -- 1.15185 1.16530 1.17026 1.17109 1.17582 Beta virt. eigenvalues -- 1.18427 1.18900 1.19502 1.20414 1.21883 Beta virt. eigenvalues -- 1.22148 1.22989 1.24016 1.24274 1.24947 Beta virt. eigenvalues -- 1.25474 1.26888 1.27604 1.28511 1.28973 Beta virt. eigenvalues -- 1.30639 1.31246 1.31939 1.32730 1.33017 Beta virt. eigenvalues -- 1.34827 1.35397 1.36687 1.37339 1.38688 Beta virt. eigenvalues -- 1.39149 1.39366 1.40340 1.40860 1.42308 Beta virt. eigenvalues -- 1.43709 1.44562 1.44838 1.45423 1.46493 Beta virt. eigenvalues -- 1.47572 1.48162 1.48499 1.50063 1.50922 Beta virt. eigenvalues -- 1.51039 1.52285 1.53031 1.54017 1.54219 Beta virt. eigenvalues -- 1.54679 1.56181 1.56285 1.57041 1.57658 Beta virt. eigenvalues -- 1.57684 1.58352 1.59378 1.59910 1.60442 Beta virt. eigenvalues -- 1.61370 1.62757 1.63268 1.64179 1.65028 Beta virt. eigenvalues -- 1.65430 1.66074 1.66681 1.67235 1.68425 Beta virt. eigenvalues -- 1.69305 1.69542 1.70424 1.71198 1.72249 Beta virt. eigenvalues -- 1.72465 1.73593 1.74016 1.75408 1.75605 Beta virt. eigenvalues -- 1.75948 1.77638 1.78648 1.78906 1.79433 Beta virt. eigenvalues -- 1.79526 1.81485 1.82170 1.82836 1.84252 Beta virt. eigenvalues -- 1.86261 1.86453 1.87494 1.88329 1.88633 Beta virt. eigenvalues -- 1.89690 1.90367 1.92735 1.93230 1.94536 Beta virt. eigenvalues -- 1.95243 1.95767 1.97406 1.98319 1.98763 Beta virt. eigenvalues -- 1.99224 2.00282 2.01715 2.02423 2.03870 Beta virt. eigenvalues -- 2.04420 2.05623 2.06975 2.08673 2.10384 Beta virt. eigenvalues -- 2.11331 2.12176 2.12847 2.13680 2.14722 Beta virt. eigenvalues -- 2.15556 2.15944 2.17037 2.18622 2.19696 Beta virt. eigenvalues -- 2.19784 2.20273 2.21119 2.22385 2.23982 Beta virt. eigenvalues -- 2.24381 2.26075 2.26818 2.28162 2.28946 Beta virt. eigenvalues -- 2.30976 2.31925 2.32901 2.33202 2.34589 Beta virt. eigenvalues -- 2.34733 2.37115 2.38317 2.40404 2.40852 Beta virt. eigenvalues -- 2.42138 2.42481 2.44634 2.45643 2.47594 Beta virt. eigenvalues -- 2.50109 2.51891 2.53617 2.54559 2.55091 Beta virt. eigenvalues -- 2.57332 2.59325 2.60096 2.61413 2.62708 Beta virt. eigenvalues -- 2.64481 2.66243 2.69199 2.71926 2.72616 Beta virt. eigenvalues -- 2.74328 2.75559 2.77507 2.81261 2.81716 Beta virt. eigenvalues -- 2.82241 2.83713 2.85480 2.87192 2.89190 Beta virt. eigenvalues -- 2.89770 2.94011 2.94589 2.98223 2.98719 Beta virt. eigenvalues -- 3.00340 3.02618 3.03718 3.05399 3.07647 Beta virt. eigenvalues -- 3.11354 3.12649 3.13673 3.15049 3.18651 Beta virt. eigenvalues -- 3.19914 3.22603 3.23481 3.24555 3.27449 Beta virt. eigenvalues -- 3.28291 3.29278 3.30840 3.31241 3.32038 Beta virt. eigenvalues -- 3.33005 3.34639 3.37388 3.39006 3.40418 Beta virt. eigenvalues -- 3.43033 3.44158 3.44626 3.46219 3.46614 Beta virt. eigenvalues -- 3.48134 3.49559 3.50814 3.51806 3.52500 Beta virt. eigenvalues -- 3.54322 3.57024 3.57430 3.57947 3.59471 Beta virt. eigenvalues -- 3.61122 3.61951 3.62778 3.63731 3.66113 Beta virt. eigenvalues -- 3.67188 3.69670 3.70406 3.71535 3.72184 Beta virt. eigenvalues -- 3.73012 3.74299 3.75671 3.76780 3.77397 Beta virt. eigenvalues -- 3.78526 3.79804 3.82955 3.84355 3.84544 Beta virt. eigenvalues -- 3.86967 3.87359 3.88648 3.90468 3.91654 Beta virt. eigenvalues -- 3.93349 3.93556 3.94903 3.97188 3.98106 Beta virt. eigenvalues -- 3.99477 4.01519 4.02406 4.02904 4.04334 Beta virt. eigenvalues -- 4.04644 4.06816 4.07763 4.08317 4.10423 Beta virt. eigenvalues -- 4.11407 4.12733 4.14485 4.14915 4.16250 Beta virt. eigenvalues -- 4.19080 4.19613 4.20596 4.22154 4.24631 Beta virt. eigenvalues -- 4.26029 4.28925 4.29514 4.31207 4.31766 Beta virt. eigenvalues -- 4.32658 4.34251 4.35827 4.38609 4.38733 Beta virt. eigenvalues -- 4.40692 4.44654 4.45638 4.46280 4.47983 Beta virt. eigenvalues -- 4.48214 4.51287 4.53009 4.53373 4.55538 Beta virt. eigenvalues -- 4.58206 4.58538 4.59916 4.61680 4.63066 Beta virt. eigenvalues -- 4.64118 4.64849 4.67180 4.67440 4.68423 Beta virt. eigenvalues -- 4.69552 4.72760 4.73740 4.75702 4.78719 Beta virt. eigenvalues -- 4.79779 4.81707 4.83056 4.84100 4.85388 Beta virt. eigenvalues -- 4.87418 4.90489 4.91326 4.92741 4.93612 Beta virt. eigenvalues -- 4.94312 4.95417 4.97772 4.99193 5.01677 Beta virt. eigenvalues -- 5.03079 5.05759 5.06720 5.06989 5.09002 Beta virt. eigenvalues -- 5.09413 5.11535 5.13374 5.15380 5.18836 Beta virt. eigenvalues -- 5.20204 5.20583 5.21978 5.22805 5.23337 Beta virt. eigenvalues -- 5.23931 5.26243 5.29624 5.29689 5.30326 Beta virt. eigenvalues -- 5.32615 5.36273 5.37086 5.38612 5.40550 Beta virt. eigenvalues -- 5.43957 5.49070 5.49115 5.53007 5.56284 Beta virt. eigenvalues -- 5.57291 5.58710 5.61992 5.62946 5.66213 Beta virt. eigenvalues -- 5.69090 5.74259 5.77122 5.79954 5.83521 Beta virt. eigenvalues -- 5.87235 5.89092 5.90249 5.92916 5.95391 Beta virt. eigenvalues -- 5.96185 5.98617 5.99411 6.03283 6.07779 Beta virt. eigenvalues -- 6.08510 6.14350 6.24470 6.28138 6.28403 Beta virt. eigenvalues -- 6.30916 6.33179 6.39050 6.41669 6.46677 Beta virt. eigenvalues -- 6.48107 6.49395 6.50603 6.52055 6.54133 Beta virt. eigenvalues -- 6.55690 6.56603 6.57898 6.62300 6.64431 Beta virt. eigenvalues -- 6.64871 6.67958 6.69850 6.71357 6.72400 Beta virt. eigenvalues -- 6.79144 6.81156 6.83971 6.88704 6.90388 Beta virt. eigenvalues -- 6.92846 6.95651 6.96012 6.98061 7.02158 Beta virt. eigenvalues -- 7.03595 7.06071 7.07496 7.12183 7.14132 Beta virt. eigenvalues -- 7.15343 7.20774 7.22734 7.28329 7.33312 Beta virt. eigenvalues -- 7.39339 7.40882 7.43223 7.49966 7.61376 Beta virt. eigenvalues -- 7.72265 7.81539 7.82541 7.92188 8.19293 Beta virt. eigenvalues -- 8.34834 8.36546 13.50402 14.97251 15.18039 Beta virt. eigenvalues -- 15.46616 17.01300 17.44319 17.77649 18.45012 Beta virt. eigenvalues -- 18.89054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.361983 0.329711 0.006247 -0.037899 0.011972 0.025393 2 C 0.329711 6.503536 0.265860 0.640960 -0.403628 -0.298023 3 H 0.006247 0.265860 0.481803 -0.100535 0.083805 0.015847 4 H -0.037899 0.640960 -0.100535 0.664084 -0.216504 -0.112688 5 C 0.011972 -0.403628 0.083805 -0.216504 5.945073 0.399225 6 H 0.025393 -0.298023 0.015847 -0.112688 0.399225 0.876556 7 C 0.005823 0.063247 -0.078142 0.030765 -0.199850 -0.111478 8 H -0.013289 0.024581 -0.009469 0.013196 -0.053743 -0.083171 9 C 0.001574 -0.048698 0.017144 -0.007544 0.044836 0.013890 10 H -0.001293 -0.008465 0.000025 0.000967 -0.039754 -0.002678 11 H 0.002370 0.004015 -0.014991 0.000560 -0.040404 -0.000910 12 C -0.000654 -0.004499 -0.018509 0.005868 -0.038248 -0.004099 13 H -0.005324 0.006521 -0.003849 0.004472 0.002004 -0.001537 14 H 0.000539 0.001752 -0.001246 0.000006 0.000555 0.000482 15 H -0.000132 0.000397 -0.000361 0.000312 0.001057 -0.000136 16 O -0.003030 0.049144 0.018780 0.013969 -0.119899 -0.117585 17 O 0.000315 0.001182 -0.005051 -0.004575 -0.086520 -0.019853 18 O 0.000030 -0.004252 0.006947 -0.003468 0.057740 0.033137 19 O -0.000474 0.002615 -0.001799 0.002239 0.039675 -0.062362 20 H -0.000645 -0.001035 -0.000942 0.001051 0.014099 -0.013783 7 8 9 10 11 12 1 H 0.005823 -0.013289 0.001574 -0.001293 0.002370 -0.000654 2 C 0.063247 0.024581 -0.048698 -0.008465 0.004015 -0.004499 3 H -0.078142 -0.009469 0.017144 0.000025 -0.014991 -0.018509 4 H 0.030765 0.013196 -0.007544 0.000967 0.000560 0.005868 5 C -0.199850 -0.053743 0.044836 -0.039754 -0.040404 -0.038248 6 H -0.111478 -0.083171 0.013890 -0.002678 -0.000910 -0.004099 7 C 6.179649 0.301428 -0.321331 -0.122557 0.027380 0.051746 8 H 0.301428 0.528304 -0.025008 0.008003 -0.003294 -0.001796 9 C -0.321331 -0.025008 5.860242 0.469999 0.407729 -0.067373 10 H -0.122557 0.008003 0.469999 0.604948 -0.050238 -0.105695 11 H 0.027380 -0.003294 0.407729 -0.050238 0.477898 -0.002976 12 C 0.051746 -0.001796 -0.067373 -0.105695 -0.002976 5.915545 13 H -0.027218 0.000178 0.024842 0.016185 -0.010517 0.308055 14 H 0.000607 -0.011842 0.009510 -0.022500 0.007043 0.422730 15 H 0.014081 -0.000233 -0.048361 -0.021988 0.002803 0.468389 16 O 0.099037 0.010396 0.022569 0.017862 -0.010729 -0.002662 17 O 0.037370 0.005173 -0.008284 -0.000902 0.002793 0.001324 18 O -0.382925 -0.021056 0.093088 0.053119 -0.008573 0.018965 19 O -0.055336 0.000457 -0.022823 -0.016914 0.002800 0.002555 20 H 0.010004 0.007755 0.000229 -0.001173 -0.000107 0.000981 13 14 15 16 17 18 1 H -0.005324 0.000539 -0.000132 -0.003030 0.000315 0.000030 2 C 0.006521 0.001752 0.000397 0.049144 0.001182 -0.004252 3 H -0.003849 -0.001246 -0.000361 0.018780 -0.005051 0.006947 4 H 0.004472 0.000006 0.000312 0.013969 -0.004575 -0.003468 5 C 0.002004 0.000555 0.001057 -0.119899 -0.086520 0.057740 6 H -0.001537 0.000482 -0.000136 -0.117585 -0.019853 0.033137 7 C -0.027218 0.000607 0.014081 0.099037 0.037370 -0.382925 8 H 0.000178 -0.011842 -0.000233 0.010396 0.005173 -0.021056 9 C 0.024842 0.009510 -0.048361 0.022569 -0.008284 0.093088 10 H 0.016185 -0.022500 -0.021988 0.017862 -0.000902 0.053119 11 H -0.010517 0.007043 0.002803 -0.010729 0.002793 -0.008573 12 C 0.308055 0.422730 0.468389 -0.002662 0.001324 0.018965 13 H 0.387550 -0.013021 -0.018616 0.001138 0.000160 0.000016 14 H -0.013021 0.378041 0.017336 -0.000179 0.000121 -0.000898 15 H -0.018616 0.017336 0.374304 -0.000852 -0.000007 -0.000464 16 O 0.001138 -0.000179 -0.000852 8.569134 -0.242379 -0.005010 17 O 0.000160 0.000121 -0.000007 -0.242379 8.699343 -0.019212 18 O 0.000016 -0.000898 -0.000464 -0.005010 -0.019212 8.823897 19 O 0.000207 0.000618 0.000039 0.003596 -0.003802 -0.169113 20 H 0.000267 -0.000108 0.000062 -0.007309 0.005276 0.016467 19 20 1 H -0.000474 -0.000645 2 C 0.002615 -0.001035 3 H -0.001799 -0.000942 4 H 0.002239 0.001051 5 C 0.039675 0.014099 6 H -0.062362 -0.013783 7 C -0.055336 0.010004 8 H 0.000457 0.007755 9 C -0.022823 0.000229 10 H -0.016914 -0.001173 11 H 0.002800 -0.000107 12 C 0.002555 0.000981 13 H 0.000207 0.000267 14 H 0.000618 -0.000108 15 H 0.000039 0.000062 16 O 0.003596 -0.007309 17 O -0.003802 0.005276 18 O -0.169113 0.016467 19 O 8.533847 0.181289 20 H 0.181289 0.517723 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.007163 -0.020359 0.010389 -0.020712 0.020275 0.011774 2 C -0.020359 0.104547 -0.037443 0.070698 -0.082679 -0.084875 3 H 0.010389 -0.037443 0.010651 -0.025793 0.036369 0.012770 4 H -0.020712 0.070698 -0.025793 0.092668 -0.094880 -0.052788 5 C 0.020275 -0.082679 0.036369 -0.094880 0.086652 0.023748 6 H 0.011774 -0.084875 0.012770 -0.052788 0.023748 0.181014 7 C -0.003300 0.021967 -0.002199 0.006196 0.017088 -0.035273 8 H -0.003085 0.011555 -0.003610 0.005429 -0.006057 -0.022188 9 C -0.000062 -0.003092 0.002332 -0.000328 -0.002111 0.006357 10 H 0.000067 0.000937 0.000337 0.000050 0.001783 0.001633 11 H -0.000168 -0.000177 0.000137 0.000009 -0.001939 -0.000087 12 C 0.000415 -0.000081 0.001212 -0.000443 -0.002334 0.000557 13 H -0.000938 0.001839 -0.001218 0.001143 -0.000400 -0.000681 14 H 0.000144 -0.000025 0.000078 -0.000082 -0.000769 0.000172 15 H 0.000079 0.000007 0.000075 -0.000048 0.000351 0.000055 16 O -0.001873 0.027543 -0.005558 0.030125 -0.021644 -0.039061 17 O 0.000113 -0.007615 -0.000073 -0.004372 -0.004575 0.016605 18 O -0.000070 -0.000497 -0.000240 0.000171 -0.002560 0.000422 19 O 0.000011 -0.000117 0.000091 -0.000136 0.001169 0.000209 20 H -0.000109 0.000909 0.000014 0.000239 0.000028 -0.005530 7 8 9 10 11 12 1 H -0.003300 -0.003085 -0.000062 0.000067 -0.000168 0.000415 2 C 0.021967 0.011555 -0.003092 0.000937 -0.000177 -0.000081 3 H -0.002199 -0.003610 0.002332 0.000337 0.000137 0.001212 4 H 0.006196 0.005429 -0.000328 0.000050 0.000009 -0.000443 5 C 0.017088 -0.006057 -0.002111 0.001783 -0.001939 -0.002334 6 H -0.035273 -0.022188 0.006357 0.001633 -0.000087 0.000557 7 C 0.014128 0.013289 -0.009462 -0.008833 0.005315 -0.000347 8 H 0.013289 0.018284 -0.007271 -0.004006 0.000349 -0.000865 9 C -0.009462 -0.007271 0.008474 0.003170 -0.002415 0.000843 10 H -0.008833 -0.004006 0.003170 0.004320 0.000940 0.001062 11 H 0.005315 0.000349 -0.002415 0.000940 -0.003705 -0.000761 12 C -0.000347 -0.000865 0.000843 0.001062 -0.000761 0.000237 13 H -0.001267 0.001721 -0.000334 0.000128 0.000677 -0.000685 14 H 0.000717 -0.001089 0.000566 0.000616 -0.000214 0.000077 15 H -0.000151 -0.000344 -0.000530 -0.000530 -0.000007 0.000771 16 O -0.021057 -0.004673 0.009028 0.002098 0.003455 0.000795 17 O 0.008088 0.003196 -0.003496 -0.002333 -0.000238 -0.000227 18 O -0.001283 0.000776 0.000602 -0.000434 -0.000213 -0.000129 19 O -0.000891 -0.000455 0.000144 0.000032 -0.000006 0.000036 20 H 0.002715 0.001217 -0.000322 -0.000238 -0.000060 -0.000017 13 14 15 16 17 18 1 H -0.000938 0.000144 0.000079 -0.001873 0.000113 -0.000070 2 C 0.001839 -0.000025 0.000007 0.027543 -0.007615 -0.000497 3 H -0.001218 0.000078 0.000075 -0.005558 -0.000073 -0.000240 4 H 0.001143 -0.000082 -0.000048 0.030125 -0.004372 0.000171 5 C -0.000400 -0.000769 0.000351 -0.021644 -0.004575 -0.002560 6 H -0.000681 0.000172 0.000055 -0.039061 0.016605 0.000422 7 C -0.001267 0.000717 -0.000151 -0.021057 0.008088 -0.001283 8 H 0.001721 -0.001089 -0.000344 -0.004673 0.003196 0.000776 9 C -0.000334 0.000566 -0.000530 0.009028 -0.003496 0.000602 10 H 0.000128 0.000616 -0.000530 0.002098 -0.002333 -0.000434 11 H 0.000677 -0.000214 -0.000007 0.003455 -0.000238 -0.000213 12 C -0.000685 0.000077 0.000771 0.000795 -0.000227 -0.000129 13 H 0.001611 0.000156 -0.001345 -0.000280 0.000076 0.000023 14 H 0.000156 -0.000494 0.000278 0.000162 -0.000050 -0.000121 15 H -0.001345 0.000278 0.001227 0.000035 -0.000010 0.000013 16 O -0.000280 0.000162 0.000035 0.458407 -0.150370 0.003679 17 O 0.000076 -0.000050 -0.000010 -0.150370 0.849576 -0.002254 18 O 0.000023 -0.000121 0.000013 0.003679 -0.002254 0.010087 19 O 0.000008 0.000013 -0.000003 -0.000258 -0.000002 0.000124 20 H 0.000009 -0.000008 0.000000 -0.001253 0.000788 -0.000463 19 20 1 H 0.000011 -0.000109 2 C -0.000117 0.000909 3 H 0.000091 0.000014 4 H -0.000136 0.000239 5 C 0.001169 0.000028 6 H 0.000209 -0.005530 7 C -0.000891 0.002715 8 H -0.000455 0.001217 9 C 0.000144 -0.000322 10 H 0.000032 -0.000238 11 H -0.000006 -0.000060 12 C 0.000036 -0.000017 13 H 0.000008 0.000009 14 H 0.000013 -0.000008 15 H -0.000003 0.000000 16 O -0.000258 -0.001253 17 O -0.000002 0.000788 18 O 0.000124 -0.000463 19 O -0.001139 -0.000333 20 H -0.000333 0.001738 Mulliken charges and spin densities: 1 2 1 H 0.316784 -0.000245 2 C -1.124920 0.003043 3 H 0.338436 -0.001680 4 H 0.104766 0.007145 5 C 0.598508 -0.032488 6 H 0.463772 0.014834 7 C 0.477699 0.005438 8 H 0.323428 0.002175 9 C -0.416229 0.002096 10 H 0.223050 0.000799 11 H 0.207349 0.000893 12 C -0.949646 0.000115 13 H 0.328487 0.000244 14 H 0.210456 0.000125 15 H 0.212372 -0.000076 16 O -0.295993 0.289298 17 O -0.362472 0.702827 18 O -0.488435 0.007634 19 O -0.437312 -0.001502 20 H 0.269899 -0.000675 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.364934 0.008262 5 C 1.062280 -0.017654 7 C 0.801127 0.007613 9 C 0.014170 0.003789 12 C -0.198331 0.000408 16 O -0.295993 0.289298 17 O -0.362472 0.702827 18 O -0.488435 0.007634 19 O -0.167413 -0.002177 Electronic spatial extent (au): = 1319.9578 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5120 Y= 2.0268 Z= 1.4445 Tot= 3.5362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5504 YY= -58.1176 ZZ= -55.6099 XY= 0.7294 XZ= 2.3168 YZ= 3.6675 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2089 YY= -2.3583 ZZ= 0.1494 XY= 0.7294 XZ= 2.3168 YZ= 3.6675 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.0948 YYY= 10.1736 ZZZ= -1.6983 XYY= -1.0145 XXY= -6.7197 XXZ= 2.2138 XZZ= 0.2768 YZZ= -0.2030 YYZ= -0.4597 XYZ= 4.6150 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -869.3555 YYYY= -558.3882 ZZZZ= -228.4447 XXXY= -17.4205 XXXZ= 16.7691 YYYX= 12.3002 YYYZ= 4.0937 ZZZX= -2.6029 ZZZY= -3.6066 XXYY= -241.2967 XXZZ= -188.3436 YYZZ= -131.4983 XXYZ= 5.3315 YYXZ= -4.0788 ZZXY= 0.9982 N-N= 5.089005982004D+02 E-N=-2.184326451199D+03 KE= 4.946862476046D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00011 -0.48946 -0.17465 -0.16327 2 C(13) 0.00159 1.78671 0.63754 0.59598 3 H(1) -0.00013 -0.60034 -0.21422 -0.20025 4 H(1) -0.00012 -0.54815 -0.19559 -0.18284 5 C(13) -0.00979 -11.00977 -3.92856 -3.67247 6 H(1) 0.00202 9.04907 3.22893 3.01844 7 C(13) 0.00839 9.43400 3.36628 3.14684 8 H(1) 0.00132 5.91947 2.11221 1.97452 9 C(13) 0.00002 0.01895 0.00676 0.00632 10 H(1) -0.00001 -0.03491 -0.01245 -0.01164 11 H(1) -0.00003 -0.12526 -0.04470 -0.04178 12 C(13) -0.00006 -0.06703 -0.02392 -0.02236 13 H(1) 0.00000 -0.00822 -0.00293 -0.00274 14 H(1) 0.00006 0.27254 0.09725 0.09091 15 H(1) 0.00000 0.01013 0.00361 0.00338 16 O(17) 0.04124 -25.00036 -8.92075 -8.33922 17 O(17) 0.03987 -24.16654 -8.62322 -8.06109 18 O(17) 0.00078 -0.47001 -0.16771 -0.15678 19 O(17) 0.00010 -0.06313 -0.02253 -0.02106 20 H(1) 0.00022 1.00126 0.35727 0.33398 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001041 -0.002018 0.000977 2 Atom 0.005572 -0.004207 -0.001365 3 Atom 0.005317 -0.002142 -0.003175 4 Atom -0.001234 0.000904 0.000330 5 Atom 0.000328 -0.003674 0.003346 6 Atom -0.006888 -0.009057 0.015945 7 Atom -0.000883 0.014480 -0.013597 8 Atom 0.000165 -0.001769 0.001604 9 Atom 0.004425 -0.001021 -0.003404 10 Atom 0.001942 0.000190 -0.002133 11 Atom 0.007797 -0.003839 -0.003959 12 Atom 0.002279 -0.001018 -0.001261 13 Atom 0.002313 -0.001223 -0.001090 14 Atom 0.001355 -0.000556 -0.000799 15 Atom 0.001619 -0.000735 -0.000884 16 Atom -0.352019 0.593763 -0.241744 17 Atom -0.647083 1.192595 -0.545512 18 Atom -0.005055 0.015977 -0.010922 19 Atom -0.005450 0.000968 0.004482 20 Atom -0.009685 0.008386 0.001299 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001069 -0.003330 0.000979 2 Atom -0.005309 -0.007420 0.003276 3 Atom -0.004156 -0.002825 0.001404 4 Atom -0.004017 -0.003979 0.005129 5 Atom 0.001994 -0.013879 -0.002845 6 Atom -0.000210 -0.008321 -0.002729 7 Atom 0.018849 -0.006358 -0.006966 8 Atom 0.002478 -0.003599 -0.002049 9 Atom 0.004041 -0.000505 -0.000689 10 Atom 0.003203 0.000717 0.000555 11 Atom 0.003367 0.003312 0.000771 12 Atom 0.001037 -0.000510 -0.000293 13 Atom 0.000169 -0.000872 -0.000063 14 Atom 0.000924 -0.000591 -0.000292 15 Atom 0.000599 0.000125 0.000019 16 Atom 0.849128 0.478474 0.860881 17 Atom 1.544692 0.919282 1.592678 18 Atom 0.029158 -0.016278 -0.025918 19 Atom -0.002037 -0.000960 -0.002053 20 Atom -0.003192 0.002762 -0.014296 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0024 -1.271 -0.454 -0.424 0.5838 0.7239 0.3677 1 H(1) Bbb -0.0023 -1.211 -0.432 -0.404 -0.4189 0.6565 -0.6274 Bcc 0.0047 2.483 0.886 0.828 0.6955 -0.2122 -0.6865 Baa -0.0065 -0.877 -0.313 -0.293 0.3840 0.9227 -0.0335 2 C(13) Bbb -0.0061 -0.815 -0.291 -0.272 0.4749 -0.1662 0.8642 Bcc 0.0126 1.692 0.604 0.564 0.7918 -0.3478 -0.5020 Baa -0.0042 -2.219 -0.792 -0.740 -0.0579 -0.6482 0.7592 3 H(1) Bbb -0.0039 -2.080 -0.742 -0.694 0.4751 0.6510 0.5920 Bcc 0.0081 4.299 1.534 1.434 0.8780 -0.3950 -0.2703 Baa -0.0046 -2.447 -0.873 -0.816 0.4343 -0.4245 0.7945 4 H(1) Bbb -0.0043 -2.305 -0.822 -0.769 0.7578 0.6490 -0.0675 Bcc 0.0089 4.751 1.695 1.585 -0.4870 0.6313 0.6036 Baa -0.0121 -1.630 -0.582 -0.544 0.7391 0.0516 0.6716 5 C(13) Bbb -0.0042 -0.570 -0.203 -0.190 -0.1517 0.9842 0.0914 Bcc 0.0164 2.200 0.785 0.734 -0.6563 -0.1695 0.7352 Baa -0.0105 -5.600 -1.998 -1.868 0.7032 0.6498 0.2884 6 H(1) Bbb -0.0084 -4.476 -1.597 -1.493 -0.6420 0.7547 -0.1349 Bcc 0.0189 10.076 3.595 3.361 -0.3053 -0.0903 0.9480 Baa -0.0163 -2.188 -0.781 -0.730 0.4729 -0.0912 0.8764 7 C(13) Bbb -0.0129 -1.729 -0.617 -0.577 0.6877 -0.5836 -0.4318 Bcc 0.0292 3.917 1.398 1.307 0.5508 0.8069 -0.2132 Baa -0.0035 -1.878 -0.670 -0.627 -0.6581 0.7338 -0.1688 8 H(1) Bbb -0.0023 -1.252 -0.447 -0.418 0.4463 0.5607 0.6974 Bcc 0.0059 3.130 1.117 1.044 -0.6064 -0.3837 0.6965 Baa -0.0037 -0.499 -0.178 -0.166 -0.2098 0.5255 0.8245 9 C(13) Bbb -0.0029 -0.392 -0.140 -0.131 -0.4284 0.7086 -0.5607 Bcc 0.0066 0.890 0.318 0.297 0.8789 0.4709 -0.0765 Baa -0.0023 -1.206 -0.430 -0.402 0.3128 -0.5791 0.7528 10 H(1) Bbb -0.0022 -1.200 -0.428 -0.400 -0.5309 0.5506 0.6442 Bcc 0.0045 2.407 0.859 0.803 0.7876 0.6012 0.1352 Baa -0.0049 -2.612 -0.932 -0.871 -0.3421 0.5191 0.7832 11 H(1) Bbb -0.0047 -2.487 -0.888 -0.830 -0.0689 0.8174 -0.5719 Bcc 0.0096 5.099 1.819 1.701 0.9371 0.2496 0.2439 Baa -0.0015 -0.197 -0.070 -0.066 -0.0863 0.6733 0.7343 12 C(13) Bbb -0.0012 -0.160 -0.057 -0.053 -0.3020 0.6847 -0.6633 Bcc 0.0027 0.357 0.127 0.119 0.9494 0.2790 -0.1443 Baa -0.0013 -0.697 -0.249 -0.232 0.2132 0.2731 0.9381 13 H(1) Bbb -0.0012 -0.654 -0.233 -0.218 -0.1088 0.9608 -0.2550 Bcc 0.0025 1.351 0.482 0.451 0.9709 0.0477 -0.2345 Baa -0.0010 -0.531 -0.189 -0.177 -0.0449 0.6170 0.7857 14 H(1) Bbb -0.0009 -0.477 -0.170 -0.159 -0.4358 0.6956 -0.5711 Bcc 0.0019 1.008 0.360 0.336 0.8989 0.3681 -0.2377 Baa -0.0009 -0.478 -0.171 -0.160 -0.1591 0.4890 0.8577 15 H(1) Bbb -0.0009 -0.465 -0.166 -0.155 -0.1767 0.8406 -0.5120 Bcc 0.0018 0.944 0.337 0.315 0.9713 0.2330 0.0473 Baa -0.8559 61.930 22.098 20.658 0.7899 -0.5803 0.1980 16 O(17) Bbb -0.7591 54.931 19.601 18.323 -0.4232 -0.2822 0.8610 Bcc 1.6150 -116.861 -41.699 -38.981 0.4437 0.7639 0.4685 Baa -1.5285 110.601 39.465 36.892 0.8968 -0.3523 -0.2678 17 O(17) Bbb -1.4907 107.867 38.490 35.981 0.0452 -0.5290 0.8474 Bcc 3.0192 -218.468 -77.955 -72.873 0.4402 0.7720 0.4585 Baa -0.0271 1.965 0.701 0.655 -0.3538 0.6458 0.6765 18 O(17) Bbb -0.0243 1.758 0.627 0.586 0.7849 -0.1884 0.5903 Bcc 0.0514 -3.723 -1.328 -1.242 0.5087 0.7399 -0.4402 Baa -0.0063 0.453 0.162 0.151 0.9413 0.3060 0.1426 19 O(17) Bbb 0.0008 -0.060 -0.021 -0.020 -0.3376 0.8557 0.3923 Bcc 0.0054 -0.393 -0.140 -0.131 -0.0020 -0.4174 0.9087 Baa -0.0104 -5.532 -1.974 -1.845 0.9102 -0.1418 -0.3892 20 H(1) Bbb -0.0098 -5.228 -1.865 -1.744 0.3899 0.6105 0.6894 Bcc 0.0202 10.760 3.839 3.589 -0.1398 0.7793 -0.6109 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002044128 0.000070870 -0.003357033 2 6 0.000351901 -0.001093913 0.000073929 3 1 0.002180137 -0.001485925 0.002079327 4 1 -0.001873386 -0.003575687 -0.000735211 5 6 0.001786329 0.000577980 -0.004943917 6 1 -0.002441220 -0.000032891 -0.001884824 7 6 0.003500552 -0.002604630 -0.001961815 8 1 0.000635221 0.001258946 -0.002904893 9 6 0.000099472 0.000108314 0.001331985 10 1 -0.000045970 0.003517783 0.002206241 11 1 -0.000568438 -0.002082580 0.003094457 12 6 0.000710254 0.000027909 -0.000343266 13 1 0.001173803 -0.002979456 -0.001710993 14 1 0.001414289 0.002885733 -0.002621925 15 1 0.003074027 0.000243021 0.002903242 16 8 0.013777515 -0.011107682 0.003576965 17 8 -0.019087191 0.009507862 0.003116975 18 8 0.006802912 0.004569908 0.012904869 19 8 -0.005149442 0.007363102 -0.016089852 20 1 -0.008384891 -0.005168662 0.005265738 ------------------------------------------------------------------- Cartesian Forces: Max 0.019087191 RMS 0.005301588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021529897 RMS 0.003946955 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00306 0.00480 0.00602 Eigenvalues --- 0.00766 0.01270 0.03296 0.03838 0.03875 Eigenvalues --- 0.04699 0.04751 0.04764 0.05331 0.05543 Eigenvalues --- 0.05578 0.05769 0.07770 0.07789 0.08517 Eigenvalues --- 0.12362 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17087 0.17110 Eigenvalues --- 0.19504 0.19688 0.21921 0.25000 0.25000 Eigenvalues --- 0.28211 0.28421 0.28986 0.30214 0.33570 Eigenvalues --- 0.34030 0.34099 0.34104 0.34146 0.34174 Eigenvalues --- 0.34200 0.34323 0.34335 0.34576 0.35740 Eigenvalues --- 0.37940 0.40715 0.51369 0.60687 RFO step: Lambda=-4.08099447D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06014463 RMS(Int)= 0.00240350 Iteration 2 RMS(Cart)= 0.00232739 RMS(Int)= 0.00003214 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00003213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06994 -0.00386 0.00000 -0.01115 -0.01115 2.05879 R2 2.06768 -0.00323 0.00000 -0.00931 -0.00931 2.05837 R3 2.06789 -0.00408 0.00000 -0.01176 -0.01176 2.05613 R4 2.87539 -0.00673 0.00000 -0.02198 -0.02198 2.85342 R5 2.06368 -0.00305 0.00000 -0.00871 -0.00871 2.05498 R6 2.91679 -0.00803 0.00000 -0.02806 -0.02806 2.88873 R7 2.77790 -0.00856 0.00000 -0.02367 -0.02367 2.75423 R8 2.08062 -0.00316 0.00000 -0.00929 -0.00929 2.07134 R9 2.91227 -0.00762 0.00000 -0.02643 -0.02643 2.88583 R10 2.70593 -0.00972 0.00000 -0.02363 -0.02363 2.68230 R11 2.07164 -0.00413 0.00000 -0.01198 -0.01198 2.05966 R12 2.07155 -0.00371 0.00000 -0.01074 -0.01074 2.06081 R13 2.90033 -0.00652 0.00000 -0.02217 -0.02217 2.87815 R14 2.07037 -0.00355 0.00000 -0.01027 -0.01027 2.06010 R15 2.07279 -0.00411 0.00000 -0.01193 -0.01193 2.06086 R16 2.07084 -0.00423 0.00000 -0.01223 -0.01223 2.05861 R17 2.50401 -0.02153 0.00000 -0.03524 -0.03524 2.46877 R18 2.74452 -0.01742 0.00000 -0.04544 -0.04544 2.69908 R19 1.85209 -0.01113 0.00000 -0.02150 -0.02150 1.83058 A1 1.89259 0.00060 0.00000 0.00096 0.00092 1.89351 A2 1.88879 0.00062 0.00000 0.00531 0.00532 1.89410 A3 1.91829 -0.00073 0.00000 -0.00513 -0.00515 1.91314 A4 1.89081 0.00075 0.00000 0.00577 0.00577 1.89658 A5 1.94900 -0.00105 0.00000 -0.00716 -0.00718 1.94182 A6 1.92299 -0.00011 0.00000 0.00078 0.00078 1.92377 A7 1.93404 0.00114 0.00000 0.00785 0.00786 1.94191 A8 2.00656 -0.00314 0.00000 -0.02036 -0.02038 1.98618 A9 1.84915 0.00068 0.00000 -0.00092 -0.00101 1.84814 A10 1.90068 0.00082 0.00000 0.00532 0.00533 1.90601 A11 1.84684 -0.00020 0.00000 0.00938 0.00935 1.85619 A12 1.91952 0.00092 0.00000 0.00092 0.00080 1.92032 A13 1.85669 0.00083 0.00000 -0.00005 -0.00016 1.85653 A14 2.02217 -0.00310 0.00000 -0.01834 -0.01838 2.00379 A15 1.94530 0.00053 0.00000 0.00361 0.00366 1.94896 A16 1.93058 0.00043 0.00000 -0.00197 -0.00209 1.92849 A17 1.89195 -0.00026 0.00000 0.00908 0.00907 1.90101 A18 1.81506 0.00167 0.00000 0.00936 0.00938 1.82444 A19 1.86268 0.00041 0.00000 0.00371 0.00375 1.86644 A20 1.91833 0.00045 0.00000 -0.00382 -0.00391 1.91442 A21 1.98858 -0.00199 0.00000 -0.01098 -0.01103 1.97755 A22 1.85218 -0.00005 0.00000 0.00655 0.00656 1.85874 A23 1.90183 0.00099 0.00000 0.00976 0.00978 1.91161 A24 1.93380 0.00034 0.00000 -0.00343 -0.00353 1.93026 A25 1.96216 -0.00091 0.00000 -0.00634 -0.00635 1.95582 A26 1.93639 -0.00057 0.00000 -0.00367 -0.00368 1.93271 A27 1.92599 -0.00002 0.00000 0.00082 0.00082 1.92682 A28 1.88029 0.00060 0.00000 0.00195 0.00193 1.88222 A29 1.87660 0.00052 0.00000 0.00352 0.00353 1.88013 A30 1.87926 0.00048 0.00000 0.00438 0.00438 1.88364 A31 1.96515 -0.00229 0.00000 -0.00900 -0.00900 1.95615 A32 1.91068 -0.00357 0.00000 -0.01406 -0.01406 1.89663 A33 1.73738 -0.00076 0.00000 -0.00462 -0.00462 1.73276 D1 -1.17518 0.00014 0.00000 0.00110 0.00112 -1.17406 D2 0.98910 -0.00026 0.00000 -0.00104 -0.00106 0.98804 D3 3.11269 -0.00056 0.00000 -0.01323 -0.01320 3.09950 D4 3.00682 0.00055 0.00000 0.00802 0.00802 3.01484 D5 -1.11208 0.00016 0.00000 0.00588 0.00583 -1.10625 D6 1.01151 -0.00014 0.00000 -0.00631 -0.00630 1.00520 D7 0.90471 0.00037 0.00000 0.00494 0.00495 0.90966 D8 3.06900 -0.00002 0.00000 0.00279 0.00276 3.07176 D9 -1.09059 -0.00032 0.00000 -0.00940 -0.00937 -1.09997 D10 -1.16227 0.00030 0.00000 0.00311 0.00311 -1.15916 D11 0.99125 -0.00057 0.00000 -0.01181 -0.01178 0.97947 D12 3.06191 -0.00017 0.00000 -0.00974 -0.00973 3.05218 D13 1.01955 0.00014 0.00000 0.00270 0.00269 1.02224 D14 -3.11012 -0.00073 0.00000 -0.01221 -0.01220 -3.12232 D15 -1.03946 -0.00033 0.00000 -0.01015 -0.01015 -1.04961 D16 3.03597 0.00088 0.00000 0.01747 0.01745 3.05342 D17 -1.09370 0.00000 0.00000 0.00256 0.00256 -1.09114 D18 0.97696 0.00040 0.00000 0.00462 0.00461 0.98157 D19 2.69038 0.00133 0.00000 0.00145 0.00148 2.69186 D20 0.63592 -0.00020 0.00000 -0.01151 -0.01150 0.62442 D21 -1.41426 -0.00152 0.00000 -0.02347 -0.02350 -1.43776 D22 2.47473 0.00049 0.00000 0.03510 0.03506 2.50979 D23 0.47354 0.00011 0.00000 0.02732 0.02730 0.50085 D24 -1.70863 0.00081 0.00000 0.04320 0.04315 -1.66548 D25 -1.69411 -0.00033 0.00000 0.02003 0.02005 -1.67406 D26 2.58789 -0.00071 0.00000 0.01225 0.01229 2.60018 D27 0.40572 -0.00001 0.00000 0.02813 0.02813 0.43385 D28 0.33376 0.00047 0.00000 0.03476 0.03478 0.36853 D29 -1.66743 0.00010 0.00000 0.02698 0.02701 -1.64041 D30 2.43358 0.00079 0.00000 0.04287 0.04286 2.47644 D31 1.00544 0.00132 0.00000 0.01544 0.01545 1.02088 D32 -1.03224 0.00016 0.00000 0.00793 0.00795 -1.02429 D33 -3.08701 -0.00106 0.00000 0.00130 0.00128 -3.08573 D34 1.06756 -0.00030 0.00000 -0.00877 -0.00874 1.05882 D35 -1.03931 -0.00004 0.00000 -0.00431 -0.00429 -1.04360 D36 -3.12073 -0.00026 0.00000 -0.00795 -0.00793 -3.12865 D37 -3.13792 -0.00036 0.00000 -0.00428 -0.00428 3.14099 D38 1.03839 -0.00010 0.00000 0.00019 0.00017 1.03857 D39 -1.04302 -0.00032 0.00000 -0.00346 -0.00347 -1.04648 D40 -1.10635 0.00036 0.00000 0.00751 0.00750 -1.09885 D41 3.06996 0.00062 0.00000 0.01197 0.01196 3.08191 D42 0.98855 0.00040 0.00000 0.00833 0.00832 0.99686 D43 -1.73769 0.00150 0.00000 0.14804 0.14804 -1.58965 Item Value Threshold Converged? Maximum Force 0.021530 0.000450 NO RMS Force 0.003947 0.000300 NO Maximum Displacement 0.214734 0.001800 NO RMS Displacement 0.060122 0.001200 NO Predicted change in Energy=-2.129654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.178183 1.683989 1.717284 2 6 0 -0.615288 1.932590 0.818239 3 1 0 -1.320545 2.113652 0.008126 4 1 0 -0.054944 2.846789 1.002968 5 6 0 0.327005 0.801863 0.481296 6 1 0 1.109122 0.703779 1.230436 7 6 0 -0.368283 -0.547461 0.300541 8 1 0 -0.765998 -0.824238 1.283731 9 6 0 -1.478170 -0.560974 -0.748294 10 1 0 -1.437337 -1.532141 -1.241350 11 1 0 -1.267756 0.184935 -1.515501 12 6 0 -2.866368 -0.346975 -0.159395 13 1 0 -2.952933 0.615150 0.345842 14 1 0 -3.103046 -1.127216 0.564850 15 1 0 -3.620863 -0.378307 -0.944561 16 8 0 0.990866 1.191037 -0.756470 17 8 0 2.161159 0.624822 -0.885060 18 8 0 0.539074 -1.551301 -0.128104 19 8 0 1.584116 -1.665996 0.838721 20 1 0 2.213585 -1.031988 0.464305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089465 0.000000 3 H 1.768077 1.089245 0.000000 4 H 1.767489 1.088057 1.768882 0.000000 5 C 2.138084 1.509964 2.158495 2.144702 0.000000 6 H 2.535665 2.157191 3.063506 2.449343 1.087447 7 C 2.764502 2.545521 2.841449 3.480304 1.528651 8 H 2.578578 2.799910 3.250521 3.749782 2.117254 9 C 3.347973 3.068624 2.783998 4.087216 2.574465 10 H 4.377690 4.113641 3.855728 5.111066 3.395289 11 H 3.564559 2.987701 2.458491 3.859930 2.628889 12 C 3.239862 3.349560 2.910725 4.410818 3.453686 13 H 2.484553 2.724590 2.241484 3.716230 3.288039 14 H 3.596675 3.951653 3.740384 5.027483 3.936188 15 H 4.159947 4.181051 3.522632 5.187474 4.360221 16 O 3.326746 2.368405 2.603545 2.632652 1.457475 17 O 4.364085 3.510006 3.890586 3.662362 2.293990 18 O 4.101406 3.790200 4.112010 4.579888 2.440025 19 O 4.429963 4.217538 4.838666 4.804032 2.792564 20 H 4.522232 4.112969 4.753234 4.525626 2.631061 6 7 8 9 10 6 H 0.000000 7 C 2.147798 0.000000 8 H 2.419453 1.096105 0.000000 9 C 3.494146 1.527116 2.169244 0.000000 10 H 4.194463 2.118938 2.707002 1.089925 0.000000 11 H 3.668640 2.154870 3.017597 1.090533 1.747074 12 C 4.340535 2.547973 2.592672 1.523054 2.148809 13 H 4.158203 2.834454 2.781035 2.180672 3.070354 14 H 4.640895 2.808006 2.463813 2.164532 2.490163 15 H 5.317357 3.486856 3.648889 2.159403 2.487409 16 O 2.049195 2.446821 3.363083 3.027499 3.680622 17 O 2.363967 3.029518 3.920674 3.830083 4.210535 18 O 2.693691 1.419411 2.055508 2.331235 2.268454 19 O 2.448448 2.313573 2.535671 3.621779 3.670666 20 H 2.195377 2.632039 3.097182 3.914244 4.060621 11 12 13 14 15 11 H 0.000000 12 C 2.162756 0.000000 13 H 2.547451 1.090157 0.000000 14 H 3.068858 1.090561 1.762481 0.000000 15 H 2.486026 1.089371 1.760178 1.762759 0.000000 16 O 2.586454 4.195264 4.135250 4.886747 4.875065 17 O 3.514031 5.171751 5.260147 5.734434 5.868696 18 O 2.864266 3.612259 4.136695 3.731631 4.398590 19 O 4.135394 4.747933 5.102095 4.725968 5.650668 20 H 4.185722 5.163736 5.424022 5.318434 6.037631 16 17 18 19 20 16 O 0.000000 17 O 1.306415 0.000000 18 O 2.849452 2.817739 0.000000 19 O 3.325540 2.924423 1.428292 0.000000 20 H 2.815524 2.137418 1.850574 0.968703 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.228149 1.635169 1.736596 2 6 0 -0.665901 1.909572 0.844679 3 1 0 -1.370277 2.083888 0.032322 4 1 0 -0.129623 2.834821 1.045152 5 6 0 0.306309 0.807101 0.499201 6 1 0 1.085846 0.718445 1.252197 7 6 0 -0.354085 -0.556495 0.296079 8 1 0 -0.751041 -0.856093 1.272865 9 6 0 -1.456607 -0.583516 -0.760236 10 1 0 -1.388531 -1.546726 -1.265735 11 1 0 -1.259916 0.177519 -1.516146 12 6 0 -2.853407 -0.411802 -0.177863 13 1 0 -2.967052 0.541076 0.339391 14 1 0 -3.075227 -1.207233 0.534463 15 1 0 -3.601886 -0.451347 -0.968397 16 8 0 0.968150 1.229029 -0.728877 17 8 0 2.152940 0.693718 -0.857078 18 8 0 0.580632 -1.531773 -0.139656 19 8 0 1.622037 -1.633423 0.832539 20 1 0 2.237930 -0.979100 0.470706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9472895 1.3446043 0.9958688 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 514.9447716345 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 = 514.9317755838 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p72.