Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343683/Gau-33395.inp" -scrdir="/scratch/7343683/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 33413. 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 25-Aug-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-hp-rs-16ooh-avtz-14-ts105.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 0.25644 -2.13947 -0.53735 1 -0.75959 -2.38461 -0.86388 1 0.96101 -2.67169 -1.18439 1 0.399 -2.49265 0.48748 6 0.52407 -0.6449 -0.64628 1 0.43774 -0.29577 -1.68269 6 -0.30958 0.24629 0.3198 1 0.66218 0.08151 1.22487 6 -1.67472 -0.17741 0.82647 1 -1.93964 0.47887 1.66428 1 -1.57936 -1.18797 1.2379 6 -2.79413 -0.13258 -0.23179 1 -2.57948 -0.792 -1.08063 1 -3.74125 -0.45821 0.21252 1 -2.92843 0.88265 -0.61713 8 1.88307 -0.3164 -0.26153 8 1.87106 -0.35659 1.17874 1 1.51928 1.46268 -0.40423 8 -0.39032 1.57583 -0.02922 8 0.82821 2.15535 -0.56038 Add virtual bond connecting atoms C7 and H8 Dist= 2.53D+00. Add virtual bond connecting atoms O17 and H8 Dist= 2.43D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.095 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0947 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5222 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.097 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5564 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4501 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3381 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5165 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.377 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2866 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0967 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0953 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5411 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0961 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0957 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0942 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4409 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9908 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4501 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.1863 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.1591 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.1982 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.2435 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.7778 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.1812 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.4833 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 115.0613 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 111.6045 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 111.2249 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 104.6143 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 101.9795 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 87.7277 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 121.975 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 115.2733 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.1625 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 109.4461 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 107.5578 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 134.426 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 107.7869 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 107.7524 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 114.6022 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.6294 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.3728 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.3675 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.8412 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.9246 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 110.9766 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.7292 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.0293 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.2082 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.5414 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 91.9585 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 115.433 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 104.417 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -61.3532 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 66.4923 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -177.9367 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 57.6883 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -174.4663 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -58.8952 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 176.7899 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -55.3647 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 60.2064 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 88.4282 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -27.6302 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -161.102 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -143.5966 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 100.345 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -33.1268 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -32.5514 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -148.6098 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 77.9184 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -77.6279 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 161.686 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 45.723 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) 13.8973 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) 137.9154 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) -102.1498 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 166.1982 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) 51.4721 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) -71.7934 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 63.7101 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -51.0161 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) -174.2816 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) -57.2987 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) -172.0248 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) 64.7096 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) -39.2994 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) 57.6037 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -179.0821 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) 12.29 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 60.0127 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 179.6323 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -60.7026 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.8464 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -59.2268 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 60.4383 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -61.8376 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 57.7821 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 177.4471 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) -33.9524 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -9.4546 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256437 -2.139466 -0.537353 2 1 0 -0.759594 -2.384606 -0.863883 3 1 0 0.961007 -2.671693 -1.184386 4 1 0 0.399001 -2.492652 0.487478 5 6 0 0.524065 -0.644901 -0.646282 6 1 0 0.437738 -0.295773 -1.682689 7 6 0 -0.309584 0.246287 0.319804 8 1 0 0.662