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.008305 0.002058 -0.012882 Ang= -1.77 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862684209 A.U. after 16 cycles NFock= 16 Conv=0.10D-07 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000112002 0.000392287 -0.000080360 2 6 0.000195477 0.001125590 0.001648729 3 1 0.000707757 0.000378690 0.000269606 4 1 -0.000261700 0.000117923 0.000095050 5 6 -0.000866548 0.002682288 -0.002898613 6 1 -0.000008085 0.001151519 0.000206682 7 6 0.000143917 -0.003272571 -0.002859488 8 1 0.000093254 -0.000455624 0.000221846 9 6 -0.000641597 0.000661815 0.000244079 10 1 -0.000266517 0.000119871 0.000086042 11 1 0.000002081 -0.000380636 -0.000496844 12 6 -0.001047776 -0.000092542 -0.000508657 13 1 -0.000682325 -0.001020614 -0.000279478 14 1 -0.000171172 0.000037381 0.000050659 15 1 -0.000276727 0.000012900 0.000284321 16 8 0.004591934 -0.003484317 0.002210713 17 8 -0.003577508 0.001764071 0.000210619 18 8 0.001310588 0.000868679 0.005963663 19 8 -0.002382441 0.001442244 -0.004824877 20 1 0.003249391 -0.002048952 0.000456309 ------------------------------------------------------------------- Cartesian Forces: Max 0.005963663 RMS 0.001753735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009317010 RMS 0.001620373 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.48D-03 DEPred=-2.13D-03 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2971D-01 Trust test= 6.95D-01 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00239 0.00306 0.00480 0.00759 Eigenvalues --- 0.00813 0.01284 0.03429 0.03950 0.03997 Eigenvalues --- 0.04737 0.04766 0.05095 0.05385 0.05558 Eigenvalues --- 0.05643 0.05798 0.07600 0.07649 0.08405 Eigenvalues --- 0.12276 0.15648 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16158 0.16815 0.16948 Eigenvalues --- 0.19532 0.20205 0.22025 0.23209 0.25095 Eigenvalues --- 0.28258 0.28726 0.29651 0.31122 0.33545 Eigenvalues --- 0.33886 0.34053 0.34103 0.34129 0.34184 Eigenvalues --- 0.34279 0.34302 0.34534 0.34837 0.35354 Eigenvalues --- 0.36912 0.41063 0.50908 0.56799 RFO step: Lambda=-2.21327263D-03 EMin= 2.27826781D-03 Quartic linear search produced a step of -0.22466. Iteration 1 RMS(Cart)= 0.07641078 RMS(Int)= 0.01495139 Iteration 2 RMS(Cart)= 0.02460143 RMS(Int)= 0.00179630 Iteration 3 RMS(Cart)= 0.00168453 RMS(Int)= 0.00000863 Iteration 4 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000804 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05879 -0.00010 0.00250 -0.00990 -0.00739 2.05140 R2 2.05837 -0.00060 0.00209 -0.00945 -0.00736 2.05102 R3 2.05613 -0.00002 0.00264 -0.01024 -0.00760 2.04853 R4 2.85342 0.00160 0.00494 -0.01490 -0.00996 2.84345 R5 2.05498 0.00003 0.00196 -0.00748 -0.00552 2.04946 R6 2.88873 0.00414 0.00630 -0.01281 -0.00651 2.88223 R7 2.75423 -0.00206 0.00532 -0.02507 -0.01975 2.73448 R8 2.07134 0.00028 0.00209 -0.00740 -0.00531 2.06603 R9 2.88583 0.00268 0.00594 -0.01553 -0.00959 2.87624 R10 2.68230 0.00073 0.00531 -0.01908 -0.01377 2.66853 R11 2.05966 -0.00016 0.00269 -0.01075 -0.00806 2.05160 R12 2.06081 0.00009 0.00241 -0.00911 -0.00670 2.05411 R13 2.87815 0.00166 0.00498 -0.01473 -0.00975 2.86840 R14 2.06010 -0.00097 0.00231 -0.01116 -0.00885 2.05125 R15 2.06086 0.00004 0.00268 -0.01026 -0.00758 2.05328 R16 2.05861 -0.00001 0.00275 -0.01064 -0.00789 2.05072 R17 2.46877 -0.00399 0.00792 -0.03571 -0.02779 2.44098 R18 2.69908 -0.00228 0.01021 -0.04413 -0.03393 2.66516 R19 1.83058 0.00059 0.00483 -0.01772 -0.01289 1.81769 A1 1.89351 -0.00010 -0.00021 0.00166 0.00146 1.89497 A2 1.89410 -0.00038 -0.00119 0.00293 0.00173 1.89584 A3 1.91314 0.00058 0.00116 -0.00086 0.00030 1.91345 A4 1.89658 -0.00036 -0.00130 0.00175 0.00045 1.89703 A5 1.94182 0.00002 0.00161 -0.00627 -0.00465 1.93717 A6 1.92377 0.00022 -0.00018 0.00103 0.00085 1.92463 A7 1.94191 -0.00168 -0.00177 -0.00566 -0.00742 1.93449 A8 1.98618 0.00271 0.00458 -0.00130 0.00325 1.98943 A9 1.84814 0.00056 0.00023 0.00846 0.00869 1.85682 A10 1.90601 -0.00035 -0.00120 0.00018 -0.00102 1.90499 A11 1.85619 -0.00022 -0.00210 -0.00328 -0.00535 1.85084 A12 1.92032 -0.00121 -0.00018 0.00173 0.00153 1.92185 A13 1.85653 -0.00085 0.00004 -0.00288 -0.00283 1.85370 A14 2.00379 0.00263 0.00413 -0.00290 0.00122 2.00501 A15 1.94896 0.00022 -0.00082 0.00691 0.00607 1.95503 A16 1.92849 -0.00060 0.00047 -0.00608 -0.00559 1.92290 A17 1.90101 0.00020 -0.00204 0.00210 0.00007 1.90108 A18 1.82444 -0.00166 -0.00211 0.00310 0.00098 1.82542 A19 1.86644 -0.00073 -0.00084 -0.00350 -0.00435 1.86209 A20 1.91442 -0.00067 0.00088 0.00086 0.00173 1.91615 A21 1.97755 0.00264 0.00248 0.00147 0.00394 1.98149 A22 1.85874 0.00027 -0.00147 0.00160 0.00014 1.85887 A23 1.91161 -0.00141 -0.00220 -0.00360 -0.00579 1.90582 A24 1.93026 -0.00026 0.00079 0.00293 0.00372 1.93399 A25 1.95582 0.00105 0.00143 0.00006 0.00149 1.95730 A26 1.93271 -0.00005 0.00083 -0.00385 -0.00302 1.92969 A27 1.92682 0.00033 -0.00019 0.00224 0.00205 1.92887 A28 1.88222 -0.00050 -0.00043 -0.00060 -0.00103 1.88118 A29 1.88013 -0.00062 -0.00079 0.00082 0.00002 1.88015 A30 1.88364 -0.00029 -0.00098 0.00146 0.00047 1.88412 A31 1.95615 0.00042 0.00202 -0.00648 -0.00446 1.95169 A32 1.89663 0.00932 0.00316 0.01708 0.02024 1.91686 A33 1.73276 0.00511 0.00104 0.02096 0.02200 1.75475 D1 -1.17406 -0.00040 -0.00025 -0.01618 -0.01645 -1.19051 D2 0.98804 -0.00012 0.00024 -0.02143 -0.02120 0.96684 D3 3.09950 0.00038 0.00297 -0.01426 -0.01128 3.08821 D4 3.01484 -0.00067 -0.00180 -0.01370 -0.01551 2.99932 D5 -1.10625 -0.00038 -0.00131 -0.01895 -0.02026 -1.12651 D6 1.00520 0.00012 0.00142 -0.01178 -0.01035 0.99486 D7 0.90966 -0.00038 -0.00111 -0.01248 -0.01360 0.89607 D8 3.07176 -0.00009 -0.00062 -0.01772 -0.01834 3.05342 D9 -1.09997 0.00040 0.00211 -0.01055 -0.00843 -1.10840 D10 -1.15916 0.00017 -0.00070 -0.05844 -0.05914 -1.21830 D11 0.97947 0.00047 0.00265 -0.07019 -0.06755 0.91191 D12 3.05218 0.00032 0.00219 -0.06303 -0.06084 2.99134 D13 1.02224 -0.00032 -0.00060 -0.06672 -0.06732 0.95492 D14 -3.12232 -0.00002 0.00274 -0.07846 -0.07573 3.08514 D15 -1.04961 -0.00016 0.00228 -0.07130 -0.06902 -1.11863 D16 3.05342 -0.00148 -0.00392 -0.06958 -0.07350 2.97992 D17 -1.09114 -0.00118 -0.00058 -0.08133 -0.08191 -1.17305 D18 0.98157 -0.00132 -0.00104 -0.07417 -0.07519 0.90637 D19 2.69186 -0.00152 -0.00033 -0.01017 -0.01052 2.68134 D20 0.62442 0.00024 0.00258 -0.00621 -0.00362 0.62080 D21 -1.43776 0.00142 0.00528 -0.00547 -0.00017 -1.43793 D22 2.50979 -0.00010 -0.00788 -0.01116 -0.01903 2.49076 D23 0.50085 0.00032 -0.00613 -0.01160 -0.01773 0.48312 D24 -1.66548 -0.00074 -0.00969 -0.01715 -0.02683 -1.69232 D25 -1.67406 0.00018 -0.00450 -0.02155 -0.02606 -1.70012 D26 2.60018 0.00060 -0.00276 -0.02199 -0.02476 2.57542 D27 0.43385 -0.00046 -0.00632 -0.02754 -0.03386 0.39999 D28 0.36853 -0.00078 -0.00781 -0.02031 -0.02813 0.34040 D29 -1.64041 -0.00037 -0.00607 -0.02075 -0.02682 -1.66724 D30 2.47644 -0.00143 -0.00963 -0.02630 -0.03593 2.44052 D31 1.02088 -0.00176 -0.00347 -0.03199 -0.03547 0.98542 D32 -1.02429 -0.00097 -0.00179 -0.03383 -0.03563 -1.05991 D33 -3.08573 0.00050 -0.00029 -0.02942 -0.02969 -3.11542 D34 1.05882 0.00033 0.00196 0.00297 0.00493 1.06375 D35 -1.04360 0.00029 0.00096 0.00637 0.00733 -1.03627 D36 -3.12865 0.00047 0.00178 0.00557 0.00736 -3.12130 D37 3.14099 0.00014 0.00096 -0.00300 -0.00204 3.13895 D38 1.03857 0.00010 -0.00004 0.00039 0.00036 1.03893 D39 -1.04648 0.00028 0.00078 -0.00040 0.00038 -1.04610 D40 -1.09885 -0.00054 -0.00169 -0.00149 -0.00318 -1.10203 D41 3.08191 -0.00058 -0.00269 0.00191 -0.00078 3.08113 D42 0.99686 -0.00040 -0.00187 0.00111 -0.00076 0.99611 D43 -1.58965 -0.00472 -0.03326 -0.30349 -0.33675 -1.92639 Item Value Threshold Converged? Maximum Force 0.009317 0.000450 NO RMS Force 0.001620 0.000300 NO Maximum Displacement 0.449607 0.001800 NO RMS Displacement 0.091266 0.001200 NO Predicted change in Energy=-1.537534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.258380 1.725680 1.623649 2 6 0 -0.635161 1.962417 0.766923 3 1 0 -1.277786 2.140226 -0.089469 4 1 0 -0.082611 2.870143 0.981054 5 6 0 0.313444 0.824837 0.502054 6 1 0 1.046522 0.740779 1.296867 7 6 0 -0.373422 -0.523392 0.310341 8 1 0 -0.768256 -0.806748 1.289681 9 6 0 -1.486879 -0.532954 -0.727318 10 1 0 -1.427017 -1.488013 -1.240088 11 1 0 -1.298507 0.232006 -1.476250 12 6 0 -2.873181 -0.373159 -0.130131 13 1 0 -2.985066 0.568437 0.398201 14 1 0 -3.080499 -1.175001 0.573191 15 1 0 -3.628758 -0.407150 -0.908333 16 8 0 1.054111 1.179828 -0.689277 17 8 0 2.213703 0.611623 -0.720914 18 8 0 0.527737 -1.519300 -0.125751 19 8 0 1.598125 -1.628340 0.786081 20 1 0 2.317095 -1.269910 0.257097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085553 0.000000 3 H 1.762668 1.085353 0.000000 4 H 1.762145 1.084035 1.762738 0.000000 5 C 2.130757 1.504691 2.147595 2.137657 0.000000 6 H 2.527724 2.145063 3.046767 2.430817 1.084526 7 C 2.750682 2.540909 2.841229 3.471384 1.525208 8 H 2.600952 2.821217 3.293377 3.752985 2.110096 9 C 3.268132 3.030686 2.756168 4.058519 2.568291 10 H 4.307813 4.069471 3.809240 5.072911 3.378393 11 H 3.441227 2.909669 2.359002 3.804801 2.619832 12 C 3.176232 3.356837 2.977254 4.420523 3.462576 13 H 2.412961 2.757026 2.371318 3.749909 3.310091 14 H 3.582950 3.982537 3.831400 5.051424 3.939957 15 H 4.071682 4.169287 3.561844 5.185133 4.364395 16 O 3.315900 2.363599 2.592272 2.634257 1.447023 17 O 4.335142 3.486306 3.863398 3.642893 2.269822 18 O 4.096402 3.777770 4.080853 4.567795 2.436193 19 O 4.484484 4.228649 4.820742 4.806167 2.783731 20 H 4.860560 4.407229 4.967123 4.839705 2.909052 6 7 8 9 10 6 H 0.000000 7 C 2.141869 0.000000 8 H 2.385018 1.093294 0.000000 9 C 3.483941 1.522043 2.158626 0.000000 10 H 4.185935 2.108171 2.701447 1.085658 0.000000 11 H 3.667177 2.149026 3.001758 1.086990 1.740906 12 C 4.317551 2.542711 2.575767 1.517893 2.136889 13 H 4.134127 2.832048 2.756831 2.173573 3.056222 14 H 4.607192 2.796775 2.448557 2.154802 2.473855 15 H 5.295176 3.477915 3.629520 2.153193 2.475073 16 O 2.034107 2.436810 3.344216 3.064588 3.684666 17 O 2.334616 3.007484 3.866051 3.873552 4.234720 18 O 2.720466 1.412125 2.047138 2.322378 2.250287 19 O 2.485537 2.309597 2.555071 3.606592 3.643699 20 H 2.595833 2.792670 3.286357 3.997799 4.038256 11 12 13 14 15 11 H 0.000000 12 C 2.158207 0.000000 13 H 2.543862 1.085475 0.000000 14 H 3.058655 1.086551 1.754795 0.000000 15 H 2.482160 1.085196 1.753038 1.756444 0.000000 16 O 2.655655 4.260050 4.227453 4.922808 4.949318 17 O 3.612515 5.214902 5.318034 5.735443 5.933581 18 O 2.868116 3.588858 4.119825 3.691399 4.373302 19 O 4.119407 4.733656 5.097247 4.705355 5.628735 20 H 4.281685 5.281389 5.613586 5.407674 6.120110 16 17 18 19 20 16 O 0.000000 17 O 1.291709 0.000000 18 O 2.807120 2.781642 0.000000 19 O 3.218454 2.769008 1.410340 0.000000 20 H 2.914098 2.123054 1.846773 0.961881 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.297871 1.712820 1.589439 2 6 0 -0.679218 1.952002 0.730087 3 1 0 -1.324992 2.107156 -0.128339 4 1 0 -0.144853 2.872920 0.933792 5 6 0 0.291851 0.830499 0.478396 6 1 0 1.026217 0.770158 1.274174 7 6 0 -0.368070 -0.533212 0.302170 8 1 0 -0.757494 -0.813059 1.284680 9 6 0 -1.480810 -0.576811 -0.735386 10 1 0 -1.401857 -1.536332 -1.237123 11 1 0 -1.307433 0.183068 -1.493061 12 6 0 -2.870187 -0.437696 -0.140172 13 1 0 -3.000891 0.507511 0.377278 14 1 0 -3.061761 -1.235348 0.572320 15 1 0 -3.624710 -0.495629 -0.917983 16 8 0 1.025681 1.186385 -0.716892 17 8 0 2.196329 0.640978 -0.741907 18 8 0 0.552803 -1.515993 -0.122367 19 8 0 1.624874 -1.593269 0.790733 20 1 0 2.336747 -1.226753 0.257706 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0284779 1.3468310 0.9855105 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 517.4361123710 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 517.4231598269 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.39D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p72.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.009172 0.002971 0.002813 Ang= 1.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.860748068 A.U. after 17 cycles NFock= 17 Conv=0.46D-08 -V/T= 2.0053 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001470681 0.000121324 0.002050582 2 6 -0.000596503 0.000677105 0.000462369 3 1 -0.001793786 0.001183293 -0.001471825 4 1 0.001017264 0.002398328 0.000629548 5 6 0.000394724 0.001237005 0.002636673 6 1 0.001939264 -0.000908895 0.001097293 7 6 0.000598037 -0.000391009 0.000242698 8 1 -0.000899292 -0.000794213 0.002460770 9 6 -0.000323292 -0.000714224 -0.000479906 10 1 -0.000093922 -0.002291922 -0.001815412 11 1 0.000374062 0.001238178 -0.002244334 12 6 -0.000514489 0.000100003 -0.000278997 13 1 -0.000750817 0.002172365 0.001201956 14 1 -0.000868831 -0.001951635 0.001762444 15 1 -0.002177863 -0.000079854 -0.001747915 16 8 -0.005033757 0.003038156 -0.000728256 17 8 0.010368363 -0.000298344 -0.006479321 18 8 -0.003408821 -0.001829838 -0.005859985 19 8 0.001527756 -0.007621279 0.008026110 20 1 0.001712585 0.004715457 0.000535507 ------------------------------------------------------------------- Cartesian Forces: Max 0.010368363 RMS 0.002789297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018408414 RMS 0.003392797 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.94D-03 DEPred=-1.54D-03 R=-1.26D+00 Trust test=-1.26D+00 RLast= 4.19D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73786. Iteration 1 RMS(Cart)= 0.05948409 RMS(Int)= 0.00680864 Iteration 2 RMS(Cart)= 0.01070072 RMS(Int)= 0.00031333 Iteration 3 RMS(Cart)= 0.00032531 RMS(Int)= 0.00000180 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00244 0.00546 0.00000 0.00546 2.05685 R2 2.05102 0.00242 0.00543 0.00000 0.00543 2.05645 R3 2.04853 0.00265 0.00561 0.00000 0.00561 2.05414 R4 2.84345 0.00540 0.00735 0.00000 0.00735 2.85081 R5 2.04946 0.00219 0.00407 0.00000 0.00407 2.05353 R6 2.88223 0.00853 0.00480 0.00000 0.00480 2.88703 R7 2.73448 0.00934 0.01457 0.00000 0.01457 2.74905 R8 2.06603 0.00273 0.00392 0.00000 0.00392 2.06995 R9 2.87624 0.00565 0.00707 0.00000 0.00707 2.88332 R10 2.66853 0.00240 0.01016 0.00000 0.01016 2.67869 R11 2.05160 0.00287 0.00595 0.00000 0.00595 2.05755 R12 2.05411 0.00248 0.00494 0.00000 0.00494 2.05905 R13 2.86840 0.00433 0.00720 0.00000 0.00720 2.87560 R14 2.05125 0.00255 0.00653 0.00000 0.00653 2.05778 R15 2.05328 0.00275 0.00559 0.00000 0.00559 2.05887 R16 2.05072 0.00277 0.00582 0.00000 0.00582 2.05654 R17 2.44098 0.00960 0.02050 0.00000 0.02050 2.46148 R18 2.66516 0.00822 0.02503 0.00000 0.02503 2.69019 R19 1.81769 0.00274 0.00951 0.00000 0.00951 1.82720 A1 1.89497 -0.00070 -0.00108 0.00000 -0.00108 1.89390 A2 1.89584 -0.00059 -0.00128 0.00000 -0.00128 1.89456 A3 1.91345 0.00056 -0.00022 0.00000 -0.00022 1.91322 A4 1.89703 -0.00071 -0.00033 0.00000 -0.00033 1.89670 A5 1.93717 0.00125 0.00343 0.00000 0.00343 1.94060 A6 1.92463 0.00013 -0.00063 0.00000 -0.00063 1.92400 A7 1.93449 -0.00005 0.00547 0.00000 0.00547 1.93996 A8 1.98943 0.00011 -0.00240 0.00000 -0.00239 1.98704 A9 1.85682 -0.00359 -0.00641 0.00000 -0.00641 1.85042 A10 1.90499 -0.00044 0.00075 0.00000 0.00075 1.90574 A11 1.85084 0.00147 0.00395 0.00000 0.00394 1.85478 A12 1.92185 0.00260 -0.00113 0.00000 -0.00112 1.92073 A13 1.85370 0.00107 0.00209 0.00000 0.00209 1.85579 A14 2.00501 -0.00099 -0.00090 0.00000 -0.00090 2.00411 A15 1.95503 0.00096 -0.00448 0.00000 -0.00448 1.95055 A16 1.92290 -0.00004 0.00412 0.00000 0.00412 1.92702 A17 1.90108 -0.00195 -0.00005 0.00000 -0.00005 1.90103 A18 1.82542 0.00080 -0.00072 0.00000 -0.00072 1.82470 A19 1.86209 -0.00023 0.00321 0.00000 0.00321 1.86530 A20 1.91615 -0.00031 -0.00128 0.00000 -0.00127 1.91487 A21 1.98149 0.00155 -0.00291 0.00000 -0.00290 1.97859 A22 1.85887 -0.00007 -0.00010 0.00000 -0.00010 1.85877 A23 1.90582 -0.00062 0.00428 0.00000 0.00427 1.91009 A24 1.93399 -0.00041 -0.00275 0.00000 -0.00274 1.93124 A25 1.95730 0.00053 -0.00110 0.00000 -0.00110 1.95621 A26 1.92969 0.00031 0.00223 0.00000 0.00223 1.93192 A27 1.92887 0.00026 -0.00151 0.00000 -0.00151 1.92735 A28 1.88118 -0.00034 0.00076 0.00000 0.00076 1.88195 A29 1.88015 -0.00045 -0.00001 0.00000 -0.00001 1.88013 A30 1.88412 -0.00038 -0.00035 0.00000 -0.00035 1.88376 A31 1.95169 0.01841 0.00329 0.00000 0.00329 1.95498 A32 1.91686 -0.00553 -0.01493 0.00000 -0.01493 1.90193 A33 1.75475 0.00144 -0.01623 0.00000 -0.01623 1.73852 D1 -1.19051 0.00031 0.01214 0.00000 0.01214 -1.17837 D2 0.96684 -0.00022 0.01564 0.00000 0.01564 0.98248 D3 3.08821 0.00059 0.00833 0.00000 0.00832 3.09654 D4 2.99932 0.00002 0.01145 0.00000 0.01145 3.01077 D5 -1.12651 -0.00051 0.01495 0.00000 0.01495 -1.11156 D6 0.99486 0.00030 0.00764 0.00000 0.00763 1.00249 D7 0.89607 0.00001 0.01003 0.00000 0.01003 0.90610 D8 3.05342 -0.00052 0.01353 0.00000 0.01354 3.06695 D9 -1.10840 0.00029 0.00622 0.00000 0.00622 -1.10218 D10 -1.21830 0.00098 0.04364 0.00000 0.04364 -1.17466 D11 0.91191 0.00108 0.04984 0.00000 0.04984 0.96176 D12 2.99134 0.00215 0.04489 0.00000 0.04489 3.03623 D13 0.95492 0.00066 0.04967 0.00000 0.04967 1.00459 D14 3.08514 0.00077 0.05588 0.00000 0.05588 3.14101 D15 -1.11863 0.00183 0.05092 0.00000 0.05092 -1.06770 D16 2.97992 0.00365 0.05423 0.00000 0.05423 3.03415 D17 -1.17305 0.00376 0.06044 0.00000 0.06044 -1.11261 D18 0.90637 0.00482 0.05548 0.00000 0.05548 0.96186 D19 2.68134 -0.00074 0.00776 0.00000 0.00776 2.68910 D20 0.62080 0.00033 0.00267 0.00000 0.00267 0.62347 D21 -1.43793 -0.00134 0.00013 0.00000 0.00012 -1.43781 D22 2.49076 0.00005 0.01404 0.00000 0.01405 2.50480 D23 0.48312 0.00042 0.01308 0.00000 0.01308 0.49620 D24 -1.69232 0.00006 0.01980 0.00000 0.01980 -1.67252 D25 -1.70012 0.00073 0.01923 0.00000 0.01923 -1.68089 D26 2.57542 0.00110 0.01827 0.00000 0.01827 2.59369 D27 0.39999 0.00074 0.02498 0.00000 0.02498 0.42498 D28 0.34040 -0.00113 0.02075 0.00000 0.02075 0.36116 D29 -1.66724 -0.00076 0.01979 0.00000 0.01979 -1.64744 D30 2.44052 -0.00113 0.02651 0.00000 0.02651 2.46703 D31 0.98542 0.00535 0.02617 0.00000 0.02617 1.01159 D32 -1.05991 0.00469 0.02629 0.00000 0.02629 -1.03363 D33 -3.11542 0.00525 0.02191 0.00000 0.02191 -3.09351 D34 1.06375 0.00013 -0.00364 0.00000 -0.00364 1.06011 D35 -1.03627 0.00000 -0.00541 0.00000 -0.00541 -1.04168 D36 -3.12130 0.00010 -0.00543 0.00000 -0.00543 -3.12673 D37 3.13895 0.00040 0.00150 0.00000 0.00150 3.14045 D38 1.03893 0.00027 -0.00027 0.00000 -0.00027 1.03866 D39 -1.04610 0.00037 -0.00028 0.00000 -0.00028 -1.04638 D40 -1.10203 -0.00030 0.00235 0.00000 0.00235 -1.09968 D41 3.08113 -0.00044 0.00058 0.00000 0.00058 3.08171 D42 0.99611 -0.00034 0.00056 0.00000 0.00056 0.99667 D43 -1.92639 0.00744 0.24847 0.00000 0.24847 -1.67792 Item Value Threshold Converged? Maximum Force 0.018408 0.000450 NO RMS Force 0.003393 0.000300 NO Maximum Displacement 0.339919 0.001800 NO RMS Displacement 0.067059 0.001200 NO Predicted change in Energy=-6.142930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.200181 1.694897 1.693380 2 6 0 -0.620875 1.940206 0.805163 3 1 0 -1.309762 2.120753 -0.017680 4 1 0 -0.062104 2.852481 0.997787 5 6 0 0.323214 0.807301 0.487297 6 1 0 1.092518 0.712558 1.248921 7 6 0 -0.370236 -0.541524 0.303411 8 1 0 -0.767532 -0.819967 1.285479 9 6 0 -1.480806 -0.553574 -0.742778 10 1 0 -1.435107 -1.520590 -1.241067 11 1 0 -1.275742 0.197395 -1.505163 12 6 0 -2.868733 -0.353400 -0.151877 13 1 0 -2.961847 0.603475 0.359482 14 1 0 -3.098148 -1.139412 0.566862 15 1 0 -3.623360 -0.385150 -0.935379 16 8 0 1.007977 1.187278 -0.738660 17 8 0 2.176004 0.619987 -0.841395 18 8 0 0.535294 -1.543546 -0.127028 19 8 0 1.586980 -1.657127 0.825680 20 1 0 2.247660 -1.090032 0.405169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088440 0.000000 3 H 1.766660 1.088225 0.000000 4 H 1.766089 1.087003 1.767272 0.000000 5 C 2.136164 1.508581 2.155637 2.142856 0.000000 6 H 2.533575 2.154010 3.059124 2.444482 1.086681 7 C 2.760869 2.544319 2.841396 3.477984 1.527749 8 H 2.584203 2.805489 3.261912 3.750636 2.115377 9 C 3.327046 3.058520 2.776157 4.079644 2.572850 10 H 4.359533 4.102090 3.843406 5.101114 3.390872 11 H 3.532548 2.967127 2.431680 3.845407 2.626508 12 C 3.222508 3.351033 2.927428 4.413227 3.456052 13 H 2.464539 2.732331 2.274593 3.724779 3.293860 14 H 3.592301 3.959510 3.764133 5.033734 3.937226 15 H 4.136274 4.177521 3.531920 5.186707 4.361353 16 O 3.323922 2.367160 2.600596 2.633101 1.454735 17 O 4.356506 3.503808 3.883474 3.657287 2.287650 18 O 4.100399 3.787114 4.104056 4.576805 2.439027 19 O 4.444912 4.220883 4.834744 4.804755 2.790164 20 H 4.615509 4.191758 4.810738 4.607561 2.703722 6 7 8 9 10 6 H 0.000000 7 C 2.146243 0.000000 8 H 2.410343 1.095368 0.000000 9 C 3.491698 1.525786 2.166461 0.000000 10 H 4.192360 2.116113 2.705544 1.088807 0.000000 11 H 3.668654 2.153342 3.013467 1.089604 1.745456 12 C 4.334744 2.546599 2.588189 1.521701 2.145682 13 H 4.152214 2.833834 2.774649 2.178812 3.066650 14 H 4.632136 2.805064 2.459722 2.161980 2.485882 15 H 5.311839 3.484519 3.643766 2.157777 2.484174 16 O 2.045235 2.444206 3.358363 3.037207 3.681525 17 O 2.356254 3.023744 3.906592 3.841775 4.216863 18 O 2.700692 1.417501 2.053313 2.328917 2.263646 19 O 2.457445 2.312581 2.540862 3.617901 3.663755 20 H 2.301218 2.676676 3.152660 3.937897 4.056877 11 12 13 14 15 11 H 0.000000 12 C 2.161569 0.000000 13 H 2.546518 1.088930 0.000000 14 H 3.066187 1.089510 1.760465 0.000000 15 H 2.485020 1.088277 1.758307 1.761104 0.000000 16 O 2.604375 4.212705 4.160078 4.896748 4.894948 17 O 3.540300 5.183849 5.276353 5.735448 5.886575 18 O 2.865307 3.606170 4.132358 3.721117 4.392006 19 O 4.131254 4.744334 5.100931 4.720747 5.645078 20 H 4.209656 5.199077 5.478049 5.348482 6.063235 16 17 18 19 20 16 O 0.000000 17 O 1.302560 0.000000 18 O 2.838120 2.807691 0.000000 19 O 3.297431 2.882939 1.423586 0.000000 20 H 2.833956 2.117362 1.849624 0.966915 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.247487 1.656939 1.697833 2 6 0 -0.669919 1.921548 0.814035 3 1 0 -1.358950 2.090972 -0.011049 4 1 0 -0.133859 2.845551 1.015114 5 6 0 0.302271 0.813360 0.493749 6 1 0 1.069955 0.732008 1.258549 7 6 0 -0.358121 -0.550306 0.298013 8 1 0 -0.753395 -0.844327 1.276349 9 6 0 -1.463079 -0.581982 -0.753694 10 1 0 -1.392087 -1.544452 -1.257791 11 1 0 -1.272233 0.178473 -1.510347 12 6 0 -2.858170 -0.418493 -0.168403 13 1 0 -2.976387 0.532633 0.348466 14 1 0 -3.072322 -1.214278 0.544266 15 1 0 -3.608078 -0.463108 -0.955800 16 8 0 0.983687 1.217244 -0.726416 17 8 0 2.165313 0.678432 -0.826937 18 8 0 0.572956 -1.527846 -0.134214 19 8 0 1.622473 -1.622562 0.822938 20 1 0 2.271526 -1.037317 0.409245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9689533 1.3449974 0.9930233 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.5974227738 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.5844148892 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p72.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002624 0.000854 0.000780 Ang= 0.33 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006560 -0.002116 -0.002038 Ang= -0.82 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863026078 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000421626 0.000303623 0.000490004 2 6 -0.000022485 0.001020843 0.001271315 3 1 0.000023701 0.000604501 -0.000166993 4 1 0.000070658 0.000716895 0.000223289 5 6 -0.000494396 0.002160686 -0.001296038 6 1 0.000526354 0.000471022 0.000335494 7 6 0.000259518 -0.002462283 -0.002050309 8 1 -0.000151963 -0.000520089 0.000800476 9 6 -0.000564587 0.000314081 0.000094282 10 1 -0.000228069 -0.000513746 -0.000404980 11 1 0.000103886 0.000039730 -0.000976145 12 6 -0.000911358 -0.000040177 -0.000447615 13 1 -0.000697474 -0.000193546 0.000092643 14 1 -0.000364010 -0.000469195 0.000501488 15 1 -0.000772312 -0.000011588 -0.000245567 16 8 0.002318290 -0.001843947 0.001704532 17 8 -0.000155986 0.001000014 -0.001820680 18 8 0.000279652 0.000209098 0.003131036 19 8 -0.001295046 -0.001241357 -0.001936134 20 1 0.002497252 0.000455437 0.000699902 ------------------------------------------------------------------- Cartesian Forces: Max 0.003131036 RMS 0.001057879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004993522 RMS 0.001261802 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00265 0.00306 0.00478 0.00769 Eigenvalues --- 0.01116 0.03036 0.03491 0.03979 0.04018 Eigenvalues --- 0.04726 0.04777 0.05384 0.05388 0.05559 Eigenvalues --- 0.05656 0.05800 0.07597 0.07637 0.08413 Eigenvalues --- 0.12275 0.15031 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16052 0.16843 0.17275 Eigenvalues --- 0.19520 0.20076 0.21574 0.23331 0.28176 Eigenvalues --- 0.28612 0.29373 0.30596 0.31474 0.33564 Eigenvalues --- 0.34039 0.34083 0.34105 0.34137 0.34188 Eigenvalues --- 0.34276 0.34328 0.34528 0.34892 0.36509 Eigenvalues --- 0.37391 0.41061 0.51497 0.56683 RFO step: Lambda=-9.53145078D-04 EMin= 2.34905396D-03 Quartic linear search produced a step of 0.01458. Iteration 1 RMS(Cart)= 0.07036050 RMS(Int)= 0.00139296 Iteration 2 RMS(Cart)= 0.00206677 RMS(Int)= 0.00002939 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00002938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05685 0.00056 -0.00003 -0.00141 -0.00144 2.05541 R2 2.05645 0.00021 -0.00003 -0.00213 -0.00216 2.05429 R3 2.05414 0.00068 -0.00003 -0.00121 -0.00123 2.05290 R4 2.85081 0.00258 -0.00004 0.00316 0.00312 2.85393 R5 2.05353 0.00057 -0.00002 -0.00069 -0.00071 2.05282 R6 2.88703 0.00484 -0.00002 0.01133 0.01131 2.89833 R7 2.74905 0.00089 -0.00008 -0.00468 -0.00476 2.74429 R8 2.06995 0.00090 -0.00002 0.00026 0.00024 2.07019 R9 2.88332 0.00347 -0.00004 0.00608 0.00605 2.88937 R10 2.67869 0.00078 -0.00005 -0.00397 -0.00402 2.67467 R11 2.05755 0.00063 -0.00003 -0.00145 -0.00148 2.05607 R12 2.05905 0.00073 -0.00003 -0.00073 -0.00076 2.05829 R13 2.87560 0.00237 -0.00004 0.00283 0.00279 2.87839 R14 2.05778 -0.00006 -0.00003 -0.00329 -0.00333 2.05445 R15 2.05887 0.00074 -0.00003 -0.00103 -0.00106 2.05781 R16 2.05654 0.00071 -0.00003 -0.00122 -0.00125 2.05530 R17 2.46148 -0.00043 -0.00011 -0.01086 -0.01096 2.45052 R18 2.69019 0.00012 -0.00013 -0.01239 -0.01252 2.67767 R19 1.82720 0.00166 -0.00005 -0.00247 -0.00252 1.82469 A1 1.89390 -0.00025 0.00001 0.00072 0.00072 1.89462 A2 1.89456 -0.00043 0.00001 -0.00189 -0.00188 1.89267 A3 1.91322 0.00054 0.00000 0.00327 0.00327 1.91649 A4 1.89670 -0.00046 0.00000 -0.00316 -0.00316 1.89354 A5 1.94060 0.00036 -0.00002 0.00042 0.00040 1.94100 A6 1.92400 0.00020 0.00000 0.00054 0.00054 1.92453 A7 1.93996 -0.00125 -0.00003 -0.01220 -0.01220 1.92776 A8 1.98704 0.00244 0.00001 0.01287 0.01284 1.99988 A9 1.85042 -0.00032 0.00003 0.00484 0.00479 1.85521 A10 1.90574 -0.00057 0.00000 -0.00432 -0.00427 1.90147 A11 1.85478 0.00025 -0.00002 -0.00439 -0.00440 1.85039 A12 1.92073 -0.00069 0.00001 0.00244 0.00234 1.92307 A13 1.85579 -0.00029 -0.00001 0.00030 0.00029 1.85608 A14 2.00411 0.00220 0.00000 0.01191 0.01190 2.01601 A15 1.95055 -0.00067 0.00002 0.00076 0.00074 1.95129 A16 1.92702 -0.00066 -0.00002 -0.00417 -0.00421 1.92281 A17 1.90103 -0.00010 0.00000 -0.01018 -0.01019 1.89084 A18 1.82470 -0.00058 0.00000 0.00012 0.00007 1.82477 A19 1.86530 -0.00060 -0.00002 -0.00652 -0.00648 1.85881 A20 1.91487 -0.00058 0.00001 0.00437 0.00425 1.91913 A21 1.97859 0.00238 0.00002 0.01154 0.01149 1.99008 A22 1.85877 0.00018 0.00000 -0.00481 -0.00479 1.85398 A23 1.91009 -0.00122 -0.00002 -0.01199 -0.01197 1.89812 A24 1.93124 -0.00030 0.00001 0.00580 0.00570 1.93694 A25 1.95621 0.00093 0.00001 0.00545 0.00545 1.96166 A26 1.93192 0.00004 -0.00001 -0.00120 -0.00121 1.93071 A27 1.92735 0.00031 0.00001 0.00214 0.00214 1.92949 A28 1.88195 -0.00047 0.00000 -0.00227 -0.00227 1.87967 A29 1.88013 -0.00058 0.00000 -0.00230 -0.00231 1.87782 A30 1.88376 -0.00031 0.00000 -0.00221 -0.00220 1.88156 A31 1.95498 0.00499 -0.00002 0.01694 0.01692 1.97191 A32 1.90193 0.00441 0.00008 0.01911 0.01919 1.92112 A33 1.73852 0.00370 0.00008 0.02577 0.02585 1.76438 D1 -1.17837 -0.00018 -0.00006 -0.01627 -0.01633 -1.19469 D2 0.98248 -0.00007 -0.00008 -0.02187 -0.02199 0.96050 D3 3.09654 0.00032 -0.00004 -0.00773 -0.00775 3.08878 D4 3.01077 -0.00045 -0.00006 -0.01957 -0.01962 2.99115 D5 -1.11156 -0.00034 -0.00008 -0.02517 -0.02528 -1.13684 D6 1.00249 0.00005 -0.00004 -0.01103 -0.01105 0.99144 D7 0.90610 -0.00025 -0.00005 -0.01623 -0.01627 0.88983 D8 3.06695 -0.00014 -0.00007 -0.02183 -0.02193 3.04502 D9 -1.10218 0.00025 -0.00003 -0.00769 -0.00770 -1.10988 D10 -1.17466 0.00022 -0.00023 0.06995 0.06973 -1.10493 D11 0.96176 0.00058 -0.00026 0.07249 0.07224 1.03400 D12 3.03623 0.00089 -0.00023 0.08167 0.08146 3.11769 D13 1.00459 -0.00008 -0.00026 0.05995 0.05968 1.06428 D14 3.14101 0.00028 -0.00029 0.06249 0.06220 -3.07997 D15 -1.06770 0.00058 -0.00026 0.07167 0.07142 -0.99628 D16 3.03415 -0.00049 -0.00028 0.05354 0.05324 3.08739 D17 -1.11261 -0.00014 -0.00031 0.05608 0.05575 -1.05686 D18 0.96186 0.00017 -0.00029 0.06527 0.06497 1.02683 D19 2.68910 -0.00116 -0.00004 -0.00511 -0.00515 2.68395 D20 0.62347 0.00031 -0.00001 0.00866 0.00865 0.63212 D21 -1.43781 0.00120 0.00000 0.01500 0.01500 -1.42281 D22 2.50480 -0.00041 -0.00007 -0.05127 -0.05133 2.45347 D23 0.49620 0.00000 -0.00007 -0.04430 -0.04434 0.45186 D24 -1.67252 -0.00088 -0.00010 -0.06365 -0.06376 -1.73628 D25 -1.68089 0.00026 -0.00010 -0.04568 -0.04578 -1.72668 D26 2.59369 0.00067 -0.00009 -0.03872 -0.03880 2.55489 D27 0.42498 -0.00021 -0.00013 -0.05806 -0.05822 0.36675 D28 0.36116 -0.00049 -0.00011 -0.05953 -0.05964 0.30152 D29 -1.64744 -0.00008 -0.00010 -0.05257 -0.05266 -1.70010 D30 2.46703 -0.00097 -0.00014 -0.07192 -0.07208 2.39495 D31 1.01159 -0.00038 -0.00014 0.02917 0.02905 1.04064 D32 -1.03363 0.00043 -0.00014 0.03472 0.03459 -0.99904 D33 -3.09351 0.00155 -0.00011 0.04434 0.04421 -3.04930 D34 1.06011 0.00028 0.00002 0.01140 0.01145 1.07156 D35 -1.04168 0.00021 0.00003 0.01143 0.01149 -1.03019 D36 -3.12673 0.00037 0.00003 0.01357 0.01364 -3.11309 D37 3.14045 0.00021 -0.00001 0.00230 0.00228 -3.14045 D38 1.03866 0.00015 0.00000 0.00233 0.00232 1.04098 D39 -1.04638 0.00031 0.00000 0.00447 0.00447 -1.04191 D40 -1.09968 -0.00049 -0.00001 -0.00740 -0.00744 -1.10712 D41 3.08171 -0.00055 0.00000 -0.00737 -0.00740 3.07431 D42 0.99667 -0.00039 0.00000 -0.00522 -0.00525 0.99142 D43 -1.67792 -0.00037 -0.00129 -0.06278 -0.06407 -1.74199 Item Value Threshold Converged? Maximum Force 0.004994 0.000450 NO RMS Force 0.001262 0.000300 NO Maximum Displacement 0.213538 0.001800 NO RMS Displacement 0.070683 0.001200 NO Predicted change in Energy=-5.160504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.124595 1.734055 1.751780 2 6 0 -0.572666 1.984703 0.848676 3 1 0 -1.285184 2.202992 0.057213 4 1 0 0.013277 2.879021 1.041082 5 6 0 0.333000 0.837834 0.467537 6 1 0 1.132712 0.727914 1.194473 7 6 0 -0.379424 -0.510423 0.303264 8 1 0 -0.789255 -0.764433 1.286946 9 6 0 -1.483864 -0.547123 -0.753460 10 1 0 -1.399989 -1.509065 -1.254888 11 1 0 -1.296186 0.209825 -1.513833 12 6 0 -2.890579 -0.412127 -0.185130 13 1 0 -3.040091 0.533337 0.330312 14 1 0 -3.095904 -1.212135 0.524544 15 1 0 -3.630884 -0.474099 -0.979497 16 8 0 0.973604 1.221101 -0.778124 17 8 0 2.122545 0.646256 -0.954395 18 8 0 0.517150 -1.534987 -0.083661 19 8 0 1.533709 -1.685625 0.891888 20 1 0 2.257835 -1.195012 0.482879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087679 0.000000 3 H 1.765573 1.087082 0.000000 4 H 1.763744 1.086349 1.763807 0.000000 5 C 2.139410 1.510234 2.156512 2.144206 0.000000 6 H 2.533445 2.146487 3.052120 2.429799 1.086305 7 C 2.773294 2.561342 2.871161 3.490978 1.533732 8 H 2.563389 2.792264 3.250200 3.738886 2.120884 9 C 3.407209 3.131656 2.873987 4.147322 2.590355 10 H 4.430995 4.161233 3.938802 5.150156 3.387911 11 H 3.607901 3.042224 2.537917 3.920063 2.640923 12 C 3.387686 3.490884 3.078128 4.557152 3.518500 13 H 2.670472 2.909184 2.437628 3.915417 3.389586 14 H 3.751293 4.085531 3.893610 5.164434 3.995374 15 H 4.314777 4.329044 3.707276 5.348464 4.418988 16 O 3.326556 2.370763 2.600773 2.642052 1.452218 17 O 4.364700 3.508086 3.880644 3.662810 2.293701 18 O 4.092774 3.800680 4.152197 4.582837 2.442951 19 O 4.415904 4.232020 4.874853 4.813520 2.826592 20 H 4.650846 4.272719 4.927536 4.684803 2.799587 6 7 8 9 10 6 H 0.000000 7 C 2.148090 0.000000 8 H 2.435080 1.095497 0.000000 9 C 3.502376 1.528987 2.166324 0.000000 10 H 4.173491 2.113451 2.718159 1.088024 0.000000 11 H 3.674628 2.158947 3.008408 1.089203 1.741382 12 C 4.403393 2.560095 2.589727 1.523177 2.137642 13 H 4.265785 2.858202 2.768685 2.182613 3.061732 14 H 4.700404 2.814361 2.470288 2.161991 2.476020 15 H 5.372414 3.495538 3.646355 2.160120 2.474649 16 O 2.039531 2.449135 3.363708 3.027603 3.648980 17 O 2.367291 3.029762 3.936017 3.804040 4.140526 18 O 2.670817 1.415374 2.044263 2.329928 2.246746 19 O 2.465265 2.321132 2.529986 3.620650 3.639561 20 H 2.338784 2.730578 3.180673 3.993571 4.061791 11 12 13 14 15 11 H 0.000000 12 C 2.166648 0.000000 13 H 2.558659 1.087170 0.000000 14 H 3.068540 1.088948 1.757132 0.000000 15 H 2.490800 1.087617 1.754868 1.758704 0.000000 16 O 2.591504 4.236860 4.220355 4.917162 4.910760 17 O 3.491585 5.181057 5.321281 5.733506 5.861551 18 O 2.894469 3.589390 4.135614 3.678085 4.374264 19 O 4.169956 4.728222 5.114569 4.668239 5.625202 20 H 4.311786 5.250267 5.574809 5.353929 6.110260 16 17 18 19 20 16 O 0.000000 17 O 1.296759 0.000000 18 O 2.878654 2.844871 0.000000 19 O 3.398782 3.032022 1.416961 0.000000 20 H 3.012803 2.339727 1.861864 0.965582 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.084151 1.697695 1.802625 2 6 0 -0.524974 1.963743 0.908430 3 1 0 -1.230961 2.217353 0.121658 4 1 0 0.076519 2.841407 1.127673 5 6 0 0.360886 0.811814 0.497192 6 1 0 1.156220 0.666752 1.222766 7 6 0 -0.375398 -0.518022 0.292848 8 1 0 -0.792812 -0.792307 1.267859 9 6 0 -1.477054 -0.504584 -0.767329 10 1 0 -1.409115 -1.453289 -1.295667 11 1 0 -1.273310 0.270074 -1.505405 12 6 0 -2.882833 -0.360120 -0.199013 13 1 0 -3.016740 0.572917 0.342696 14 1 0 -3.104846 -1.176052 0.487115 15 1 0 -3.621684 -0.386023 -0.996721 16 8 0 1.012190 1.218502 -0.735426 17 8 0 2.151040 0.628022 -0.925001 18 8 0 0.503610 -1.547385 -0.120722 19 8 0 1.514247 -1.744150 0.852764 20 1 0 2.248425 -1.255426 0.459723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8687328 1.3422441 0.9904886 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 512.8669913043 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 = 512.8541199060 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p72.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999760 -0.006225 -0.003830 0.020667 Ang= -2.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862861314 A.U. after 16 cycles NFock= 16 Conv=0.50D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000700689 -0.000323675 0.000789360 2 6 -0.000734803 -0.001038668 -0.000354621 3 1 -0.001301719 0.000171199 -0.001003830 4 1 0.000527014 0.000943065 0.000120961 5 6 0.000796819 -0.000667626 -0.000352569 6 1 0.000986010 -0.000832566 0.000944416 7 6 -0.000375749 0.001181259 0.002191199 8 1 -0.000340992 0.000422471 0.000992066 9 6 0.000015993 0.000055858 -0.000306164 10 1 0.000377004 -0.000986727 -0.000942344 11 1 -0.000096254 0.000866130 -0.000387428 12 6 0.000841658 0.000057618 0.000175912 13 1 0.000185215 0.001946002 0.000920586 14 1 -0.000268003 -0.000828303 0.000761285 15 1 -0.000634214 -0.000037242 -0.000922813 16 8 -0.004447592 0.002281630 -0.000962898 17 8 0.004238528 -0.002853606 0.000816219 18 8 0.000249731 -0.001706154 -0.003362826 19 8 0.000039589 0.000334829 0.002162902 20 1 0.000642454 0.001014503 -0.001279412 ------------------------------------------------------------------- Cartesian Forces: Max 0.004447592 RMS 0.001317265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004909799 RMS 0.001135472 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 1.65D-04 DEPred=-5.16D-04 R=-3.19D-01 Trust test=-3.19D-01 RLast= 2.85D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59977. Iteration 1 RMS(Cart)= 0.04243660 RMS(Int)= 0.00049699 Iteration 2 RMS(Cart)= 0.00073366 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05541 0.00108 0.00086 0.00000 0.00086 2.05628 R2 2.05429 0.00162 0.00130 0.00000 0.00130 2.05558 R3 2.05290 0.00108 0.00074 0.00000 0.00074 2.05364 R4 2.85393 0.00102 -0.00187 0.00000 -0.00187 2.85206 R5 2.05282 0.00144 0.00043 0.00000 0.00043 2.05324 R6 2.89833 -0.00234 -0.00678 0.00000 -0.00678 2.89155 R7 2.74429 -0.00012 0.00285 0.00000 0.00285 2.74715 R8 2.07019 0.00092 -0.00015 0.00000 -0.00015 2.07004 R9 2.88937 0.00015 -0.00363 0.00000 -0.00363 2.88574 R10 2.67467 0.00153 0.00241 0.00000 0.00241 2.67708 R11 2.05607 0.00134 0.00089 0.00000 0.00089 2.05695 R12 2.05829 0.00086 0.00046 0.00000 0.00046 2.05875 R13 2.87839 0.00033 -0.00167 0.00000 -0.00167 2.87671 R14 2.05445 0.00210 0.00199 0.00000 0.00199 2.05645 R15 2.05781 0.00116 0.00064 0.00000 0.00064 2.05845 R16 2.05530 0.00111 0.00075 0.00000 0.00075 2.05605 R17 2.45052 0.00491 0.00657 0.00000 0.00657 2.45709 R18 2.67767 0.00096 0.00751 0.00000 0.00751 2.68518 R19 1.82469 0.00154 0.00151 0.00000 0.00151 1.82620 A1 1.89462 -0.00018 -0.00043 0.00000 -0.00043 1.89419 A2 1.89267 0.00005 0.00113 0.00000 0.00113 1.89380 A3 1.91649 -0.00006 -0.00196 0.00000 -0.00196 1.91453 A4 1.89354 -0.00001 0.00190 0.00000 0.00190 1.89543 A5 1.94100 0.00006 -0.00024 0.00000 -0.00024 1.94076 A6 1.92453 0.00014 -0.00032 0.00000 -0.00032 1.92421 A7 1.92776 0.00122 0.00731 0.00000 0.00731 1.93507 A8 1.99988 -0.00251 -0.00770 0.00000 -0.00769 1.99219 A9 1.85521 0.00175 -0.00287 0.00000 -0.00285 1.85236 A10 1.90147 0.00052 0.00256 0.00000 0.00255 1.90402 A11 1.85039 -0.00072 0.00264 0.00000 0.00263 1.85302 A12 1.92307 -0.00013 -0.00140 0.00000 -0.00138 1.92169 A13 1.85608 -0.00003 -0.00017 0.00000 -0.00017 1.85590 A14 2.01601 -0.00146 -0.00714 0.00000 -0.00713 2.00888 A15 1.95129 -0.00047 -0.00045 0.00000 -0.00044 1.95086 A16 1.92281 0.00044 0.00253 0.00000 0.00253 1.92534 A17 1.89084 0.00059 0.00611 0.00000 0.00612 1.89695 A18 1.82477 0.00106 -0.00004 0.00000 -0.00003 1.82474 A19 1.85881 0.00061 0.00389 0.00000 0.00388 1.86269 A20 1.91913 0.00070 -0.00255 0.00000 -0.00252 1.91661 A21 1.99008 -0.00205 -0.00689 0.00000 -0.00688 1.98320 A22 1.85398 -0.00033 0.00287 0.00000 0.00287 1.85685 A23 1.89812 0.00117 0.00718 0.00000 0.00717 1.90529 A24 1.93694 0.00005 -0.00342 0.00000 -0.00339 1.93355 A25 1.96166 -0.00072 -0.00327 0.00000 -0.00327 1.95839 A26 1.93071 0.00026 0.00073 0.00000 0.00073 1.93143 A27 1.92949 -0.00012 -0.00128 0.00000 -0.00128 1.92821 A28 1.87967 0.00022 0.00136 0.00000 0.00136 1.88104 A29 1.87782 0.00035 0.00139 0.00000 0.00139 1.87921 A30 1.88156 0.00005 0.00132 0.00000 0.00132 1.88288 A31 1.97191 -0.00400 -0.01015 0.00000 -0.01015 1.96176 A32 1.92112 -0.00294 -0.01151 0.00000 -0.01151 1.90961 A33 1.76438 -0.00153 -0.01551 0.00000 -0.01551 1.74887 D1 -1.19469 0.00024 0.00979 0.00000 0.00979 -1.18491 D2 0.96050 0.00002 0.01319 0.00000 0.01319 0.97369 D3 3.08878 -0.00046 0.00465 0.00000 0.00464 3.09343 D4 2.99115 0.00047 0.01177 0.00000 0.01177 3.00291 D5 -1.13684 0.00025 0.01516 0.00000 0.01517 -1.12167 D6 0.99144 -0.00023 0.00663 0.00000 0.00662 0.99806 D7 0.88983 0.00035 0.00976 0.00000 0.00976 0.89959 D8 3.04502 0.00013 0.01315 0.00000 0.01316 3.05818 D9 -1.10988 -0.00035 0.00462 0.00000 0.00461 -1.10527 D10 -1.10493 -0.00023 -0.04182 0.00000 -0.04182 -1.14676 D11 1.03400 -0.00064 -0.04333 0.00000 -0.04333 0.99067 D12 3.11769 -0.00066 -0.04886 0.00000 -0.04886 3.06883 D13 1.06428 -0.00004 -0.03580 0.00000 -0.03579 1.02848 D14 -3.07997 -0.00044 -0.03731 0.00000 -0.03731 -3.11728 D15 -0.99628 -0.00047 -0.04283 0.00000 -0.04284 -1.03912 D16 3.08739 -0.00068 -0.03193 0.00000 -0.03192 3.05547 D17 -1.05686 -0.00109 -0.03344 0.00000 -0.03344 -1.09029 D18 1.02683 -0.00111 -0.03897 0.00000 -0.03897 0.98786 D19 2.68395 0.00121 0.00309 0.00000 0.00309 2.68704 D20 0.63212 -0.00068 -0.00519 0.00000 -0.00519 0.62693 D21 -1.42281 -0.00082 -0.00899 0.00000 -0.00899 -1.43181 D22 2.45347 0.00009 0.03078 0.00000 0.03078 2.48426 D23 0.45186 -0.00019 0.02659 0.00000 0.02659 0.47844 D24 -1.73628 0.00074 0.03824 0.00000 0.03825 -1.69803 D25 -1.72668 -0.00065 0.02746 0.00000 0.02746 -1.69921 D26 2.55489 -0.00093 0.02327 0.00000 0.02327 2.57816 D27 0.36675 0.00001 0.03492 0.00000 0.03493 0.40168 D28 0.30152 0.00082 0.03577 0.00000 0.03577 0.33729 D29 -1.70010 0.00053 0.03158 0.00000 0.03158 -1.66852 D30 2.39495 0.00147 0.04323 0.00000 0.04324 2.43818 D31 1.04064 -0.00071 -0.01742 0.00000 -0.01743 1.02321 D32 -0.99904 -0.00076 -0.02074 0.00000 -0.02075 -1.01978 D33 -3.04930 -0.00208 -0.02652 0.00000 -0.02651 -3.07582 D34 1.07156 -0.00029 -0.00686 0.00000 -0.00687 1.06468 D35 -1.03019 -0.00026 -0.00689 0.00000 -0.00690 -1.03709 D36 -3.11309 -0.00041 -0.00818 0.00000 -0.00819 -3.12128 D37 -3.14045 0.00000 -0.00137 0.00000 -0.00137 3.14137 D38 1.04098 0.00003 -0.00139 0.00000 -0.00139 1.03959 D39 -1.04191 -0.00012 -0.00268 0.00000 -0.00268 -1.04459 D40 -1.10712 0.00033 0.00446 0.00000 0.00447 -1.10265 D41 3.07431 0.00036 0.00444 0.00000 0.00444 3.07876 D42 0.99142 0.00021 0.00315 0.00000 0.00315 0.99457 D43 -1.74199 0.00012 0.03843 0.00000 0.03843 -1.70356 Item Value Threshold Converged? Maximum Force 0.004910 0.000450 NO RMS Force 0.001135 0.000300 NO Maximum Displacement 0.127380 0.001800 NO RMS Displacement 0.042413 0.001200 NO Predicted change in Energy=-1.273524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.170285 1.710783 1.717062 2 6 0 -0.601946 1.958179 0.822733 3 1 0 -1.300603 2.153753 0.012260 4 1 0 -0.032367 2.863421 1.015404 5 6 0 0.327245 0.819522 0.479399 6 1 0 1.108937 0.718817 1.227306 7 6 0 -0.373853 -0.529125 0.303466 8 1 0 -0.776220 -0.797720 1.286269 9 6 0 -1.481934 -0.551010 -0.747064 10 1 0 -1.420935 -1.516177 -1.246614 11 1 0 -1.283700 0.202377 -1.508640 12 6 0 -2.877825 -0.376742 -0.165266 13 1 0 -2.993597 0.575932 0.347807 14 1 0 -3.097804 -1.168451 0.549819 15 1 0 -3.626828 -0.420669 -0.953198 16 8 0 0.994371 1.200652 -0.754702 17 8 0 2.155278 0.630200 -0.886988 18 8 0 0.528144 -1.540422 -0.109542 19 8 0 1.566042 -1.669108 0.852364 20 1 0 2.253094 -1.132201 0.435730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088135 0.000000 3 H 1.766226 1.087767 0.000000 4 H 1.765151 1.086741 1.765885 0.000000 5 C 2.137464 1.509243 2.155987 2.143396 0.000000 6 H 2.533517 2.151003 3.056347 2.438607 1.086530 7 C 2.765817 2.551146 2.853331 3.483222 1.530143 8 H 2.575550 2.800039 3.257188 3.745750 2.117580 9 C 3.359278 3.087826 2.815173 4.106809 2.579864 10 H 4.388561 4.126026 3.881704 5.121106 3.389800 11 H 3.562766 2.997154 2.474124 3.875280 2.632168 12 C 3.288861 3.406996 2.987063 4.470936 3.481252 13 H 2.547000 2.802883 2.338447 3.800944 3.332363 14 H 3.656197 4.009939 3.815225 5.086224 3.960803 15 H 4.208085 4.238250 3.601539 5.251743 4.384644 16 O 3.324995 2.368623 2.600681 2.636716 1.453728 17 O 4.359828 3.505561 3.882393 3.659530 2.290101 18 O 4.097740 3.792947 4.123843 4.579685 2.440604 19 O 4.433830 4.225903 4.851566 4.808879 2.804817 20 H 4.630755 4.225100 4.858557 4.639434 2.742266 6 7 8 9 10 6 H 0.000000 7 C 2.146976 0.000000 8 H 2.420161 1.095420 0.000000 9 C 3.496170 1.527067 2.166412 0.000000 10 H 4.185180 2.115042 2.710597 1.088494 0.000000 11 H 3.671079 2.155608 3.011519 1.089443 1.743823 12 C 4.362772 2.552020 2.588614 1.522292 2.142465 13 H 4.198180 2.843620 2.772074 2.180336 3.064697 14 H 4.660197 2.808796 2.463646 2.161985 2.481930 15 H 5.336712 3.488956 3.644633 2.158716 2.480362 16 O 2.042951 2.446199 3.360662 3.033227 3.668357 17 O 2.360704 3.026173 3.918633 3.826767 4.186355 18 O 2.688614 1.416650 2.049698 2.329331 2.256641 19 O 2.460023 2.316040 2.536490 3.619180 3.653919 20 H 2.315590 2.698526 3.164180 3.960709 4.059089 11 12 13 14 15 11 H 0.000000 12 C 2.163623 0.000000 13 H 2.551408 1.088225 0.000000 14 H 3.067148 1.089285 1.759131 0.000000 15 H 2.487358 1.088013 1.756932 1.760143 0.000000 16 O 2.598958 4.222501 4.184458 4.905133 4.901384 17 O 3.520804 5.183333 5.295146 5.735367 5.877199 18 O 2.877082 3.599706 4.134100 3.704135 4.385133 19 O 4.147026 4.738537 5.107356 4.700388 5.637779 20 H 4.250951 5.220943 5.518443 5.352237 6.083492 16 17 18 19 20 16 O 0.000000 17 O 1.300238 0.000000 18 O 2.854310 2.821983 0.000000 19 O 3.338411 2.942679 1.420935 0.000000 20 H 2.905807 2.205722 1.854567 0.966381 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.185812 1.673550 1.739725 2 6 0 -0.615880 1.939223 0.851674 3 1 0 -1.312799 2.141172 0.041267 4 1 0 -0.054786 2.846196 1.060432 5 6 0 0.324328 0.813738 0.495156 6 1 0 1.103734 0.708289 1.244793 7 6 0 -0.364597 -0.537930 0.295874 8 1 0 -0.768751 -0.824745 1.272777 9 6 0 -1.468084 -0.553211 -0.759597 10 1 0 -1.396848 -1.510157 -1.273404 11 1 0 -1.273073 0.213260 -1.508851 12 6 0 -2.867802 -0.399500 -0.181208 13 1 0 -2.993758 0.544290 0.345697 14 1 0 -3.084039 -1.203766 0.520888 15 1 0 -3.613130 -0.437781 -0.972910 16 8 0 0.993321 1.219100 -0.730182 17 8 0 2.159553 0.660486 -0.866103 18 8 0 0.547631 -1.535247 -0.128502 19 8 0 1.582580 -1.669762 0.835780 20 1 0 2.266788 -1.120857 0.430247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9276376 1.3439584 0.9918827 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 514.4718675889 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 = 514.4589003376 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.36D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p72.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.002410 -0.001430 0.007546 Ang= -0.92 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.003815 0.002403 -0.013123 Ang= 1.59 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863202592 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000568979 0.000035891 0.000608078 2 6 -0.000367067 0.000108428 0.000607758 3 1 -0.000540360 0.000353139 -0.000532442 4 1 0.000240157 0.000811034 0.000182164 5 6 0.000026428 0.001049332 -0.000925460 6 1 0.000706241 -0.000052412 0.000583087 7 6 0.000028024 -0.000948486 -0.000353044 8 1 -0.000222241 -0.000148176 0.000880574 9 6 -0.000339818 0.000223831 -0.000058567 10 1 0.000006129 -0.000711277 -0.000619348 11 1 0.000026899 0.000388441 -0.000733372 12 6 -0.000172196 -0.000002678 -0.000212891 13 1 -0.000224308 0.000778166 0.000458577 14 1 -0.000327449 -0.000608378 0.000608488 15 1 -0.000718818 -0.000016136 -0.000514041 16 8 -0.000389664 -0.000257039 0.000551563 17 8 0.001587918 -0.000670006 -0.000549643 18 8 0.000262643 -0.000506529 0.000596910 19 8 -0.000672701 -0.000461780 -0.000471435 20 1 0.001659163 0.000634635 -0.000106957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659163 RMS 0.000579950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002007001 RMS 0.000621890 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00306 0.00419 0.00489 0.00764 Eigenvalues --- 0.01183 0.03307 0.03500 0.03909 0.03994 Eigenvalues --- 0.04755 0.05088 0.05369 0.05528 0.05566 Eigenvalues --- 0.05678 0.05802 0.07652 0.07946 0.08457 Eigenvalues --- 0.12350 0.14840 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16021 0.16066 0.16953 0.17224 Eigenvalues --- 0.19727 0.20587 0.22506 0.26114 0.28451 Eigenvalues --- 0.28939 0.30008 0.30333 0.31835 0.33576 Eigenvalues --- 0.34043 0.34103 0.34118 0.34168 0.34221 Eigenvalues --- 0.34279 0.34354 0.34521 0.35559 0.37089 Eigenvalues --- 0.39085 0.41117 0.51359 0.58405 RFO step: Lambda=-1.93767542D-04 EMin= 2.48821374D-03 Quartic linear search produced a step of -0.01806. Iteration 1 RMS(Cart)= 0.02457086 RMS(Int)= 0.00034525 Iteration 2 RMS(Cart)= 0.00035982 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05628 0.00079 0.00001 0.00192 0.00194 2.05821 R2 2.05558 0.00081 0.00002 0.00191 0.00193 2.05751 R3 2.05364 0.00083 0.00001 0.00207 0.00208 2.05572 R4 2.85206 0.00194 -0.00002 0.00627 0.00625 2.85830 R5 2.05324 0.00091 0.00001 0.00230 0.00230 2.05555 R6 2.89155 0.00159 -0.00008 0.00671 0.00663 2.89818 R7 2.74715 0.00030 0.00003 0.00082 0.00085 2.74800 R8 2.07004 0.00091 0.00000 0.00253 0.00253 2.07257 R9 2.88574 0.00201 -0.00004 0.00716 0.00711 2.89285 R10 2.67708 0.00103 0.00003 0.00143 0.00146 2.67854 R11 2.05695 0.00092 0.00001 0.00228 0.00229 2.05925 R12 2.05875 0.00079 0.00001 0.00202 0.00203 2.06078 R13 2.87671 0.00147 -0.00002 0.00493 0.00491 2.88163 R14 2.05645 0.00092 0.00002 0.00207 0.00210 2.05854 R15 2.05845 0.00091 0.00001 0.00230 0.00231 2.06076 R16 2.05605 0.00087 0.00001 0.00217 0.00218 2.05823 R17 2.45709 0.00177 0.00008 0.00130 0.00138 2.45847 R18 2.68518 0.00031 0.00009 -0.00077 -0.00068 2.68450 R19 1.82620 0.00158 0.00002 0.00235 0.00237 1.82856 A1 1.89419 -0.00023 -0.00001 -0.00111 -0.00111 1.89307 A2 1.89380 -0.00024 0.00001 -0.00141 -0.00140 1.89241 A3 1.91453 0.00030 -0.00002 0.00222 0.00219 1.91672 A4 1.89543 -0.00025 0.00002 -0.00211 -0.00209 1.89334 A5 1.94076 0.00017 0.00000 0.00105 0.00105 1.94181 A6 1.92421 0.00022 0.00000 0.00122 0.00122 1.92543 A7 1.93507 -0.00013 0.00009 -0.00190 -0.00180 1.93327 A8 1.99219 0.00010 -0.00009 0.00336 0.00326 1.99545 A9 1.85236 0.00081 -0.00003 0.00621 0.00617 1.85853 A10 1.90402 0.00000 0.00003 -0.00317 -0.00314 1.90088 A11 1.85302 -0.00027 0.00003 -0.00403 -0.00400 1.84903 A12 1.92169 -0.00053 -0.00002 -0.00079 -0.00084 1.92085 A13 1.85590 -0.00018 0.00000 -0.00171 -0.00172 1.85418 A14 2.00888 0.00052 -0.00009 0.00362 0.00353 2.01241 A15 1.95086 -0.00059 -0.00001 -0.00355 -0.00356 1.94729 A16 1.92534 -0.00017 0.00003 -0.00054 -0.00051 1.92484 A17 1.89695 0.00023 0.00007 -0.00028 -0.00022 1.89674 A18 1.82474 0.00019 0.00000 0.00233 0.00233 1.82707 A19 1.86269 -0.00002 0.00005 -0.00007 -0.00002 1.86266 A20 1.91661 0.00002 -0.00003 0.00142 0.00139 1.91800 A21 1.98320 0.00030 -0.00008 0.00327 0.00319 1.98639 A22 1.85685 -0.00007 0.00003 -0.00295 -0.00291 1.85393 A23 1.90529 -0.00010 0.00009 -0.00189 -0.00180 1.90349 A24 1.93355 -0.00016 -0.00004 -0.00025 -0.00030 1.93326 A25 1.95839 0.00011 -0.00004 0.00128 0.00124 1.95963 A26 1.93143 0.00015 0.00001 0.00069 0.00070 1.93213 A27 1.92821 0.00017 -0.00002 0.00126 0.00124 1.92945 A28 1.88104 -0.00014 0.00002 -0.00104 -0.00102 1.88001 A29 1.87921 -0.00016 0.00002 -0.00117 -0.00116 1.87805 A30 1.88288 -0.00017 0.00002 -0.00120 -0.00119 1.88169 A31 1.96176 0.00092 -0.00012 0.00788 0.00776 1.96952 A32 1.90961 0.00146 -0.00014 0.00563 0.00549 1.91510 A33 1.74887 0.00149 -0.00019 0.01096 0.01078 1.75965 D1 -1.18491 0.00000 0.00012 -0.00613 -0.00601 -1.19092 D2 0.97369 -0.00003 0.00016 -0.00931 -0.00916 0.96454 D3 3.09343 -0.00007 0.00006 -0.00388 -0.00381 3.08961 D4 3.00291 -0.00002 0.00014 -0.00687 -0.00673 2.99618 D5 -1.12167 -0.00005 0.00018 -0.01005 -0.00988 -1.13155 D6 0.99806 -0.00009 0.00008 -0.00462 -0.00454 0.99352 D7 0.89959 0.00003 0.00012 -0.00572 -0.00560 0.89398 D8 3.05818 0.00000 0.00016 -0.00890 -0.00875 3.04943 D9 -1.10527 -0.00003 0.00006 -0.00347 -0.00341 -1.10868 D10 -1.14676 0.00003 -0.00050 -0.02921 -0.02971 -1.17647 D11 0.99067 0.00002 -0.00052 -0.02884 -0.02936 0.96131 D12 3.06883 0.00020 -0.00059 -0.02586 -0.02646 3.04237 D13 1.02848 -0.00007 -0.00043 -0.03174 -0.03217 0.99631 D14 -3.11728 -0.00008 -0.00045 -0.03137 -0.03182 3.13409 D15 -1.03912 0.00009 -0.00052 -0.02840 -0.02892 -1.06804 D16 3.05547 -0.00070 -0.00038 -0.03887 -0.03925 3.01621 D17 -1.09029 -0.00071 -0.00040 -0.03850 -0.03890 -1.12919 D18 0.98786 -0.00053 -0.00047 -0.03553 -0.03600 0.95186 D19 2.68704 0.00000 0.00004 0.00523 0.00526 2.69231 D20 0.62693 -0.00011 -0.00006 0.00636 0.00630 0.63323 D21 -1.43181 0.00032 -0.00011 0.01282 0.01271 -1.41910 D22 2.48426 -0.00014 0.00037 0.00088 0.00125 2.48551 D23 0.47844 -0.00006 0.00032 0.00367 0.00400 0.48244 D24 -1.69803 -0.00009 0.00046 0.00046 0.00092 -1.69711 D25 -1.69921 -0.00014 0.00033 0.00077 0.00110 -1.69811 D26 2.57816 -0.00006 0.00028 0.00356 0.00384 2.58200 D27 0.40168 -0.00009 0.00042 0.00035 0.00077 0.40245 D28 0.33729 0.00015 0.00043 0.00145 0.00188 0.33917 D29 -1.66852 0.00023 0.00038 0.00424 0.00462 -1.66390 D30 2.43818 0.00020 0.00052 0.00103 0.00154 2.43973 D31 1.02321 -0.00063 -0.00021 -0.00849 -0.00870 1.01451 D32 -1.01978 -0.00020 -0.00025 -0.00414 -0.00439 -1.02418 D33 -3.07582 -0.00021 -0.00032 -0.00460 -0.00492 -3.08073 D34 1.06468 0.00001 -0.00008 0.00107 0.00099 1.06568 D35 -1.03709 0.00001 -0.00008 0.00105 0.00097 -1.03612 D36 -3.12128 0.00001 -0.00010 0.00130 0.00120 -3.12007 D37 3.14137 0.00011 -0.00002 0.00177 0.00175 -3.14007 D38 1.03959 0.00011 -0.00002 0.00175 0.00173 1.04132 D39 -1.04459 0.00011 -0.00003 0.00200 0.00196 -1.04263 D40 -1.10265 -0.00012 0.00005 -0.00310 -0.00304 -1.10570 D41 3.07876 -0.00013 0.00005 -0.00312 -0.00306 3.07569 D42 0.99457 -0.00012 0.00004 -0.00287 -0.00283 0.99174 D43 -1.70356 -0.00019 0.00046 0.05036 0.05083 -1.65273 Item Value Threshold Converged? Maximum Force 0.002007 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.079990 0.001800 NO RMS Displacement 0.024547 0.001200 NO Predicted change in Energy=-9.745941D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.194761 1.722120 1.688592 2 6 0 -0.600693 1.965282 0.808691 3 1 0 -1.277972 2.170048 -0.018849 4 1 0 -0.029418 2.867082 1.017967 5 6 0 0.329642 0.817514 0.484796 6 1 0 1.095340 0.713827 1.250403 7 6 0 -0.373540 -0.532702 0.298942 8 1 0 -0.768068 -0.811106 1.283683 9 6 0 -1.492831 -0.549220 -0.745260 10 1 0 -1.433677 -1.511527 -1.253126 11 1 0 -1.302113 0.208814 -1.505680 12 6 0 -2.888666 -0.382993 -0.154237 13 1 0 -3.006228 0.566526 0.366570 14 1 0 -3.103432 -1.180735 0.557584 15 1 0 -3.643313 -0.424169 -0.938518 16 8 0 1.031222 1.186415 -0.734356 17 8 0 2.188409 0.602777 -0.847494 18 8 0 0.531026 -1.536954 -0.128057 19 8 0 1.582329 -1.669118 0.818161 20 1 0 2.251957 -1.089872 0.427793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089159 0.000000 3 H 1.767177 1.088787 0.000000 4 H 1.765984 1.087840 1.766276 0.000000 5 C 2.142718 1.512549 2.160423 2.148005 0.000000 6 H 2.540321 2.153551 3.060097 2.440414 1.087750 7 C 2.773041 2.559564 2.867725 3.491983 1.533652 8 H 2.600626 2.821695 3.293003 3.761021 2.120281 9 C 3.342375 3.087620 2.822810 4.113596 2.588901 10 H 4.378042 4.127124 3.886088 5.128550 3.399131 11 H 3.536240 2.988894 2.461238 3.880070 2.644832 12 C 3.270602 3.417082 3.021702 4.484680 3.493864 13 H 2.522806 2.817550 2.388869 3.818150 3.347387 14 H 3.653597 4.027925 3.859058 5.103561 3.972945 15 H 4.183739 4.244968 3.629131 5.265017 4.399087 16 O 3.333565 2.377136 2.609955 2.649573 1.454178 17 O 4.373842 3.518304 3.893429 3.677741 2.296982 18 O 4.110975 3.797887 4.126290 4.585085 2.441243 19 O 4.468823 4.239640 4.860155 4.818170 2.804229 20 H 4.623503 4.197221 4.825657 4.605482 2.708628 6 7 8 9 10 6 H 0.000000 7 C 2.148655 0.000000 8 H 2.408074 1.096758 0.000000 9 C 3.503797 1.530831 2.170363 0.000000 10 H 4.197116 2.119175 2.714594 1.089707 0.000000 11 H 3.687657 2.160730 3.017613 1.090517 1.743750 12 C 4.364440 2.560009 2.597658 1.524891 2.144327 13 H 4.198300 2.853756 2.783581 2.184359 3.068328 14 H 4.658224 2.817650 2.473412 2.165698 2.485191 15 H 5.342400 3.497785 3.654439 2.162766 2.482703 16 O 2.041254 2.448759 3.361550 3.063232 3.691034 17 O 2.368185 3.027740 3.909187 3.858638 4.213588 18 O 2.699003 1.417423 2.051222 2.335071 2.264174 19 O 2.470307 2.320873 2.545047 3.626992 3.662152 20 H 2.295164 2.687057 3.151319 3.961287 4.072736 11 12 13 14 15 11 H 0.000000 12 C 2.166514 0.000000 13 H 2.556812 1.089334 0.000000 14 H 3.071263 1.090507 1.760357 0.000000 15 H 2.490693 1.089166 1.758013 1.761302 0.000000 16 O 2.644825 4.262054 4.230520 4.936382 4.948428 17 O 3.573817 5.218145 5.334746 5.758363 5.922152 18 O 2.882005 3.609238 4.145051 3.715680 4.395479 19 O 4.152936 4.752838 5.124148 4.718344 5.651827 20 H 4.249273 5.221536 5.513249 5.357732 6.088035 16 17 18 19 20 16 O 0.000000 17 O 1.300967 0.000000 18 O 2.834525 2.800529 0.000000 19 O 3.296680 2.881536 1.420576 0.000000 20 H 2.832361 2.120250 1.862916 0.967634 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.218295 1.716175 1.682868 2 6 0 -0.622035 1.963561 0.805632 3 1 0 -1.296999 2.162137 -0.025301 4 1 0 -0.059201 2.870183 1.016936 5 6 0 0.319244 0.823242 0.487091 6 1 0 1.082090 0.726421 1.256435 7 6 0 -0.371917 -0.532848 0.298927 8 1 0 -0.768860 -0.813757 1.281985 9 6 0 -1.486016 -0.559344 -0.750608 10 1 0 -1.416521 -1.521508 -1.257433 11 1 0 -1.297892 0.199668 -1.510699 12 6 0 -2.885987 -0.404162 -0.166405 13 1 0 -3.013844 0.544745 0.353092 14 1 0 -3.097599 -1.203115 0.545003 15 1 0 -3.636501 -0.452124 -0.954258 16 8 0 1.023605 1.196994 -0.728976 17 8 0 2.186080 0.622808 -0.836117 18 8 0 0.542909 -1.529945 -0.122952 19 8 0 1.590714 -1.652758 0.828392 20 1 0 2.257423 -1.068315 0.440782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547594 1.3331113 0.9833011 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 514.0940755433 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 = 514.0811462542 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p72.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006036 0.001272 0.001416 Ang= 0.73 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863221728 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000067120 -0.000206128 0.000025600 2 6 0.000397966 -0.000213919 -0.000381676 3 1 -0.000215391 -0.000100848 -0.000152412 4 1 0.000084230 0.000089735 0.000038741 5 6 0.000369850 0.000029827 0.000291473 6 1 -0.000021430 0.000023571 0.000384687 7 6 -0.000432693 -0.000549433 -0.000012255 8 1 -0.000118367 0.000198728 0.000118556 9 6 0.000245860 -0.000104724 0.000155155 10 1 0.000130131 -0.000137153 -0.000055521 11 1 0.000052336 0.000159271 -0.000049246 12 6 0.000399176 0.000064029 0.000122557 13 1 0.000067313 0.000287047 0.000076736 14 1 0.000013430 -0.000081892 0.000066925 15 1 0.000037567 -0.000015755 -0.000138866 16 8 -0.000967947 0.000886277 -0.000607145 17 8 0.000099429 0.000058081 0.000273704 18 8 0.000602860 0.000080339 -0.000182810 19 8 -0.001370232 -0.000880486 0.001252309 20 1 0.000558791 0.000413432 -0.001226510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370232 RMS 0.000421937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001351430 RMS 0.000397143 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= -1.91D-05 DEPred=-9.75D-05 R= 1.96D-01 Trust test= 1.96D-01 RLast= 1.17D-01 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00256 0.00306 0.00484 0.00537 0.00791 Eigenvalues --- 0.01456 0.03002 0.03463 0.03751 0.03985 Eigenvalues --- 0.04740 0.05046 0.05356 0.05511 0.05556 Eigenvalues --- 0.05753 0.05771 0.07655 0.08161 0.08504 Eigenvalues --- 0.12344 0.14940 0.15996 0.16000 0.16000 Eigenvalues --- 0.16004 0.16023 0.16056 0.17161 0.18673 Eigenvalues --- 0.19712 0.21395 0.22617 0.26395 0.28180 Eigenvalues --- 0.28724 0.29337 0.30449 0.30859 0.33571 Eigenvalues --- 0.34033 0.34093 0.34106 0.34147 0.34204 Eigenvalues --- 0.34280 0.34323 0.34529 0.35841 0.37384 Eigenvalues --- 0.38140 0.40774 0.51185 0.59055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.64232607D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54008 0.45992 Iteration 1 RMS(Cart)= 0.02652725 RMS(Int)= 0.00040881 Iteration 2 RMS(Cart)= 0.00043770 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05821 0.00003 -0.00089 0.00140 0.00051 2.05872 R2 2.05751 0.00023 -0.00089 0.00178 0.00089 2.05840 R3 2.05572 0.00013 -0.00095 0.00162 0.00067 2.05639 R4 2.85830 -0.00064 -0.00287 0.00335 0.00047 2.85877 R5 2.05555 0.00026 -0.00106 0.00209 0.00103 2.05658 R6 2.89818 0.00040 -0.00305 0.00473 0.00168 2.89987 R7 2.74800 0.00010 -0.00039 0.00020 -0.00019 2.74781 R8 2.07257 0.00010 -0.00116 0.00197 0.00081 2.07338 R9 2.89285 -0.00080 -0.00327 0.00340 0.00013 2.89298 R10 2.67854 0.00019 -0.00067 0.00099 0.00032 2.67886 R11 2.05925 0.00015 -0.00105 0.00185 0.00080 2.06005 R12 2.06078 0.00016 -0.00093 0.00163 0.00070 2.06148 R13 2.88163 -0.00040 -0.00226 0.00258 0.00032 2.88195 R14 2.05854 0.00028 -0.00096 0.00205 0.00108 2.05963 R15 2.06076 0.00010 -0.00106 0.00177 0.00070 2.06146 R16 2.05823 0.00008 -0.00100 0.00162 0.00062 2.05885 R17 2.45847 0.00004 -0.00063 0.00062 -0.00001 2.45846 R18 2.68450 -0.00054 0.00031 -0.00213 -0.00182 2.68268 R19 1.82856 0.00113 -0.00109 0.00248 0.00139 1.82995 A1 1.89307 0.00010 0.00051 -0.00103 -0.00052 1.89255 A2 1.89241 0.00012 0.00064 -0.00057 0.00008 1.89248 A3 1.91672 -0.00033 -0.00101 0.00027 -0.00074 1.91598 A4 1.89334 0.00009 0.00096 -0.00069 0.00027 1.89361 A5 1.94181 -0.00003 -0.00048 0.00052 0.00003 1.94185 A6 1.92543 0.00006 -0.00056 0.00144 0.00088 1.92630 A7 1.93327 0.00015 0.00083 -0.00108 -0.00026 1.93301 A8 1.99545 -0.00062 -0.00150 -0.00167 -0.00317 1.99228 A9 1.85853 -0.00062 -0.00284 0.00192 -0.00091 1.85761 A10 1.90088 0.00018 0.00144 -0.00032 0.00112 1.90200 A11 1.84903 0.00021 0.00184 0.00056 0.00239 1.85142 A12 1.92085 0.00075 0.00039 0.00082 0.00122 1.92207 A13 1.85418 -0.00010 0.00079 -0.00281 -0.00203 1.85216 A14 2.01241 -0.00110 -0.00162 -0.00133 -0.00296 2.00945 A15 1.94729 0.00135 0.00164 0.00212 0.00376 1.95106 A16 1.92484 0.00050 0.00023 -0.00032 -0.00010 1.92474 A17 1.89674 -0.00027 0.00010 0.00094 0.00105 1.89778 A18 1.82707 -0.00035 -0.00107 0.00161 0.00054 1.82761 A19 1.86266 0.00006 0.00001 0.00104 0.00105 1.86372 A20 1.91800 0.00014 -0.00064 0.00022 -0.00042 1.91758 A21 1.98639 -0.00049 -0.00147 0.00032 -0.00115 1.98524 A22 1.85393 -0.00006 0.00134 -0.00151 -0.00016 1.85377 A23 1.90349 0.00033 0.00083 0.00141 0.00224 1.90573 A24 1.93326 0.00004 0.00014 -0.00150 -0.00136 1.93189 A25 1.95963 -0.00014 -0.00057 0.00004 -0.00053 1.95910 A26 1.93213 0.00002 -0.00032 0.00072 0.00040 1.93253 A27 1.92945 -0.00015 -0.00057 0.00044 -0.00013 1.92932 A28 1.88001 0.00008 0.00047 -0.00031 0.00016 1.88017 A29 1.87805 0.00012 0.00053 -0.00055 -0.00001 1.87804 A30 1.88169 0.00008 0.00055 -0.00040 0.00014 1.88184 A31 1.96952 -0.00049 -0.00357 0.00396 0.00039 1.96990 A32 1.91510 0.00026 -0.00253 0.00408 0.00155 1.91666 A33 1.75965 -0.00122 -0.00496 0.00400 -0.00096 1.75869 D1 -1.19092 0.00002 0.00276 -0.00144 0.00133 -1.18959 D2 0.96454 -0.00008 0.00421 -0.00398 0.00023 0.96477 D3 3.08961 0.00004 0.00175 -0.00261 -0.00086 3.08875 D4 2.99618 0.00013 0.00310 -0.00065 0.00245 2.99863 D5 -1.13155 0.00003 0.00454 -0.00320 0.00135 -1.13020 D6 0.99352 0.00014 0.00209 -0.00183 0.00026 0.99378 D7 0.89398 0.00000 0.00258 -0.00108 0.00150 0.89548 D8 3.04943 -0.00010 0.00402 -0.00362 0.00040 3.04984 D9 -1.10868 0.00002 0.00157 -0.00225 -0.00069 -1.10937 D10 -1.17647 0.00014 0.01367 0.00664 0.02030 -1.15616 D11 0.96131 0.00001 0.01350 0.00327 0.01678 0.97809 D12 3.04237 -0.00021 0.01217 0.00606 0.01823 3.06059 D13 0.99631 0.00004 0.01480 0.00375 0.01855 1.01485 D14 3.13409 -0.00009 0.01463 0.00038 0.01502 -3.13408 D15 -1.06804 -0.00031 0.01330 0.00317 0.01647 -1.05157 D16 3.01621 0.00082 0.01805 0.00469 0.02274 3.03895 D17 -1.12919 0.00069 0.01789 0.00132 0.01921 -1.10998 D18 0.95186 0.00047 0.01656 0.00411 0.02067 0.97253 D19 2.69231 0.00006 -0.00242 -0.00592 -0.00834 2.68397 D20 0.63323 0.00008 -0.00290 -0.00587 -0.00877 0.62446 D21 -1.41910 -0.00064 -0.00584 -0.00622 -0.01207 -1.43116 D22 2.48551 0.00047 -0.00058 0.02643 0.02585 2.51136 D23 0.48244 0.00043 -0.00184 0.02753 0.02569 0.50812 D24 -1.69711 0.00063 -0.00042 0.02910 0.02868 -1.66844 D25 -1.69811 -0.00004 -0.00051 0.02155 0.02105 -1.67706 D26 2.58200 -0.00008 -0.00177 0.02265 0.02088 2.60288 D27 0.40245 0.00012 -0.00035 0.02423 0.02388 0.42632 D28 0.33917 -0.00031 -0.00086 0.02339 0.02252 0.36169 D29 -1.66390 -0.00034 -0.00213 0.02448 0.02236 -1.64154 D30 2.43973 -0.00014 -0.00071 0.02606 0.02535 2.46508 D31 1.01451 0.00059 0.00400 -0.00228 0.00172 1.01624 D32 -1.02418 0.00009 0.00202 -0.00065 0.00137 -1.02280 D33 -3.08073 -0.00018 0.00226 -0.00156 0.00070 -3.08003 D34 1.06568 -0.00002 -0.00046 0.00011 -0.00034 1.06533 D35 -1.03612 -0.00005 -0.00045 -0.00001 -0.00046 -1.03658 D36 -3.12007 -0.00006 -0.00055 -0.00026 -0.00081 -3.12088 D37 -3.14007 -0.00002 -0.00080 0.00262 0.00181 -3.13825 D38 1.04132 -0.00005 -0.00080 0.00249 0.00170 1.04302 D39 -1.04263 -0.00007 -0.00090 0.00225 0.00135 -1.04128 D40 -1.10570 0.00013 0.00140 0.00077 0.00216 -1.10353 D41 3.07569 0.00010 0.00141 0.00064 0.00205 3.07774 D42 0.99174 0.00009 0.00130 0.00040 0.00170 0.99344 D43 -1.65273 -0.00094 -0.02338 -0.03742 -0.06079 -1.71353 Item Value Threshold Converged? Maximum Force 0.001351 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.086503 0.001800 NO RMS Displacement 0.026592 0.001200 NO Predicted change in Energy=-7.134742D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.195140 1.701481 1.707770 2 6 0 -0.614662 1.954824 0.821362 3 1 0 -1.305108 2.153496 0.002643 4 1 0 -0.052028 2.863378 1.026634 5 6 0 0.325100 0.818661 0.482923 6 1 0 1.100493 0.720947 1.240291 7 6 0 -0.369341 -0.537726 0.301847 8 1 0 -0.767071 -0.810328 1.287400 9 6 0 -1.485219 -0.562148 -0.745945 10 1 0 -1.438065 -1.536097 -1.233370 11 1 0 -1.281415 0.176996 -1.521936 12 6 0 -2.879829 -0.360472 -0.162674 13 1 0 -2.983330 0.603350 0.335558 14 1 0 -3.109145 -1.138022 0.567292 15 1 0 -3.633279 -0.407916 -0.948207 16 8 0 1.006230 1.199777 -0.743923 17 8 0 2.173221 0.638653 -0.869520 18 8 0 0.539233 -1.542343 -0.116256 19 8 0 1.587096 -1.668852 0.833100 20 1 0 2.277474 -1.135648 0.412617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089430 0.000000 3 H 1.767447 1.089260 0.000000 4 H 1.766538 1.088193 1.767117 0.000000 5 C 2.142604 1.512798 2.161026 2.149119 0.000000 6 H 2.539669 2.153999 3.061190 2.442123 1.088296 7 C 2.769948 2.557906 2.864936 3.491921 1.534543 8 H 2.582468 2.808289 3.274804 3.751720 2.119818 9 C 3.350952 3.090221 2.822684 4.114645 2.587278 10 H 4.380779 4.133575 3.893392 5.136545 3.405774 11 H 3.572464 3.016003 2.496288 3.901698 2.648034 12 C 3.253980 3.385248 2.971045 4.450182 3.475445 13 H 2.507286 2.770032 2.308726 3.765348 3.318702 14 H 3.609278 3.981544 3.795717 5.056497 3.953450 15 H 4.177115 4.222080 3.589613 5.237052 4.384220 16 O 3.332947 2.376448 2.609449 2.649971 1.454077 17 O 4.372401 3.516203 3.892839 3.673763 2.297185 18 O 4.105791 3.800103 4.132186 4.589789 2.445243 19 O 4.457021 4.240154 4.864653 4.823410 2.811224 20 H 4.667523 4.252357 4.880721 4.668597 2.763337 6 7 8 9 10 6 H 0.000000 7 C 2.150661 0.000000 8 H 2.415537 1.097185 0.000000 9 C 3.503908 1.530898 2.170673 0.000000 10 H 4.202085 2.120332 2.707628 1.090130 0.000000 11 H 3.687718 2.160762 3.021874 1.090886 1.744275 12 C 4.356689 2.559248 2.601697 1.525062 2.146431 13 H 4.184493 2.852390 2.795763 2.184575 3.070278 14 H 4.650779 2.817329 2.472094 2.166415 2.488644 15 H 5.335958 3.497538 3.657187 2.163066 2.484567 16 O 2.043347 2.450459 3.363242 3.051509 3.701236 17 O 2.368295 3.036543 3.923923 3.852452 4.231231 18 O 2.697724 1.417594 2.052444 2.335744 2.271055 19 O 2.472595 2.321491 2.546675 3.627299 3.665995 20 H 2.348887 2.715770 3.184389 3.978571 4.083486 11 12 13 14 15 11 H 0.000000 12 C 2.165963 0.000000 13 H 2.555108 1.089908 0.000000 14 H 3.071603 1.090880 1.761223 0.000000 15 H 2.490492 1.089495 1.758733 1.761961 0.000000 16 O 2.623872 4.227728 4.175835 4.911304 4.914413 17 O 3.545883 5.199154 5.295610 5.755380 5.900588 18 O 2.871728 3.617867 4.149287 3.733815 4.403285 19 O 4.145082 4.759920 5.128279 4.733615 5.658208 20 H 4.258076 5.246868 5.541309 5.388839 6.108881 16 17 18 19 20 16 O 0.000000 17 O 1.300962 0.000000 18 O 2.851539 2.827379 0.000000 19 O 3.324672 2.926951 1.419612 0.000000 20 H 2.899630 2.191549 1.861878 0.968368 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.231467 1.665558 1.716861 2 6 0 -0.651138 1.936030 0.835430 3 1 0 -1.340915 2.129408 0.014881 4 1 0 -0.105275 2.852445 1.050793 5 6 0 0.309731 0.818997 0.492608 6 1 0 1.082997 0.728518 1.253042 7 6 0 -0.360305 -0.547636 0.297191 8 1 0 -0.758067 -0.835020 1.278522 9 6 0 -1.470480 -0.582782 -0.756339 10 1 0 -1.404150 -1.551795 -1.251312 11 1 0 -1.275687 0.166023 -1.525351 12 6 0 -2.871187 -0.409882 -0.178464 13 1 0 -2.993733 0.547947 0.326952 14 1 0 -3.090600 -1.197153 0.544089 15 1 0 -3.619871 -0.463929 -0.968116 16 8 0 0.990149 1.221710 -0.727717 17 8 0 2.167249 0.681800 -0.851960 18 8 0 0.567498 -1.533039 -0.124394 19 8 0 1.612752 -1.649171 0.829155 20 1 0 2.295864 -1.100769 0.416421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9358046 1.3359298 0.9852814 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 513.6621995487 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 = 513.6492244750 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p72.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.004181 -0.000525 -0.006350 Ang= -0.87 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863239933 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000131636 -0.000069846 -0.000102142 2 6 0.000271629 0.000067179 -0.000364318 3 1 0.000268493 0.000054316 0.000083210 4 1 0.000041622 -0.000151803 -0.000031437 5 6 0.000382907 -0.000367343 0.000349470 6 1 -0.000073766 -0.000184106 -0.000141224 7 6 -0.000111605 0.000347361 0.000343401 8 1 -0.000020707 -0.000039118 -0.000176588 9 6 0.000301074 -0.000086391 0.000101503 10 1 -0.000021744 0.000041549 0.000197742 11 1 0.000149847 0.000038744 0.000180722 12 6 0.000067743 -0.000030814 0.000230016 13 1 -0.000132369 -0.000424622 -0.000183373 14 1 0.000020328 0.000079807 -0.000089667 15 1 0.000187491 -0.000047883 0.000022600 16 8 -0.000841302 0.000617083 -0.000326586 17 8 0.000104793 -0.000465399 0.000384333 18 8 -0.000391674 0.000203059 -0.001013832 19 8 0.000363708 0.000154836 0.000512560 20 1 -0.000698102 0.000263391 0.000023610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013832 RMS 0.000300467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002004886 RMS 0.000421107 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= -1.82D-05 DEPred=-7.13D-05 R= 2.55D-01 Trust test= 2.55D-01 RLast= 1.12D-01 DXMaxT set to 1.26D-01 ITU= 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00304 0.00335 0.00484 0.00540 0.00806 Eigenvalues --- 0.01615 0.03001 0.03496 0.03950 0.04434 Eigenvalues --- 0.04725 0.05014 0.05357 0.05495 0.05557 Eigenvalues --- 0.05732 0.05786 0.07624 0.08093 0.08503 Eigenvalues --- 0.12409 0.15849 0.15980 0.16000 0.16002 Eigenvalues --- 0.16004 0.16055 0.16487 0.17419 0.18768 Eigenvalues --- 0.20124 0.21599 0.25315 0.26474 0.28703 Eigenvalues --- 0.29132 0.29460 0.30849 0.30880 0.33582 Eigenvalues --- 0.33955 0.34058 0.34108 0.34140 0.34197 Eigenvalues --- 0.34292 0.34312 0.34558 0.35869 0.37151 Eigenvalues --- 0.40114 0.42992 0.50650 0.58818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.11958482D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40079 0.34966 0.24955 Iteration 1 RMS(Cart)= 0.01402049 RMS(Int)= 0.00007122 Iteration 2 RMS(Cart)= 0.00009760 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05872 -0.00014 -0.00079 0.00064 -0.00015 2.05857 R2 2.05840 -0.00023 -0.00102 0.00080 -0.00022 2.05819 R3 2.05639 -0.00011 -0.00092 0.00081 -0.00011 2.05627 R4 2.85877 -0.00062 -0.00184 0.00052 -0.00133 2.85745 R5 2.05658 -0.00013 -0.00119 0.00100 -0.00020 2.05638 R6 2.89987 -0.00033 -0.00266 0.00173 -0.00093 2.89894 R7 2.74781 -0.00036 -0.00010 0.00007 -0.00002 2.74778 R8 2.07338 -0.00014 -0.00112 0.00083 -0.00028 2.07309 R9 2.89298 -0.00072 -0.00185 0.00022 -0.00163 2.89134 R10 2.67886 -0.00076 -0.00056 0.00025 -0.00030 2.67856 R11 2.06005 -0.00013 -0.00105 0.00091 -0.00014 2.05990 R12 2.06148 -0.00007 -0.00092 0.00084 -0.00009 2.06139 R13 2.88195 -0.00019 -0.00142 0.00081 -0.00061 2.88134 R14 2.05963 -0.00044 -0.00117 0.00076 -0.00041 2.05921 R15 2.06146 -0.00012 -0.00100 0.00084 -0.00016 2.06130 R16 2.05885 -0.00014 -0.00092 0.00075 -0.00016 2.05868 R17 2.45846 0.00026 -0.00034 0.00115 0.00081 2.45927 R18 2.68268 0.00007 0.00126 -0.00023 0.00103 2.68371 R19 1.82995 -0.00037 -0.00142 0.00150 0.00008 1.83003 A1 1.89255 0.00012 0.00059 0.00002 0.00061 1.89316 A2 1.89248 0.00012 0.00030 0.00004 0.00035 1.89283 A3 1.91598 -0.00012 -0.00010 -0.00050 -0.00061 1.91538 A4 1.89361 0.00003 0.00036 -0.00012 0.00024 1.89385 A5 1.94185 0.00002 -0.00028 0.00033 0.00004 1.94189 A6 1.92630 -0.00017 -0.00083 0.00023 -0.00059 1.92571 A7 1.93301 -0.00013 0.00060 0.00014 0.00075 1.93376 A8 1.99228 0.00109 0.00108 0.00042 0.00151 1.99379 A9 1.85761 -0.00043 -0.00099 -0.00084 -0.00184 1.85578 A10 1.90200 -0.00045 0.00011 -0.00051 -0.00040 1.90160 A11 1.85142 0.00029 -0.00044 0.00116 0.00072 1.85214 A12 1.92207 -0.00041 -0.00052 -0.00031 -0.00083 1.92124 A13 1.85216 0.00008 0.00164 0.00002 0.00166 1.85382 A14 2.00945 0.00111 0.00089 0.00015 0.00105 2.01050 A15 1.95106 -0.00104 -0.00136 -0.00095 -0.00232 1.94874 A16 1.92474 -0.00034 0.00018 0.00075 0.00093 1.92567 A17 1.89778 0.00035 -0.00057 0.00117 0.00059 1.89838 A18 1.82761 -0.00018 -0.00091 -0.00103 -0.00193 1.82568 A19 1.86372 -0.00014 -0.00062 -0.00023 -0.00086 1.86286 A20 1.91758 -0.00029 -0.00010 -0.00023 -0.00032 1.91726 A21 1.98524 0.00044 -0.00011 0.00017 0.00006 1.98530 A22 1.85377 0.00014 0.00083 -0.00007 0.00076 1.85453 A23 1.90573 -0.00032 -0.00089 0.00008 -0.00082 1.90492 A24 1.93189 0.00013 0.00089 0.00025 0.00114 1.93303 A25 1.95910 0.00030 0.00001 0.00057 0.00058 1.95967 A26 1.93253 -0.00001 -0.00041 0.00041 0.00000 1.93252 A27 1.92932 -0.00024 -0.00023 -0.00071 -0.00093 1.92838 A28 1.88017 -0.00009 0.00016 0.00004 0.00020 1.88037 A29 1.87804 -0.00002 0.00030 -0.00017 0.00012 1.87816 A30 1.88184 0.00006 0.00021 -0.00016 0.00005 1.88189 A31 1.96990 -0.00133 -0.00217 -0.00132 -0.00349 1.96641 A32 1.91666 -0.00200 -0.00230 -0.00112 -0.00342 1.91323 A33 1.75869 -0.00085 -0.00211 -0.00206 -0.00417 1.75452 D1 -1.18959 -0.00002 0.00070 -0.00252 -0.00182 -1.19140 D2 0.96477 0.00009 0.00215 -0.00277 -0.00062 0.96414 D3 3.08875 -0.00006 0.00147 -0.00350 -0.00203 3.08672 D4 2.99863 -0.00011 0.00021 -0.00242 -0.00221 2.99642 D5 -1.13020 0.00000 0.00166 -0.00267 -0.00101 -1.13122 D6 0.99378 -0.00015 0.00098 -0.00340 -0.00242 0.99136 D7 0.89548 -0.00006 0.00050 -0.00264 -0.00214 0.89334 D8 3.04984 0.00006 0.00194 -0.00289 -0.00094 3.04889 D9 -1.10937 -0.00009 0.00126 -0.00361 -0.00235 -1.11172 D10 -1.15616 -0.00028 -0.00475 0.00250 -0.00225 -1.15841 D11 0.97809 0.00006 -0.00273 0.00357 0.00084 0.97893 D12 3.06059 -0.00017 -0.00432 0.00160 -0.00272 3.05788 D13 1.01485 -0.00001 -0.00308 0.00260 -0.00049 1.01437 D14 -3.13408 0.00032 -0.00106 0.00367 0.00261 -3.13147 D15 -1.05157 0.00009 -0.00265 0.00170 -0.00095 -1.05252 D16 3.03895 -0.00016 -0.00383 0.00353 -0.00031 3.03865 D17 -1.10998 0.00018 -0.00181 0.00460 0.00279 -1.10719 D18 0.97253 -0.00005 -0.00340 0.00263 -0.00077 0.97176 D19 2.68397 -0.00024 0.00368 -0.00057 0.00311 2.68708 D20 0.62446 -0.00002 0.00368 -0.00089 0.00279 0.62725 D21 -1.43116 0.00056 0.00406 -0.00078 0.00328 -1.42788 D22 2.51136 -0.00053 -0.01580 -0.00452 -0.02033 2.49103 D23 0.50812 -0.00048 -0.01639 -0.00421 -0.02060 0.48753 D24 -1.66844 -0.00076 -0.01741 -0.00448 -0.02190 -1.69033 D25 -1.67706 0.00009 -0.01289 -0.00382 -0.01671 -1.69378 D26 2.60288 0.00014 -0.01347 -0.00351 -0.01698 2.58590 D27 0.42632 -0.00014 -0.01450 -0.00378 -0.01828 0.40804 D28 0.36169 0.00023 -0.01397 -0.00266 -0.01663 0.34507 D29 -1.64154 0.00029 -0.01455 -0.00234 -0.01689 -1.65844 D30 2.46508 0.00001 -0.01558 -0.00262 -0.01820 2.44688 D31 1.01624 -0.00035 0.00114 -0.00329 -0.00215 1.01408 D32 -1.02280 -0.00005 0.00027 -0.00348 -0.00321 -1.02601 D33 -3.08003 0.00027 0.00081 -0.00437 -0.00356 -3.08359 D34 1.06533 0.00009 -0.00004 0.00215 0.00210 1.06744 D35 -1.03658 0.00001 0.00003 0.00143 0.00146 -1.03512 D36 -3.12088 0.00010 0.00018 0.00182 0.00200 -3.11888 D37 -3.13825 -0.00003 -0.00152 0.00201 0.00049 -3.13776 D38 1.04302 -0.00011 -0.00145 0.00130 -0.00015 1.04287 D39 -1.04128 -0.00002 -0.00130 0.00169 0.00039 -1.04089 D40 -1.10353 0.00004 -0.00054 0.00212 0.00158 -1.10195 D41 3.07774 -0.00005 -0.00046 0.00141 0.00094 3.07868 D42 0.99344 0.00004 -0.00031 0.00180 0.00148 0.99493 D43 -1.71353 0.00082 0.02374 -0.00504 0.01871 -1.69482 Item Value Threshold Converged? Maximum Force 0.002005 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.049222 0.001800 NO RMS Displacement 0.014020 0.001200 NO Predicted change in Energy=-3.746019D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.186750 1.712796 1.704839 2 6 0 -0.603591 1.961534 0.818983 3 1 0 -1.291147 2.164470 -0.000968 4 1 0 -0.034228 2.865825 1.024210 5 6 0 0.328063 0.818827 0.483306 6 1 0 1.103007 0.716983 1.240438 7 6 0 -0.373437 -0.533502 0.303264 8 1 0 -0.772460 -0.805192 1.288378 9 6 0 -1.487018 -0.554990 -0.745772 10 1 0 -1.429700 -1.522532 -1.244564 11 1 0 -1.288711 0.195760 -1.511918 12 6 0 -2.884097 -0.375345 -0.162047 13 1 0 -2.999236 0.581111 0.347225 14 1 0 -3.105944 -1.164069 0.558043 15 1 0 -3.635314 -0.421929 -0.949647 16 8 0 1.010205 1.194738 -0.744569 17 8 0 2.172030 0.621653 -0.868484 18 8 0 0.531733 -1.540592 -0.115725 19 8 0 1.579766 -1.665130 0.834522 20 1 0 2.262044 -1.118409 0.418093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089351 0.000000 3 H 1.767678 1.089145 0.000000 4 H 1.766646 1.088133 1.767126 0.000000 5 C 2.141490 1.512097 2.160350 2.148030 0.000000 6 H 2.539744 2.153836 3.060765 2.440816 1.088192 7 C 2.769791 2.558152 2.865973 3.491454 1.534051 8 H 2.585602 2.811338 3.278772 3.753816 2.120550 9 C 3.352388 3.092216 2.826405 4.116481 2.586992 10 H 4.384672 4.132723 3.893547 5.133455 3.399592 11 H 3.557993 3.003406 2.481691 3.890363 2.642553 12 C 3.275146 3.409418 3.002349 4.475952 3.487190 13 H 2.531586 2.804860 2.354959 3.803879 3.338554 14 H 3.643460 4.012388 3.832122 5.088497 3.966090 15 H 4.195093 4.242675 3.617260 5.260538 4.393312 16 O 3.330855 2.374239 2.605675 2.648009 1.454064 17 O 4.369667 3.513816 3.889275 3.672353 2.294870 18 O 4.105139 3.798359 4.130804 4.586532 2.442781 19 O 4.452128 4.233200 4.858603 4.813576 2.803598 20 H 4.643879 4.225947 4.855726 4.638358 2.738142 6 7 8 9 10 6 H 0.000000 7 C 2.149859 0.000000 8 H 2.415925 1.097034 0.000000 9 C 3.503024 1.530033 2.170475 0.000000 10 H 4.195863 2.118878 2.713363 1.090053 0.000000 11 H 3.683403 2.159730 3.018291 1.090840 1.744673 12 C 4.365449 2.558308 2.597597 1.524741 2.145495 13 H 4.200558 2.852913 2.786779 2.184530 3.069617 14 H 4.660396 2.815870 2.471301 2.166064 2.487505 15 H 5.342779 3.496008 3.653982 2.162047 2.482546 16 O 2.043799 2.449333 3.363107 3.049209 3.686013 17 O 2.366316 3.030971 3.918924 3.845541 4.208495 18 O 2.694842 1.417433 2.052618 2.333180 2.263145 19 O 2.463032 2.319013 2.545279 3.624211 3.660577 20 H 2.321267 2.702048 3.172336 3.965790 4.068995 11 12 13 14 15 11 H 0.000000 12 C 2.166465 0.000000 13 H 2.555543 1.089690 0.000000 14 H 3.071842 1.090794 1.761104 0.000000 15 H 2.490830 1.089409 1.758568 1.761855 0.000000 16 O 2.621412 4.239113 4.200496 4.919701 4.923060 17 O 3.545719 5.201681 5.312399 5.751591 5.900924 18 O 2.877202 3.609410 4.145321 3.718660 4.394442 19 O 4.146909 4.752133 5.123506 4.720528 5.650298 20 H 4.249688 5.231775 5.529418 5.370006 6.093819 16 17 18 19 20 16 O 0.000000 17 O 1.301391 0.000000 18 O 2.847176 2.816473 0.000000 19 O 3.316139 2.912110 1.420159 0.000000 20 H 2.875680 2.165918 1.859348 0.968411 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.208950 1.690387 1.711602 2 6 0 -0.624432 1.950444 0.829903 3 1 0 -1.310388 2.151783 0.008220 4 1 0 -0.064915 2.858978 1.043308 5 6 0 0.319900 0.819103 0.491167 6 1 0 1.092516 0.720105 1.251052 7 6 0 -0.367434 -0.538898 0.299553 8 1 0 -0.768032 -0.820721 1.281175 9 6 0 -1.476183 -0.564712 -0.754493 10 1 0 -1.407155 -1.528471 -1.259091 11 1 0 -1.281967 0.192780 -1.515031 12 6 0 -2.877488 -0.402514 -0.175812 13 1 0 -3.004269 0.549526 0.338941 14 1 0 -3.094667 -1.197917 0.538329 15 1 0 -3.624781 -0.451508 -0.966990 16 8 0 1.003627 1.209459 -0.731307 17 8 0 2.171577 0.648628 -0.853698 18 8 0 0.549440 -1.534365 -0.121758 19 8 0 1.594513 -1.654589 0.832296 20 1 0 2.273166 -1.098560 0.422317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9393861 1.3366526 0.9866434 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 513.9632574459 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 = 513.9503083994 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p72.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001609 -0.000251 0.004476 Ang= 0.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863272975 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000015181 0.000002151 -0.000050723 2 6 -0.000019880 -0.000052109 -0.000026392 3 1 0.000022158 -0.000062775 0.000024617 4 1 -0.000035397 -0.000073630 -0.000017914 5 6 0.000003384 0.000075542 0.000064746 6 1 -0.000106477 -0.000001431 -0.000116931 7 6 -0.000063221 0.000051933 -0.000061023 8 1 0.000047298 0.000021380 -0.000079106 9 6 -0.000018775 0.000025423 0.000054215 10 1 -0.000009025 0.000066340 0.000056268 11 1 -0.000018563 -0.000033714 0.000079404 12 6 0.000042961 -0.000007564 -0.000007747 13 1 0.000066988 -0.000019220 -0.000033330 14 1 0.000033006 0.000056053 -0.000055427 15 1 0.000049633 -0.000002404 0.000043480 16 8 -0.000108184 0.000021225 0.000091117 17 8 0.000070225 -0.000032537 -0.000078930 18 8 -0.000160337 0.000056806 -0.000029560 19 8 0.000272848 -0.000078772 0.000008546 20 1 -0.000083822 -0.000012694 0.000134691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272848 RMS 0.000068367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290985 RMS 0.000084337 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 DE= -3.30D-05 DEPred=-3.75D-05 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 6.06D-02 DXNew= 2.1213D-01 1.8177D-01 Trust test= 8.82D-01 RLast= 6.06D-02 DXMaxT set to 1.82D-01 ITU= 1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00303 0.00351 0.00492 0.00554 0.00803 Eigenvalues --- 0.01643 0.03408 0.03529 0.03970 0.04389 Eigenvalues --- 0.04734 0.05017 0.05357 0.05519 0.05576 Eigenvalues --- 0.05745 0.05796 0.07642 0.08162 0.08497 Eigenvalues --- 0.12406 0.15881 0.15995 0.16000 0.16000 Eigenvalues --- 0.16025 0.16060 0.16528 0.17426 0.18880 Eigenvalues --- 0.20024 0.21642 0.26217 0.27317 0.28645 Eigenvalues --- 0.29020 0.30689 0.31146 0.33039 0.33634 Eigenvalues --- 0.34050 0.34072 0.34130 0.34157 0.34234 Eigenvalues --- 0.34308 0.34333 0.34826 0.36315 0.36770 Eigenvalues --- 0.40601 0.44137 0.51129 0.58873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.34213343D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.64441 0.12709 0.11338 0.11513 Iteration 1 RMS(Cart)= 0.00210172 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05857 -0.00005 -0.00029 0.00015 -0.00014 2.05843 R2 2.05819 -0.00005 -0.00035 0.00017 -0.00018 2.05801 R3 2.05627 -0.00008 -0.00035 0.00015 -0.00020 2.05607 R4 2.85745 -0.00015 -0.00036 -0.00011 -0.00046 2.85699 R5 2.05638 -0.00016 -0.00043 0.00007 -0.00036 2.05602 R6 2.89894 -0.00020 -0.00082 0.00036 -0.00045 2.89848 R7 2.74778 -0.00003 -0.00005 -0.00010 -0.00015 2.74763 R8 2.07309 -0.00009 -0.00037 0.00013 -0.00025 2.07285 R9 2.89134 -0.00019 -0.00027 -0.00027 -0.00053 2.89081 R10 2.67856 0.00001 -0.00013 0.00016 0.00003 2.67859 R11 2.05990 -0.00009 -0.00040 0.00017 -0.00023 2.05967 R12 2.06139 -0.00008 -0.00036 0.00017 -0.00019 2.06120 R13 2.88134 -0.00019 -0.00042 -0.00004 -0.00046 2.88088 R14 2.05921 -0.00004 -0.00034 0.00014 -0.00020 2.05901 R15 2.06130 -0.00009 -0.00037 0.00015 -0.00022 2.06108 R16 2.05868 -0.00006 -0.00033 0.00016 -0.00017 2.05851 R17 2.45927 0.00009 -0.00044 0.00055 0.00010 2.45937 R18 2.68371 0.00024 0.00013 0.00041 0.00053 2.68424 R19 1.83003 -0.00013 -0.00062 0.00048 -0.00014 1.82989 A1 1.89316 0.00001 0.00003 0.00000 0.00004 1.89320 A2 1.89283 0.00001 0.00002 0.00011 0.00013 1.89296 A3 1.91538 0.00000 0.00013 -0.00015 -0.00002 1.91536 A4 1.89385 0.00004 0.00010 0.00009 0.00018 1.89403 A5 1.94189 -0.00006 -0.00014 -0.00015 -0.00029 1.94160 A6 1.92571 0.00000 -0.00013 0.00011 -0.00002 1.92569 A7 1.93376 0.00008 0.00000 0.00033 0.00033 1.93409 A8 1.99379 -0.00020 -0.00019 -0.00013 -0.00032 1.99347 A9 1.85578 0.00004 0.00015 -0.00030 -0.00014 1.85563 A10 1.90160 0.00005 0.00025 -0.00009 0.00016 1.90177 A11 1.85214 -0.00001 -0.00034 0.00053 0.00018 1.85232 A12 1.92124 0.00005 0.00011 -0.00030 -0.00019 1.92106 A13 1.85382 0.00007 0.00007 0.00006 0.00013 1.85395 A14 2.01050 -0.00029 -0.00010 -0.00046 -0.00056 2.00993 A15 1.94874 0.00012 0.00037 -0.00002 0.00035 1.94909 A16 1.92567 0.00006 -0.00025 0.00023 -0.00002 1.92565 A17 1.89838 -0.00007 -0.00043 0.00038 -0.00005 1.89833 A18 1.82568 0.00012 0.00030 -0.00013 0.00016 1.82584 A19 1.86286 0.00003 0.00007 -0.00001 0.00006 1.86292 A20 1.91726 0.00002 0.00005 -0.00022 -0.00017 1.91709 A21 1.98530 -0.00008 -0.00013 0.00002 -0.00011 1.98519 A22 1.85453 0.00000 0.00010 0.00016 0.00027 1.85479 A23 1.90492 0.00005 -0.00001 0.00012 0.00011 1.90502 A24 1.93303 -0.00001 -0.00006 -0.00006 -0.00012 1.93292 A25 1.95967 -0.00010 -0.00023 -0.00004 -0.00027 1.95941 A26 1.93252 0.00000 -0.00017 0.00016 -0.00001 1.93251 A27 1.92838 0.00001 0.00022 -0.00023 -0.00001 1.92837 A28 1.88037 0.00004 0.00001 0.00010 0.00012 1.88048 A29 1.87816 0.00004 0.00009 0.00001 0.00010 1.87827 A30 1.88189 0.00001 0.00009 0.00001 0.00009 1.88198 A31 1.96641 0.00015 0.00026 -0.00043 -0.00017 1.96624 A32 1.91323 0.00015 0.00023 0.00035 0.00058 1.91381 A33 1.75452 0.00010 0.00046 -0.00017 0.00029 1.75481 D1 -1.19140 0.00001 0.00103 -0.00120 -0.00017 -1.19157 D2 0.96414 0.00000 0.00122 -0.00115 0.00007 0.96421 D3 3.08672 -0.00004 0.00136 -0.00182 -0.00047 3.08626 D4 2.99642 0.00004 0.00100 -0.00101 -0.00001 2.99641 D5 -1.13122 0.00002 0.00119 -0.00096 0.00023 -1.13099 D6 0.99136 -0.00001 0.00132 -0.00163 -0.00031 0.99105 D7 0.89334 0.00003 0.00106 -0.00110 -0.00003 0.89331 D8 3.04889 0.00001 0.00125 -0.00105 0.00020 3.04910 D9 -1.11172 -0.00002 0.00139 -0.00172 -0.00033 -1.11205 D10 -1.15841 0.00002 -0.00042 -0.00013 -0.00054 -1.15896 D11 0.97893 -0.00004 -0.00075 -0.00008 -0.00084 0.97810 D12 3.05788 0.00000 -0.00015 -0.00061 -0.00076 3.05712 D13 1.01437 0.00003 -0.00036 0.00015 -0.00021 1.01416 D14 -3.13147 -0.00003 -0.00070 0.00019 -0.00050 -3.13198 D15 -1.05252 0.00001 -0.00009 -0.00033 -0.00043 -1.05295 D16 3.03865 0.00007 -0.00057 0.00056 -0.00001 3.03864 D17 -1.10719 0.00001 -0.00090 0.00061 -0.00030 -1.10749 D18 0.97176 0.00005 -0.00030 0.00008 -0.00022 0.97153 D19 2.68708 0.00012 0.00019 0.00320 0.00339 2.69047 D20 0.62725 0.00002 0.00029 0.00270 0.00299 0.63024 D21 -1.42788 -0.00007 0.00013 0.00266 0.00279 -1.42509 D22 2.49103 0.00007 0.00118 0.00136 0.00253 2.49357 D23 0.48753 0.00004 0.00099 0.00128 0.00227 0.48980 D24 -1.69033 0.00010 0.00113 0.00151 0.00264 -1.68769 D25 -1.69378 0.00000 0.00101 0.00129 0.00229 -1.69148 D26 2.58590 -0.00003 0.00082 0.00121 0.00204 2.58794 D27 0.40804 0.00003 0.00096 0.00144 0.00240 0.41044 D28 0.34507 0.00000 0.00055 0.00177 0.00232 0.34738 D29 -1.65844 -0.00002 0.00037 0.00169 0.00206 -1.65638 D30 2.44688 0.00004 0.00050 0.00192 0.00242 2.44931 D31 1.01408 0.00018 0.00137 0.00075 0.00212 1.01620 D32 -1.02601 0.00008 0.00133 0.00045 0.00179 -1.02422 D33 -3.08359 -0.00002 0.00167 0.00008 0.00175 -3.08184 D34 1.06744 -0.00002 -0.00078 0.00086 0.00008 1.06751 D35 -1.03512 -0.00001 -0.00053 0.00065 0.00012 -1.03500 D36 -3.11888 -0.00003 -0.00067 0.00068 0.00002 -3.11886 D37 -3.13776 0.00000 -0.00079 0.00094 0.00015 -3.13761 D38 1.04287 0.00001 -0.00053 0.00073 0.00019 1.04306 D39 -1.04089 -0.00001 -0.00067 0.00077 0.00009 -1.04080 D40 -1.10195 0.00002 -0.00071 0.00118 0.00047 -1.10147 D41 3.07868 0.00003 -0.00045 0.00097 0.00052 3.07920 D42 0.99493 0.00001 -0.00059 0.00100 0.00041 0.99534 D43 -1.69482 0.00015 0.00139 0.00212 0.00350 -1.69132 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.006384 0.001800 NO RMS Displacement 0.002102 0.001200 NO Predicted change in Energy=-1.749049D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.188434 1.710515 1.704458 2 6 0 -0.605346 1.960085 0.818881 3 1 0 -1.292800 2.162000 -0.001282 4 1 0 -0.037143 2.864938 1.024275 5 6 0 0.327593 0.818707 0.483351 6 1 0 1.102529 0.717487 1.240302 7 6 0 -0.372608 -0.533968 0.302897 8 1 0 -0.771210 -0.806523 1.287796 9 6 0 -1.486284 -0.555084 -0.745633 10 1 0 -1.430306 -1.523027 -1.243534 11 1 0 -1.287284 0.194887 -1.512219 12 6 0 -2.882692 -0.373107 -0.161664 13 1 0 -2.996156 0.584002 0.346528 14 1 0 -3.105200 -1.160691 0.559293 15 1 0 -3.634188 -0.419521 -0.948882 16 8 0 1.009056 1.195496 -0.744538 17 8 0 2.169907 0.620724 -0.870311 18 8 0 0.532979 -1.540345 -0.116961 19 8 0 1.580554 -1.667259 0.833897 20 1 0 2.262246 -1.117307 0.420951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089277 0.000000 3 H 1.767564 1.089050 0.000000 4 H 1.766582 1.088027 1.767079 0.000000 5 C 2.141206 1.511853 2.159856 2.147718 0.000000 6 H 2.539697 2.153714 3.060351 2.440710 1.088000 7 C 2.769053 2.557481 2.864877 3.490772 1.533811 8 H 2.585181 2.810962 3.278095 3.753388 2.120347 9 C 3.350313 3.090280 2.823833 4.114503 2.586089 10 H 4.382346 4.131124 3.891210 5.132066 3.399421 11 H 3.557234 3.002498 2.480422 3.889194 2.641833 12 C 3.270229 3.404637 2.996705 4.470854 3.484594 13 H 2.526037 2.798695 2.347865 3.797074 3.334834 14 H 3.637199 4.006981 3.826135 5.082802 3.963314 15 H 4.190343 4.238088 3.611688 5.255450 4.390924 16 O 3.330433 2.373851 2.604822 2.647691 1.453985 17 O 4.369844 3.514155 3.888584 3.673830 2.294715 18 O 4.104744 3.797972 4.129674 4.586282 2.442885 19 O 4.453598 4.235093 4.859724 4.816015 2.805855 20 H 4.642323 4.225136 4.854945 4.637830 2.737687 6 7 8 9 10 6 H 0.000000 7 C 2.149628 0.000000 8 H 2.415732 1.096903 0.000000 9 C 3.502189 1.529750 2.170112 0.000000 10 H 4.195783 2.118587 2.712088 1.089933 0.000000 11 H 3.682484 2.159284 3.018152 1.090739 1.744670 12 C 4.363128 2.557775 2.597526 1.524496 2.145270 13 H 4.197127 2.852151 2.787460 2.184043 3.069162 14 H 4.657930 2.815241 2.470559 2.165752 2.487317 15 H 5.340580 3.495419 3.653648 2.161753 2.482265 16 O 2.043726 2.448910 3.362708 3.048155 3.686441 17 O 2.367138 3.028880 3.917222 3.842629 4.206720 18 O 2.695247 1.417449 2.052498 2.333108 2.263616 19 O 2.465905 2.319731 2.545130 3.624548 3.660847 20 H 2.320075 2.701236 3.170152 3.965917 4.070634 11 12 13 14 15 11 H 0.000000 12 C 2.166090 0.000000 13 H 2.554721 1.089583 0.000000 14 H 3.071413 1.090678 1.760998 0.000000 15 H 2.490543 1.089318 1.758474 1.761748 0.000000 16 O 2.619872 4.236267 4.195959 4.917183 4.920340 17 O 3.541970 5.197945 5.307566 5.748388 5.897101 18 O 2.875958 3.609882 4.145174 3.719920 4.394726 19 O 4.146847 4.752529 5.123669 4.721050 5.650547 20 H 4.249490 5.231029 5.527277 5.369404 6.093544 16 17 18 19 20 16 O 0.000000 17 O 1.301445 0.000000 18 O 2.846986 2.813767 0.000000 19 O 3.318650 2.913165 1.420440 0.000000 20 H 2.877136 2.167173 1.859751 0.968337 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.215317 1.684725 1.711666 2 6 0 -0.631265 1.947341 0.830508 3 1 0 -1.317357 2.146177 0.008454 4 1 0 -0.075269 2.857763 1.044519 5 6 0 0.317283 0.819822 0.491895 6 1 0 1.089895 0.723170 1.251812 7 6 0 -0.365270 -0.540174 0.299259 8 1 0 -0.765028 -0.824151 1.280456 9 6 0 -1.473726 -0.568097 -0.754629 10 1 0 -1.403457 -1.531955 -1.258607 11 1 0 -1.280475 0.189336 -1.515326 12 6 0 -2.874972 -0.407257 -0.176072 13 1 0 -3.002635 0.544989 0.337853 14 1 0 -3.091051 -1.202288 0.538639 15 1 0 -3.622178 -0.457733 -0.967115 16 8 0 0.999713 1.213127 -0.730264 17 8 0 2.168163 0.653584 -0.854331 18 8 0 0.554647 -1.532484 -0.122921 19 8 0 1.599294 -1.652745 0.832014 20 1 0 2.276031 -1.091691 0.425910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9392552 1.3374845 0.9871297 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 514.0272497178 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 = 514.0142938559 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.39D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p72.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000251 0.000026 -0.001275 Ang= -0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863274989 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007897 0.000012010 -0.000009131 2 6 -0.000009621 -0.000005030 0.000025370 3 1 0.000006570 -0.000007456 -0.000002177 4 1 -0.000014198 -0.000005713 -0.000002877 5 6 0.000032936 0.000038434 -0.000070038 6 1 0.000003121 0.000011074 -0.000012390 7 6 0.000011269 -0.000055154 0.000001522 8 1 0.000021709 -0.000004732 -0.000007541 9 6 -0.000004376 -0.000005845 0.000000143 10 1 -0.000007601 0.000006201 0.000004615 11 1 -0.000005216 -0.000012941 0.000006840 12 6 -0.000008475 -0.000002270 -0.000002468 13 1 0.000007875 0.000002782 -0.000002923 14 1 0.000002001 0.000004676 -0.000004568 15 1 0.000001643 -0.000006298 0.000008356 16 8 -0.000058443 -0.000001027 0.000078611 17 8 0.000081141 -0.000001615 -0.000031905 18 8 -0.000026015 -0.000002809 0.000031121 19 8 0.000007381 0.000035737 -0.000015619 20 1 -0.000033804 -0.000000023 0.000005055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081141 RMS 0.000024222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086859 RMS 0.000022060 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 DE= -2.01D-06 DEPred=-1.75D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 3.0569D-01 3.1076D-02 Trust test= 1.15D+00 RLast= 1.04D-02 DXMaxT set to 1.82D-01 ITU= 1 1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00299 0.00336 0.00486 0.00555 0.00904 Eigenvalues --- 0.01607 0.03494 0.03501 0.04016 0.04507 Eigenvalues --- 0.04737 0.05043 0.05357 0.05560 0.05604 Eigenvalues --- 0.05789 0.06020 0.07737 0.08157 0.08504 Eigenvalues --- 0.12407 0.15796 0.15952 0.15999 0.16002 Eigenvalues --- 0.16049 0.16108 0.16534 0.17333 0.18895 Eigenvalues --- 0.20368 0.21494 0.26263 0.27836 0.28815 Eigenvalues --- 0.29001 0.29209 0.30627 0.33529 0.33752 Eigenvalues --- 0.34052 0.34094 0.34136 0.34186 0.34284 Eigenvalues --- 0.34306 0.34412 0.35416 0.36307 0.37708 Eigenvalues --- 0.40793 0.44060 0.50964 0.58726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.04311186D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80884 0.08659 0.04408 0.03334 0.02714 Iteration 1 RMS(Cart)= 0.00109318 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05843 0.00000 -0.00004 0.00001 -0.00003 2.05840 R2 2.05801 -0.00001 -0.00005 0.00000 -0.00005 2.05796 R3 2.05607 -0.00001 -0.00005 0.00000 -0.00005 2.05602 R4 2.85699 0.00001 0.00003 -0.00006 -0.00003 2.85696 R5 2.05602 -0.00001 -0.00004 -0.00001 -0.00005 2.05598 R6 2.89848 0.00005 -0.00010 0.00028 0.00018 2.89867 R7 2.74763 -0.00003 0.00002 -0.00014 -0.00012 2.74751 R8 2.07285 -0.00001 -0.00004 -0.00001 -0.00005 2.07279 R9 2.89081 0.00001 0.00007 -0.00008 0.00000 2.89080 R10 2.67859 -0.00006 -0.00003 -0.00011 -0.00014 2.67845 R11 2.05967 -0.00001 -0.00005 0.00000 -0.00005 2.05963 R12 2.06120 -0.00001 -0.00005 0.00001 -0.00004 2.06115 R13 2.88088 0.00000 0.00000 -0.00004 -0.00004 2.88084 R14 2.05901 0.00000 -0.00004 0.00000 -0.00004 2.05897 R15 2.06108 -0.00001 -0.00005 0.00000 -0.00005 2.06103 R16 2.05851 -0.00001 -0.00005 0.00001 -0.00003 2.05848 R17 2.45937 0.00008 -0.00014 0.00022 0.00008 2.45945 R18 2.68424 -0.00003 -0.00008 0.00001 -0.00007 2.68417 R19 1.82989 -0.00003 -0.00013 0.00009 -0.00004 1.82985 A1 1.89320 0.00000 -0.00001 0.00001 0.00000 1.89320 A2 1.89296 -0.00001 -0.00003 0.00002 0.00000 1.89295 A3 1.91536 0.00002 0.00005 0.00006 0.00011 1.91547 A4 1.89403 0.00000 -0.00002 0.00001 -0.00001 1.89401 A5 1.94160 -0.00002 0.00002 -0.00015 -0.00013 1.94147 A6 1.92569 0.00001 -0.00002 0.00006 0.00004 1.92573 A7 1.93409 0.00002 -0.00008 -0.00003 -0.00011 1.93398 A8 1.99347 -0.00006 0.00001 -0.00011 -0.00010 1.99337 A9 1.85563 0.00000 0.00011 -0.00012 -0.00002 1.85562 A10 1.90177 0.00001 0.00003 -0.00001 0.00002 1.90179 A11 1.85232 -0.00002 -0.00015 0.00005 -0.00010 1.85222 A12 1.92106 0.00006 0.00007 0.00023 0.00031 1.92136 A13 1.85395 -0.00001 -0.00003 -0.00008 -0.00011 1.85384 A14 2.00993 -0.00001 0.00008 0.00000 0.00008 2.01002 A15 1.94909 0.00001 0.00004 0.00003 0.00008 1.94917 A16 1.92565 0.00001 -0.00007 0.00013 0.00005 1.92571 A17 1.89833 -0.00001 -0.00011 -0.00006 -0.00017 1.89816 A18 1.82584 0.00001 0.00008 -0.00001 0.00006 1.82591 A19 1.86292 0.00000 0.00002 0.00000 0.00002 1.86293 A20 1.91709 0.00000 0.00005 -0.00008 -0.00003 1.91706 A21 1.98519 0.00001 0.00000 0.00012 0.00011 1.98531 A22 1.85479 0.00000 -0.00004 0.00003 -0.00001 1.85479 A23 1.90502 0.00000 -0.00002 -0.00003 -0.00005 1.90497 A24 1.93292 -0.00001 -0.00001 -0.00004 -0.00005 1.93287 A25 1.95941 -0.00002 -0.00001 -0.00003 -0.00004 1.95937 A26 1.93251 0.00000 -0.00004 0.00006 0.00002 1.93253 A27 1.92837 0.00001 0.00007 -0.00007 0.00000 1.92837 A28 1.88048 0.00001 -0.00002 0.00005 0.00003 1.88051 A29 1.87827 0.00000 0.00000 0.00000 0.00000 1.87826 A30 1.88198 0.00000 0.00000 -0.00002 -0.00002 1.88197 A31 1.96624 0.00009 0.00016 0.00008 0.00025 1.96649 A32 1.91381 -0.00007 0.00000 -0.00011 -0.00011 1.91370 A33 1.75481 -0.00003 0.00015 -0.00025 -0.00010 1.75470 D1 -1.19157 -0.00001 0.00030 -0.00092 -0.00062 -1.19219 D2 0.96421 -0.00002 0.00029 -0.00104 -0.00075 0.96346 D3 3.08626 0.00001 0.00046 -0.00090 -0.00044 3.08582 D4 2.99641 0.00000 0.00027 -0.00088 -0.00061 2.99580 D5 -1.13099 -0.00002 0.00025 -0.00099 -0.00074 -1.13173 D6 0.99105 0.00001 0.00042 -0.00085 -0.00043 0.99062 D7 0.89331 0.00000 0.00029 -0.00082 -0.00053 0.89278 D8 3.04910 -0.00001 0.00027 -0.00094 -0.00067 3.04843 D9 -1.11205 0.00002 0.00044 -0.00080 -0.00035 -1.11240 D10 -1.15896 0.00000 -0.00008 -0.00002 -0.00010 -1.15906 D11 0.97810 0.00000 -0.00015 0.00008 -0.00007 0.97803 D12 3.05712 0.00001 0.00004 0.00009 0.00013 3.05725 D13 1.01416 -0.00001 -0.00016 -0.00014 -0.00030 1.01386 D14 -3.13198 -0.00001 -0.00022 -0.00004 -0.00027 -3.13224 D15 -1.05295 0.00000 -0.00003 -0.00003 -0.00006 -1.05302 D16 3.03864 0.00000 -0.00028 0.00004 -0.00024 3.03840 D17 -1.10749 0.00000 -0.00034 0.00014 -0.00020 -1.10769 D18 0.97153 0.00001 -0.00015 0.00015 0.00000 0.97153 D19 2.69047 0.00000 -0.00061 -0.00052 -0.00113 2.68934 D20 0.63024 -0.00001 -0.00050 -0.00045 -0.00095 0.62928 D21 -1.42509 -0.00004 -0.00049 -0.00059 -0.00108 -1.42618 D22 2.49357 0.00001 0.00004 0.00139 0.00143 2.49500 D23 0.48980 0.00001 0.00006 0.00139 0.00144 0.49125 D24 -1.68769 0.00002 0.00003 0.00142 0.00144 -1.68625 D25 -1.69148 0.00000 0.00001 0.00137 0.00138 -1.69010 D26 2.58794 0.00000 0.00002 0.00138 0.00139 2.58933 D27 0.41044 0.00001 -0.00001 0.00140 0.00139 0.41183 D28 0.34738 0.00000 -0.00012 0.00135 0.00124 0.34862 D29 -1.65638 0.00000 -0.00010 0.00135 0.00125 -1.65513 D30 2.44931 0.00001 -0.00014 0.00138 0.00125 2.45055 D31 1.01620 -0.00002 -0.00005 -0.00093 -0.00097 1.01523 D32 -1.02422 -0.00001 0.00003 -0.00080 -0.00077 -1.02500 D33 -3.08184 -0.00002 0.00013 -0.00091 -0.00078 -3.08263 D34 1.06751 0.00000 -0.00024 0.00052 0.00028 1.06779 D35 -1.03500 0.00000 -0.00017 0.00043 0.00025 -1.03475 D36 -3.11886 0.00000 -0.00020 0.00045 0.00026 -3.11860 D37 -3.13761 0.00001 -0.00024 0.00057 0.00034 -3.13728 D38 1.04306 0.00001 -0.00017 0.00048 0.00031 1.04337 D39 -1.04080 0.00000 -0.00019 0.00050 0.00031 -1.04049 D40 -1.10147 0.00000 -0.00030 0.00057 0.00027 -1.10121 D41 3.07920 0.00000 -0.00024 0.00048 0.00024 3.07944 D42 0.99534 0.00000 -0.00026 0.00050 0.00024 0.99558 D43 -1.69132 0.00002 -0.00033 0.00168 0.00136 -1.68996 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003823 0.001800 NO RMS Displacement 0.001093 0.001200 YES Predicted change in Energy=-1.950914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.189172 1.709442 1.704146 2 6 0 -0.605616 1.959427 0.819015 3 1 0 -1.292609 2.161639 -0.001427 4 1 0 -0.037621 2.864222 1.025107 5 6 0 0.327547 0.818303 0.483318 6 1 0 1.102420 0.717199 1.240313 7 6 0 -0.372541 -0.534535 0.302814 8 1 0 -0.770866 -0.807156 1.287775 9 6 0 -1.486394 -0.555811 -0.745522 10 1 0 -1.431267 -1.524262 -1.242474 11 1 0 -1.286893 0.193228 -1.512857 12 6 0 -2.882617 -0.372157 -0.161688 13 1 0 -2.995358 0.585658 0.345284 14 1 0 -3.105631 -1.158668 0.560246 15 1 0 -3.634191 -0.419031 -0.948780 16 8 0 1.009107 1.195547 -0.744301 17 8 0 2.170739 0.622180 -0.869703 18 8 0 0.533041 -1.540821 -0.117016 19 8 0 1.581215 -1.666684 0.833264 20 1 0 2.261918 -1.115713 0.420094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089260 0.000000 3 H 1.767529 1.089025 0.000000 4 H 1.766545 1.088000 1.767028 0.000000 5 C 2.141258 1.511836 2.159730 2.147712 0.000000 6 H 2.539899 2.153604 3.060145 2.440434 1.087975 7 C 2.768764 2.557467 2.865038 3.490763 1.533909 8 H 2.584881 2.810876 3.278414 3.753087 2.120325 9 C 3.349714 3.090302 2.824140 4.114692 2.586236 10 H 4.381555 4.131286 3.891695 5.132540 3.399911 11 H 3.557747 3.003536 2.481753 3.890521 2.642319 12 C 3.268355 3.403351 2.995652 4.469522 3.484018 13 H 2.524223 2.796879 2.345907 3.795025 3.333897 14 H 3.634196 4.004941 3.824522 5.080593 3.962454 15 H 4.188858 4.237268 3.611142 5.254645 4.390589 16 O 3.330378 2.373774 2.604437 2.647815 1.453922 17 O 4.369879 3.513993 3.888266 3.673406 2.294883 18 O 4.104493 3.797951 4.129718 4.586339 2.442969 19 O 4.453281 4.234514 4.859180 4.815241 2.805228 20 H 4.641154 4.223550 4.853182 4.636141 2.736093 6 7 8 9 10 6 H 0.000000 7 C 2.149709 0.000000 8 H 2.415597 1.096874 0.000000 9 C 3.502292 1.529748 2.170126 0.000000 10 H 4.196182 2.118578 2.711554 1.089907 0.000000 11 H 3.682839 2.159244 3.018375 1.090716 1.744626 12 C 4.362662 2.557853 2.598010 1.524477 2.145195 13 H 4.196446 2.852333 2.788652 2.183983 3.069058 14 H 4.657151 2.815243 2.470624 2.165732 2.487358 15 H 5.340284 3.495453 3.653963 2.161725 2.482069 16 O 2.043579 2.449201 3.362805 3.048735 3.687949 17 O 2.366960 3.030026 3.918004 3.844178 4.209586 18 O 2.695401 1.417374 2.052286 2.333106 2.263943 19 O 2.465325 2.319548 2.545124 3.624476 3.661150 20 H 2.318783 2.700351 3.169520 3.965097 4.070708 11 12 13 14 15 11 H 0.000000 12 C 2.166022 0.000000 13 H 2.554513 1.089559 0.000000 14 H 3.071348 1.090652 1.760977 0.000000 15 H 2.490552 1.089300 1.758440 1.761703 0.000000 16 O 2.620485 4.235877 4.194628 4.916833 4.920254 17 O 3.543002 5.198692 5.307173 5.749456 5.898100 18 O 2.875319 3.610331 4.145508 3.720841 4.395005 19 O 4.146034 4.753054 5.124079 4.722197 5.650910 20 H 4.247786 5.230448 5.526229 5.369550 6.092888 16 17 18 19 20 16 O 0.000000 17 O 1.301485 0.000000 18 O 2.847427 2.815522 0.000000 19 O 3.317889 2.913165 1.420402 0.000000 20 H 2.875287 2.166140 1.859629 0.968315 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.215886 1.683994 1.711124 2 6 0 -0.631314 1.946825 0.830396 3 1 0 -1.316901 2.146003 0.008037 4 1 0 -0.075365 2.857103 1.045011 5 6 0 0.317252 0.819354 0.491751 6 1 0 1.089773 0.722756 1.251732 7 6 0 -0.365432 -0.540699 0.299203 8 1 0 -0.764977 -0.824560 1.280488 9 6 0 -1.474056 -0.568697 -0.754503 10 1 0 -1.404808 -1.533147 -1.257434 11 1 0 -1.280143 0.187698 -1.516031 12 6 0 -2.875115 -0.405857 -0.176103 13 1 0 -3.001889 0.547190 0.336506 14 1 0 -3.091871 -1.199712 0.539672 15 1 0 -3.622394 -0.456745 -0.967027 16 8 0 0.999860 1.212856 -0.730170 17 8 0 2.168971 0.654497 -0.853778 18 8 0 0.554302 -1.533133 -0.122831 19 8 0 1.599504 -1.652420 0.831562 20 1 0 2.275348 -1.090525 0.425184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9396913 1.3373005 0.9869947 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 514.0234561079 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 = 514.0104991480 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.39D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p72.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000018 0.000043 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863275125 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007396 0.000004224 -0.000002237 2 6 -0.000012755 0.000003756 0.000009767 3 1 -0.000005907 0.000003310 -0.000011707 4 1 -0.000002127 0.000007239 -0.000001603 5 6 0.000017432 0.000004559 -0.000020542 6 1 0.000004853 -0.000001339 0.000001767 7 6 0.000005392 -0.000011772 -0.000000850 8 1 -0.000003579 0.000008846 0.000012878 9 6 0.000004646 -0.000001413 0.000007991 10 1 0.000001113 -0.000011744 -0.000000216 11 1 0.000003711 0.000002071 -0.000003961 12 6 -0.000005010 0.000003565 0.000004411 13 1 -0.000004579 0.000005060 0.000003636 14 1 -0.000001516 -0.000007189 0.000007548 15 1 -0.000002851 -0.000007197 -0.000001722 16 8 -0.000027477 0.000001677 0.000009580 17 8 0.000010064 -0.000013383 -0.000003085 18 8 -0.000001631 0.000005995 -0.000019947 19 8 0.000009970 0.000004066 0.000003154 20 1 0.000017646 -0.000000330 0.000005138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027477 RMS 0.000008548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026889 RMS 0.000007840 Search for a local minimum. Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 DE= -1.36D-07 DEPred=-1.95D-07 R= 6.97D-01 Trust test= 6.97D-01 RLast= 5.34D-03 DXMaxT set to 1.82D-01 ITU= 0 1 1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00262 0.00316 0.00481 0.00553 0.00970 Eigenvalues --- 0.01832 0.03499 0.03517 0.04013 0.04492 Eigenvalues --- 0.04755 0.05150 0.05353 0.05564 0.05596 Eigenvalues --- 0.05778 0.05969 0.07726 0.08234 0.08521 Eigenvalues --- 0.12404 0.15872 0.15890 0.15998 0.16016 Eigenvalues --- 0.16085 0.16122 0.16496 0.17622 0.19009 Eigenvalues --- 0.20402 0.21311 0.26364 0.27662 0.28754 Eigenvalues --- 0.29123 0.30339 0.32188 0.33499 0.33755 Eigenvalues --- 0.34052 0.34096 0.34147 0.34202 0.34280 Eigenvalues --- 0.34325 0.34463 0.35595 0.37176 0.38308 Eigenvalues --- 0.41202 0.44624 0.51102 0.58360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.27813506D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89798 0.11504 -0.02653 0.01039 0.00313 Iteration 1 RMS(Cart)= 0.00048927 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05840 0.00000 0.00000 0.00000 0.00001 2.05841 R2 2.05796 0.00001 0.00000 0.00002 0.00002 2.05798 R3 2.05602 0.00001 0.00000 0.00001 0.00001 2.05604 R4 2.85696 0.00003 0.00001 0.00006 0.00007 2.85703 R5 2.05598 0.00001 0.00000 0.00002 0.00002 2.05600 R6 2.89867 -0.00001 -0.00002 0.00006 0.00005 2.89871 R7 2.74751 -0.00002 0.00001 -0.00009 -0.00008 2.74744 R8 2.07279 0.00001 0.00000 0.00003 0.00003 2.07282 R9 2.89080 0.00000 0.00002 -0.00001 0.00000 2.89081 R10 2.67845 0.00002 0.00002 -0.00002 -0.00001 2.67844 R11 2.05963 0.00001 0.00000 0.00002 0.00003 2.05965 R12 2.06115 0.00001 0.00000 0.00002 0.00002 2.06118 R13 2.88084 0.00002 0.00000 0.00005 0.00005 2.88090 R14 2.05897 0.00001 0.00000 0.00001 0.00002 2.05899 R15 2.06103 0.00001 0.00000 0.00002 0.00002 2.06105 R16 2.05848 0.00001 0.00000 0.00001 0.00002 2.05849 R17 2.45945 0.00002 -0.00002 0.00005 0.00004 2.45949 R18 2.68417 0.00002 0.00001 0.00000 0.00001 2.68418 R19 1.82985 0.00001 0.00000 0.00002 0.00002 1.82987 A1 1.89320 0.00000 -0.00001 0.00000 -0.00001 1.89319 A2 1.89295 0.00000 0.00000 0.00000 0.00000 1.89295 A3 1.91547 0.00001 0.00000 0.00006 0.00006 1.91553 A4 1.89401 0.00000 0.00000 -0.00003 -0.00003 1.89398 A5 1.94147 0.00000 0.00001 -0.00005 -0.00004 1.94143 A6 1.92573 0.00000 0.00000 0.00002 0.00002 1.92575 A7 1.93398 0.00000 0.00001 0.00005 0.00005 1.93403 A8 1.99337 0.00000 0.00000 0.00001 0.00001 1.99338 A9 1.85562 0.00001 0.00003 -0.00003 0.00000 1.85561 A10 1.90179 0.00000 0.00000 -0.00005 -0.00005 1.90173 A11 1.85222 0.00000 0.00000 0.00005 0.00004 1.85227 A12 1.92136 -0.00001 -0.00003 -0.00002 -0.00004 1.92132 A13 1.85384 0.00000 0.00000 -0.00003 -0.00003 1.85380 A14 2.01002 0.00000 -0.00002 0.00000 -0.00002 2.01000 A15 1.94917 0.00000 0.00002 -0.00007 -0.00005 1.94912 A16 1.92571 0.00000 -0.00002 0.00005 0.00003 1.92574 A17 1.89816 0.00001 0.00001 0.00011 0.00012 1.89827 A18 1.82591 0.00000 0.00002 -0.00005 -0.00003 1.82587 A19 1.86293 0.00000 0.00001 -0.00003 -0.00002 1.86291 A20 1.91706 -0.00001 0.00001 -0.00005 -0.00005 1.91701 A21 1.98531 0.00001 -0.00001 0.00010 0.00009 1.98540 A22 1.85479 0.00000 -0.00001 0.00000 0.00000 1.85478 A23 1.90497 0.00000 0.00001 -0.00003 -0.00002 1.90495 A24 1.93287 0.00000 -0.00001 0.00000 0.00000 1.93287 A25 1.95937 0.00000 -0.00001 0.00006 0.00005 1.95942 A26 1.93253 0.00000 0.00000 0.00002 0.00002 1.93255 A27 1.92837 0.00000 0.00001 -0.00006 -0.00005 1.92833 A28 1.88051 0.00000 0.00000 0.00002 0.00001 1.88053 A29 1.87826 0.00000 0.00000 -0.00001 -0.00001 1.87825 A30 1.88197 0.00000 0.00000 -0.00003 -0.00003 1.88194 A31 1.96649 -0.00001 0.00002 -0.00002 0.00000 1.96649 A32 1.91370 0.00002 0.00006 -0.00006 0.00000 1.91371 A33 1.75470 0.00003 0.00007 0.00002 0.00009 1.75480 D1 -1.19219 0.00000 0.00008 -0.00062 -0.00054 -1.19273 D2 0.96346 0.00000 0.00009 -0.00065 -0.00056 0.96290 D3 3.08582 -0.00001 0.00007 -0.00068 -0.00061 3.08520 D4 2.99580 0.00000 0.00008 -0.00063 -0.00054 2.99526 D5 -1.13173 0.00000 0.00009 -0.00065 -0.00057 -1.13230 D6 0.99062 -0.00001 0.00007 -0.00069 -0.00062 0.99000 D7 0.89278 0.00000 0.00008 -0.00057 -0.00049 0.89229 D8 3.04843 0.00000 0.00008 -0.00060 -0.00051 3.04792 D9 -1.11240 -0.00001 0.00007 -0.00063 -0.00057 -1.11297 D10 -1.15906 0.00000 -0.00003 -0.00003 -0.00006 -1.15912 D11 0.97803 0.00000 -0.00007 0.00001 -0.00006 0.97797 D12 3.05725 -0.00001 -0.00004 -0.00011 -0.00015 3.05710 D13 1.01386 0.00000 -0.00002 0.00000 -0.00003 1.01383 D14 -3.13224 0.00000 -0.00006 0.00004 -0.00002 -3.13226 D15 -1.05302 0.00000 -0.00004 -0.00008 -0.00012 -1.05313 D16 3.03840 0.00000 -0.00004 0.00001 -0.00003 3.03837 D17 -1.10769 0.00000 -0.00008 0.00006 -0.00002 -1.10772 D18 0.97153 -0.00001 -0.00006 -0.00006 -0.00012 0.97141 D19 2.68934 0.00001 0.00014 0.00032 0.00047 2.68980 D20 0.62928 0.00000 0.00013 0.00026 0.00039 0.62967 D21 -1.42618 0.00001 0.00014 0.00031 0.00045 -1.42573 D22 2.49500 0.00000 0.00008 0.00060 0.00068 2.49568 D23 0.49125 0.00000 0.00008 0.00065 0.00073 0.49197 D24 -1.68625 0.00000 0.00009 0.00061 0.00070 -1.68555 D25 -1.69010 0.00000 0.00005 0.00060 0.00065 -1.68945 D26 2.58933 0.00000 0.00005 0.00065 0.00069 2.59003 D27 0.41183 0.00000 0.00006 0.00061 0.00067 0.41250 D28 0.34862 0.00000 0.00006 0.00072 0.00078 0.34940 D29 -1.65513 0.00001 0.00006 0.00077 0.00083 -1.65431 D30 2.45055 0.00001 0.00007 0.00073 0.00080 2.45135 D31 1.01523 0.00000 0.00015 -0.00001 0.00015 1.01538 D32 -1.02500 0.00000 0.00014 0.00001 0.00015 -1.02485 D33 -3.08263 0.00000 0.00015 -0.00008 0.00007 -3.08256 D34 1.06779 0.00000 -0.00005 0.00034 0.00029 1.06808 D35 -1.03475 0.00000 -0.00004 0.00027 0.00022 -1.03452 D36 -3.11860 0.00000 -0.00005 0.00032 0.00027 -3.11833 D37 -3.13728 0.00000 -0.00004 0.00035 0.00030 -3.13697 D38 1.04337 0.00000 -0.00003 0.00027 0.00024 1.04361 D39 -1.04049 0.00000 -0.00004 0.00033 0.00029 -1.04020 D40 -1.10121 0.00000 -0.00005 0.00034 0.00029 -1.10092 D41 3.07944 0.00000 -0.00004 0.00026 0.00022 3.07966 D42 0.99558 0.00000 -0.00004 0.00032 0.00027 0.99585 D43 -1.68996 -0.00001 -0.00016 -0.00009 -0.00024 -1.69020 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001839 0.001800 NO RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-2.794570D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.189821 1.708979 1.703964 2 6 0 -0.605876 1.959266 0.819171 3 1 0 -1.292525 2.161754 -0.001508 4 1 0 -0.038009 2.864025 1.025807 5 6 0 0.327478 0.818269 0.483404 6 1 0 1.102394 0.717189 1.240373 7 6 0 -0.372409 -0.534693 0.302844 8 1 0 -0.770616 -0.807425 1.287840 9 6 0 -1.486320 -0.556054 -0.745430 10 1 0 -1.431500 -1.524748 -1.241973 11 1 0 -1.286552 0.192595 -1.513092 12 6 0 -2.882537 -0.371701 -0.161726 13 1 0 -2.995137 0.586487 0.344590 14 1 0 -3.105766 -1.157695 0.560719 15 1 0 -3.634082 -0.418964 -0.948834 16 8 0 1.008888 1.195632 -0.744215 17 8 0 2.170385 0.622022 -0.869959 18 8 0 0.533342 -1.540720 -0.117232 19 8 0 1.581573 -1.666599 0.832991 20 1 0 2.262304 -1.115609 0.419872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089264 0.000000 3 H 1.767538 1.089038 0.000000 4 H 1.766550 1.088007 1.767023 0.000000 5 C 2.141338 1.511873 2.159745 2.147766 0.000000 6 H 2.540239 2.153683 3.060176 2.440382 1.087987 7 C 2.768640 2.557525 2.865322 3.490815 1.533934 8 H 2.584798 2.810937 3.278845 3.752988 2.120332 9 C 3.349302 3.090307 2.824439 4.114830 2.586244 10 H 4.381090 4.131383 3.892090 5.132833 3.400097 11 H 3.557841 3.003981 2.482440 3.891196 2.642453 12 C 3.267310 3.402756 2.995363 4.468948 3.483736 13 H 2.523302 2.796125 2.345236 3.794185 3.333580 14 H 3.632585 4.003960 3.823961 5.079534 3.962017 15 H 4.188066 4.236963 3.611152 5.254423 4.390445 16 O 3.330380 2.373768 2.604133 2.648114 1.453881 17 O 4.370074 3.514115 3.888024 3.673897 2.294866 18 O 4.104460 3.797969 4.129830 4.586367 2.442944 19 O 4.453509 4.234621 4.859333 4.815265 2.805270 20 H 4.641590 4.223831 4.853398 4.636387 2.736325 6 7 8 9 10 6 H 0.000000 7 C 2.149701 0.000000 8 H 2.415546 1.096890 0.000000 9 C 3.502285 1.529748 2.170162 0.000000 10 H 4.196301 2.118570 2.711323 1.089921 0.000000 11 H 3.682911 2.159219 3.018517 1.090728 1.744644 12 C 4.362480 2.557954 2.598327 1.524506 2.145218 13 H 4.196340 2.852628 2.789481 2.184050 3.069113 14 H 4.656794 2.815292 2.470692 2.165780 2.487487 15 H 5.340194 3.495511 3.654182 2.161724 2.481946 16 O 2.043585 2.449151 3.362754 3.048684 3.688323 17 O 2.367100 3.029729 3.917767 3.843808 4.209583 18 O 2.695378 1.417370 2.052377 2.333074 2.264045 19 O 2.465363 2.319550 2.545164 3.624457 3.661175 20 H 2.319000 2.700532 3.169692 3.965250 4.071033 11 12 13 14 15 11 H 0.000000 12 C 2.166054 0.000000 13 H 2.554485 1.089568 0.000000 14 H 3.071403 1.090662 1.761000 0.000000 15 H 2.490640 1.089309 1.758445 1.761701 0.000000 16 O 2.620363 4.235448 4.193896 4.916440 4.919956 17 O 3.542378 5.198182 5.306506 5.749087 5.897602 18 O 2.874860 3.610653 4.145896 3.721482 4.395147 19 O 4.145703 4.753367 5.124569 4.722739 5.651066 20 H 4.247603 5.230778 5.526616 5.370083 6.093114 16 17 18 19 20 16 O 0.000000 17 O 1.301505 0.000000 18 O 2.847258 2.814953 0.000000 19 O 3.317818 2.912821 1.420408 0.000000 20 H 2.875410 2.165981 1.859707 0.968325 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.217256 1.683270 1.710712 2 6 0 -0.632364 1.946519 0.830317 3 1 0 -1.317652 2.145610 0.007670 4 1 0 -0.076906 2.856998 1.045383 5 6 0 0.316840 0.819502 0.491786 6 1 0 1.089410 0.723323 1.251788 7 6 0 -0.365108 -0.540961 0.299327 8 1 0 -0.764464 -0.824961 1.280666 9 6 0 -1.473733 -0.569607 -0.754362 10 1 0 -1.404397 -1.534342 -1.256761 11 1 0 -1.279806 0.186383 -1.516307 12 6 0 -2.874882 -0.406533 -0.176167 13 1 0 -3.001906 0.546910 0.335662 14 1 0 -3.091586 -1.199870 0.540213 15 1 0 -3.622073 -0.458198 -0.967135 16 8 0 0.999197 1.213229 -0.730154 17 8 0 2.168398 0.655064 -0.853987 18 8 0 0.555194 -1.532830 -0.122785 19 8 0 1.600459 -1.651608 0.831610 20 1 0 2.276131 -1.089484 0.425240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9398235 1.3373341 0.9870594 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 514.0298279030 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 = 514.0168706055 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.38D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p72.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 -0.000005 -0.000210 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863275249 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001763 0.000002435 -0.000004097 2 6 -0.000001576 0.000002956 0.000002493 3 1 0.000000119 -0.000000641 -0.000005461 4 1 -0.000002030 0.000002619 -0.000003405 5 6 0.000002484 0.000000196 -0.000007900 6 1 -0.000000659 0.000003665 -0.000001797 7 6 0.000001088 0.000004360 -0.000000549 8 1 0.000001431 -0.000000401 0.000001175 9 6 -0.000001640 -0.000001651 0.000005206 10 1 -0.000000600 -0.000004853 0.000004897 11 1 0.000000439 -0.000001868 0.000000869 12 6 -0.000000343 0.000000612 0.000003669 13 1 -0.000003350 -0.000005680 -0.000000774 14 1 0.000001676 -0.000003076 0.000003986 15 1 0.000001131 -0.000006234 0.000001802 16 8 -0.000008753 0.000001728 -0.000000561 17 8 0.000002189 0.000002249 -0.000001485 18 8 -0.000000088 0.000003792 -0.000003885 19 8 0.000011690 -0.000000808 0.000007821 20 1 -0.000001444 0.000000600 -0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011690 RMS 0.000003528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015235 RMS 0.000003145 Search for a local minimum. Step number 12 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 DE= -1.23D-07 DEPred=-2.79D-08 R= 4.42D+00 Trust test= 4.42D+00 RLast= 3.01D-03 DXMaxT set to 1.82D-01 ITU= 0 0 1 1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00211 0.00323 0.00476 0.00564 0.01030 Eigenvalues --- 0.01807 0.03509 0.03539 0.04011 0.04483 Eigenvalues --- 0.04773 0.05159 0.05344 0.05546 0.05588 Eigenvalues --- 0.05773 0.06064 0.07813 0.08353 0.08522 Eigenvalues --- 0.12411 0.15640 0.15899 0.15997 0.16022 Eigenvalues --- 0.16089 0.16105 0.16676 0.17838 0.19582 Eigenvalues --- 0.20449 0.21023 0.26453 0.27559 0.28954 Eigenvalues --- 0.29086 0.30885 0.32154 0.33384 0.33716 Eigenvalues --- 0.34052 0.34097 0.34147 0.34195 0.34296 Eigenvalues --- 0.34324 0.34480 0.36175 0.36948 0.38128 Eigenvalues --- 0.41020 0.43544 0.50913 0.58556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.39028331D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12382 -0.10461 -0.02248 0.00220 0.00108 Iteration 1 RMS(Cart)= 0.00028036 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R2 2.05798 0.00000 0.00000 0.00001 0.00001 2.05799 R3 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 R4 2.85703 0.00000 0.00001 0.00001 0.00002 2.85705 R5 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R6 2.89871 0.00000 0.00001 0.00002 0.00003 2.89874 R7 2.74744 0.00000 -0.00001 -0.00002 -0.00004 2.74740 R8 2.07282 0.00000 0.00000 0.00000 0.00001 2.07283 R9 2.89081 0.00000 0.00000 -0.00001 -0.00001 2.89080 R10 2.67844 0.00001 0.00000 0.00001 0.00001 2.67845 R11 2.05965 0.00000 0.00000 0.00000 0.00001 2.05966 R12 2.06118 0.00000 0.00000 0.00000 0.00001 2.06118 R13 2.88090 0.00000 0.00001 0.00001 0.00001 2.88091 R14 2.05899 0.00000 0.00000 -0.00001 -0.00001 2.05898 R15 2.06105 0.00000 0.00000 0.00000 0.00001 2.06106 R16 2.05849 0.00000 0.00000 0.00000 0.00000 2.05850 R17 2.45949 0.00000 0.00000 0.00002 0.00002 2.45951 R18 2.68418 0.00001 0.00000 0.00003 0.00003 2.68421 R19 1.82987 0.00000 0.00000 -0.00001 -0.00001 1.82986 A1 1.89319 0.00000 0.00000 0.00001 0.00001 1.89319 A2 1.89295 0.00000 0.00000 0.00001 0.00001 1.89296 A3 1.91553 0.00000 0.00001 0.00004 0.00005 1.91558 A4 1.89398 0.00000 -0.00001 -0.00001 -0.00002 1.89397 A5 1.94143 0.00000 -0.00001 -0.00005 -0.00005 1.94138 A6 1.92575 0.00000 0.00000 0.00000 0.00001 1.92576 A7 1.93403 0.00000 0.00000 0.00001 0.00002 1.93405 A8 1.99338 0.00000 0.00000 0.00000 0.00000 1.99338 A9 1.85561 -0.00001 0.00000 -0.00005 -0.00005 1.85557 A10 1.90173 0.00000 -0.00001 -0.00001 -0.00002 1.90171 A11 1.85227 0.00000 0.00000 0.00003 0.00003 1.85230 A12 1.92132 0.00000 0.00000 0.00002 0.00003 1.92134 A13 1.85380 0.00000 -0.00001 0.00001 0.00001 1.85381 A14 2.01000 0.00000 0.00000 0.00001 0.00001 2.01001 A15 1.94912 0.00000 0.00000 0.00002 0.00002 1.94914 A16 1.92574 0.00000 0.00000 -0.00002 -0.00002 1.92572 A17 1.89827 0.00000 0.00001 0.00000 0.00001 1.89828 A18 1.82587 -0.00001 0.00000 -0.00003 -0.00003 1.82584 A19 1.86291 0.00000 0.00000 -0.00003 -0.00003 1.86287 A20 1.91701 0.00000 -0.00001 -0.00002 -0.00002 1.91699 A21 1.98540 0.00001 0.00001 0.00006 0.00007 1.98548 A22 1.85478 0.00000 0.00000 0.00002 0.00001 1.85479 A23 1.90495 -0.00001 0.00000 -0.00005 -0.00005 1.90490 A24 1.93287 0.00000 0.00000 0.00001 0.00001 1.93288 A25 1.95942 0.00001 0.00001 0.00004 0.00005 1.95947 A26 1.93255 0.00000 0.00000 0.00000 0.00000 1.93256 A27 1.92833 0.00000 0.00000 -0.00004 -0.00005 1.92828 A28 1.88053 0.00000 0.00000 0.00001 0.00001 1.88054 A29 1.87825 0.00000 0.00000 0.00000 -0.00001 1.87825 A30 1.88194 0.00000 0.00000 -0.00001 -0.00001 1.88193 A31 1.96649 0.00000 0.00001 0.00001 0.00002 1.96651 A32 1.91371 0.00002 0.00000 0.00004 0.00004 1.91375 A33 1.75480 -0.00001 0.00001 -0.00004 -0.00002 1.75477 D1 -1.19273 0.00000 -0.00008 -0.00036 -0.00044 -1.19317 D2 0.96290 0.00000 -0.00008 -0.00037 -0.00045 0.96245 D3 3.08520 0.00000 -0.00008 -0.00037 -0.00045 3.08475 D4 2.99526 0.00000 -0.00008 -0.00036 -0.00044 2.99482 D5 -1.13230 0.00000 -0.00008 -0.00037 -0.00046 -1.13275 D6 0.99000 0.00000 -0.00008 -0.00038 -0.00046 0.98954 D7 0.89229 0.00000 -0.00007 -0.00032 -0.00039 0.89189 D8 3.04792 0.00000 -0.00008 -0.00033 -0.00041 3.04751 D9 -1.11297 0.00000 -0.00007 -0.00034 -0.00041 -1.11338 D10 -1.15912 0.00000 -0.00001 -0.00025 -0.00026 -1.15938 D11 0.97797 0.00000 -0.00001 -0.00026 -0.00027 0.97770 D12 3.05710 0.00000 -0.00001 -0.00028 -0.00029 3.05681 D13 1.01383 0.00000 -0.00001 -0.00024 -0.00025 1.01358 D14 -3.13226 0.00000 -0.00001 -0.00026 -0.00026 -3.13253 D15 -1.05313 0.00000 -0.00001 -0.00027 -0.00028 -1.05342 D16 3.03837 0.00000 -0.00001 -0.00020 -0.00021 3.03816 D17 -1.10772 0.00000 -0.00001 -0.00022 -0.00022 -1.10794 D18 0.97141 0.00000 -0.00001 -0.00023 -0.00024 0.97117 D19 2.68980 0.00000 0.00002 -0.00021 -0.00019 2.68961 D20 0.62967 0.00000 0.00002 -0.00022 -0.00020 0.62947 D21 -1.42573 0.00000 0.00002 -0.00023 -0.00021 -1.42594 D22 2.49568 0.00000 0.00013 0.00009 0.00022 2.49590 D23 0.49197 0.00000 0.00013 0.00010 0.00023 0.49220 D24 -1.68555 0.00000 0.00013 0.00005 0.00018 -1.68537 D25 -1.68945 0.00000 0.00012 0.00010 0.00022 -1.68923 D26 2.59003 0.00000 0.00012 0.00011 0.00023 2.59026 D27 0.41250 0.00000 0.00012 0.00006 0.00018 0.41268 D28 0.34940 0.00000 0.00013 0.00008 0.00021 0.34961 D29 -1.65431 0.00000 0.00014 0.00008 0.00022 -1.65408 D30 2.45135 0.00000 0.00013 0.00003 0.00017 2.45152 D31 1.01538 0.00000 -0.00001 0.00025 0.00025 1.01562 D32 -1.02485 0.00000 0.00000 0.00022 0.00022 -1.02463 D33 -3.08256 0.00000 -0.00001 0.00026 0.00025 -3.08231 D34 1.06808 0.00000 0.00004 0.00023 0.00027 1.06835 D35 -1.03452 0.00000 0.00003 0.00018 0.00022 -1.03431 D36 -3.11833 0.00000 0.00004 0.00022 0.00026 -3.11807 D37 -3.13697 0.00000 0.00004 0.00019 0.00024 -3.13674 D38 1.04361 0.00000 0.00004 0.00015 0.00019 1.04380 D39 -1.04020 0.00000 0.00004 0.00019 0.00023 -1.03997 D40 -1.10092 0.00000 0.00004 0.00019 0.00023 -1.10069 D41 3.07966 0.00000 0.00003 0.00015 0.00018 3.07984 D42 0.99585 0.00000 0.00004 0.00019 0.00023 0.99608 D43 -1.69020 0.00000 -0.00004 -0.00001 -0.00004 -1.69024 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001007 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-7.174707D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.088 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5119 -DE/DX = 0.0 ! ! R5 R(5,6) 1.088 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5339 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4539 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0969 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5297 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4174 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0907 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5245 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0896 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0907 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0893 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3015 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4204 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9683 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4716 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.458 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.7517 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5171 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.2357 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3373 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.812 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.2122 -DE/DX = 0.0 ! ! A9 A(2,5,16) 106.3188 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.9613 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.1271 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.0834 -DE/DX = 0.0 ! ! A13 A(5,7,8) 106.2151 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.1645 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.6761 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.3367 -DE/DX = 0.0 ! ! A17 A(8,7,18) 108.7629 -DE/DX = 0.0 ! ! A18 A(9,7,18) 104.6148 -DE/DX = 0.0 ! ! A19 A(7,9,10) 106.7367 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.8368 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.7551 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2711 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1458 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.7451 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.2665 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.7272 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.485 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.7462 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.6159 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8273 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.6717 -DE/DX = 0.0 ! ! A32 A(7,18,19) 109.6472 -DE/DX = 0.0 ! ! A33 A(18,19,20) 100.5424 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -68.3384 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 55.1702 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 176.769 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 171.6156 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -64.8759 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 56.7229 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 51.1242 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 174.6328 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -63.7684 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -66.4129 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 56.0336 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 175.159 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 58.0881 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -179.4654 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -60.34 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 174.086 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -63.4674 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 55.6579 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 154.1143 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 36.0774 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -81.6883 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 142.9919 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 28.1881 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -96.5749 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -96.7985 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 148.3976 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 23.6347 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) 20.0191 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) -94.7847 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 140.4523 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 58.1767 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -58.7197 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -176.6174 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 61.1965 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -59.2738 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -178.6672 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -179.7352 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 59.7945 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -59.5989 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -63.0781 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 176.4515 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 57.0582 -DE/DX = 0.0 ! ! D43 D(7,18,19,20) -96.8413 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.189821 1.708979 1.703964 2 6 0 -0.605876 1.959266 0.819171 3 1 0 -1.292525 2.161754 -0.001508 4 1 0 -0.038009 2.864025 1.025807 5 6 0 0.327478 0.818269 0.483404 6 1 0 1.102394 0.717189 1.240373 7 6 0 -0.372409 -0.534693 0.302844 8 1 0 -0.770616 -0.807425 1.287840 9 6 0 -1.486320 -0.556054 -0.745430 10 1 0 -1.431500 -1.524748 -1.241973 11 1 0 -1.286552 0.192595 -1.513092 12 6 0 -2.882537 -0.371701 -0.161726 13 1 0 -2.995137 0.586487 0.344590 14 1 0 -3.105766 -1.157695 0.560719 15 1 0 -3.634082 -0.418964 -0.948834 16 8 0 1.008888 1.195632 -0.744215 17 8 0 2.170385 0.622022 -0.869959 18 8 0 0.533342 -1.540720 -0.117232 19 8 0 1.581573 -1.666599 0.832991 20 1 0 2.262304 -1.115609 0.419872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089264 0.000000 3 H 1.767538 1.089038 0.000000 4 H 1.766550 1.088007 1.767023 0.000000 5 C 2.141338 1.511873 2.159745 2.147766 0.000000 6 H 2.540239 2.153683 3.060176 2.440382 1.087987 7 C 2.768640 2.557525 2.865322 3.490815 1.533934 8 H 2.584798 2.810937 3.278845 3.752988 2.120332 9 C 3.349302 3.090307 2.824439 4.114830 2.586244 10 H 4.381090 4.131383 3.892090 5.132833 3.400097 11 H 3.557841 3.003981 2.482440 3.891196 2.642453 12 C 3.267310 3.402756 2.995363 4.468948 3.483736 13 H 2.523302 2.796125 2.345236 3.794185 3.333580 14 H 3.632585 4.003960 3.823961 5.079534 3.962017 15 H 4.188066 4.236963 3.611152 5.254423 4.390445 16 O 3.330380 2.373768 2.604133 2.648114 1.453881 17 O 4.370074 3.514115 3.888024 3.673897 2.294866 18 O 4.104460 3.797969 4.129830 4.586367 2.442944 19 O 4.453509 4.234621 4.859333 4.815265 2.805270 20 H 4.641590 4.223831 4.853398 4.636387 2.736325 6 7 8 9 10 6 H 0.000000 7 C 2.149701 0.000000 8 H 2.415546 1.096890 0.000000 9 C 3.502285 1.529748 2.170162 0.000000 10 H 4.196301 2.118570 2.711323 1.089921 0.000000 11 H 3.682911 2.159219 3.018517 1.090728 1.744644 12 C 4.362480 2.557954 2.598327 1.524506 2.145218 13 H 4.196340 2.852628 2.789481 2.184050 3.069113 14 H 4.656794 2.815292 2.470692 2.165780 2.487487 15 H 5.340194 3.495511 3.654182 2.161724 2.481946 16 O 2.043585 2.449151 3.362754 3.048684 3.688323 17 O 2.367100 3.029729 3.917767 3.843808 4.209583 18 O 2.695378 1.417370 2.052377 2.333074 2.264045 19 O 2.465363 2.319550 2.545164 3.624457 3.661175 20 H 2.319000 2.700532 3.169692 3.965250 4.071033 11 12 13 14 15 11 H 0.000000 12 C 2.166054 0.000000 13 H 2.554485 1.089568 0.000000 14 H 3.071403 1.090662 1.761000 0.000000 15 H 2.490640 1.089309 1.758445 1.761701 0.000000 16 O 2.620363 4.235448 4.193896 4.916440 4.919956 17 O 3.542378 5.198182 5.306506 5.749087 5.897602 18 O 2.874860 3.610653 4.145896 3.721482 4.395147 19 O 4.145703 4.753367 5.124569 4.722739 5.651066 20 H 4.247603 5.230778 5.526616 5.370083 6.093114 16 17 18 19 20 16 O 0.000000 17 O 1.301505 0.000000 18 O 2.847258 2.814953 0.000000 19 O 3.317818 2.912821 1.420408 0.000000 20 H 2.875410 2.165981 1.859707 0.968325 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.217256 1.683270 1.710712 2 6 0 -0.632364 1.946519 0.830317 3 1 0 -1.317652 2.145610 0.007670 4 1 0 -0.076906 2.856998 1.045383 5 6 0 0.316840 0.819502 0.491786 6 1 0 1.089410 0.723323 1.251788 7 6 0 -0.365108 -0.540961 0.299327 8 1 0 -0.764464 -0.824961 1.280666 9 6 0 -1.473733 -0.569607 -0.754362 10 1 0 -1.404397 -1.534342 -1.256761 11 1 0 -1.279806 0.186383 -1.516307 12 6 0 -2.874882 -0.406533 -0.176167 13 1 0 -3.001906 0.546910 0.335662 14 1 0 -3.091586 -1.199870 0.540213 15 1 0 -3.622073 -0.458198 -0.967135 16 8 0 0.999197 1.213229 -0.730154 17 8 0 2.168398 0.655064 -0.853987 18 8 0 0.555194 -1.532830 -0.122785 19 8 0 1.600459 -1.651608 0.831610 20 1 0 2.276131 -1.089484 0.425240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9398235 1.3373341 0.9870594 ********************************************************************** 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 -- -19.38362 -19.33448 -19.31745 -19.30546 -10.36536 Alpha occ. eigenvalues -- -10.35722 -10.30414 -10.29764 -10.28788 -1.31908 Alpha occ. eigenvalues -- -1.23973 -1.03054 -0.99702 -0.89638 -0.86173 Alpha occ. eigenvalues -- -0.79421 -0.73897 -0.69071 -0.64481 -0.63572 Alpha occ. eigenvalues -- -0.61762 -0.57900 -0.56562 -0.56190 -0.53658 Alpha occ. eigenvalues -- -0.51738 -0.50855 -0.50082 -0.49073 -0.47259 Alpha occ. eigenvalues -- -0.45674 -0.43747 -0.42460 -0.39059 -0.38777 Alpha occ. eigenvalues -- -0.37529 -0.35441 Alpha virt. eigenvalues -- 0.02675 0.03376 0.03840 0.04282 0.05257 Alpha virt. eigenvalues -- 0.05568 0.05856 0.06074 0.07102 0.07735 Alpha virt. eigenvalues -- 0.08418 0.10178 0.10446 0.10870 0.11084 Alpha virt. eigenvalues -- 0.11573 0.11659 0.12008 0.12149 0.12883 Alpha virt. eigenvalues -- 0.13174 0.14163 0.14377 0.14589 0.15328 Alpha virt. eigenvalues -- 0.15394 0.16039 0.16577 0.16793 0.17666 Alpha virt. eigenvalues -- 0.18286 0.18643 0.18953 0.20170 0.20960 Alpha virt. eigenvalues -- 0.20975 0.21672 0.21998 0.22664 0.22765 Alpha virt. eigenvalues -- 0.23540 0.24052 0.25052 0.25438 0.25583 Alpha virt. eigenvalues -- 0.26107 0.26290 0.26500 0.27505 0.28132 Alpha virt. eigenvalues -- 0.28284 0.28947 0.29133 0.29716 0.30753 Alpha virt. eigenvalues -- 0.31452 0.31668 0.32366 0.32682 0.32872 Alpha virt. eigenvalues -- 0.33421 0.33628 0.34701 0.35029 0.35532 Alpha virt. eigenvalues -- 0.36088 0.36302 0.36519 0.36696 0.37786 Alpha virt. eigenvalues -- 0.38221 0.39001 0.39264 0.39520 0.40403 Alpha virt. eigenvalues -- 0.40652 0.41080 0.41283 0.42077 0.42316 Alpha virt. eigenvalues -- 0.42764 0.43677 0.44150 0.44899 0.45622 Alpha virt. eigenvalues -- 0.46367 0.46517 0.46880 0.47097 0.48083 Alpha virt. eigenvalues -- 0.48435 0.48733 0.49273 0.50694 0.50786 Alpha virt. eigenvalues -- 0.51671 0.51914 0.52189 0.52824 0.53058 Alpha virt. eigenvalues -- 0.53814 0.54410 0.54967 0.55116 0.55883 Alpha virt. eigenvalues -- 0.56258 0.56734 0.57704 0.58011 0.58506 Alpha virt. eigenvalues -- 0.59141 0.59490 0.60578 0.61002 0.61835 Alpha virt. eigenvalues -- 0.61996 0.62837 0.64264 0.64516 0.64615 Alpha virt. eigenvalues -- 0.65441 0.66192 0.66955 0.67748 0.68535 Alpha virt. eigenvalues -- 0.69647 0.70205 0.70934 0.73394 0.73656 Alpha virt. eigenvalues -- 0.75037 0.75591 0.76021 0.76635 0.77341 Alpha virt. eigenvalues -- 0.77999 0.78538 0.78894 0.79125 0.79883 Alpha virt. eigenvalues -- 0.81199 0.81465 0.82092 0.82775 0.83312 Alpha virt. eigenvalues -- 0.83583 0.84017 0.84999 0.85650 0.86209 Alpha virt. eigenvalues -- 0.86659 0.87062 0.87918 0.88873 0.89437 Alpha virt. eigenvalues -- 0.90056 0.90233 0.90617 0.91109 0.91833 Alpha virt. eigenvalues -- 0.93514 0.93605 0.93894 0.94775 0.95894 Alpha virt. eigenvalues -- 0.96271 0.96979 0.97611 0.98166 0.99197 Alpha virt. eigenvalues -- 0.99353 0.99896 1.00849 1.01530 1.02366 Alpha virt. eigenvalues -- 1.03661 1.03990 1.04348 1.04941 1.05484 Alpha virt. eigenvalues -- 1.06343 1.06904 1.07036 1.07866 1.08174 Alpha virt. eigenvalues -- 1.08712 1.09217 1.09945 1.12041 1.12915 Alpha virt. eigenvalues -- 1.13177 1.13853 1.14238 1.15080 1.15696 Alpha virt. eigenvalues -- 1.17275 1.17346 1.17698 1.18229 1.18819 Alpha virt. eigenvalues -- 1.19092 1.20302 1.21297 1.21980 1.22721 Alpha virt. eigenvalues -- 1.23576 1.24608 1.24852 1.25862 1.26012 Alpha virt. eigenvalues -- 1.27575 1.28102 1.29443 1.29678 1.31466 Alpha virt. eigenvalues -- 1.31835 1.32313 1.33422 1.33783 1.35603 Alpha virt. eigenvalues -- 1.36375 1.37203 1.38087 1.39515 1.39640 Alpha virt. eigenvalues -- 1.39944 1.41172 1.41688 1.42981 1.43951 Alpha virt. eigenvalues -- 1.45236 1.45520 1.46218 1.47152 1.48303 Alpha virt. eigenvalues -- 1.48990 1.49208 1.50160 1.50999 1.51836 Alpha virt. eigenvalues -- 1.52715 1.53917 1.54467 1.54784 1.55659 Alpha virt. eigenvalues -- 1.56361 1.56506 1.57573 1.58151 1.58635 Alpha virt. eigenvalues -- 1.59034 1.60066 1.60884 1.61666 1.62220 Alpha virt. eigenvalues -- 1.63292 1.63874 1.64916 1.65498 1.66025 Alpha virt. eigenvalues -- 1.66819 1.67488 1.67776 1.68814 1.69952 Alpha virt. eigenvalues -- 1.70533 1.70864 1.71867 1.72759 1.73336 Alpha virt. eigenvalues -- 1.74371 1.74534 1.76031 1.76737 1.77009 Alpha virt. eigenvalues -- 1.78157 1.78812 1.79781 1.79942 1.80456 Alpha virt. eigenvalues -- 1.82363 1.82700 1.83119 1.85333 1.86574 Alpha virt. eigenvalues -- 1.87649 1.87907 1.88567 1.89294 1.90879 Alpha virt. eigenvalues -- 1.91237 1.94116 1.94240 1.95329 1.96050 Alpha virt. eigenvalues -- 1.96394 1.97789 1.99471 1.99536 2.00606 Alpha virt. eigenvalues -- 2.00734 2.02015 2.03615 2.05000 2.05807 Alpha virt. eigenvalues -- 2.06503 2.07636 2.09924 2.10847 2.11269 Alpha virt. eigenvalues -- 2.12808 2.13669 2.14035 2.15857 2.16412 Alpha virt. eigenvalues -- 2.16591 2.18336 2.19163 2.20266 2.20536 Alpha virt. eigenvalues -- 2.21299 2.21900 2.23525 2.24610 2.25492 Alpha virt. eigenvalues -- 2.26855 2.27519 2.28875 2.29823 2.31488 Alpha virt. eigenvalues -- 2.33065 2.33436 2.33877 2.35887 2.36110 Alpha virt. eigenvalues -- 2.37669 2.38948 2.40960 2.41933 2.43132 Alpha virt. eigenvalues -- 2.43239 2.45381 2.46719 2.48488 2.50925 Alpha virt. eigenvalues -- 2.52245 2.55018 2.55329 2.56152 2.58559 Alpha virt. eigenvalues -- 2.60407 2.61517 2.62610 2.63382 2.65816 Alpha virt. eigenvalues -- 2.68473 2.70147 2.73390 2.73537 2.74786 Alpha virt. eigenvalues -- 2.76272 2.78715 2.82187 2.83088 2.83415 Alpha virt. eigenvalues -- 2.85266 2.86709 2.88256 2.91034 2.91621 Alpha virt. eigenvalues -- 2.95109 2.96261 2.99052 3.00543 3.01776 Alpha virt. eigenvalues -- 3.03086 3.05014 3.06908 3.09854 3.11906 Alpha virt. eigenvalues -- 3.13157 3.14904 3.16040 3.19922 3.20820 Alpha virt. eigenvalues -- 3.23523 3.24719 3.25362 3.27882 3.28657 Alpha virt. eigenvalues -- 3.30125 3.32109 3.32506 3.33343 3.34439 Alpha virt. eigenvalues -- 3.35658 3.38294 3.39776 3.41350 3.43969 Alpha virt. eigenvalues -- 3.44898 3.45758 3.46900 3.47858 3.49206 Alpha virt. eigenvalues -- 3.50796 3.51918 3.52691 3.53684 3.55456 Alpha virt. eigenvalues -- 3.57532 3.58366 3.59026 3.60635 3.61720 Alpha virt. eigenvalues -- 3.62940 3.63343 3.64812 3.66812 3.68207 Alpha virt. eigenvalues -- 3.71040 3.71443 3.72869 3.73625 3.74379 Alpha virt. eigenvalues -- 3.75521 3.77283 3.78259 3.78633 3.79577 Alpha virt. eigenvalues -- 3.80545 3.84630 3.85027 3.86212 3.88125 Alpha virt. eigenvalues -- 3.88707 3.90445 3.92134 3.93039 3.94833 Alpha virt. eigenvalues -- 3.95908 3.96181 3.98618 3.99878 4.00586 Alpha virt. eigenvalues -- 4.03667 4.03806 4.04736 4.05525 4.06697 Alpha virt. eigenvalues -- 4.08662 4.09595 4.10177 4.12201 4.13507 Alpha virt. eigenvalues -- 4.14111 4.15933 4.17460 4.18624 4.20299 Alpha virt. eigenvalues -- 4.21358 4.21933 4.24352 4.26498 4.27516 Alpha virt. eigenvalues -- 4.30674 4.31651 4.33286 4.33758 4.35046 Alpha virt. eigenvalues -- 4.36210 4.38522 4.39514 4.40353 4.41990 Alpha virt. eigenvalues -- 4.46769 4.46899 4.48339 4.48760 4.50572 Alpha virt. eigenvalues -- 4.53145 4.53545 4.55544 4.57578 4.59755 Alpha virt. eigenvalues -- 4.61247 4.62064 4.64301 4.65383 4.66126 Alpha virt. eigenvalues -- 4.67110 4.69141 4.69743 4.70622 4.71988 Alpha virt. eigenvalues -- 4.74135 4.75824 4.78056 4.80472 4.81870 Alpha virt. eigenvalues -- 4.83751 4.85252 4.85774 4.87335 4.89755 Alpha virt. eigenvalues -- 4.92639 4.93561 4.94809 4.95509 4.96710 Alpha virt. eigenvalues -- 4.97963 5.00075 5.01795 5.03823 5.05194 Alpha virt. eigenvalues -- 5.07845 5.08446 5.09106 5.10985 5.11866 Alpha virt. eigenvalues -- 5.13634 5.14945 5.17055 5.21528 5.22088 Alpha virt. eigenvalues -- 5.23502 5.24047 5.25587 5.25977 5.26659 Alpha virt. eigenvalues -- 5.28017 5.31600 5.32133 5.33410 5.35556 Alpha virt. eigenvalues -- 5.38841 5.40038 5.41103 5.43123 5.46462 Alpha virt. eigenvalues -- 5.52017 5.52329 5.56050 5.59070 5.60017 Alpha virt. eigenvalues -- 5.61977 5.65612 5.66479 5.69304 5.71789 Alpha virt. eigenvalues -- 5.78005 5.80271 5.82577 5.85655 5.89819 Alpha virt. eigenvalues -- 5.91505 5.92604 5.94346 5.97334 5.98905 Alpha virt. eigenvalues -- 6.01429 6.03049 6.05544 6.09745 6.10881 Alpha virt. eigenvalues -- 6.16720 6.23324 6.26566 6.28318 6.30358 Alpha virt. eigenvalues -- 6.33244 6.37700 6.39678 6.44206 6.47930 Alpha virt. eigenvalues -- 6.48408 6.50997 6.52035 6.54295 6.55553 Alpha virt. eigenvalues -- 6.57047 6.59405 6.62505 6.64372 6.65192 Alpha virt. eigenvalues -- 6.68268 6.70497 6.71965 6.72884 6.79699 Alpha virt. eigenvalues -- 6.80803 6.82525 6.87312 6.93307 6.95351 Alpha virt. eigenvalues -- 6.96490 6.98009 7.02142 7.02947 7.04856 Alpha virt. eigenvalues -- 7.06128 7.10402 7.14143 7.16161 7.19031 Alpha virt. eigenvalues -- 7.24194 7.26119 7.30079 7.35687 7.40817 Alpha virt. eigenvalues -- 7.43666 7.45402 7.50626 7.66110 7.77720 Alpha virt. eigenvalues -- 7.83508 7.84920 7.95589 8.26771 8.37149 Alpha virt. eigenvalues -- 8.41428 13.68753 15.23144 15.44089 15.70697 Alpha virt. eigenvalues -- 17.25854 17.72326 18.00848 18.67667 19.10944 Beta occ. eigenvalues -- -19.37462 -19.31780 -19.31723 -19.30549 -10.36567 Beta occ. eigenvalues -- -10.35692 -10.30408 -10.29764 -10.28788 -1.29104 Beta occ. eigenvalues -- -1.23911 -1.02699 -0.97330 -0.89095 -0.85147 Beta occ. eigenvalues -- -0.79299 -0.73703 -0.68455 -0.64128 -0.62041 Beta occ. eigenvalues -- -0.60159 -0.57113 -0.56023 -0.53594 -0.53206 Beta occ. eigenvalues -- -0.50710 -0.50622 -0.49473 -0.47688 -0.46939 Beta occ. eigenvalues -- -0.45434 -0.43701 -0.41964 -0.38666 -0.36652 Beta occ. eigenvalues -- -0.35830 Beta virt. eigenvalues -- -0.04276 0.02685 0.03405 0.03841 0.04330 Beta virt. eigenvalues -- 0.05288 0.05575 0.05863 0.06105 0.07101 Beta virt. eigenvalues -- 0.07780 0.08416 0.10212 0.10478 0.10922 Beta virt. eigenvalues -- 0.11131 0.11626 0.11696 0.12020 0.12162 Beta virt. eigenvalues -- 0.13046 0.13245 0.14195 0.14492 0.14652 Beta virt. eigenvalues -- 0.15420 0.15521 0.16112 0.16706 0.16804 Beta virt. eigenvalues -- 0.17761 0.18362 0.18656 0.19157 0.20241 Beta virt. eigenvalues -- 0.20999 0.21209 0.21745 0.22053 0.22790 Beta virt. eigenvalues -- 0.22850 0.23876 0.24133 0.25205 0.25597 Beta virt. eigenvalues -- 0.25733 0.26200 0.26479 0.26595 0.27576 Beta virt. eigenvalues -- 0.28165 0.28411 0.28999 0.29262 0.29906 Beta virt. eigenvalues -- 0.30814 0.31508 0.31723 0.32426 0.32729 Beta virt. eigenvalues -- 0.32887 0.33470 0.33674 0.34734 0.35077 Beta virt. eigenvalues -- 0.35556 0.36118 0.36334 0.36550 0.36715 Beta virt. eigenvalues -- 0.37843 0.38256 0.39046 0.39317 0.39595 Beta virt. eigenvalues -- 0.40445 0.40697 0.41093 0.41305 0.42108 Beta virt. eigenvalues -- 0.42341 0.42802 0.43726 0.44197 0.44969 Beta virt. eigenvalues -- 0.45644 0.46379 0.46551 0.46912 0.47130 Beta virt. eigenvalues -- 0.48094 0.48449 0.48795 0.49321 0.50718 Beta virt. eigenvalues -- 0.50801 0.51698 0.51962 0.52236 0.52909 Beta virt. eigenvalues -- 0.53066 0.53860 0.54520 0.54980 0.55139 Beta virt. eigenvalues -- 0.55909 0.56295 0.56824 0.57749 0.58059 Beta virt. eigenvalues -- 0.58547 0.59193 0.59527 0.60613 0.61019 Beta virt. eigenvalues -- 0.61839 0.62115 0.62907 0.64301 0.64586 Beta virt. eigenvalues -- 0.64743 0.65470 0.66252 0.67000 0.67865 Beta virt. eigenvalues -- 0.68609 0.69735 0.70242 0.70976 0.73483 Beta virt. eigenvalues -- 0.73668 0.75221 0.75671 0.76058 0.76718 Beta virt. eigenvalues -- 0.77401 0.78250 0.78618 0.79112 0.79179 Beta virt. eigenvalues -- 0.79997 0.81269 0.81696 0.82166 0.82797 Beta virt. eigenvalues -- 0.83376 0.83622 0.84092 0.85061 0.85676 Beta virt. eigenvalues -- 0.86248 0.86752 0.87173 0.87957 0.88905 Beta virt. eigenvalues -- 0.89469 0.90105 0.90274 0.90628 0.91226 Beta virt. eigenvalues -- 0.91883 0.93638 0.93738 0.94000 0.94808 Beta virt. eigenvalues -- 0.95941 0.96341 0.97074 0.97773 0.98164 Beta virt. eigenvalues -- 0.99393 0.99470 0.99915 1.00915 1.01557 Beta virt. eigenvalues -- 1.02405 1.03703 1.04144 1.04447 1.04975 Beta virt. eigenvalues -- 1.05557 1.06470 1.06912 1.07098 1.08045 Beta virt. eigenvalues -- 1.08220 1.08731 1.09252 1.09988 1.12079 Beta virt. eigenvalues -- 1.12962 1.13235 1.13888 1.14295 1.15147 Beta virt. eigenvalues -- 1.15726 1.17301 1.17394 1.17914 1.18247 Beta virt. eigenvalues -- 1.18991 1.19126 1.20374 1.21310 1.22079 Beta virt. eigenvalues -- 1.22778 1.23654 1.24687 1.24883 1.25951 Beta virt. eigenvalues -- 1.26070 1.27594 1.28128 1.29487 1.29741 Beta virt. eigenvalues -- 1.31554 1.31862 1.32385 1.33593 1.33886 Beta virt. eigenvalues -- 1.35856 1.36413 1.37305 1.38199 1.39597 Beta virt. eigenvalues -- 1.39669 1.40136 1.41277 1.41754 1.42994 Beta virt. eigenvalues -- 1.44016 1.45256 1.45633 1.46247 1.47230 Beta virt. eigenvalues -- 1.48348 1.49117 1.49292 1.50264 1.51093 Beta virt. eigenvalues -- 1.51869 1.52730 1.53940 1.54543 1.54852 Beta virt. eigenvalues -- 1.55685 1.56451 1.56555 1.57661 1.58210 Beta virt. eigenvalues -- 1.58717 1.59051 1.60161 1.60975 1.61707 Beta virt. eigenvalues -- 1.62285 1.63344 1.63929 1.65001 1.65557 Beta virt. eigenvalues -- 1.66172 1.66898 1.67556 1.67829 1.68844 Beta virt. eigenvalues -- 1.70018 1.70587 1.70922 1.71981 1.72880 Beta virt. eigenvalues -- 1.73463 1.74407 1.74628 1.76105 1.76818 Beta virt. eigenvalues -- 1.77127 1.78340 1.78980 1.79804 1.80055 Beta virt. eigenvalues -- 1.80580 1.82496 1.82794 1.83223 1.85414 Beta virt. eigenvalues -- 1.86646 1.87694 1.87974 1.88687 1.89320 Beta virt. eigenvalues -- 1.90927 1.91307 1.94274 1.94402 1.95504 Beta virt. eigenvalues -- 1.96119 1.96546 1.97844 1.99622 1.99672 Beta virt. eigenvalues -- 2.00770 2.00905 2.02231 2.03733 2.05104 Beta virt. eigenvalues -- 2.06193 2.06619 2.07853 2.10365 2.11219 Beta virt. eigenvalues -- 2.11772 2.13059 2.13870 2.14662 2.15926 Beta virt. eigenvalues -- 2.16667 2.16977 2.18442 2.19506 2.20691 Beta virt. eigenvalues -- 2.20933 2.21382 2.22119 2.23757 2.25160 Beta virt. eigenvalues -- 2.25722 2.27254 2.27811 2.29056 2.30030 Beta virt. eigenvalues -- 2.31932 2.33280 2.33650 2.34015 2.36010 Beta virt. eigenvalues -- 2.36346 2.37903 2.39331 2.41242 2.42292 Beta virt. eigenvalues -- 2.43303 2.43356 2.45736 2.47044 2.48795 Beta virt. eigenvalues -- 2.51133 2.52563 2.55193 2.55762 2.56368 Beta virt. eigenvalues -- 2.58804 2.60676 2.61669 2.62920 2.63695 Beta virt. eigenvalues -- 2.66132 2.68669 2.70392 2.73626 2.73817 Beta virt. eigenvalues -- 2.74886 2.76460 2.78799 2.82513 2.83265 Beta virt. eigenvalues -- 2.83743 2.85527 2.87054 2.88453 2.91199 Beta virt. eigenvalues -- 2.91831 2.95374 2.96480 2.99321 3.00693 Beta virt. eigenvalues -- 3.02008 3.03597 3.05105 3.07066 3.09923 Beta virt. eigenvalues -- 3.12192 3.13365 3.15006 3.16195 3.19983 Beta virt. eigenvalues -- 3.20946 3.23789 3.25232 3.25703 3.28098 Beta virt. eigenvalues -- 3.28767 3.30202 3.32358 3.32920 3.33573 Beta virt. eigenvalues -- 3.34847 3.36028 3.38436 3.39916 3.41566 Beta virt. eigenvalues -- 3.44036 3.44926 3.45832 3.47048 3.47903 Beta virt. eigenvalues -- 3.49299 3.50882 3.51975 3.52732 3.53916 Beta virt. eigenvalues -- 3.55484 3.57613 3.58412 3.59054 3.60719 Beta virt. eigenvalues -- 3.61800 3.63021 3.63442 3.64900 3.66863 Beta virt. eigenvalues -- 3.68398 3.71083 3.71466 3.72903 3.73644 Beta virt. eigenvalues -- 3.74459 3.75563 3.77318 3.78334 3.78687 Beta virt. eigenvalues -- 3.79617 3.80608 3.84675 3.85057 3.86244 Beta virt. eigenvalues -- 3.88202 3.88778 3.90511 3.92184 3.93109 Beta virt. eigenvalues -- 3.94946 3.95954 3.96229 3.98758 3.99928 Beta virt. eigenvalues -- 4.00619 4.03729 4.03880 4.05007 4.05600 Beta virt. eigenvalues -- 4.06863 4.08755 4.09635 4.10299 4.12270 Beta virt. eigenvalues -- 4.13579 4.14229 4.16116 4.17571 4.18693 Beta virt. eigenvalues -- 4.20435 4.21443 4.21990 4.24404 4.26961 Beta virt. eigenvalues -- 4.27664 4.30713 4.31735 4.33514 4.34130 Beta virt. eigenvalues -- 4.35090 4.36371 4.38787 4.39654 4.40455 Beta virt. eigenvalues -- 4.42550 4.46820 4.47032 4.48429 4.50154 Beta virt. eigenvalues -- 4.50714 4.53341 4.53644 4.56220 4.57662 Beta virt. eigenvalues -- 4.59803 4.61300 4.62608 4.64333 4.65508 Beta virt. eigenvalues -- 4.66442 4.67421 4.69347 4.69987 4.71440 Beta virt. eigenvalues -- 4.72085 4.74290 4.76286 4.78132 4.80861 Beta virt. eigenvalues -- 4.82104 4.83907 4.85314 4.86064 4.87505 Beta virt. eigenvalues -- 4.89953 4.92769 4.93658 4.94986 4.95660 Beta virt. eigenvalues -- 4.96774 4.98175 5.00160 5.01891 5.03905 Beta virt. eigenvalues -- 5.05274 5.08007 5.08616 5.09302 5.11018 Beta virt. eigenvalues -- 5.11973 5.13684 5.15015 5.17174 5.21633 Beta virt. eigenvalues -- 5.22213 5.23575 5.24136 5.25775 5.26050 Beta virt. eigenvalues -- 5.26774 5.28083 5.31626 5.32209 5.33436 Beta virt. eigenvalues -- 5.35579 5.38868 5.40071 5.41125 5.43186 Beta virt. eigenvalues -- 5.46495 5.52093 5.52391 5.56084 5.59122 Beta virt. eigenvalues -- 5.60056 5.62073 5.65716 5.66767 5.69438 Beta virt. eigenvalues -- 5.71894 5.78041 5.80470 5.83143 5.86246 Beta virt. eigenvalues -- 5.90176 5.91808 5.93182 5.95038 5.97963 Beta virt. eigenvalues -- 5.99102 6.01943 6.03498 6.05748 6.10061 Beta virt. eigenvalues -- 6.11108 6.16908 6.25078 6.28318 6.30560 Beta virt. eigenvalues -- 6.30678 6.33517 6.39397 6.42501 6.46458 Beta virt. eigenvalues -- 6.48441 6.48774 6.51749 6.52719 6.55107 Beta virt. eigenvalues -- 6.55927 6.57540 6.59465 6.62893 6.65758 Beta virt. eigenvalues -- 6.66488 6.69189 6.70940 6.72927 6.74008 Beta virt. eigenvalues -- 6.80661 6.83003 6.85466 6.91260 6.94177 Beta virt. eigenvalues -- 6.95908 6.97457 6.98872 7.02505 7.05247 Beta virt. eigenvalues -- 7.06299 7.07969 7.10639 7.14913 7.18429 Beta virt. eigenvalues -- 7.20518 7.25401 7.27128 7.32254 7.36326 Beta virt. eigenvalues -- 7.42147 7.44344 7.46264 7.52584 7.66159 Beta virt. eigenvalues -- 7.77804 7.84146 7.85280 7.96809 8.26794 Beta virt. eigenvalues -- 8.37996 8.41598 13.71561 15.23304 15.45345 Beta virt. eigenvalues -- 15.70743 17.25857 17.72321 18.00875 18.67670 Beta virt. eigenvalues -- 19.10964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.379540 0.321500 0.011209 -0.052154 0.022192 0.028371 2 C 0.321500 6.555017 0.232028 0.667329 -0.461663 -0.310857 3 H 0.011209 0.232028 0.513285 -0.123698 0.113615 0.022383 4 H -0.052154 0.667329 -0.123698 0.723161 -0.251716 -0.127774 5 C 0.022192 -0.461663 0.113615 -0.251716 6.038059 0.403210 6 H 0.028371 -0.310857 0.022383 -0.127774 0.403210 0.921048 7 C 0.004130 0.102807 -0.088589 0.041353 -0.268873 -0.144683 8 H -0.017705 0.021592 -0.010098 0.013928 -0.048656 -0.085307 9 C -0.000085 -0.055484 0.019920 -0.007879 0.066830 0.015384 10 H -0.001565 -0.009728 0.000578 0.000919 -0.039719 -0.002173 11 H 0.001801 0.004339 -0.018726 0.001045 -0.037158 -0.001937 12 C -0.001557 0.000789 -0.023494 0.007396 -0.045237 -0.005546 13 H -0.007789 0.008116 -0.005356 0.005603 0.002748 -0.001857 14 H 0.000505 0.002563 -0.001944 0.000157 -0.000002 0.000338 15 H -0.000118 0.000972 -0.000567 0.000425 0.000282 -0.000166 16 O -0.003193 0.045984 0.019700 0.014925 -0.115132 -0.125504 17 O 0.000348 0.003382 -0.005695 -0.005236 -0.088163 -0.025485 18 O 0.000384 -0.005465 0.007545 -0.004112 0.054971 0.038026 19 O -0.000457 0.002865 -0.002047 0.002439 0.041566 -0.061272 20 H -0.000929 -0.001364 -0.001212 0.001320 0.013185 -0.015998 7 8 9 10 11 12 1 H 0.004130 -0.017705 -0.000085 -0.001565 0.001801 -0.001557 2 C 0.102807 0.021592 -0.055484 -0.009728 0.004339 0.000789 3 H -0.088589 -0.010098 0.019920 0.000578 -0.018726 -0.023494 4 H 0.041353 0.013928 -0.007879 0.000919 0.001045 0.007396 5 C -0.268873 -0.048656 0.066830 -0.039719 -0.037158 -0.045237 6 H -0.144683 -0.085307 0.015384 -0.002173 -0.001937 -0.005546 7 C 6.339886 0.273782 -0.402570 -0.133139 0.024887 0.064415 8 H 0.273782 0.546181 -0.016028 0.008452 -0.001520 -0.000086 9 C -0.402570 -0.016028 5.935794 0.481213 0.404311 -0.110545 10 H -0.133139 0.008452 0.481213 0.627174 -0.060758 -0.112993 11 H 0.024887 -0.001520 0.404311 -0.060758 0.496570 -0.003193 12 C 0.064415 -0.000086 -0.110545 -0.112993 -0.003193 5.953383 13 H -0.027185 -0.000762 0.030398 0.017407 -0.011540 0.300527 14 H 0.000629 -0.012036 0.010551 -0.024234 0.008243 0.426219 15 H 0.015535 -0.000327 -0.054739 -0.025069 0.003756 0.480699 16 O 0.101754 0.009767 0.022345 0.019179 -0.012307 -0.002643 17 O 0.042429 0.004690 -0.011091 -0.001145 0.002380 0.001336 18 O -0.404917 -0.019862 0.100208 0.052358 -0.008275 0.020388 19 O -0.057546 -0.007008 -0.026562 -0.018289 0.003053 0.003151 20 H 0.018864 0.011355 0.000467 -0.001293 0.000073 0.001130 13 14 15 16 17 18 1 H -0.007789 0.000505 -0.000118 -0.003193 0.000348 0.000384 2 C 0.008116 0.002563 0.000972 0.045984 0.003382 -0.005465 3 H -0.005356 -0.001944 -0.000567 0.019700 -0.005695 0.007545 4 H 0.005603 0.000157 0.000425 0.014925 -0.005236 -0.004112 5 C 0.002748 -0.000002 0.000282 -0.115132 -0.088163 0.054971 6 H -0.001857 0.000338 -0.000166 -0.125504 -0.025485 0.038026 7 C -0.027185 0.000629 0.015535 0.101754 0.042429 -0.404917 8 H -0.000762 -0.012036 -0.000327 0.009767 0.004690 -0.019862 9 C 0.030398 0.010551 -0.054739 0.022345 -0.011091 0.100208 10 H 0.017407 -0.024234 -0.025069 0.019179 -0.001145 0.052358 11 H -0.011540 0.008243 0.003756 -0.012307 0.002380 -0.008275 12 C 0.300527 0.426219 0.480699 -0.002643 0.001336 0.020388 13 H 0.397764 -0.014118 -0.023164 0.001071 0.000219 -0.000288 14 H -0.014118 0.384209 0.018514 -0.000225 0.000118 -0.000850 15 H -0.023164 0.018514 0.383787 -0.000890 0.000001 -0.000326 16 O 0.001071 -0.000225 -0.000890 8.621239 -0.302566 -0.003672 17 O 0.000219 0.000118 0.000001 -0.302566 8.779452 -0.020301 18 O -0.000288 -0.000850 -0.000326 -0.003672 -0.020301 8.882796 19 O 0.000350 0.000692 0.000045 0.003408 -0.002746 -0.211254 20 H 0.000340 -0.000066 0.000053 -0.008082 0.006837 0.011893 19 20 1 H -0.000457 -0.000929 2 C 0.002865 -0.001364 3 H -0.002047 -0.001212 4 H 0.002439 0.001320 5 C 0.041566 0.013185 6 H -0.061272 -0.015998 7 C -0.057546 0.018864 8 H -0.007008 0.011355 9 C -0.026562 0.000467 10 H -0.018289 -0.001293 11 H 0.003053 0.000073 12 C 0.003151 0.001130 13 H 0.000350 0.000340 14 H 0.000692 -0.000066 15 H 0.000045 0.000053 16 O 0.003408 -0.008082 17 O -0.002746 0.006837 18 O -0.211254 0.011893 19 O 8.590610 0.169708 20 H 0.169708 0.541322 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.009959 -0.025555 0.012838 -0.026545 0.025227 0.014824 2 C -0.025555 0.120506 -0.043306 0.081831 -0.094268 -0.095054 3 H 0.012838 -0.043306 0.013069 -0.031460 0.042594 0.015089 4 H -0.026545 0.081831 -0.031460 0.113178 -0.111386 -0.062007 5 C 0.025227 -0.094268 0.042594 -0.111386 0.100817 0.028135 6 H 0.014824 -0.095054 0.015089 -0.062007 0.028135 0.200265 7 C -0.004144 0.025421 -0.002864 0.007625 0.017558 -0.040260 8 H -0.003637 0.011881 -0.003943 0.006022 -0.006084 -0.022392 9 C -0.000229 -0.003279 0.002209 0.000148 -0.002505 0.006616 10 H 0.000134 0.001131 0.000412 0.000044 0.001959 0.001910 11 H -0.000109 -0.000586 0.000385 -0.000171 -0.001788 0.000112 12 C 0.000612 0.000013 0.001517 -0.000619 -0.002274 0.000751 13 H -0.001394 0.002308 -0.001687 0.001513 -0.000785 -0.000852 14 H 0.000176 -0.000038 0.000086 -0.000098 -0.000787 0.000176 15 H 0.000095 0.000002 0.000106 -0.000061 0.000395 0.000060 16 O -0.002412 0.029946 -0.006710 0.034713 -0.024325 -0.042852 17 O 0.000182 -0.008374 0.000050 -0.005417 -0.005290 0.018247 18 O -0.000155 -0.000303 -0.000321 0.000328 -0.003138 -0.000278 19 O 0.000047 -0.000221 0.000121 -0.000213 0.001498 0.000765 20 H -0.000151 0.001188 0.000001 0.000338 -0.000112 -0.006985 7 8 9 10 11 12 1 H -0.004144 -0.003637 -0.000229 0.000134 -0.000109 0.000612 2 C 0.025421 0.011881 -0.003279 0.001131 -0.000586 0.000013 3 H -0.002864 -0.003943 0.002209 0.000412 0.000385 0.001517 4 H 0.007625 0.006022 0.000148 0.000044 -0.000171 -0.000619 5 C 0.017558 -0.006084 -0.002505 0.001959 -0.001788 -0.002274 6 H -0.040260 -0.022392 0.006616 0.001910 0.000112 0.000751 7 C 0.015249 0.017061 -0.010665 -0.010551 0.005539 -0.000678 8 H 0.017061 0.014331 -0.006465 -0.004388 0.000124 -0.000941 9 C -0.010665 -0.006465 0.008919 0.003529 -0.002567 0.000392 10 H -0.010551 -0.004388 0.003529 0.004560 0.001516 0.001280 11 H 0.005539 0.000124 -0.002567 0.001516 -0.004758 -0.000671 12 C -0.000678 -0.000941 0.000392 0.001280 -0.000671 0.000683 13 H -0.000979 0.001986 -0.000060 -0.000017 0.000708 -0.001287 14 H 0.000714 -0.000978 0.000393 0.000683 -0.000248 0.000201 15 H -0.000151 -0.000269 -0.000565 -0.000512 0.000011 0.000799 16 O -0.024325 -0.004571 0.010270 0.002422 0.004203 0.000882 17 O 0.009772 0.003165 -0.004052 -0.002496 -0.000474 -0.000331 18 O -0.000770 0.000870 0.000737 -0.000565 -0.000288 -0.000180 19 O -0.001304 -0.000644 0.000183 0.000113 -0.000002 0.000033 20 H 0.003459 0.001395 -0.000392 -0.000285 -0.000081 -0.000035 13 14 15 16 17 18 1 H -0.001394 0.000176 0.000095 -0.002412 0.000182 -0.000155 2 C 0.002308 -0.000038 0.000002 0.029946 -0.008374 -0.000303 3 H -0.001687 0.000086 0.000106 -0.006710 0.000050 -0.000321 4 H 0.001513 -0.000098 -0.000061 0.034713 -0.005417 0.000328 5 C -0.000785 -0.000787 0.000395 -0.024325 -0.005290 -0.003138 6 H -0.000852 0.000176 0.000060 -0.042852 0.018247 -0.000278 7 C -0.000979 0.000714 -0.000151 -0.024325 0.009772 -0.000770 8 H 0.001986 -0.000978 -0.000269 -0.004571 0.003165 0.000870 9 C -0.000060 0.000393 -0.000565 0.010270 -0.004052 0.000737 10 H -0.000017 0.000683 -0.000512 0.002422 -0.002496 -0.000565 11 H 0.000708 -0.000248 0.000011 0.004203 -0.000474 -0.000288 12 C -0.001287 0.000201 0.000799 0.000882 -0.000331 -0.000180 13 H 0.002521 -0.000006 -0.001568 -0.000347 0.000089 0.000080 14 H -0.000006 -0.000456 0.000295 0.000168 -0.000049 -0.000126 15 H -0.001568 0.000295 0.001246 0.000028 -0.000009 0.000011 16 O -0.000347 0.000168 0.000028 0.477575 -0.160609 0.003552 17 O 0.000089 -0.000049 -0.000009 -0.160609 0.851038 -0.001890 18 O 0.000080 -0.000126 0.000011 0.003552 -0.001890 0.010444 19 O 0.000004 0.000015 -0.000003 -0.000157 -0.000281 -0.000022 20 H 0.000010 -0.000010 0.000000 -0.001527 0.001485 -0.000380 19 20 1 H 0.000047 -0.000151 2 C -0.000221 0.001188 3 H 0.000121 0.000001 4 H -0.000213 0.000338 5 C 0.001498 -0.000112 6 H 0.000765 -0.006985 7 C -0.001304 0.003459 8 H -0.000644 0.001395 9 C 0.000183 -0.000392 10 H 0.000113 -0.000285 11 H -0.000002 -0.000081 12 C 0.000033 -0.000035 13 H 0.000004 0.000010 14 H 0.000015 -0.000010 15 H -0.000003 0.000000 16 O -0.000157 -0.001527 17 O -0.000281 0.001485 18 O -0.000022 -0.000380 19 O -0.000949 -0.000486 20 H -0.000486 0.002128 Mulliken charges and spin densities: 1 2 1 H 0.315571 -0.000236 2 C -1.124722 0.003242 3 H 0.341164 -0.001812 4 H 0.092569 0.007765 5 C 0.599662 -0.034562 6 H 0.479801 0.016270 7 C 0.497029 0.005707 8 H 0.329648 0.002521 9 C -0.402438 0.002615 10 H 0.222824 0.000879 11 H 0.204956 0.000855 12 C -0.954138 0.000149 13 H 0.327516 0.000237 14 H 0.200738 0.000112 15 H 0.201300 -0.000090 16 O -0.285158 0.295925 17 O -0.378762 0.694756 18 O -0.489248 0.007607 19 O -0.430706 -0.001503 20 H 0.252395 -0.000439 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.375418 0.008959 5 C 1.079462 -0.018291 7 C 0.826677 0.008228 9 C 0.025342 0.004350 12 C -0.224585 0.000408 16 O -0.285158 0.295925 17 O -0.378762 0.694756 18 O -0.489248 0.007607 19 O -0.178310 -0.001942 Electronic spatial extent (au): = 1296.3803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5298 Y= 1.9994 Z= 1.4540 Tot= 3.5371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8121 YY= -58.1300 ZZ= -55.4451 XY= 0.8552 XZ= 2.3498 YZ= 3.5035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9836 YY= -2.3343 ZZ= 0.3506 XY= 0.8552 XZ= 2.3498 YZ= 3.5035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.5056 YYY= 9.8260 ZZZ= -1.8316 XYY= -1.4279 XXY= -6.0305 XXZ= 2.3929 XZZ= 0.6414 YZZ= -0.1245 YYZ= -0.3350 XYZ= 4.4656 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -856.1525 YYYY= -546.9124 ZZZZ= -222.9404 XXXY= -16.0525 XXXZ= 17.0603 YYYX= 12.9426 YYYZ= 3.6551 ZZZX= -2.4030 ZZZY= -3.7292 XXYY= -238.4028 XXZZ= -184.1125 YYZZ= -128.6834 XXYZ= 5.1650 YYXZ= -3.7029 ZZXY= 1.0578 N-N= 5.140168706055D+02 E-N=-2.194699496490D+03 KE= 4.950173874532D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00008 -0.35173 -0.12551 -0.11733 2 C(13) 0.00184 2.07064 0.73885 0.69069 3 H(1) -0.00014 -0.64478 -0.23007 -0.21508 4 H(1) -0.00013 -0.59678 -0.21294 -0.19906 5 C(13) -0.01028 -11.55610 -4.12350 -3.85470 6 H(1) 0.00215 9.58961 3.42181 3.19875 7 C(13) 0.00914 10.27354 3.66586 3.42689 8 H(1) 0.00139 6.22717 2.22201 2.07716 9 C(13) 0.00006 0.06834 0.02439 0.02280 10 H(1) -0.00001 -0.03496 -0.01247 -0.01166 11 H(1) -0.00003 -0.13574 -0.04843 -0.04528 12 C(13) -0.00006 -0.07165 -0.02557 -0.02390 13 H(1) 0.00000 -0.00616 -0.00220 -0.00205 14 H(1) 0.00007 0.30217 0.10782 0.10079 15 H(1) 0.00000 0.00270 0.00096 0.00090 16 O(17) 0.04138 -25.08591 -8.95128 -8.36776 17 O(17) 0.04128 -25.02649 -8.93007 -8.34794 18 O(17) 0.00077 -0.46471 -0.16582 -0.15501 19 O(17) 0.00023 -0.14070 -0.05020 -0.04693 20 H(1) 0.00023 1.03642 0.36982 0.34571 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001229 -0.002151 0.000923 2 Atom 0.006301 -0.004624 -0.001677 3 Atom 0.005859 -0.002450 -0.003409 4 Atom -0.000997 0.000650 0.000347 5 Atom 0.000063 -0.003952 0.003888 6 Atom -0.006915 -0.009275 0.016190 7 Atom -0.001865 0.016598 -0.014733 8 Atom 0.000053 -0.001678 0.001625 9 Atom 0.004390 -0.000895 -0.003495 10 Atom 0.001833 0.000301 -0.002134 11 Atom 0.007908 -0.003882 -0.004026 12 Atom 0.002354 -0.001027 -0.001327 13 Atom 0.002433 -0.001282 -0.001152 14 Atom 0.001391 -0.000556 -0.000835 15 Atom 0.001661 -0.000749 -0.000912 16 Atom -0.415123 0.660161 -0.245038 17 Atom -0.751569 1.268218 -0.516649 18 Atom -0.005910 0.018063 -0.012153 19 Atom -0.005243 0.000911 0.004332 20 Atom -0.009715 0.008333 0.001382 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000994 -0.003500 0.000851 2 Atom -0.005475 -0.007806 0.003233 3 Atom -0.004194 -0.002858 0.001333 4 Atom -0.004131 -0.004232 0.005089 5 Atom 0.002372 -0.015015 -0.003802 6 Atom -0.000053 -0.008509 -0.003209 7 Atom 0.019835 -0.006084 -0.006960 8 Atom 0.002659 -0.003661 -0.002186 9 Atom 0.004343 -0.000460 -0.000713 10 Atom 0.003274 0.000771 0.000616 11 Atom 0.003700 0.003559 0.000871 12 Atom 0.001134 -0.000519 -0.000322 13 Atom 0.000213 -0.000908 -0.000071 14 Atom 0.000980 -0.000601 -0.000312 15 Atom 0.000642 0.000142 0.000022 16 Atom 0.822935 0.460898 0.901721 17 Atom 1.456924 0.862024 1.617974 18 Atom 0.029149 -0.015394 -0.025519 19 Atom -0.002146 -0.000970 -0.002749 20 Atom -0.003348 0.002791 -0.014417 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.326 -0.473 -0.442 0.6208 0.6171 0.4835 1 H(1) Bbb -0.0023 -1.248 -0.445 -0.416 -0.3295 0.7650 -0.5533 Bcc 0.0048 2.574 0.918 0.858 0.7113 -0.1842 -0.6783 Baa -0.0069 -0.925 -0.330 -0.309 0.3873 0.9219 0.0081 2 C(13) Bbb -0.0064 -0.863 -0.308 -0.288 0.4496 -0.1965 0.8713 Bcc 0.0133 1.789 0.638 0.597 0.8049 -0.3338 -0.4906 Baa -0.0044 -2.322 -0.828 -0.774 -0.0652 -0.6654 0.7437 3 H(1) Bbb -0.0041 -2.185 -0.780 -0.729 0.4494 0.6458 0.6172 Bcc 0.0084 4.506 1.608 1.503 0.8910 -0.3744 -0.2569 Baa -0.0047 -2.498 -0.891 -0.833 0.4716 -0.3896 0.7911 4 H(1) Bbb -0.0044 -2.338 -0.834 -0.780 0.7217 0.6860 -0.0924 Bcc 0.0091 4.836 1.726 1.613 -0.5067 0.6145 0.6047 Baa -0.0132 -1.774 -0.633 -0.592 0.7395 0.0847 0.6678 5 C(13) Bbb -0.0048 -0.641 -0.229 -0.214 -0.1945 0.9766 0.0915 Bcc 0.0180 2.416 0.862 0.806 -0.6444 -0.1976 0.7387 Baa -0.0107 -5.710 -2.037 -1.905 0.6679 0.6841 0.2930 6 H(1) Bbb -0.0086 -4.592 -1.638 -1.532 -0.6781 0.7217 -0.1393 Bcc 0.0193 10.302 3.676 3.436 -0.3067 -0.1056 0.9459 Baa -0.0172 -2.313 -0.825 -0.772 0.4697 -0.0948 0.8777 7 C(13) Bbb -0.0138 -1.856 -0.662 -0.619 0.7044 -0.5591 -0.4373 Bcc 0.0311 4.169 1.488 1.391 0.5322 0.8236 -0.1958 Baa -0.0037 -1.962 -0.700 -0.655 -0.6801 0.7116 -0.1762 8 H(1) Bbb -0.0024 -1.272 -0.454 -0.424 0.4220 0.5765 0.6997 Bcc 0.0061 3.234 1.154 1.079 -0.5995 -0.4015 0.6924 Baa -0.0039 -0.517 -0.184 -0.172 -0.2497 0.5576 0.7916 9 C(13) Bbb -0.0030 -0.407 -0.145 -0.136 -0.4291 0.6692 -0.6067 Bcc 0.0069 0.924 0.330 0.308 0.8681 0.4912 -0.0722 Baa -0.0023 -1.225 -0.437 -0.409 -0.5840 0.7851 -0.2064 10 H(1) Bbb -0.0023 -1.216 -0.434 -0.406 -0.2411 0.0751 0.9676 Bcc 0.0046 2.441 0.871 0.814 0.7751 0.6148 0.1455 Baa -0.0051 -2.727 -0.973 -0.910 -0.3640 0.5788 0.7297 11 H(1) Bbb -0.0048 -2.573 -0.918 -0.858 -0.0466 0.7712 -0.6349 Bcc 0.0099 5.300 1.891 1.768 0.9302 0.2651 0.2537 Baa -0.0015 -0.208 -0.074 -0.069 -0.0936 0.6625 0.7432 12 C(13) Bbb -0.0012 -0.166 -0.059 -0.055 -0.3123 0.6892 -0.6538 Bcc 0.0028 0.374 0.133 0.125 0.9454 0.2932 -0.1424 Baa -0.0014 -0.733 -0.261 -0.244 0.2129 0.2365 0.9480 13 H(1) Bbb -0.0013 -0.688 -0.246 -0.230 -0.1086 0.9700 -0.2176 Bcc 0.0027 1.421 0.507 0.474 0.9710 0.0566 -0.2322 Baa -0.0010 -0.554 -0.198 -0.185 -0.0594 0.6243 0.7789 14 H(1) Bbb -0.0009 -0.492 -0.176 -0.164 -0.4408 0.6837 -0.5816 Bcc 0.0020 1.047 0.373 0.349 0.8957 0.3778 -0.2346 Baa -0.0009 -0.495 -0.177 -0.165 -0.1783 0.5362 0.8250 15 H(1) Bbb -0.0009 -0.480 -0.171 -0.160 -0.1715 0.8087 -0.5627 Bcc 0.0018 0.976 0.348 0.325 0.9689 0.2418 0.0523 Baa -0.8661 62.669 22.362 20.904 0.7946 -0.5629 0.2276 16 O(17) Bbb -0.7811 56.523 20.169 18.854 -0.4426 -0.2802 0.8518 Bcc 1.6472 -119.193 -42.531 -39.758 0.4157 0.7776 0.4718 Baa -1.5176 109.813 39.184 36.630 0.9106 -0.3393 -0.2358 17 O(17) Bbb -1.4719 106.509 38.005 35.528 0.0277 -0.5191 0.8542 Bcc 2.9896 -216.323 -77.189 -72.157 0.4123 0.7844 0.4633 Baa -0.0271 1.959 0.699 0.654 -0.3300 0.6170 0.7144 18 O(17) Bbb -0.0244 1.768 0.631 0.590 0.8021 -0.2158 0.5569 Bcc 0.0515 -3.728 -1.330 -1.243 0.4977 0.7568 -0.4237 Baa -0.0062 0.451 0.161 0.150 0.9224 0.3445 0.1744 19 O(17) Bbb 0.0004 -0.026 -0.009 -0.009 -0.3857 0.7998 0.4600 Bcc 0.0059 -0.424 -0.151 -0.142 0.0190 -0.4916 0.8706 Baa -0.0104 -5.540 -1.977 -1.848 0.9498 -0.0658 -0.3059 20 H(1) Bbb -0.0099 -5.302 -1.892 -1.768 0.2781 0.6259 0.7286 Bcc 0.0203 10.841 3.868 3.616 -0.1436 0.7771 -0.6128 --------------------------------------------------------------------------------- 1\1\GINC-NODE227\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.189821 1453,1.7089789692,1.7039644597\C,-0.6058755758,1.959265752,0.819171171 5\H,-1.2925252146,2.1617535768,-0.0015080057\H,-0.0380094693,2.8640252 448,1.0258069971\C,0.3274776516,0.8182694887,0.4834035215\H,1.10239407 76,0.7171887336,1.24037304\C,-0.3724094458,-0.5346934329,0.3028435488\ H,-0.7706157767,-0.8074245259,1.2878396024\C,-1.4863199001,-0.55605440 91,-0.745430056\H,-1.4314999822,-1.5247481547,-1.2419729715\H,-1.28655 20944,0.1925946075,-1.5130922505\C,-2.8825368708,-0.3717006255,-0.1617 2575\H,-2.9951365829,0.5864874731,0.344589697\H,-3.1057661978,-1.15769 47445,0.5607189517\H,-3.6340819085,-0.418964306,-0.9488339854\O,1.0088 883152,1.1956322423,-0.7442146727\O,2.1703849111,0.6220215536,-0.86995 93672\O,0.5333415617,-1.5407204483,-0.1172316013\O,1.5815726954,-1.666 5991351,0.8329913817\H,2.2623039519,-1.1156088595,0.4198722886\\Versio n=EM64L-G09RevD.01\State=2-A\HF=-497.8632752\S2=0.754614\S2-1=0.\S2A=0 .750014\RMSD=7.543e-09\RMSF=3.528e-06\Dipole=-0.9825894,0.8026916,0.57 16515\Quadrupole=1.5071997,-1.7181793,0.2109796,0.6188486,1.7697313,2. 5921621\PG=C01 [X(C5H11O4)]\\@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 3 days 23 hours 34 minutes 14.9 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 23:33:33 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-p72.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.1898211453,1.7089789692,1.7039644597 C,0,-0.6058755758,1.959265752,0.8191711715 H,0,-1.2925252146,2.1617535768,-0.0015080057 H,0,-0.0380094693,2.8640252448,1.0258069971 C,0,0.3274776516,0.8182694887,0.4834035215 H,0,1.1023940776,0.7171887336,1.24037304 C,0,-0.3724094458,-0.5346934329,0.3028435488 H,0,-0.7706157767,-0.8074245259,1.2878396024 C,0,-1.4863199001,-0.5560544091,-0.745430056 H,0,-1.4314999822,-1.5247481547,-1.2419729715 H,0,-1.2865520944,0.1925946075,-1.5130922505 C,0,-2.8825368708,-0.3717006255,-0.16172575 H,0,-2.9951365829,0.5864874731,0.344589697 H,0,-3.1057661978,-1.1576947445,0.5607189517 H,0,-3.6340819085,-0.418964306,-0.9488339854 O,0,1.0088883152,1.1956322423,-0.7442146727 O,0,2.1703849111,0.6220215536,-0.8699593672 O,0,0.5333415617,-1.5407204483,-0.1172316013 O,0,1.5815726954,-1.6665991351,0.8329913817 H,0,2.2623039519,-1.1156088595,0.4198722886 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.088 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5119 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.088 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5339 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4539 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0969 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5297 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4174 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0907 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5245 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0896 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0907 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3015 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4204 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9683 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4716 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.458 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.7517 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5171 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.2357 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3373 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.812 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.2122 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 106.3188 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.9613 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.1271 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.0834 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 106.2151 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 115.1645 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 111.6761 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.3367 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 108.7629 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 104.6148 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 106.7367 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.8368 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.7551 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2711 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.1458 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.7451 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.2665 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.7272 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.485 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.7462 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.6159 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8273 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 112.6717 calculate D2E/DX2 analytically ! ! A32 A(7,18,19) 109.6472 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 100.5424 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -68.3384 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 55.1702 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 176.769 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 171.6156 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -64.8759 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 56.7229 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 51.1242 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 174.6328 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -63.7684 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -66.4129 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 56.0336 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 175.159 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 58.0881 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -179.4654 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -60.34 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 174.086 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -63.4674 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,18) 55.6579 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 154.1143 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 36.0774 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -81.6883 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 142.9919 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 28.1881 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -96.5749 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -96.7985 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 148.3976 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 23.6347 calculate D2E/DX2 analytically ! ! D28 D(18,7,9,10) 20.0191 calculate D2E/DX2 analytically ! ! D29 D(18,7,9,11) -94.7847 calculate D2E/DX2 analytically ! ! D30 D(18,7,9,12) 140.4523 calculate D2E/DX2 analytically ! ! D31 D(5,7,18,19) 58.1767 calculate D2E/DX2 analytically ! ! D32 D(8,7,18,19) -58.7197 calculate D2E/DX2 analytically ! ! D33 D(9,7,18,19) -176.6174 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 61.1965 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -59.2738 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -178.6672 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -179.7352 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 59.7945 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -59.5989 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -63.0781 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 176.4515 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 57.0582 calculate D2E/DX2 analytically ! ! D43 D(7,18,19,20) -96.8413 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.189821 1.708979 1.703964 2 6 0 -0.605876 1.959266 0.819171 3 1 0 -1.292525 2.161754 -0.001508 4 1 0 -0.038009 2.864025 1.025807 5 6 0 0.327478 0.818269 0.483404 6 1 0 1.102394 0.717189 1.240373 7 6 0 -0.372409 -0.534693 0.302844 8 1 0 -0.770616 -0.807425 1.287840 9 6 0 -1.486320 -0.556054 -0.745430 10 1 0 -1.431500 -1.524748 -1.241973 11 1 0 -1.286552 0.192595 -1.513092 12 6 0 -2.882537 -0.371701 -0.161726 13 1 0 -2.995137 0.586487 0.344590 14 1 0 -3.105766 -1.157695 0.560719 15 1 0 -3.634082 -0.418964 -0.948834 16 8 0 1.008888 1.195632 -0.744215 17 8 0 2.170385 0.622022 -0.869959 18 8 0 0.533342 -1.540720 -0.117232 19 8 0 1.581573 -1.666599 0.832991 20 1 0 2.262304 -1.115609 0.419872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089264 0.000000 3 H 1.767538 1.089038 0.000000 4 H 1.766550 1.088007 1.767023 0.000000 5 C 2.141338 1.511873 2.159745 2.147766 0.000000 6 H 2.540239 2.153683 3.060176 2.440382 1.087987 7 C 2.768640 2.557525 2.865322 3.490815 1.533934 8 H 2.584798 2.810937 3.278845 3.752988 2.120332 9 C 3.349302 3.090307 2.824439 4.114830 2.586244 10 H 4.381090 4.131383 3.892090 5.132833 3.400097 11 H 3.557841 3.003981 2.482440 3.891196 2.642453 12 C 3.267310 3.402756 2.995363 4.468948 3.483736 13 H 2.523302 2.796125 2.345236 3.794185 3.333580 14 H 3.632585 4.003960 3.823961 5.079534 3.962017 15 H 4.188066 4.236963 3.611152 5.254423 4.390445 16 O 3.330380 2.373768 2.604133 2.648114 1.453881 17 O 4.370074 3.514115 3.888024 3.673897 2.294866 18 O 4.104460 3.797969 4.129830 4.586367 2.442944 19 O 4.453509 4.234621 4.859333 4.815265 2.805270 20 H 4.641590 4.223831 4.853398 4.636387 2.736325 6 7 8 9 10 6 H 0.000000 7 C 2.149701 0.000000 8 H 2.415546 1.096890 0.000000 9 C 3.502285 1.529748 2.170162 0.000000 10 H 4.196301 2.118570 2.711323 1.089921 0.000000 11 H 3.682911 2.159219 3.018517 1.090728 1.744644 12 C 4.362480 2.557954 2.598327 1.524506 2.145218 13 H 4.196340 2.852628 2.789481 2.184050 3.069113 14 H 4.656794 2.815292 2.470692 2.165780 2.487487 15 H 5.340194 3.495511 3.654182 2.161724 2.481946 16 O 2.043585 2.449151 3.362754 3.048684 3.688323 17 O 2.367100 3.029729 3.917767 3.843808 4.209583 18 O 2.695378 1.417370 2.052377 2.333074 2.264045 19 O 2.465363 2.319550 2.545164 3.624457 3.661175 20 H 2.319000 2.700532 3.169692 3.965250 4.071033 11 12 13 14 15 11 H 0.000000 12 C 2.166054 0.000000 13 H 2.554485 1.089568 0.000000 14 H 3.071403 1.090662 1.761000 0.000000 15 H 2.490640 1.089309 1.758445 1.761701 0.000000 16 O 2.620363 4.235448 4.193896 4.916440 4.919956 17 O 3.542378 5.198182 5.306506 5.749087 5.897602 18 O 2.874860 3.610653 4.145896 3.721482 4.395147 19 O 4.145703 4.753367 5.124569 4.722739 5.651066 20 H 4.247603 5.230778 5.526616 5.370083 6.093114 16 17 18 19 20 16 O 0.000000 17 O 1.301505 0.000000 18 O 2.847258 2.814953 0.000000 19 O 3.317818 2.912821 1.420408 0.000000 20 H 2.875410 2.165981 1.859707 0.968325 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.217256 1.683270 1.710712 2 6 0 -0.632364 1.946519 0.830317 3 1 0 -1.317652 2.145610 0.007670 4 1 0 -0.076906 2.856998 1.045383 5 6 0 0.316840 0.819502 0.491786 6 1 0 1.089410 0.723323 1.251788 7 6 0 -0.365108 -0.540961 0.299327 8 1 0 -0.764464 -0.824961 1.280666 9 6 0 -1.473733 -0.569607 -0.754362 10 1 0 -1.404397 -1.534342 -1.256761 11 1 0 -1.279806 0.186383 -1.516307 12 6 0 -2.874882 -0.406533 -0.176167 13 1 0 -3.001906 0.546910 0.335662 14 1 0 -3.091586 -1.199870 0.540213 15 1 0 -3.622073 -0.458198 -0.967135 16 8 0 0.999197 1.213229 -0.730154 17 8 0 2.168398 0.655064 -0.853987 18 8 0 0.555194 -1.532830 -0.122785 19 8 0 1.600459 -1.651608 0.831610 20 1 0 2.276131 -1.089484 0.425240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9398235 1.3373341 0.9870594 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 514.0298279030 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 = 514.0168706055 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.38D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p72.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863275249 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.74112439D+02 **** Warning!!: The largest beta MO coefficient is 0.75182157D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.92D+01 1.54D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 9.00D+00 3.99D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.45D-01 1.62D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.44D-02 1.38D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.93D-04 2.13D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.72D-06 1.00D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.64D-08 8.24D-06. 46 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.67D-10 9.24D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.56D-12 7.87D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.79D-14 1.02D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.03D-15 3.35D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.21D-14 5.95D-09. 1 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.56D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 479 with 63 vectors. Isotropic polarizability for W= 0.000000 82.67 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 -- -19.38362 -19.33448 -19.31745 -19.30546 -10.36535 Alpha occ. eigenvalues -- -10.35722 -10.30414 -10.29764 -10.28788 -1.31908 Alpha occ. eigenvalues -- -1.23973 -1.03054 -0.99702 -0.89638 -0.86173 Alpha occ. eigenvalues -- -0.79421 -0.73897 -0.69071 -0.64481 -0.63572 Alpha occ. eigenvalues -- -0.61762 -0.57900 -0.56562 -0.56190 -0.53658 Alpha occ. eigenvalues -- -0.51738 -0.50855 -0.50082 -0.49073 -0.47259 Alpha occ. eigenvalues -- -0.45674 -0.43747 -0.42460 -0.39059 -0.38777 Alpha occ. eigenvalues -- -0.37529 -0.35441 Alpha virt. eigenvalues -- 0.02675 0.03376 0.03840 0.04282 0.05257 Alpha virt. eigenvalues -- 0.05568 0.05856 0.06074 0.07102 0.07735 Alpha virt. eigenvalues -- 0.08418 0.10178 0.10446 0.10870 0.11084 Alpha virt. eigenvalues -- 0.11573 0.11659 0.12008 0.12149 0.12883 Alpha virt. eigenvalues -- 0.13174 0.14163 0.14377 0.14589 0.15328 Alpha virt. eigenvalues -- 0.15394 0.16039 0.16577 0.16793 0.17666 Alpha virt. eigenvalues -- 0.18286 0.18643 0.18953 0.20170 0.20960 Alpha virt. eigenvalues -- 0.20975 0.21672 0.21998 0.22664 0.22765 Alpha virt. eigenvalues -- 0.23540 0.24052 0.25052 0.25438 0.25583 Alpha virt. eigenvalues -- 0.26107 0.26290 0.26500 0.27505 0.28132 Alpha virt. eigenvalues -- 0.28284 0.28947 0.29133 0.29716 0.30753 Alpha virt. eigenvalues -- 0.31452 0.31668 0.32366 0.32682 0.32872 Alpha virt. eigenvalues -- 0.33421 0.33628 0.34701 0.35029 0.35532 Alpha virt. eigenvalues -- 0.36088 0.36302 0.36519 0.36696 0.37786 Alpha virt. eigenvalues -- 0.38221 0.39001 0.39264 0.39520 0.40403 Alpha virt. eigenvalues -- 0.40652 0.41080 0.41283 0.42077 0.42316 Alpha virt. eigenvalues -- 0.42764 0.43677 0.44150 0.44899 0.45622 Alpha virt. eigenvalues -- 0.46367 0.46517 0.46880 0.47097 0.48083 Alpha virt. eigenvalues -- 0.48435 0.48733 0.49273 0.50694 0.50786 Alpha virt. eigenvalues -- 0.51671 0.51914 0.52189 0.52824 0.53058 Alpha virt. eigenvalues -- 0.53814 0.54410 0.54967 0.55116 0.55883 Alpha virt. eigenvalues -- 0.56258 0.56734 0.57704 0.58011 0.58506 Alpha virt. eigenvalues -- 0.59141 0.59490 0.60578 0.61002 0.61835 Alpha virt. eigenvalues -- 0.61996 0.62837 0.64264 0.64516 0.64615 Alpha virt. eigenvalues -- 0.65441 0.66192 0.66955 0.67748 0.68535 Alpha virt. eigenvalues -- 0.69647 0.70205 0.70934 0.73394 0.73656 Alpha virt. eigenvalues -- 0.75037 0.75591 0.76021 0.76635 0.77341 Alpha virt. eigenvalues -- 0.77999 0.78538 0.78894 0.79125 0.79883 Alpha virt. eigenvalues -- 0.81199 0.81465 0.82092 0.82775 0.83312 Alpha virt. eigenvalues -- 0.83583 0.84017 0.84999 0.85650 0.86209 Alpha virt. eigenvalues -- 0.86659 0.87062 0.87918 0.88873 0.89437 Alpha virt. eigenvalues -- 0.90056 0.90233 0.90617 0.91109 0.91833 Alpha virt. eigenvalues -- 0.93514 0.93605 0.93894 0.94775 0.95894 Alpha virt. eigenvalues -- 0.96271 0.96979 0.97611 0.98166 0.99197 Alpha virt. eigenvalues -- 0.99353 0.99896 1.00849 1.01530 1.02366 Alpha virt. eigenvalues -- 1.03661 1.03990 1.04348 1.04941 1.05484 Alpha virt. eigenvalues -- 1.06343 1.06904 1.07036 1.07866 1.08174 Alpha virt. eigenvalues -- 1.08712 1.09217 1.09945 1.12041 1.12915 Alpha virt. eigenvalues -- 1.13177 1.13853 1.14238 1.15080 1.15696 Alpha virt. eigenvalues -- 1.17275 1.17346 1.17698 1.18229 1.18819 Alpha virt. eigenvalues -- 1.19092 1.20302 1.21297 1.21980 1.22721 Alpha virt. eigenvalues -- 1.23576 1.24608 1.24852 1.25862 1.26012 Alpha virt. eigenvalues -- 1.27575 1.28102 1.29443 1.29678 1.31466 Alpha virt. eigenvalues -- 1.31835 1.32313 1.33422 1.33783 1.35603 Alpha virt. eigenvalues -- 1.36375 1.37203 1.38087 1.39515 1.39640 Alpha virt. eigenvalues -- 1.39944 1.41172 1.41688 1.42981 1.43951 Alpha virt. eigenvalues -- 1.45236 1.45520 1.46218 1.47152 1.48303 Alpha virt. eigenvalues -- 1.48990 1.49208 1.50160 1.50999 1.51836 Alpha virt. eigenvalues -- 1.52715 1.53917 1.54467 1.54784 1.55659 Alpha virt. eigenvalues -- 1.56361 1.56506 1.57573 1.58151 1.58635 Alpha virt. eigenvalues -- 1.59034 1.60066 1.60884 1.61666 1.62220 Alpha virt. eigenvalues -- 1.63292 1.63874 1.64916 1.65498 1.66025 Alpha virt. eigenvalues -- 1.66819 1.67488 1.67776 1.68814 1.69952 Alpha virt. eigenvalues -- 1.70533 1.70864 1.71867 1.72759 1.73336 Alpha virt. eigenvalues -- 1.74371 1.74534 1.76031 1.76737 1.77009 Alpha virt. eigenvalues -- 1.78157 1.78812 1.79781 1.79942 1.80456 Alpha virt. eigenvalues -- 1.82363 1.82700 1.83119 1.85333 1.86574 Alpha virt. eigenvalues -- 1.87649 1.87907 1.88567 1.89294 1.90879 Alpha virt. eigenvalues -- 1.91237 1.94116 1.94240 1.95329 1.96050 Alpha virt. eigenvalues -- 1.96394 1.97789 1.99471 1.99536 2.00606 Alpha virt. eigenvalues -- 2.00734 2.02015 2.03615 2.05000 2.05807 Alpha virt. eigenvalues -- 2.06503 2.07636 2.09924 2.10847 2.11269 Alpha virt. eigenvalues -- 2.12808 2.13669 2.14035 2.15857 2.16412 Alpha virt. eigenvalues -- 2.16591 2.18336 2.19163 2.20266 2.20536 Alpha virt. eigenvalues -- 2.21299 2.21900 2.23525 2.24610 2.25492 Alpha virt. eigenvalues -- 2.26855 2.27519 2.28875 2.29823 2.31488 Alpha virt. eigenvalues -- 2.33065 2.33436 2.33877 2.35887 2.36110 Alpha virt. eigenvalues -- 2.37669 2.38948 2.40960 2.41933 2.43132 Alpha virt. eigenvalues -- 2.43239 2.45381 2.46719 2.48488 2.50925 Alpha virt. eigenvalues -- 2.52245 2.55018 2.55329 2.56152 2.58559 Alpha virt. eigenvalues -- 2.60407 2.61517 2.62610 2.63382 2.65816 Alpha virt. eigenvalues -- 2.68473 2.70147 2.73390 2.73537 2.74786 Alpha virt. eigenvalues -- 2.76272 2.78715 2.82187 2.83088 2.83415 Alpha virt. eigenvalues -- 2.85266 2.86709 2.88256 2.91034 2.91621 Alpha virt. eigenvalues -- 2.95109 2.96261 2.99052 3.00543 3.01776 Alpha virt. eigenvalues -- 3.03086 3.05014 3.06908 3.09854 3.11906 Alpha virt. eigenvalues -- 3.13157 3.14904 3.16040 3.19922 3.20820 Alpha virt. eigenvalues -- 3.23523 3.24719 3.25362 3.27882 3.28657 Alpha virt. eigenvalues -- 3.30125 3.32109 3.32506 3.33343 3.34439 Alpha virt. eigenvalues -- 3.35658 3.38294 3.39776 3.41350 3.43969 Alpha virt. eigenvalues -- 3.44898 3.45758 3.46900 3.47858 3.49206 Alpha virt. eigenvalues -- 3.50796 3.51918 3.52691 3.53684 3.55456 Alpha virt. eigenvalues -- 3.57532 3.58366 3.59026 3.60635 3.61720 Alpha virt. eigenvalues -- 3.62940 3.63343 3.64812 3.66812 3.68207 Alpha virt. eigenvalues -- 3.71040 3.71443 3.72869 3.73625 3.74379 Alpha virt. eigenvalues -- 3.75521 3.77283 3.78259 3.78633 3.79577 Alpha virt. eigenvalues -- 3.80545 3.84630 3.85027 3.86212 3.88125 Alpha virt. eigenvalues -- 3.88707 3.90445 3.92134 3.93039 3.94833 Alpha virt. eigenvalues -- 3.95908 3.96181 3.98618 3.99878 4.00586 Alpha virt. eigenvalues -- 4.03667 4.03806 4.04736 4.05525 4.06697 Alpha virt. eigenvalues -- 4.08662 4.09595 4.10177 4.12201 4.13507 Alpha virt. eigenvalues -- 4.14111 4.15933 4.17460 4.18624 4.20299 Alpha virt. eigenvalues -- 4.21358 4.21933 4.24352 4.26498 4.27516 Alpha virt. eigenvalues -- 4.30674 4.31651 4.33286 4.33758 4.35046 Alpha virt. eigenvalues -- 4.36210 4.38522 4.39514 4.40353 4.41990 Alpha virt. eigenvalues -- 4.46769 4.46899 4.48339 4.48760 4.50572 Alpha virt. eigenvalues -- 4.53145 4.53545 4.55544 4.57578 4.59755 Alpha virt. eigenvalues -- 4.61247 4.62064 4.64301 4.65383 4.66126 Alpha virt. eigenvalues -- 4.67110 4.69141 4.69743 4.70622 4.71988 Alpha virt. eigenvalues -- 4.74135 4.75824 4.78056 4.80472 4.81870 Alpha virt. eigenvalues -- 4.83751 4.85252 4.85774 4.87335 4.89755 Alpha virt. eigenvalues -- 4.92639 4.93561 4.94809 4.95509 4.96710 Alpha virt. eigenvalues -- 4.97963 5.00075 5.01795 5.03823 5.05194 Alpha virt. eigenvalues -- 5.07845 5.08446 5.09106 5.10985 5.11866 Alpha virt. eigenvalues -- 5.13634 5.14945 5.17055 5.21528 5.22088 Alpha virt. eigenvalues -- 5.23502 5.24047 5.25587 5.25977 5.26659 Alpha virt. eigenvalues -- 5.28017 5.31600 5.32133 5.33410 5.35556 Alpha virt. eigenvalues -- 5.38841 5.40038 5.41103 5.43123 5.46462 Alpha virt. eigenvalues -- 5.52017 5.52329 5.56050 5.59070 5.60017 Alpha virt. eigenvalues -- 5.61977 5.65612 5.66479 5.69304 5.71789 Alpha virt. eigenvalues -- 5.78005 5.80271 5.82577 5.85655 5.89819 Alpha virt. eigenvalues -- 5.91505 5.92604 5.94346 5.97334 5.98905 Alpha virt. eigenvalues -- 6.01429 6.03049 6.05544 6.09745 6.10881 Alpha virt. eigenvalues -- 6.16720 6.23324 6.26566 6.28318 6.30358 Alpha virt. eigenvalues -- 6.33244 6.37700 6.39678 6.44206 6.47930 Alpha virt. eigenvalues -- 6.48408 6.50997 6.52035 6.54295 6.55553 Alpha virt. eigenvalues -- 6.57047 6.59405 6.62505 6.64372 6.65192 Alpha virt. eigenvalues -- 6.68268 6.70497 6.71965 6.72884 6.79699 Alpha virt. eigenvalues -- 6.80803 6.82525 6.87312 6.93307 6.95351 Alpha virt. eigenvalues -- 6.96490 6.98009 7.02142 7.02947 7.04856 Alpha virt. eigenvalues -- 7.06128 7.10402 7.14143 7.16161 7.19031 Alpha virt. eigenvalues -- 7.24194 7.26119 7.30079 7.35687 7.40817 Alpha virt. eigenvalues -- 7.43666 7.45402 7.50626 7.66110 7.77720 Alpha virt. eigenvalues -- 7.83508 7.84920 7.95589 8.26771 8.37149 Alpha virt. eigenvalues -- 8.41428 13.68753 15.23144 15.44089 15.70697 Alpha virt. eigenvalues -- 17.25854 17.72326 18.00848 18.67667 19.10944 Beta occ. eigenvalues -- -19.37462 -19.31780 -19.31723 -19.30549 -10.36567 Beta occ. eigenvalues -- -10.35692 -10.30408 -10.29764 -10.28788 -1.29104 Beta occ. eigenvalues -- -1.23911 -1.02699 -0.97330 -0.89095 -0.85147 Beta occ. eigenvalues -- -0.79299 -0.73703 -0.68455 -0.64128 -0.62041 Beta occ. eigenvalues -- -0.60159 -0.57113 -0.56023 -0.53594 -0.53206 Beta occ. eigenvalues -- -0.50710 -0.50622 -0.49473 -0.47688 -0.46939 Beta occ. eigenvalues -- -0.45434 -0.43701 -0.41964 -0.38666 -0.36652 Beta occ. eigenvalues -- -0.35830 Beta virt. eigenvalues -- -0.04276 0.02685 0.03405 0.03841 0.04330 Beta virt. eigenvalues -- 0.05288 0.05575 0.05863 0.06105 0.07101 Beta virt. eigenvalues -- 0.07780 0.08416 0.10212 0.10478 0.10922 Beta virt. eigenvalues -- 0.11131 0.11626 0.11696 0.12020 0.12162 Beta virt. eigenvalues -- 0.13046 0.13245 0.14195 0.14492 0.14652 Beta virt. eigenvalues -- 0.15420 0.15521 0.16112 0.16706 0.16804 Beta virt. eigenvalues -- 0.17761 0.18362 0.18656 0.19157 0.20241 Beta virt. eigenvalues -- 0.20999 0.21209 0.21745 0.22053 0.22790 Beta virt. eigenvalues -- 0.22850 0.23876 0.24133 0.25205 0.25597 Beta virt. eigenvalues -- 0.25733 0.26200 0.26479 0.26595 0.27576 Beta virt. eigenvalues -- 0.28165 0.28411 0.28999 0.29262 0.29906 Beta virt. eigenvalues -- 0.30814 0.31508 0.31723 0.32426 0.32729 Beta virt. eigenvalues -- 0.32887 0.33470 0.33674 0.34734 0.35077 Beta virt. eigenvalues -- 0.35556 0.36118 0.36334 0.36550 0.36715 Beta virt. eigenvalues -- 0.37843 0.38256 0.39046 0.39317 0.39595 Beta virt. eigenvalues -- 0.40445 0.40697 0.41093 0.41305 0.42108 Beta virt. eigenvalues -- 0.42341 0.42802 0.43726 0.44197 0.44969 Beta virt. eigenvalues -- 0.45644 0.46379 0.46551 0.46912 0.47130 Beta virt. eigenvalues -- 0.48094 0.48449 0.48795 0.49321 0.50718 Beta virt. eigenvalues -- 0.50801 0.51698 0.51962 0.52236 0.52909 Beta virt. eigenvalues -- 0.53066 0.53860 0.54520 0.54980 0.55139 Beta virt. eigenvalues -- 0.55909 0.56295 0.56824 0.57749 0.58059 Beta virt. eigenvalues -- 0.58547 0.59193 0.59527 0.60613 0.61019 Beta virt. eigenvalues -- 0.61839 0.62115 0.62907 0.64301 0.64586 Beta virt. eigenvalues -- 0.64743 0.65470 0.66252 0.67000 0.67865 Beta virt. eigenvalues -- 0.68609 0.69735 0.70242 0.70976 0.73483 Beta virt. eigenvalues -- 0.73668 0.75221 0.75671 0.76058 0.76718 Beta virt. eigenvalues -- 0.77401 0.78250 0.78618 0.79112 0.79179 Beta virt. eigenvalues -- 0.79997 0.81269 0.81696 0.82166 0.82797 Beta virt. eigenvalues -- 0.83376 0.83622 0.84092 0.85061 0.85676 Beta virt. eigenvalues -- 0.86248 0.86752 0.87173 0.87957 0.88905 Beta virt. eigenvalues -- 0.89469 0.90105 0.90274 0.90628 0.91226 Beta virt. eigenvalues -- 0.91883 0.93638 0.93738 0.94000 0.94808 Beta virt. eigenvalues -- 0.95941 0.96341 0.97074 0.97773 0.98164 Beta virt. eigenvalues -- 0.99393 0.99470 0.99915 1.00915 1.01557 Beta virt. eigenvalues -- 1.02405 1.03703 1.04144 1.04447 1.04975 Beta virt. eigenvalues -- 1.05557 1.06470 1.06912 1.07098 1.08045 Beta virt. eigenvalues -- 1.08220 1.08731 1.09252 1.09988 1.12079 Beta virt. eigenvalues -- 1.12962 1.13235 1.13888 1.14295 1.15147 Beta virt. eigenvalues -- 1.15726 1.17301 1.17394 1.17914 1.18247 Beta virt. eigenvalues -- 1.18991 1.19126 1.20374 1.21310 1.22079 Beta virt. eigenvalues -- 1.22778 1.23654 1.24687 1.24883 1.25951 Beta virt. eigenvalues -- 1.26070 1.27594 1.28128 1.29487 1.29741 Beta virt. eigenvalues -- 1.31554 1.31862 1.32385 1.33593 1.33886 Beta virt. eigenvalues -- 1.35856 1.36413 1.37305 1.38199 1.39597 Beta virt. eigenvalues -- 1.39669 1.40136 1.41277 1.41754 1.42994 Beta virt. eigenvalues -- 1.44016 1.45256 1.45633 1.46247 1.47230 Beta virt. eigenvalues -- 1.48348 1.49117 1.49292 1.50264 1.51093 Beta virt. eigenvalues -- 1.51869 1.52730 1.53940 1.54543 1.54852 Beta virt. eigenvalues -- 1.55685 1.56451 1.56555 1.57661 1.58210 Beta virt. eigenvalues -- 1.58717 1.59051 1.60161 1.60975 1.61707 Beta virt. eigenvalues -- 1.62285 1.63344 1.63929 1.65001 1.65557 Beta virt. eigenvalues -- 1.66172 1.66898 1.67556 1.67829 1.68844 Beta virt. eigenvalues -- 1.70018 1.70587 1.70922 1.71981 1.72880 Beta virt. eigenvalues -- 1.73463 1.74407 1.74628 1.76105 1.76818 Beta virt. eigenvalues -- 1.77127 1.78340 1.78980 1.79804 1.80055 Beta virt. eigenvalues -- 1.80580 1.82496 1.82794 1.83223 1.85414 Beta virt. eigenvalues -- 1.86646 1.87694 1.87974 1.88687 1.89320 Beta virt. eigenvalues -- 1.90927 1.91307 1.94274 1.94402 1.95504 Beta virt. eigenvalues -- 1.96119 1.96546 1.97844 1.99622 1.99672 Beta virt. eigenvalues -- 2.00770 2.00905 2.02231 2.03733 2.05104 Beta virt. eigenvalues -- 2.06193 2.06619 2.07853 2.10365 2.11219 Beta virt. eigenvalues -- 2.11772 2.13059 2.13870 2.14662 2.15926 Beta virt. eigenvalues -- 2.16667 2.16977 2.18442 2.19506 2.20691 Beta virt. eigenvalues -- 2.20933 2.21382 2.22119 2.23757 2.25160 Beta virt. eigenvalues -- 2.25722 2.27254 2.27811 2.29056 2.30030 Beta virt. eigenvalues -- 2.31932 2.33280 2.33650 2.34015 2.36010 Beta virt. eigenvalues -- 2.36346 2.37903 2.39331 2.41242 2.42292 Beta virt. eigenvalues -- 2.43303 2.43356 2.45736 2.47044 2.48795 Beta virt. eigenvalues -- 2.51133 2.52563 2.55193 2.55762 2.56368 Beta virt. eigenvalues -- 2.58804 2.60676 2.61669 2.62920 2.63695 Beta virt. eigenvalues -- 2.66132 2.68669 2.70392 2.73626 2.73817 Beta virt. eigenvalues -- 2.74886 2.76460 2.78799 2.82513 2.83265 Beta virt. eigenvalues -- 2.83743 2.85527 2.87054 2.88453 2.91199 Beta virt. eigenvalues -- 2.91831 2.95374 2.96480 2.99321 3.00693 Beta virt. eigenvalues -- 3.02008 3.03597 3.05105 3.07066 3.09923 Beta virt. eigenvalues -- 3.12192 3.13365 3.15006 3.16195 3.19983 Beta virt. eigenvalues -- 3.20946 3.23789 3.25232 3.25703 3.28098 Beta virt. eigenvalues -- 3.28767 3.30202 3.32358 3.32920 3.33573 Beta virt. eigenvalues -- 3.34847 3.36028 3.38436 3.39916 3.41566 Beta virt. eigenvalues -- 3.44036 3.44926 3.45832 3.47048 3.47903 Beta virt. eigenvalues -- 3.49299 3.50882 3.51975 3.52732 3.53916 Beta virt. eigenvalues -- 3.55484 3.57613 3.58412 3.59054 3.60719 Beta virt. eigenvalues -- 3.61800 3.63021 3.63442 3.64900 3.66863 Beta virt. eigenvalues -- 3.68398 3.71083 3.71466 3.72903 3.73644 Beta virt. eigenvalues -- 3.74459 3.75563 3.77318 3.78334 3.78687 Beta virt. eigenvalues -- 3.79617 3.80608 3.84675 3.85057 3.86244 Beta virt. eigenvalues -- 3.88202 3.88778 3.90511 3.92184 3.93109 Beta virt. eigenvalues -- 3.94946 3.95954 3.96229 3.98758 3.99928 Beta virt. eigenvalues -- 4.00619 4.03729 4.03880 4.05007 4.05600 Beta virt. eigenvalues -- 4.06863 4.08755 4.09635 4.10299 4.12270 Beta virt. eigenvalues -- 4.13579 4.14229 4.16116 4.17571 4.18693 Beta virt. eigenvalues -- 4.20435 4.21443 4.21990 4.24404 4.26961 Beta virt. eigenvalues -- 4.27664 4.30713 4.31735 4.33514 4.34130 Beta virt. eigenvalues -- 4.35090 4.36371 4.38787 4.39654 4.40455 Beta virt. eigenvalues -- 4.42550 4.46820 4.47032 4.48429 4.50154 Beta virt. eigenvalues -- 4.50714 4.53341 4.53644 4.56220 4.57662 Beta virt. eigenvalues -- 4.59803 4.61300 4.62608 4.64333 4.65508 Beta virt. eigenvalues -- 4.66442 4.67421 4.69347 4.69987 4.71440 Beta virt. eigenvalues -- 4.72085 4.74290 4.76286 4.78132 4.80861 Beta virt. eigenvalues -- 4.82104 4.83907 4.85314 4.86064 4.87505 Beta virt. eigenvalues -- 4.89953 4.92769 4.93658 4.94986 4.95660 Beta virt. eigenvalues -- 4.96774 4.98175 5.00160 5.01891 5.03905 Beta virt. eigenvalues -- 5.05274 5.08007 5.08616 5.09302 5.11018 Beta virt. eigenvalues -- 5.11973 5.13684 5.15015 5.17174 5.21633 Beta virt. eigenvalues -- 5.22213 5.23575 5.24136 5.25775 5.26050 Beta virt. eigenvalues -- 5.26774 5.28083 5.31626 5.32209 5.33436 Beta virt. eigenvalues -- 5.35579 5.38868 5.40071 5.41125 5.43186 Beta virt. eigenvalues -- 5.46495 5.52093 5.52391 5.56084 5.59122 Beta virt. eigenvalues -- 5.60056 5.62073 5.65716 5.66767 5.69438 Beta virt. eigenvalues -- 5.71894 5.78041 5.80470 5.83143 5.86246 Beta virt. eigenvalues -- 5.90176 5.91808 5.93182 5.95038 5.97963 Beta virt. eigenvalues -- 5.99102 6.01943 6.03498 6.05748 6.10061 Beta virt. eigenvalues -- 6.11108 6.16908 6.25078 6.28318 6.30560 Beta virt. eigenvalues -- 6.30678 6.33517 6.39397 6.42501 6.46458 Beta virt. eigenvalues -- 6.48441 6.48774 6.51749 6.52719 6.55107 Beta virt. eigenvalues -- 6.55927 6.57540 6.59465 6.62893 6.65758 Beta virt. eigenvalues -- 6.66488 6.69189 6.70940 6.72927 6.74008 Beta virt. eigenvalues -- 6.80661 6.83003 6.85466 6.91260 6.94177 Beta virt. eigenvalues -- 6.95908 6.97457 6.98872 7.02505 7.05247 Beta virt. eigenvalues -- 7.06299 7.07969 7.10639 7.14913 7.18429 Beta virt. eigenvalues -- 7.20518 7.25401 7.27128 7.32254 7.36326 Beta virt. eigenvalues -- 7.42147 7.44344 7.46264 7.52584 7.66159 Beta virt. eigenvalues -- 7.77804 7.84146 7.85280 7.96809 8.26794 Beta virt. eigenvalues -- 8.37996 8.41598 13.71561 15.23304 15.45345 Beta virt. eigenvalues -- 15.70743 17.25857 17.72321 18.00875 18.67670 Beta virt. eigenvalues -- 19.10964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.379540 0.321500 0.011209 -0.052154 0.022192 0.028371 2 C 0.321500 6.555017 0.232028 0.667329 -0.461663 -0.310857 3 H 0.011209 0.232028 0.513284 -0.123698 0.113615 0.022383 4 H -0.052154 0.667329 -0.123698 0.723161 -0.251716 -0.127774 5 C 0.022192 -0.461663 0.113615 -0.251716 6.038058 0.403210 6 H 0.028371 -0.310857 0.022383 -0.127774 0.403210 0.921049 7 C 0.004130 0.102807 -0.088589 0.041353 -0.268873 -0.144683 8 H -0.017705 0.021592 -0.010098 0.013928 -0.048656 -0.085307 9 C -0.000085 -0.055484 0.019920 -0.007879 0.066830 0.015384 10 H -0.001565 -0.009728 0.000578 0.000919 -0.039719 -0.002173 11 H 0.001801 0.004339 -0.018726 0.001045 -0.037158 -0.001937 12 C -0.001557 0.000789 -0.023494 0.007396 -0.045237 -0.005546 13 H -0.007789 0.008116 -0.005356 0.005603 0.002748 -0.001857 14 H 0.000505 0.002563 -0.001944 0.000157 -0.000002 0.000338 15 H -0.000118 0.000972 -0.000567 0.000425 0.000282 -0.000166 16 O -0.003193 0.045984 0.019700 0.014925 -0.115132 -0.125504 17 O 0.000348 0.003382 -0.005695 -0.005236 -0.088162 -0.025486 18 O 0.000384 -0.005465 0.007545 -0.004112 0.054971 0.038026 19 O -0.000457 0.002865 -0.002047 0.002439 0.041566 -0.061272 20 H -0.000929 -0.001364 -0.001212 0.001320 0.013185 -0.015998 7 8 9 10 11 12 1 H 0.004130 -0.017705 -0.000085 -0.001565 0.001801 -0.001557 2 C 0.102807 0.021592 -0.055484 -0.009728 0.004339 0.000789 3 H -0.088589 -0.010098 0.019920 0.000578 -0.018726 -0.023494 4 H 0.041353 0.013928 -0.007879 0.000919 0.001045 0.007396 5 C -0.268873 -0.048656 0.066830 -0.039719 -0.037158 -0.045237 6 H -0.144683 -0.085307 0.015384 -0.002173 -0.001937 -0.005546 7 C 6.339885 0.273782 -0.402570 -0.133138 0.024887 0.064415 8 H 0.273782 0.546181 -0.016028 0.008452 -0.001520 -0.000086 9 C -0.402570 -0.016028 5.935794 0.481213 0.404311 -0.110545 10 H -0.133138 0.008452 0.481213 0.627174 -0.060758 -0.112993 11 H 0.024887 -0.001520 0.404311 -0.060758 0.496570 -0.003193 12 C 0.064415 -0.000086 -0.110545 -0.112993 -0.003193 5.953383 13 H -0.027185 -0.000762 0.030398 0.017407 -0.011540 0.300527 14 H 0.000629 -0.012036 0.010551 -0.024234 0.008243 0.426219 15 H 0.015535 -0.000327 -0.054739 -0.025069 0.003756 0.480699 16 O 0.101754 0.009767 0.022345 0.019179 -0.012307 -0.002643 17 O 0.042429 0.004690 -0.011091 -0.001145 0.002380 0.001336 18 O -0.404917 -0.019862 0.100208 0.052359 -0.008275 0.020387 19 O -0.057546 -0.007008 -0.026562 -0.018289 0.003053 0.003151 20 H 0.018864 0.011355 0.000467 -0.001293 0.000073 0.001130 13 14 15 16 17 18 1 H -0.007789 0.000505 -0.000118 -0.003193 0.000348 0.000384 2 C 0.008116 0.002563 0.000972 0.045984 0.003382 -0.005465 3 H -0.005356 -0.001944 -0.000567 0.019700 -0.005695 0.007545 4 H 0.005603 0.000157 0.000425 0.014925 -0.005236 -0.004112 5 C 0.002748 -0.000002 0.000282 -0.115132 -0.088162 0.054971 6 H -0.001857 0.000338 -0.000166 -0.125504 -0.025486 0.038026 7 C -0.027185 0.000629 0.015535 0.101754 0.042429 -0.404917 8 H -0.000762 -0.012036 -0.000327 0.009767 0.004690 -0.019862 9 C 0.030398 0.010551 -0.054739 0.022345 -0.011091 0.100208 10 H 0.017407 -0.024234 -0.025069 0.019179 -0.001145 0.052359 11 H -0.011540 0.008243 0.003756 -0.012307 0.002380 -0.008275 12 C 0.300527 0.426219 0.480699 -0.002643 0.001336 0.020387 13 H 0.397764 -0.014118 -0.023164 0.001071 0.000219 -0.000288 14 H -0.014118 0.384208 0.018514 -0.000225 0.000118 -0.000850 15 H -0.023164 0.018514 0.383787 -0.000890 0.000001 -0.000326 16 O 0.001071 -0.000225 -0.000890 8.621239 -0.302566 -0.003672 17 O 0.000219 0.000118 0.000001 -0.302566 8.779453 -0.020301 18 O -0.000288 -0.000850 -0.000326 -0.003672 -0.020301 8.882797 19 O 0.000350 0.000692 0.000045 0.003408 -0.002746 -0.211254 20 H 0.000340 -0.000066 0.000053 -0.008082 0.006837 0.011893 19 20 1 H -0.000457 -0.000929 2 C 0.002865 -0.001364 3 H -0.002047 -0.001212 4 H 0.002439 0.001320 5 C 0.041566 0.013185 6 H -0.061272 -0.015998 7 C -0.057546 0.018864 8 H -0.007008 0.011355 9 C -0.026562 0.000467 10 H -0.018289 -0.001293 11 H 0.003053 0.000073 12 C 0.003151 0.001130 13 H 0.000350 0.000340 14 H 0.000692 -0.000066 15 H 0.000045 0.000053 16 O 0.003408 -0.008082 17 O -0.002746 0.006837 18 O -0.211254 0.011893 19 O 8.590610 0.169708 20 H 0.169708 0.541322 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.009959 -0.025555 0.012838 -0.026545 0.025227 0.014824 2 C -0.025555 0.120506 -0.043306 0.081831 -0.094268 -0.095054 3 H 0.012838 -0.043306 0.013069 -0.031460 0.042594 0.015089 4 H -0.026545 0.081831 -0.031460 0.113178 -0.111386 -0.062007 5 C 0.025227 -0.094268 0.042594 -0.111386 0.100817 0.028135 6 H 0.014824 -0.095054 0.015089 -0.062007 0.028135 0.200265 7 C -0.004144 0.025420 -0.002864 0.007625 0.017558 -0.040260 8 H -0.003637 0.011881 -0.003943 0.006022 -0.006084 -0.022392 9 C -0.000229 -0.003279 0.002209 0.000149 -0.002505 0.006616 10 H 0.000134 0.001131 0.000412 0.000044 0.001959 0.001910 11 H -0.000109 -0.000586 0.000385 -0.000171 -0.001788 0.000112 12 C 0.000612 0.000013 0.001517 -0.000619 -0.002274 0.000751 13 H -0.001394 0.002308 -0.001687 0.001513 -0.000785 -0.000852 14 H 0.000176 -0.000038 0.000086 -0.000098 -0.000787 0.000176 15 H 0.000095 0.000002 0.000106 -0.000061 0.000395 0.000060 16 O -0.002412 0.029946 -0.006710 0.034713 -0.024325 -0.042852 17 O 0.000182 -0.008374 0.000050 -0.005416 -0.005290 0.018247 18 O -0.000155 -0.000303 -0.000321 0.000328 -0.003138 -0.000278 19 O 0.000047 -0.000221 0.000121 -0.000213 0.001498 0.000765 20 H -0.000151 0.001188 0.000001 0.000338 -0.000112 -0.006985 7 8 9 10 11 12 1 H -0.004144 -0.003637 -0.000229 0.000134 -0.000109 0.000612 2 C 0.025420 0.011881 -0.003279 0.001131 -0.000586 0.000013 3 H -0.002864 -0.003943 0.002209 0.000412 0.000385 0.001517 4 H 0.007625 0.006022 0.000149 0.000044 -0.000171 -0.000619 5 C 0.017558 -0.006084 -0.002505 0.001959 -0.001788 -0.002274 6 H -0.040260 -0.022392 0.006616 0.001910 0.000112 0.000751 7 C 0.015249 0.017061 -0.010665 -0.010551 0.005539 -0.000678 8 H 0.017061 0.014331 -0.006465 -0.004388 0.000124 -0.000941 9 C -0.010665 -0.006465 0.008919 0.003529 -0.002567 0.000392 10 H -0.010551 -0.004388 0.003529 0.004560 0.001516 0.001280 11 H 0.005539 0.000124 -0.002567 0.001516 -0.004758 -0.000671 12 C -0.000678 -0.000941 0.000392 0.001280 -0.000671 0.000683 13 H -0.000979 0.001986 -0.000060 -0.000017 0.000708 -0.001287 14 H 0.000714 -0.000978 0.000393 0.000683 -0.000248 0.000201 15 H -0.000151 -0.000269 -0.000565 -0.000512 0.000011 0.000799 16 O -0.024325 -0.004571 0.010269 0.002422 0.004203 0.000882 17 O 0.009772 0.003165 -0.004052 -0.002496 -0.000474 -0.000331 18 O -0.000770 0.000870 0.000737 -0.000565 -0.000288 -0.000180 19 O -0.001304 -0.000644 0.000183 0.000113 -0.000002 0.000033 20 H 0.003459 0.001395 -0.000392 -0.000285 -0.000081 -0.000035 13 14 15 16 17 18 1 H -0.001394 0.000176 0.000095 -0.002412 0.000182 -0.000155 2 C 0.002308 -0.000038 0.000002 0.029946 -0.008374 -0.000303 3 H -0.001687 0.000086 0.000106 -0.006710 0.000050 -0.000321 4 H 0.001513 -0.000098 -0.000061 0.034713 -0.005416 0.000328 5 C -0.000785 -0.000787 0.000395 -0.024325 -0.005290 -0.003138 6 H -0.000852 0.000176 0.000060 -0.042852 0.018247 -0.000278 7 C -0.000979 0.000714 -0.000151 -0.024325 0.009772 -0.000770 8 H 0.001986 -0.000978 -0.000269 -0.004571 0.003165 0.000870 9 C -0.000060 0.000393 -0.000565 0.010269 -0.004052 0.000737 10 H -0.000017 0.000683 -0.000512 0.002422 -0.002496 -0.000565 11 H 0.000708 -0.000248 0.000011 0.004203 -0.000474 -0.000288 12 C -0.001287 0.000201 0.000799 0.000882 -0.000331 -0.000180 13 H 0.002521 -0.000006 -0.001568 -0.000347 0.000089 0.000080 14 H -0.000006 -0.000456 0.000295 0.000168 -0.000049 -0.000126 15 H -0.001568 0.000295 0.001246 0.000028 -0.000009 0.000011 16 O -0.000347 0.000168 0.000028 0.477575 -0.160609 0.003552 17 O 0.000089 -0.000049 -0.000009 -0.160609 0.851038 -0.001890 18 O 0.000080 -0.000126 0.000011 0.003552 -0.001890 0.010444 19 O 0.000004 0.000015 -0.000003 -0.000157 -0.000281 -0.000022 20 H 0.000010 -0.000010 0.000000 -0.001527 0.001485 -0.000380 19 20 1 H 0.000047 -0.000151 2 C -0.000221 0.001188 3 H 0.000121 0.000001 4 H -0.000213 0.000338 5 C 0.001498 -0.000112 6 H 0.000765 -0.006985 7 C -0.001304 0.003459 8 H -0.000644 0.001395 9 C 0.000183 -0.000392 10 H 0.000113 -0.000285 11 H -0.000002 -0.000081 12 C 0.000033 -0.000035 13 H 0.000004 0.000010 14 H 0.000015 -0.000010 15 H -0.000003 0.000000 16 O -0.000157 -0.001527 17 O -0.000281 0.001485 18 O -0.000022 -0.000380 19 O -0.000949 -0.000486 20 H -0.000486 0.002128 Mulliken charges and spin densities: 1 2 1 H 0.315571 -0.000236 2 C -1.124722 0.003242 3 H 0.341164 -0.001812 4 H 0.092569 0.007765 5 C 0.599662 -0.034562 6 H 0.479801 0.016270 7 C 0.497029 0.005707 8 H 0.329648 0.002521 9 C -0.402438 0.002615 10 H 0.222824 0.000879 11 H 0.204956 0.000855 12 C -0.954139 0.000149 13 H 0.327516 0.000237 14 H 0.200738 0.000112 15 H 0.201300 -0.000090 16 O -0.285157 0.295925 17 O -0.378763 0.694756 18 O -0.489249 0.007607 19 O -0.430705 -0.001503 20 H 0.252395 -0.000439 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.375418 0.008959 5 C 1.079462 -0.018291 7 C 0.826677 0.008228 9 C 0.025342 0.004350 12 C -0.224585 0.000408 16 O -0.285157 0.295925 17 O -0.378763 0.694756 18 O -0.489249 0.007607 19 O -0.178310 -0.001942 APT charges: 1 1 H 0.017516 2 C 0.010016 3 H 0.014202 4 H 0.003568 5 C 0.312838 6 H -0.010292 7 C 0.387425 8 H -0.047895 9 C 0.046435 10 H 0.006125 11 H -0.010959 12 C 0.066560 13 H -0.012391 14 H -0.014038 15 H -0.017808 16 O -0.288298 17 O -0.113254 18 O -0.314055 19 O -0.322937 20 H 0.287240 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.045302 5 C 0.302546 7 C 0.339531 9 C 0.041601 12 C 0.022323 16 O -0.288298 17 O -0.113254 18 O -0.314055 19 O -0.035696 Electronic spatial extent (au): = 1296.3803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5298 Y= 1.9994 Z= 1.4540 Tot= 3.5371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8121 YY= -58.1300 ZZ= -55.4451 XY= 0.8552 XZ= 2.3498 YZ= 3.5035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9836 YY= -2.3343 ZZ= 0.3506 XY= 0.8552 XZ= 2.3498 YZ= 3.5035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.5056 YYY= 9.8260 ZZZ= -1.8316 XYY= -1.4279 XXY= -6.0305 XXZ= 2.3929 XZZ= 0.6414 YZZ= -0.1245 YYZ= -0.3350 XYZ= 4.4656 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -856.1525 YYYY= -546.9124 ZZZZ= -222.9404 XXXY= -16.0525 XXXZ= 17.0603 YYYX= 12.9426 YYYZ= 3.6550 ZZZX= -2.4031 ZZZY= -3.7292 XXYY= -238.4028 XXZZ= -184.1125 YYZZ= -128.6834 XXYZ= 5.1650 YYXZ= -3.7029 ZZXY= 1.0578 N-N= 5.140168706055D+02 E-N=-2.194699501990D+03 KE= 4.950173906157D+02 Exact polarizability: 97.056 -3.233 78.102 -0.914 1.120 72.864 Approx polarizability: 96.855 -4.431 82.524 -0.216 -0.534 84.105 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00008 -0.35172 -0.12550 -0.11732 2 C(13) 0.00184 2.07063 0.73885 0.69069 3 H(1) -0.00014 -0.64478 -0.23007 -0.21507 4 H(1) -0.00013 -0.59677 -0.21294 -0.19906 5 C(13) -0.01028 -11.55606 -4.12349 -3.85469 6 H(1) 0.00215 9.58966 3.42183 3.19877 7 C(13) 0.00914 10.27353 3.66585 3.42688 8 H(1) 0.00139 6.22714 2.22200 2.07715 9 C(13) 0.00006 0.06835 0.02439 0.02280 10 H(1) -0.00001 -0.03496 -0.01247 -0.01166 11 H(1) -0.00003 -0.13573 -0.04843 -0.04528 12 C(13) -0.00006 -0.07165 -0.02557 -0.02390 13 H(1) 0.00000 -0.00616 -0.00220 -0.00205 14 H(1) 0.00007 0.30217 0.10782 0.10079 15 H(1) 0.00000 0.00270 0.00096 0.00090 16 O(17) 0.04138 -25.08591 -8.95127 -8.36776 17 O(17) 0.04128 -25.02645 -8.93006 -8.34793 18 O(17) 0.00077 -0.46471 -0.16582 -0.15501 19 O(17) 0.00023 -0.14071 -0.05021 -0.04693 20 H(1) 0.00023 1.03644 0.36983 0.34572 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001229 -0.002151 0.000923 2 Atom 0.006301 -0.004624 -0.001677 3 Atom 0.005859 -0.002450 -0.003409 4 Atom -0.000997 0.000650 0.000347 5 Atom 0.000063 -0.003952 0.003888 6 Atom -0.006915 -0.009275 0.016190 7 Atom -0.001865 0.016598 -0.014733 8 Atom 0.000053 -0.001678 0.001625 9 Atom 0.004390 -0.000895 -0.003495 10 Atom 0.001833 0.000301 -0.002134 11 Atom 0.007908 -0.003882 -0.004026 12 Atom 0.002354 -0.001027 -0.001327 13 Atom 0.002433 -0.001282 -0.001152 14 Atom 0.001391 -0.000556 -0.000835 15 Atom 0.001661 -0.000749 -0.000912 16 Atom -0.415122 0.660157 -0.245035 17 Atom -0.751569 1.268208 -0.516639 18 Atom -0.005910 0.018063 -0.012153 19 Atom -0.005243 0.000911 0.004332 20 Atom -0.009715 0.008333 0.001382 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000994 -0.003500 0.000851 2 Atom -0.005475 -0.007806 0.003233 3 Atom -0.004194 -0.002858 0.001333 4 Atom -0.004131 -0.004232 0.005089 5 Atom 0.002372 -0.015015 -0.003802 6 Atom -0.000053 -0.008509 -0.003209 7 Atom 0.019835 -0.006084 -0.006960 8 Atom 0.002659 -0.003661 -0.002186 9 Atom 0.004343 -0.000460 -0.000713 10 Atom 0.003274 0.000771 0.000616 11 Atom 0.003700 0.003559 0.000871 12 Atom 0.001134 -0.000519 -0.000322 13 Atom 0.000213 -0.000908 -0.000071 14 Atom 0.000980 -0.000601 -0.000312 15 Atom 0.000642 0.000142 0.000022 16 Atom 0.822935 0.460900 0.901723 17 Atom 1.456922 0.862029 1.617980 18 Atom 0.029149 -0.015394 -0.025519 19 Atom -0.002146 -0.000970 -0.002749 20 Atom -0.003348 0.002791 -0.014417 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.326 -0.473 -0.442 0.6208 0.6171 0.4835 1 H(1) Bbb -0.0023 -1.248 -0.445 -0.416 -0.3295 0.7650 -0.5533 Bcc 0.0048 2.574 0.918 0.858 0.7113 -0.1842 -0.6783 Baa -0.0069 -0.925 -0.330 -0.309 0.3873 0.9219 0.0081 2 C(13) Bbb -0.0064 -0.863 -0.308 -0.288 0.4496 -0.1965 0.8713 Bcc 0.0133 1.789 0.638 0.597 0.8049 -0.3338 -0.4906 Baa -0.0044 -2.322 -0.828 -0.774 -0.0652 -0.6654 0.7437 3 H(1) Bbb -0.0041 -2.185 -0.780 -0.729 0.4494 0.6458 0.6172 Bcc 0.0084 4.506 1.608 1.503 0.8910 -0.3744 -0.2569 Baa -0.0047 -2.498 -0.891 -0.833 0.4716 -0.3896 0.7911 4 H(1) Bbb -0.0044 -2.338 -0.834 -0.780 0.7217 0.6860 -0.0924 Bcc 0.0091 4.836 1.726 1.613 -0.5067 0.6145 0.6047 Baa -0.0132 -1.774 -0.633 -0.592 0.7395 0.0847 0.6678 5 C(13) Bbb -0.0048 -0.641 -0.229 -0.214 -0.1945 0.9766 0.0915 Bcc 0.0180 2.416 0.862 0.806 -0.6444 -0.1976 0.7387 Baa -0.0107 -5.710 -2.037 -1.905 0.6679 0.6841 0.2930 6 H(1) Bbb -0.0086 -4.592 -1.638 -1.532 -0.6781 0.7217 -0.1393 Bcc 0.0193 10.302 3.676 3.436 -0.3067 -0.1056 0.9459 Baa -0.0172 -2.313 -0.825 -0.772 0.4697 -0.0948 0.8777 7 C(13) Bbb -0.0138 -1.856 -0.662 -0.619 0.7044 -0.5591 -0.4373 Bcc 0.0311 4.169 1.488 1.391 0.5322 0.8236 -0.1958 Baa -0.0037 -1.962 -0.700 -0.655 -0.6801 0.7116 -0.1762 8 H(1) Bbb -0.0024 -1.272 -0.454 -0.424 0.4220 0.5765 0.6997 Bcc 0.0061 3.234 1.154 1.079 -0.5995 -0.4015 0.6924 Baa -0.0039 -0.517 -0.184 -0.172 -0.2497 0.5576 0.7916 9 C(13) Bbb -0.0030 -0.407 -0.145 -0.136 -0.4291 0.6692 -0.6067 Bcc 0.0069 0.924 0.330 0.308 0.8681 0.4912 -0.0722 Baa -0.0023 -1.225 -0.437 -0.409 -0.5840 0.7851 -0.2064 10 H(1) Bbb -0.0023 -1.216 -0.434 -0.406 -0.2411 0.0751 0.9676 Bcc 0.0046 2.441 0.871 0.814 0.7751 0.6148 0.1455 Baa -0.0051 -2.727 -0.973 -0.910 -0.3640 0.5788 0.7297 11 H(1) Bbb -0.0048 -2.573 -0.918 -0.858 -0.0466 0.7712 -0.6349 Bcc 0.0099 5.300 1.891 1.768 0.9302 0.2651 0.2537 Baa -0.0015 -0.208 -0.074 -0.069 -0.0936 0.6625 0.7432 12 C(13) Bbb -0.0012 -0.166 -0.059 -0.055 -0.3123 0.6892 -0.6538 Bcc 0.0028 0.374 0.133 0.125 0.9454 0.2932 -0.1424 Baa -0.0014 -0.733 -0.261 -0.244 0.2129 0.2365 0.9480 13 H(1) Bbb -0.0013 -0.688 -0.246 -0.230 -0.1086 0.9700 -0.2176 Bcc 0.0027 1.421 0.507 0.474 0.9710 0.0566 -0.2322 Baa -0.0010 -0.554 -0.198 -0.185 -0.0594 0.6243 0.7789 14 H(1) Bbb -0.0009 -0.492 -0.176 -0.164 -0.4408 0.6837 -0.5816 Bcc 0.0020 1.047 0.373 0.349 0.8957 0.3778 -0.2346 Baa -0.0009 -0.495 -0.177 -0.165 -0.1783 0.5362 0.8250 15 H(1) Bbb -0.0009 -0.480 -0.171 -0.160 -0.1715 0.8087 -0.5627 Bcc 0.0018 0.976 0.348 0.325 0.9689 0.2418 0.0523 Baa -0.8661 62.670 22.362 20.904 0.7946 -0.5629 0.2276 16 O(17) Bbb -0.7811 56.523 20.169 18.854 -0.4426 -0.2802 0.8518 Bcc 1.6472 -119.193 -42.531 -39.758 0.4157 0.7776 0.4718 Baa -1.5176 109.813 39.184 36.630 0.9106 -0.3393 -0.2358 17 O(17) Bbb -1.4719 106.509 38.005 35.528 0.0277 -0.5191 0.8542 Bcc 2.9896 -216.323 -77.189 -72.157 0.4123 0.7844 0.4633 Baa -0.0271 1.959 0.699 0.654 -0.3300 0.6170 0.7144 18 O(17) Bbb -0.0244 1.768 0.631 0.590 0.8021 -0.2157 0.5569 Bcc 0.0515 -3.728 -1.330 -1.243 0.4977 0.7568 -0.4237 Baa -0.0062 0.451 0.161 0.150 0.9224 0.3445 0.1744 19 O(17) Bbb 0.0004 -0.026 -0.009 -0.009 -0.3857 0.7998 0.4600 Bcc 0.0059 -0.424 -0.151 -0.142 0.0190 -0.4916 0.8706 Baa -0.0104 -5.540 -1.977 -1.848 0.9498 -0.0658 -0.3059 20 H(1) Bbb -0.0099 -5.302 -1.892 -1.768 0.2781 0.6259 0.7286 Bcc 0.0203 10.841 3.868 3.616 -0.1436 0.7771 -0.6128 --------------------------------------------------------------------------------- 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 --- -9.2042 -0.0006 0.0008 0.0011 7.8502 11.8341 Low frequencies --- 83.3933 94.4481 137.8241 Diagonal vibrational polarizability: 13.6862202 21.8711622 6.5078048 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 -- 83.3918 94.4187 137.8172 Red. masses -- 4.9877 2.2555 7.5850 Frc consts -- 0.0204 0.0118 0.0849 IR Inten -- 1.1192 0.8107 5.0638 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.14 0.22 0.15 0.06 0.11 0.29 -0.06 0.20 2 6 0.05 -0.06 0.22 0.05 0.04 0.04 0.14 -0.04 0.10 3 1 0.01 0.03 0.27 -0.04 -0.01 0.10 -0.01 0.01 0.24 4 1 0.06 -0.08 0.28 0.05 0.06 -0.05 0.20 -0.06 0.03 5 6 0.02 -0.03 0.05 0.04 0.04 0.00 0.05 -0.05 -0.11 6 1 0.10 -0.06 -0.03 0.05 0.02 -0.01 0.18 -0.09 -0.24 7 6 0.02 -0.02 0.05 0.00 0.07 -0.01 0.00 -0.02 -0.03 8 1 -0.06 0.01 0.02 -0.04 0.09 -0.02 -0.01 0.03 -0.02 9 6 0.11 -0.02 -0.05 0.02 0.12 -0.04 -0.01 -0.03 -0.02 10 1 0.09 -0.06 0.02 0.18 0.25 -0.26 -0.03 -0.04 0.00 11 1 0.25 -0.08 -0.08 -0.09 0.32 0.13 -0.01 -0.05 -0.04 12 6 0.06 0.13 -0.22 0.00 -0.22 0.00 0.01 0.01 0.01 13 1 0.06 0.18 -0.32 -0.09 -0.38 0.29 0.06 0.00 0.03 14 1 -0.08 0.20 -0.19 0.10 -0.46 -0.24 -0.01 0.00 0.00 15 1 0.15 0.11 -0.31 0.00 -0.06 -0.01 -0.01 0.05 0.02 16 8 -0.12 0.05 0.00 0.03 0.04 0.00 -0.13 -0.06 -0.21 17 8 -0.20 -0.07 -0.25 -0.03 -0.07 -0.07 0.14 0.46 -0.02 18 8 0.02 -0.05 0.13 -0.04 0.02 0.02 -0.02 -0.08 0.04 19 8 0.06 0.05 0.10 -0.07 -0.02 0.06 -0.17 -0.18 0.20 20 1 0.05 -0.02 -0.01 -0.03 -0.08 0.06 0.01 -0.38 0.25 4 5 6 A A A Frequencies -- 178.4564 203.0728 230.4460 Red. masses -- 4.0262 1.3454 4.2052 Frc consts -- 0.0755 0.0327 0.1316 IR Inten -- 5.3598 0.1193 1.1620 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.14 -0.16 -0.01 0.03 0.00 -0.37 -0.13 -0.33 2 6 -0.12 -0.02 -0.04 -0.05 -0.02 -0.04 -0.13 -0.05 -0.15 3 1 0.00 0.02 -0.13 -0.08 -0.08 -0.03 0.09 -0.10 -0.35 4 1 -0.20 -0.01 0.13 -0.06 0.00 -0.12 -0.28 0.00 0.03 5 6 0.00 0.06 -0.02 -0.03 -0.02 0.00 0.05 0.03 0.03 6 1 -0.04 0.09 0.02 -0.03 0.03 0.00 0.03 0.15 0.07 7 6 0.09 0.01 -0.08 0.02 -0.04 0.00 0.04 0.02 0.11 8 1 0.14 -0.06 -0.08 0.01 -0.07 -0.02 0.00 0.16 0.14 9 6 0.04 -0.02 -0.01 0.02 0.03 -0.01 0.07 0.08 0.08 10 1 -0.03 -0.06 0.05 -0.03 0.05 -0.06 0.10 0.12 0.01 11 1 -0.01 -0.07 -0.07 0.05 0.06 0.03 0.11 0.12 0.13 12 6 0.09 0.04 0.11 0.05 0.08 0.04 0.02 0.03 -0.03 13 1 0.10 0.16 -0.10 0.26 -0.14 0.49 -0.04 -0.03 0.05 14 1 0.23 0.21 0.33 -0.15 -0.21 -0.34 -0.05 -0.05 -0.13 15 1 0.00 -0.19 0.22 0.05 0.63 0.00 0.10 0.10 -0.10 16 8 0.02 0.15 0.04 -0.05 -0.04 -0.01 0.04 0.13 0.05 17 8 -0.09 -0.06 -0.07 -0.03 -0.01 0.01 0.02 0.11 -0.09 18 8 0.13 0.08 -0.12 0.05 0.01 -0.02 -0.14 -0.17 0.15 19 8 -0.14 -0.20 0.14 0.02 0.00 0.03 0.07 -0.17 -0.09 20 1 0.06 -0.26 0.38 0.02 0.02 0.07 -0.01 -0.18 -0.25 7 8 9 A A A Frequencies -- 244.2580 272.2756 288.6499 Red. masses -- 3.2866 1.8358 1.4758 Frc consts -- 0.1155 0.0802 0.0724 IR Inten -- 2.8192 0.3304 0.7389 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.40 -0.19 -0.37 -0.24 -0.29 -0.26 0.00 -0.26 2 6 -0.02 -0.15 0.03 -0.02 -0.04 0.00 0.08 0.10 0.00 3 1 0.18 0.10 -0.08 0.28 0.21 -0.20 0.39 0.40 -0.18 4 1 -0.07 -0.21 0.44 -0.07 -0.12 0.45 0.17 -0.05 0.40 5 6 0.03 -0.07 -0.07 0.01 -0.01 0.02 -0.01 0.02 0.01 6 1 -0.03 -0.16 -0.03 0.05 0.03 -0.02 -0.01 -0.04 0.01 7 6 -0.03 -0.03 -0.13 0.01 0.01 0.04 -0.02 0.00 0.02 8 1 -0.07 0.06 -0.12 0.00 -0.04 0.01 0.02 -0.01 0.03 9 6 -0.07 0.00 -0.08 0.04 0.14 0.01 -0.03 -0.11 0.03 10 1 -0.14 0.00 -0.11 0.08 0.23 -0.16 -0.01 -0.17 0.13 11 1 -0.13 0.01 -0.08 0.02 0.27 0.14 -0.02 -0.19 -0.05 12 6 0.00 0.03 0.10 0.02 0.00 0.01 -0.04 -0.05 -0.03 13 1 0.14 -0.02 0.22 -0.11 0.04 -0.10 0.05 -0.13 0.14 14 1 0.05 -0.03 0.06 0.15 0.04 0.09 -0.20 -0.16 -0.20 15 1 -0.12 0.16 0.21 0.02 -0.20 0.02 0.01 0.21 -0.09 16 8 0.12 0.09 0.03 -0.08 -0.15 -0.07 0.00 0.03 0.02 17 8 0.07 0.00 -0.06 0.00 -0.01 0.02 -0.01 0.01 -0.02 18 8 -0.04 -0.11 0.04 0.03 0.05 -0.01 0.01 0.04 -0.01 19 8 -0.05 0.20 0.09 0.01 0.02 0.01 -0.01 -0.03 -0.01 20 1 -0.07 0.13 -0.06 0.02 0.02 0.03 0.02 -0.04 0.02 10 11 12 A A A Frequencies -- 326.9900 355.1405 431.6989 Red. masses -- 2.9131 3.4078 4.4924 Frc consts -- 0.1835 0.2532 0.4933 IR Inten -- 3.3100 7.4015 7.0904 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.32 -0.05 -0.01 0.36 -0.12 -0.05 -0.07 -0.01 2 6 0.07 0.14 -0.03 0.10 0.00 -0.15 -0.04 -0.06 0.00 3 1 0.16 0.27 -0.08 0.21 -0.17 -0.29 -0.03 -0.24 -0.05 4 1 0.28 0.02 -0.06 0.21 0.00 -0.42 -0.19 0.04 -0.05 5 6 -0.09 -0.02 0.01 0.02 -0.15 0.15 0.06 0.00 0.12 6 1 -0.10 -0.06 0.02 -0.04 -0.17 0.20 0.05 0.01 0.13 7 6 -0.04 -0.04 -0.07 -0.03 -0.11 0.02 -0.03 0.07 0.10 8 1 -0.17 -0.01 -0.11 -0.02 -0.26 -0.02 -0.05 0.02 0.08 9 6 0.07 -0.01 -0.15 -0.04 0.06 0.02 0.15 -0.11 0.02 10 1 0.05 0.02 -0.20 -0.05 0.14 -0.13 0.20 -0.25 0.30 11 1 0.05 0.05 -0.10 -0.02 0.17 0.13 0.22 -0.31 -0.16 12 6 0.19 -0.01 0.08 -0.07 0.00 -0.01 0.22 -0.03 0.00 13 1 0.31 0.04 0.02 -0.16 0.04 -0.10 0.32 -0.05 0.07 14 1 0.42 0.06 0.23 -0.04 0.04 0.04 0.21 -0.05 -0.01 15 1 -0.02 -0.11 0.29 -0.04 -0.12 -0.04 0.16 0.06 0.05 16 8 -0.09 0.01 0.05 -0.02 -0.02 0.18 0.01 -0.11 0.04 17 8 -0.09 0.02 0.07 -0.01 0.10 -0.15 0.07 0.03 -0.09 18 8 -0.06 -0.11 0.05 0.07 0.01 -0.07 -0.17 0.14 -0.06 19 8 0.02 -0.01 -0.03 -0.03 0.06 0.07 -0.22 0.11 -0.08 20 1 -0.05 0.04 -0.10 0.05 -0.05 0.05 -0.09 -0.11 -0.17 13 14 15 A A A Frequencies -- 509.8576 535.8498 575.8955 Red. masses -- 2.4184 1.4623 3.3756 Frc consts -- 0.3704 0.2474 0.6596 IR Inten -- 19.0117 110.4897 2.2543 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.01 -0.05 0.02 -0.01 -0.04 -0.07 0.17 0.14 2 6 0.08 -0.04 -0.04 0.04 -0.03 -0.03 -0.14 0.20 0.09 3 1 0.10 -0.02 -0.06 0.06 -0.05 -0.05 -0.22 0.40 0.20 4 1 0.11 -0.06 -0.04 0.03 -0.02 -0.05 0.00 0.10 0.16 5 6 0.06 -0.01 -0.05 0.04 0.00 -0.02 -0.13 0.05 0.00 6 1 0.11 0.10 -0.09 0.08 -0.03 -0.08 -0.18 0.16 0.06 7 6 0.08 -0.06 0.03 0.05 0.01 -0.02 0.04 -0.15 0.03 8 1 0.23 -0.05 0.09 0.09 0.02 0.00 0.17 -0.26 0.05 9 6 0.07 0.01 0.13 0.01 0.01 0.04 0.05 0.00 0.10 10 1 0.07 0.04 0.07 0.01 0.00 0.05 0.01 0.12 -0.12 11 1 0.10 0.03 0.15 0.00 -0.01 0.02 0.10 0.15 0.27 12 6 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 13 1 -0.08 0.00 -0.05 -0.05 0.00 -0.01 -0.05 0.03 -0.08 14 1 -0.08 -0.01 -0.06 -0.04 -0.01 -0.02 -0.08 0.03 0.00 15 1 0.16 -0.03 -0.15 0.04 0.00 -0.05 0.13 -0.03 -0.11 16 8 -0.04 0.08 -0.03 -0.04 0.04 -0.01 0.08 -0.03 -0.03 17 8 -0.08 -0.01 0.09 -0.06 -0.02 0.09 0.10 -0.01 -0.08 18 8 -0.03 -0.10 -0.08 0.00 -0.02 -0.03 0.02 -0.15 -0.09 19 8 -0.11 0.06 -0.02 -0.03 0.07 0.02 -0.07 0.07 0.02 20 1 -0.35 0.64 0.35 0.31 -0.75 -0.51 0.07 -0.28 -0.21 16 17 18 A A A Frequencies -- 648.3284 773.6602 826.6940 Red. masses -- 3.7579 1.4956 2.1775 Frc consts -- 0.9306 0.5274 0.8768 IR Inten -- 11.0188 1.3952 8.2205 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.07 -0.02 0.04 0.03 0.04 -0.21 0.19 -0.03 2 6 -0.05 0.10 0.05 -0.01 -0.02 -0.01 0.00 0.01 0.05 3 1 0.04 -0.18 -0.09 -0.05 0.16 0.06 0.16 -0.22 -0.14 4 1 -0.30 0.26 0.01 0.19 -0.14 0.01 -0.10 0.11 -0.09 5 6 0.18 0.15 0.17 -0.09 -0.06 -0.05 0.02 -0.01 0.12 6 1 0.20 0.20 0.17 -0.16 -0.08 0.02 0.21 0.02 -0.09 7 6 0.15 0.10 -0.15 0.00 0.06 -0.05 -0.07 -0.11 0.10 8 1 0.09 0.06 -0.19 -0.02 0.07 -0.06 -0.13 -0.27 0.03 9 6 -0.05 0.01 -0.07 0.04 0.11 0.06 -0.01 0.05 -0.07 10 1 -0.11 -0.16 0.25 -0.15 -0.13 0.49 -0.19 -0.10 0.18 11 1 -0.16 -0.25 -0.37 0.14 -0.27 -0.29 0.28 -0.18 -0.21 12 6 -0.08 0.00 0.01 0.02 0.02 0.01 -0.02 0.03 -0.02 13 1 -0.14 -0.05 0.08 -0.39 -0.11 0.15 -0.19 -0.10 0.19 14 1 -0.02 -0.07 -0.05 0.22 -0.20 -0.17 0.37 -0.15 -0.09 15 1 -0.10 0.00 0.02 0.14 -0.18 -0.09 -0.18 -0.14 0.15 16 8 -0.07 -0.13 0.04 0.00 -0.02 0.04 0.04 0.10 -0.16 17 8 -0.02 0.02 -0.01 0.01 0.01 -0.02 0.01 -0.03 0.03 18 8 0.02 -0.18 -0.05 0.01 -0.02 0.00 0.01 0.00 -0.02 19 8 -0.01 0.02 0.02 0.01 -0.01 0.01 0.00 0.01 0.01 20 1 -0.08 0.13 0.05 0.01 0.00 0.01 0.01 -0.02 -0.01 19 20 21 A A A Frequencies -- 887.1448 955.4446 997.2671 Red. masses -- 1.8761 2.1231 2.9769 Frc consts -- 0.8700 1.1419 1.7443 IR Inten -- 5.0572 9.8158 16.7871 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 0.47 0.04 -0.02 0.24 0.10 -0.04 -0.04 -0.04 2 6 -0.05 -0.03 0.08 -0.05 -0.06 -0.01 0.01 0.05 0.02 3 1 0.23 -0.12 -0.18 0.01 0.27 0.03 0.00 -0.11 -0.02 4 1 0.14 -0.07 -0.23 0.39 -0.31 -0.06 -0.18 0.17 0.02 5 6 -0.07 -0.09 0.10 -0.04 -0.04 0.02 0.03 0.00 -0.02 6 1 0.03 -0.23 -0.02 -0.06 0.24 0.08 0.06 -0.08 -0.05 7 6 0.02 0.10 -0.10 0.17 0.02 0.05 0.08 -0.14 -0.09 8 1 -0.06 0.11 -0.13 0.20 0.08 0.08 -0.10 -0.05 -0.12 9 6 0.01 0.00 0.06 0.07 -0.01 -0.08 0.01 -0.04 -0.03 10 1 0.14 0.03 0.01 0.20 -0.02 -0.04 -0.44 0.03 -0.22 11 1 -0.27 0.06 0.06 0.15 -0.02 -0.08 -0.03 0.03 0.03 12 6 0.04 -0.03 0.03 -0.15 0.01 -0.01 0.02 0.05 0.07 13 1 0.08 0.07 -0.15 0.08 -0.02 0.10 -0.47 0.00 0.02 14 1 -0.31 0.08 0.04 0.07 0.04 0.09 -0.11 -0.12 -0.14 15 1 0.24 0.08 -0.18 -0.45 0.06 0.27 0.37 -0.16 -0.25 16 8 0.02 0.03 -0.10 0.00 0.00 -0.01 -0.01 -0.01 0.01 17 8 0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.02 0.03 0.01 0.07 0.09 0.08 0.21 19 8 0.00 -0.01 0.00 -0.08 0.01 -0.07 -0.13 0.01 -0.14 20 1 -0.01 0.03 0.02 -0.02 -0.03 -0.01 -0.02 -0.04 -0.02 22 23 24 A A A Frequencies -- 1032.9502 1044.7935 1066.2879 Red. masses -- 1.6440 2.4431 3.4097 Frc consts -- 1.0335 1.5713 2.2841 IR Inten -- 2.2234 7.5451 2.2589 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.16 0.05 0.21 -0.39 -0.08 0.03 -0.11 -0.04 2 6 0.03 -0.07 -0.08 0.08 0.00 -0.06 0.02 0.03 -0.01 3 1 -0.10 0.22 0.11 -0.09 -0.13 0.06 -0.03 -0.07 0.01 4 1 0.27 -0.26 0.10 -0.17 0.10 0.14 -0.11 0.10 0.05 5 6 -0.03 0.07 0.13 -0.08 0.03 0.07 -0.01 -0.01 0.01 6 1 -0.09 0.49 0.25 -0.12 -0.02 0.10 -0.02 -0.09 0.00 7 6 0.04 -0.03 0.01 -0.14 0.06 0.00 0.04 -0.06 -0.08 8 1 -0.14 -0.20 -0.11 -0.34 -0.16 -0.16 -0.25 -0.09 -0.20 9 6 -0.06 0.01 -0.04 0.10 0.05 0.02 0.27 -0.05 -0.07 10 1 -0.18 -0.02 0.00 0.45 -0.03 0.23 0.22 -0.02 -0.15 11 1 -0.26 -0.01 -0.10 -0.01 -0.04 -0.10 0.40 -0.01 0.00 12 6 0.06 -0.01 0.03 -0.06 -0.04 0.04 -0.17 0.03 0.16 13 1 -0.06 0.03 -0.09 0.13 0.05 -0.06 -0.43 0.06 0.04 14 1 -0.15 -0.01 -0.04 -0.24 0.11 0.14 -0.44 0.01 0.06 15 1 0.26 -0.01 -0.17 -0.08 0.13 0.04 0.07 -0.02 -0.07 16 8 0.01 0.02 -0.06 0.02 0.02 -0.04 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.04 0.02 -0.01 0.15 -0.09 0.04 -0.16 0.07 -0.06 19 8 0.02 -0.01 0.02 -0.08 0.01 -0.08 0.09 -0.02 0.09 20 1 -0.02 -0.01 -0.05 0.04 -0.05 0.04 -0.06 0.06 -0.07 25 26 27 A A A Frequencies -- 1120.1946 1158.8705 1180.3288 Red. masses -- 1.9854 2.4602 2.1785 Frc consts -- 1.4679 1.9467 1.7882 IR Inten -- 5.0703 10.4277 0.9505 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.22 0.09 0.13 -0.27 -0.07 0.16 0.05 0.12 2 6 -0.11 0.04 0.00 0.02 0.11 -0.05 -0.10 0.02 -0.08 3 1 -0.11 0.32 0.07 -0.22 -0.03 0.12 -0.24 0.41 0.15 4 1 0.09 -0.07 -0.01 -0.28 0.23 0.19 0.13 -0.16 0.14 5 6 0.16 -0.08 -0.09 -0.03 -0.14 0.06 0.16 -0.06 0.09 6 1 0.29 0.13 -0.19 -0.01 -0.24 0.03 0.13 -0.11 0.12 7 6 -0.05 -0.06 0.07 0.15 -0.09 -0.09 -0.09 0.03 -0.11 8 1 -0.31 -0.12 -0.05 0.11 -0.20 -0.13 -0.31 0.11 -0.18 9 6 0.01 0.10 -0.06 -0.04 0.09 0.08 0.01 -0.09 0.11 10 1 0.13 -0.07 0.27 0.04 0.00 0.27 0.06 0.05 -0.14 11 1 -0.22 -0.09 -0.30 -0.13 -0.08 -0.11 0.23 0.08 0.34 12 6 0.00 -0.07 0.05 0.00 -0.06 -0.09 -0.01 0.06 -0.04 13 1 0.12 0.07 -0.17 0.40 -0.02 -0.06 -0.06 -0.06 0.16 14 1 -0.34 0.08 0.10 0.09 0.11 0.13 0.28 -0.06 -0.07 15 1 0.13 0.13 -0.09 -0.24 0.14 0.13 -0.12 -0.12 0.08 16 8 -0.01 0.01 0.03 0.02 0.02 -0.04 0.01 0.01 -0.04 17 8 0.00 0.00 0.01 -0.03 0.01 0.01 -0.04 0.01 0.02 18 8 0.02 0.01 0.00 -0.08 0.08 0.05 0.02 0.01 0.01 19 8 -0.01 0.00 -0.01 0.02 -0.01 0.02 0.00 0.00 -0.01 20 1 0.02 0.00 0.02 -0.07 0.04 -0.08 0.02 0.01 0.04 28 29 30 A A A Frequencies -- 1199.3067 1279.7456 1289.7788 Red. masses -- 2.3251 12.0230 1.2782 Frc consts -- 1.9704 11.6014 1.2528 IR Inten -- 4.8968 9.2668 0.6432 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.18 0.03 -0.19 0.22 0.03 0.06 0.03 0.05 2 6 0.02 -0.08 0.07 0.00 -0.05 0.08 -0.02 -0.02 -0.02 3 1 0.27 -0.09 -0.16 0.17 -0.05 -0.07 -0.01 0.08 0.00 4 1 0.14 -0.09 -0.20 0.01 0.00 -0.14 0.06 -0.07 0.01 5 6 0.00 0.17 -0.07 -0.03 0.08 -0.07 0.03 0.05 0.04 6 1 0.00 0.40 -0.04 -0.05 0.20 -0.03 -0.10 -0.26 0.14 7 6 -0.03 -0.12 -0.14 -0.02 -0.04 0.01 -0.05 -0.02 -0.04 8 1 -0.36 -0.24 -0.31 -0.13 0.07 -0.01 0.31 0.18 0.17 9 6 0.02 0.04 0.13 0.01 0.03 0.01 0.00 0.06 -0.02 10 1 0.05 0.03 0.16 -0.15 0.00 0.03 -0.43 0.02 0.01 11 1 0.14 -0.05 0.07 0.13 -0.03 -0.02 0.59 -0.08 -0.01 12 6 -0.02 -0.03 -0.06 0.00 -0.03 0.00 0.00 -0.09 0.03 13 1 0.26 -0.03 0.01 0.08 0.01 -0.05 0.19 0.04 -0.18 14 1 0.11 0.07 0.10 -0.06 0.03 0.05 -0.21 0.08 0.14 15 1 -0.20 0.07 0.11 -0.01 0.06 0.00 0.06 0.16 -0.05 16 8 -0.04 -0.01 0.05 0.56 -0.27 -0.04 -0.01 0.00 -0.02 17 8 0.04 -0.01 -0.01 -0.52 0.25 0.04 0.01 0.00 0.00 18 8 -0.02 0.04 0.04 0.01 0.00 -0.01 0.01 0.00 0.01 19 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 -0.02 -0.01 -0.06 -0.01 0.00 -0.02 0.02 0.00 0.03 31 32 33 A A A Frequencies -- 1321.6019 1351.9950 1368.4463 Red. masses -- 1.1989 1.3152 1.2369 Frc consts -- 1.2338 1.4165 1.3647 IR Inten -- 1.2348 1.2889 13.5999 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.02 0.05 -0.11 0.04 -0.06 -0.05 0.12 0.03 2 6 -0.03 -0.02 -0.01 0.04 0.02 0.03 0.01 -0.02 0.02 3 1 0.01 0.08 -0.02 -0.03 -0.06 0.05 0.05 0.06 0.00 4 1 0.08 -0.08 -0.02 -0.14 0.13 0.01 -0.08 0.06 -0.03 5 6 0.02 0.06 0.01 0.01 -0.10 -0.01 0.08 0.03 -0.03 6 1 0.07 -0.22 -0.08 -0.07 0.65 0.17 -0.56 -0.22 0.59 7 6 -0.06 0.00 -0.05 -0.03 -0.02 -0.06 -0.02 -0.08 0.01 8 1 0.58 -0.56 0.04 0.17 0.25 0.10 0.04 0.22 0.13 9 6 -0.03 0.00 -0.03 -0.09 0.00 -0.02 0.03 0.01 0.00 10 1 0.45 -0.03 0.09 0.40 -0.01 0.07 0.17 -0.02 0.08 11 1 -0.02 0.01 -0.02 0.38 -0.03 0.07 -0.34 0.01 -0.10 12 6 0.00 0.03 0.02 0.01 0.01 0.04 -0.01 0.02 -0.01 13 1 -0.08 0.02 0.01 0.00 0.05 -0.06 -0.04 -0.01 0.04 14 1 0.03 -0.05 -0.06 0.01 -0.07 -0.05 0.04 -0.01 -0.03 15 1 0.09 -0.04 -0.05 0.13 -0.01 -0.08 -0.02 -0.03 0.01 16 8 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 -0.04 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 -0.02 0.01 0.04 0.01 0.01 0.01 0.00 0.01 0.00 19 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.06 0.02 -0.06 0.01 -0.03 -0.03 0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 1398.4796 1414.4442 1425.8450 Red. masses -- 1.3860 1.4678 1.2372 Frc consts -- 1.5970 1.7302 1.4820 IR Inten -- 6.2318 16.4109 5.1310 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.08 0.07 -0.07 0.17 -0.03 0.02 0.07 0.03 2 6 -0.02 0.00 -0.03 0.03 -0.03 -0.02 0.01 -0.02 -0.01 3 1 0.04 -0.04 -0.08 -0.12 0.06 0.13 0.02 0.08 0.01 4 1 0.12 -0.11 0.07 -0.13 0.04 0.11 -0.10 0.05 0.02 5 6 -0.05 0.08 0.06 -0.02 -0.01 0.05 -0.01 0.00 0.00 6 1 0.26 -0.27 -0.30 0.25 0.31 -0.19 0.00 -0.03 -0.02 7 6 0.02 -0.12 -0.01 -0.11 -0.04 -0.06 0.01 0.01 0.01 8 1 -0.13 0.64 0.16 0.42 0.25 0.24 -0.04 -0.05 -0.02 9 6 -0.05 0.02 -0.01 0.13 0.00 0.02 0.02 0.00 0.00 10 1 0.42 0.00 0.08 -0.28 -0.02 0.02 -0.07 0.00 -0.02 11 1 -0.02 -0.05 -0.07 -0.45 0.05 -0.07 -0.05 0.01 -0.02 12 6 0.00 0.02 0.02 -0.02 0.00 -0.03 -0.13 0.01 0.04 13 1 -0.01 0.03 -0.02 -0.01 -0.06 0.10 0.52 0.15 -0.08 14 1 0.05 -0.05 -0.05 0.04 0.08 0.09 0.53 -0.21 -0.02 15 1 0.06 -0.03 -0.04 -0.07 0.03 0.02 0.38 -0.05 -0.41 16 8 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.01 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 -0.05 0.02 -0.05 -0.13 0.03 -0.16 0.03 -0.01 0.04 37 38 39 A A A Frequencies -- 1428.4684 1444.4748 1492.4044 Red. masses -- 1.3334 1.1331 1.0465 Frc consts -- 1.6031 1.3930 1.3732 IR Inten -- 7.4395 58.8232 3.9409 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 0.53 -0.07 -0.01 0.00 0.00 0.41 0.29 0.36 2 6 0.09 -0.11 -0.05 0.00 0.00 0.00 -0.03 -0.01 -0.03 3 1 -0.26 0.32 0.34 0.01 0.02 0.00 0.29 -0.06 -0.29 4 1 -0.41 0.16 0.16 -0.01 0.01 -0.02 -0.26 0.04 0.40 5 6 -0.03 0.05 0.00 0.01 0.00 -0.01 -0.01 -0.02 -0.02 6 1 0.04 -0.18 -0.10 -0.06 -0.05 0.05 -0.03 0.09 0.01 7 6 0.04 0.00 0.02 0.01 0.03 0.02 0.00 0.01 0.01 8 1 -0.14 -0.04 -0.08 -0.10 -0.03 -0.04 0.02 -0.05 -0.01 9 6 -0.04 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 0.02 10 1 0.10 -0.01 0.03 -0.03 0.00 0.00 0.01 0.11 -0.19 11 1 0.13 0.00 0.04 0.09 0.01 0.04 0.04 -0.16 -0.15 12 6 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 13 1 -0.06 0.00 -0.01 0.03 0.02 -0.03 0.09 -0.06 0.14 14 1 -0.09 0.00 -0.03 0.01 -0.03 -0.02 -0.16 0.05 0.00 15 1 -0.03 -0.02 0.05 0.02 0.00 -0.01 0.00 -0.21 0.01 16 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.06 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.03 0.04 0.00 0.00 0.00 20 1 0.03 0.00 0.04 -0.64 0.19 -0.71 -0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 1499.1777 1511.3195 1514.5172 Red. masses -- 1.0467 1.0411 1.0785 Frc consts -- 1.3860 1.4011 1.4575 IR Inten -- 0.6269 8.5010 14.3505 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.08 -0.10 0.17 0.16 0.16 0.01 0.08 0.02 2 6 0.01 0.02 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 3 1 -0.21 -0.24 0.11 0.10 -0.09 -0.12 -0.03 -0.17 -0.02 4 1 0.17 -0.13 0.15 -0.08 -0.01 0.22 0.06 -0.07 0.16 5 6 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 6 1 -0.03 -0.03 0.03 -0.02 0.03 0.01 -0.03 -0.02 0.01 7 6 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 1 -0.02 -0.04 -0.01 -0.03 -0.02 -0.02 -0.04 0.01 -0.01 9 6 -0.02 0.00 0.03 0.00 -0.02 -0.02 -0.01 0.00 -0.07 10 1 0.13 0.19 -0.34 -0.01 -0.11 0.15 -0.03 -0.24 0.40 11 1 0.04 -0.30 -0.27 -0.04 0.16 0.16 0.06 0.35 0.32 12 6 -0.01 -0.02 -0.02 0.01 -0.04 0.01 -0.01 0.00 -0.03 13 1 -0.16 -0.15 0.22 -0.39 0.09 -0.30 0.07 -0.22 0.41 14 1 0.18 0.25 0.34 0.35 -0.03 0.10 -0.06 0.28 0.28 15 1 0.17 0.22 -0.19 -0.04 0.59 0.00 0.18 -0.15 -0.18 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1520.2247 3016.2316 3054.3449 Red. masses -- 1.0482 1.0834 1.0364 Frc consts -- 1.4273 5.8074 5.6967 IR Inten -- 7.2943 24.3428 23.3864 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.23 0.05 0.02 0.01 -0.02 0.02 0.01 -0.03 2 6 -0.01 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.26 0.52 -0.08 0.01 0.00 0.01 0.02 -0.01 0.02 4 1 -0.25 0.23 -0.43 -0.01 -0.01 0.00 -0.01 -0.02 0.00 5 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.00 -0.03 -0.03 0.01 -0.03 0.00 0.00 0.00 7 6 0.01 0.00 0.00 0.03 0.02 -0.07 0.00 0.00 0.00 8 1 0.00 0.03 0.01 -0.36 -0.27 0.88 -0.01 -0.01 0.02 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.02 -0.06 0.00 -0.01 0.00 0.00 -0.02 -0.01 11 1 0.02 -0.05 -0.04 0.02 0.05 -0.05 0.01 0.03 -0.03 12 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.04 0.00 -0.02 13 1 -0.16 -0.15 0.21 0.00 -0.02 -0.01 -0.05 0.48 0.25 14 1 0.08 0.22 0.27 0.00 0.02 -0.01 -0.12 -0.48 0.42 15 1 0.10 0.14 -0.12 0.00 0.00 0.00 -0.35 -0.03 -0.39 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3066.6894 3073.3861 3108.2249 Red. masses -- 1.0357 1.0614 1.1021 Frc consts -- 5.7386 5.9068 6.2731 IR Inten -- 9.9585 10.8950 0.3666 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 -0.15 0.48 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.37 0.10 -0.45 -0.01 0.00 -0.02 0.01 0.00 0.01 4 1 0.28 0.44 0.11 0.01 0.02 0.00 -0.01 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.03 -0.02 -0.02 0.05 0.01 0.01 -0.03 9 6 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 -0.08 0.00 10 1 0.00 -0.01 -0.01 -0.03 0.57 0.28 -0.04 0.57 0.30 11 1 0.01 0.02 -0.02 -0.13 -0.54 0.51 0.09 0.36 -0.36 12 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.05 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.35 -0.19 14 1 -0.01 -0.03 0.03 0.01 0.02 -0.01 -0.07 -0.27 0.25 15 1 -0.02 0.00 -0.02 -0.08 -0.01 -0.10 0.05 0.02 0.06 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3118.4491 3129.5585 3133.8434 Red. masses -- 1.0874 1.1025 1.1020 Frc consts -- 6.2301 6.3621 6.3765 IR Inten -- 1.6145 27.9729 33.6182 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.03 -0.08 -0.01 0.00 0.01 0.01 0.00 -0.02 2 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 3 1 -0.14 0.04 -0.17 0.01 0.00 0.01 0.01 0.00 0.02 4 1 -0.07 -0.12 -0.02 0.00 0.01 0.00 0.04 0.07 0.02 5 6 -0.06 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.68 -0.08 0.66 0.00 0.00 0.00 0.02 0.00 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.03 0.01 0.01 -0.03 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 -0.03 0.00 10 1 0.00 0.00 0.00 -0.02 0.23 0.12 -0.02 0.29 0.15 11 1 0.00 0.00 0.00 0.06 0.24 -0.24 0.03 0.12 -0.13 12 6 0.00 0.00 0.00 0.03 -0.05 0.06 -0.03 -0.06 -0.05 13 1 0.00 0.00 0.00 -0.01 0.12 0.08 -0.08 0.63 0.33 14 1 0.00 0.00 0.00 0.13 0.46 -0.41 0.02 0.10 -0.11 15 1 -0.01 0.00 -0.01 -0.43 -0.04 -0.45 0.38 0.01 0.41 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3147.0342 3151.4993 3731.0095 Red. masses -- 1.1015 1.1026 1.0677 Frc consts -- 6.4277 6.4523 8.7568 IR Inten -- 11.0249 14.3136 68.9338 Atom AN X Y Z X Y Z X Y Z 1 1 -0.42 -0.18 0.63 0.07 0.03 -0.13 0.00 0.00 0.00 2 6 0.02 0.04 -0.08 -0.07 -0.05 -0.04 0.00 0.00 0.00 3 1 0.34 -0.09 0.39 0.34 -0.11 0.42 0.00 0.00 0.00 4 1 -0.14 -0.22 -0.07 0.40 0.65 0.15 0.00 0.00 0.00 5 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.12 -0.02 0.12 0.17 -0.02 0.16 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.02 0.01 0.01 -0.06 -0.03 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 15 1 0.01 0.00 0.01 -0.03 0.00 -0.03 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 -0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.70 -0.57 0.42 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 930.363641349.506561828.40188 X 0.99988 -0.00819 0.01341 Y 0.00749 0.99865 0.05135 Z -0.01381 -0.05124 0.99859 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09310 0.06418 0.04737 Rotational constants (GHZ): 1.93982 1.33733 0.98706 Zero-point vibrational energy 438734.5 (Joules/Mol) 104.86007 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 119.98 135.85 198.29 256.76 292.18 (Kelvin) 331.56 351.43 391.74 415.30 470.47 510.97 621.12 733.57 770.97 828.58 932.80 1113.12 1189.43 1276.40 1374.67 1434.84 1486.18 1503.22 1534.15 1611.71 1667.35 1698.23 1725.53 1841.27 1855.70 1901.49 1945.22 1968.89 2012.10 2035.07 2051.47 2055.24 2078.27 2147.23 2156.98 2174.45 2179.05 2187.26 4339.68 4394.52 4412.28 4421.91 4472.04 4486.75 4502.73 4508.90 4527.87 4534.30 5368.08 Zero-point correction= 0.167105 (Hartree/Particle) Thermal correction to Energy= 0.177487 Thermal correction to Enthalpy= 0.178432 Thermal correction to Gibbs Free Energy= 0.131210 Sum of electronic and zero-point Energies= -497.696170 Sum of electronic and thermal Energies= -497.685788 Sum of electronic and thermal Enthalpies= -497.684844 Sum of electronic and thermal Free Energies= -497.732065 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.375 37.564 99.386 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.219 Vibrational 109.598 31.602 28.175 Vibration 1 0.600 1.961 3.809 Vibration 2 0.603 1.953 3.566 Vibration 3 0.614 1.916 2.834 Vibration 4 0.629 1.869 2.345 Vibration 5 0.639 1.836 2.105 Vibration 6 0.652 1.794 1.875 Vibration 7 0.660 1.772 1.772 Vibration 8 0.675 1.724 1.582 Vibration 9 0.685 1.695 1.482 Vibration 10 0.711 1.622 1.275 Vibration 11 0.731 1.565 1.143 Vibration 12 0.793 1.401 0.853 Vibration 13 0.865 1.228 0.634 Vibration 14 0.891 1.171 0.574 Vibration 15 0.932 1.083 0.493 Q Log10(Q) Ln(Q) Total Bot 0.444299D-60 -60.352325 -138.966364 Total V=0 0.324001D+17 16.510546 38.016937 Vib (Bot) 0.663859D-74 -74.177924 -170.800982 Vib (Bot) 1 0.246827D+01 0.392392 0.903516 Vib (Bot) 2 0.217587D+01 0.337634 0.777430 Vib (Bot) 3 0.147626D+01 0.169164 0.389515 Vib (Bot) 4 0.112609D+01 0.051572 0.118748 Vib (Bot) 5 0.980730D+00 -0.008451 -0.019458 Vib (Bot) 6 0.854517D+00 -0.068279 -0.157219 Vib (Bot) 7 0.801192D+00 -0.096263 -0.221655 Vib (Bot) 8 0.708975D+00 -0.149369 -0.343935 Vib (Bot) 9 0.662996D+00 -0.178489 -0.410986 Vib (Bot) 10 0.572467D+00 -0.242250 -0.557800 Vib (Bot) 11 0.517770D+00 -0.285863 -0.658224 Vib (Bot) 12 0.403076D+00 -0.394613 -0.908629 Vib (Bot) 13 0.319520D+00 -0.495502 -1.140935 Vib (Bot) 14 0.296830D+00 -0.527493 -1.214597 Vib (Bot) 15 0.265687D+00 -0.575629 -1.325436 Vib (V=0) 0.484113D+03 2.684947 6.182318 Vib (V=0) 1 0.301840D+01 0.479777 1.104727 Vib (V=0) 2 0.273258D+01 0.436573 1.005247 Vib (V=0) 3 0.205864D+01 0.313580 0.722045 Vib (V=0) 4 0.173210D+01 0.238573 0.549335 Vib (V=0) 5 0.160083D+01 0.204346 0.470523 Vib (V=0) 6 0.149005D+01 0.173201 0.398810 Vib (V=0) 7 0.144441D+01 0.159690 0.367700 Vib (V=0) 8 0.136755D+01 0.135944 0.313022 Vib (V=0) 9 0.133040D+01 0.123982 0.285480 Vib (V=0) 10 0.126008D+01 0.100397 0.231174 Vib (V=0) 11 0.121978D+01 0.086282 0.198672 Vib (V=0) 12 0.114224D+01 0.057757 0.132990 Vib (V=0) 13 0.109337D+01 0.038769 0.089269 Vib (V=0) 14 0.108147D+01 0.034015 0.078322 Vib (V=0) 15 0.106621D+01 0.027841 0.064107 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.542371D+06 5.734296 13.203705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001718 0.000002439 -0.000004144 2 6 -0.000001608 0.000002979 0.000002477 3 1 0.000000171 -0.000000662 -0.000005416 4 1 -0.000002062 0.000002578 -0.000003415 5 6 0.000002519 0.000000162 -0.000007937 6 1 -0.000000649 0.000003627 -0.000001843 7 6 0.000000992 0.000004301 -0.000000472 8 1 0.000001464 -0.000000391 0.000001096 9 6 -0.000001616 -0.000001589 0.000005220 10 1 -0.000000623 -0.000004872 0.000004880 11 1 0.000000447 -0.000001855 0.000000854 12 6 -0.000000317 0.000000627 0.000003672 13 1 -0.000003350 -0.000005681 -0.000000768 14 1 0.000001665 -0.000003094 0.000003995 15 1 0.000001112 -0.000006232 0.000001783 16 8 -0.000008691 0.000001858 -0.000000575 17 8 0.000002069 0.000002212 -0.000001384 18 8 -0.000000073 0.000003870 -0.000003872 19 8 0.000011714 -0.000000906 0.000007912 20 1 -0.000001446 0.000000629 -0.000002062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011714 RMS 0.000003530 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015335 RMS 0.000003152 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 --- 0.00186 0.00252 0.00373 0.00787 0.00854 Eigenvalues --- 0.01836 0.03524 0.03651 0.03928 0.03949 Eigenvalues --- 0.04379 0.04444 0.04528 0.04636 0.04743 Eigenvalues --- 0.05561 0.06184 0.06997 0.07236 0.07392 Eigenvalues --- 0.11185 0.12244 0.12527 0.13177 0.14036 Eigenvalues --- 0.14734 0.16105 0.17290 0.18454 0.19615 Eigenvalues --- 0.20293 0.21888 0.23139 0.25708 0.28761 Eigenvalues --- 0.29094 0.30093 0.31155 0.32694 0.33637 Eigenvalues --- 0.33801 0.33961 0.34234 0.34411 0.34450 Eigenvalues --- 0.34591 0.34827 0.35059 0.36002 0.36552 Eigenvalues --- 0.41452 0.46834 0.50419 0.54726 Angle between quadratic step and forces= 77.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022995 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05841 0.00000 0.00000 -0.00001 -0.00001 2.05840 R2 2.05798 0.00000 0.00000 0.00001 0.00001 2.05799 R3 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 R4 2.85703 0.00000 0.00000 0.00001 0.00001 2.85704 R5 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R6 2.89871 0.00000 0.00000 0.00000 0.00000 2.89871 R7 2.74744 0.00000 0.00000 -0.00002 -0.00002 2.74742 R8 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 R9 2.89081 0.00000 0.00000 -0.00001 -0.00001 2.89080 R10 2.67844 0.00001 0.00000 0.00001 0.00001 2.67845 R11 2.05965 0.00000 0.00000 0.00000 0.00000 2.05966 R12 2.06118 0.00000 0.00000 0.00000 0.00000 2.06118 R13 2.88090 0.00000 0.00000 0.00000 0.00000 2.88090 R14 2.05899 0.00000 0.00000 -0.00001 -0.00001 2.05897 R15 2.06105 0.00000 0.00000 0.00000 0.00000 2.06106 R16 2.05849 0.00000 0.00000 0.00000 0.00000 2.05850 R17 2.45949 0.00000 0.00000 0.00000 0.00000 2.45949 R18 2.68418 0.00001 0.00000 0.00003 0.00003 2.68421 R19 1.82987 0.00000 0.00000 -0.00001 -0.00001 1.82986 A1 1.89319 0.00000 0.00000 0.00000 0.00000 1.89319 A2 1.89295 0.00000 0.00000 0.00002 0.00002 1.89296 A3 1.91553 0.00000 0.00000 0.00005 0.00005 1.91557 A4 1.89398 0.00000 0.00000 0.00000 0.00000 1.89398 A5 1.94143 0.00000 0.00000 -0.00007 -0.00007 1.94136 A6 1.92575 0.00000 0.00000 0.00001 0.00001 1.92576 A7 1.93403 0.00000 0.00000 0.00002 0.00002 1.93406 A8 1.99338 0.00000 0.00000 0.00002 0.00002 1.99340 A9 1.85561 -0.00001 0.00000 -0.00003 -0.00003 1.85558 A10 1.90173 0.00000 0.00000 -0.00002 -0.00002 1.90172 A11 1.85227 0.00000 0.00000 0.00001 0.00001 1.85228 A12 1.92132 0.00000 0.00000 0.00000 0.00000 1.92132 A13 1.85380 0.00000 0.00000 0.00002 0.00002 1.85383 A14 2.01000 0.00000 0.00000 0.00003 0.00003 2.01003 A15 1.94912 0.00000 0.00000 -0.00002 -0.00002 1.94910 A16 1.92574 0.00000 0.00000 -0.00001 -0.00001 1.92573 A17 1.89827 0.00000 0.00000 -0.00001 -0.00001 1.89826 A18 1.82587 -0.00001 0.00000 -0.00002 -0.00002 1.82585 A19 1.86291 0.00000 0.00000 -0.00004 -0.00004 1.86287 A20 1.91701 0.00000 0.00000 -0.00001 -0.00001 1.91700 A21 1.98540 0.00001 0.00000 0.00007 0.00007 1.98547 A22 1.85478 0.00000 0.00000 0.00002 0.00002 1.85480 A23 1.90495 -0.00001 0.00000 -0.00005 -0.00005 1.90490 A24 1.93287 0.00000 0.00000 0.00001 0.00001 1.93288 A25 1.95942 0.00001 0.00000 0.00006 0.00006 1.95948 A26 1.93255 0.00000 0.00000 0.00000 0.00000 1.93255 A27 1.92833 0.00000 0.00000 -0.00005 -0.00005 1.92828 A28 1.88053 0.00000 0.00000 0.00001 0.00001 1.88054 A29 1.87825 0.00000 0.00000 -0.00001 -0.00001 1.87825 A30 1.88194 0.00000 0.00000 -0.00001 -0.00001 1.88193 A31 1.96649 0.00000 0.00000 0.00000 0.00000 1.96650 A32 1.91371 0.00002 0.00000 0.00001 0.00001 1.91372 A33 1.75480 -0.00001 0.00000 -0.00002 -0.00002 1.75477 D1 -1.19273 0.00000 0.00000 -0.00044 -0.00044 -1.19317 D2 0.96290 0.00000 0.00000 -0.00043 -0.00043 0.96247 D3 3.08520 0.00000 0.00000 -0.00044 -0.00044 3.08476 D4 2.99526 0.00000 0.00000 -0.00043 -0.00043 2.99483 D5 -1.13230 0.00000 0.00000 -0.00042 -0.00042 -1.13271 D6 0.99000 0.00000 0.00000 -0.00043 -0.00043 0.98957 D7 0.89229 0.00000 0.00000 -0.00038 -0.00038 0.89190 D8 3.04792 0.00000 0.00000 -0.00037 -0.00037 3.04754 D9 -1.11297 0.00000 0.00000 -0.00039 -0.00039 -1.11335 D10 -1.15912 0.00000 0.00000 -0.00014 -0.00014 -1.15926 D11 0.97797 0.00000 0.00000 -0.00011 -0.00011 0.97786 D12 3.05710 0.00000 0.00000 -0.00013 -0.00013 3.05697 D13 1.01383 0.00000 0.00000 -0.00011 -0.00011 1.01372 D14 -3.13226 0.00000 0.00000 -0.00008 -0.00008 -3.13234 D15 -1.05313 0.00000 0.00000 -0.00010 -0.00010 -1.05324 D16 3.03837 0.00000 0.00000 -0.00011 -0.00011 3.03827 D17 -1.10772 0.00000 0.00000 -0.00008 -0.00008 -1.10780 D18 0.97141 0.00000 0.00000 -0.00010 -0.00010 0.97131 D19 2.68980 0.00000 0.00000 -0.00016 -0.00016 2.68964 D20 0.62967 0.00000 0.00000 -0.00018 -0.00018 0.62949 D21 -1.42573 0.00000 0.00000 -0.00017 -0.00017 -1.42589 D22 2.49568 0.00000 0.00000 0.00022 0.00022 2.49590 D23 0.49197 0.00000 0.00000 0.00023 0.00023 0.49220 D24 -1.68555 0.00000 0.00000 0.00017 0.00017 -1.68538 D25 -1.68945 0.00000 0.00000 0.00027 0.00027 -1.68919 D26 2.59003 0.00000 0.00000 0.00027 0.00027 2.59030 D27 0.41250 0.00000 0.00000 0.00022 0.00022 0.41272 D28 0.34940 0.00000 0.00000 0.00024 0.00024 0.34964 D29 -1.65431 0.00000 0.00000 0.00025 0.00025 -1.65406 D30 2.45135 0.00000 0.00000 0.00019 0.00019 2.45155 D31 1.01538 0.00000 0.00000 0.00013 0.00013 1.01551 D32 -1.02485 0.00000 0.00000 0.00012 0.00012 -1.02473 D33 -3.08256 0.00000 0.00000 0.00015 0.00015 -3.08241 D34 1.06808 0.00000 0.00000 0.00032 0.00032 1.06840 D35 -1.03452 0.00000 0.00000 0.00026 0.00026 -1.03426 D36 -3.11833 0.00000 0.00000 0.00031 0.00031 -3.11802 D37 -3.13697 0.00000 0.00000 0.00028 0.00028 -3.13669 D38 1.04361 0.00000 0.00000 0.00023 0.00023 1.04384 D39 -1.04020 0.00000 0.00000 0.00027 0.00027 -1.03992 D40 -1.10092 0.00000 0.00000 0.00027 0.00027 -1.10065 D41 3.07966 0.00000 0.00000 0.00022 0.00022 3.07988 D42 0.99585 0.00000 0.00000 0.00027 0.00027 0.99612 D43 -1.69020 0.00000 0.00000 -0.00013 -0.00013 -1.69033 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000744 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-5.863221D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.088 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5119 -DE/DX = 0.0 ! ! R5 R(5,6) 1.088 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5339 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4539 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0969 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5297 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4174 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0907 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5245 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0896 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0907 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0893 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3015 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4204 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9683 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4716 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.458 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.7517 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5171 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.2357 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3373 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.812 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.2122 -DE/DX = 0.0 ! ! A9 A(2,5,16) 106.3188 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.9613 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.1271 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.0834 -DE/DX = 0.0 ! ! A13 A(5,7,8) 106.2151 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.1645 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.6761 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.3367 -DE/DX = 0.0 ! ! A17 A(8,7,18) 108.7629 -DE/DX = 0.0 ! ! A18 A(9,7,18) 104.6148 -DE/DX = 0.0 ! ! A19 A(7,9,10) 106.7367 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.8368 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.7551 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2711 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1458 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.7451 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.2665 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.7272 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.485 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.7462 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.6159 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8273 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.6717 -DE/DX = 0.0 ! ! A32 A(7,18,19) 109.6472 -DE/DX = 0.0 ! ! A33 A(18,19,20) 100.5424 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -68.3384 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 55.1702 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 176.769 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 171.6156 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -64.8759 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 56.7229 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 51.1242 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 174.6328 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -63.7684 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -66.4129 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 56.0336 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 175.159 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 58.0881 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -179.4654 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -60.34 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 174.086 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -63.4674 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 55.6579 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 154.1143 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 36.0774 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -81.6883 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 142.9919 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 28.1881 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -96.5749 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -96.7985 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 148.3976 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 23.6347 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) 20.0191 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) -94.7847 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 140.4523 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 58.1767 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -58.7197 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -176.6174 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 61.1965 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -59.2738 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -178.6672 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -179.7352 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 59.7945 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -59.5989 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -63.0781 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 176.4515 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 57.0582 -DE/DX = 0.0 ! ! 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AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 3 days 4 hours 28 minutes 23.3 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 09:06:46 2017.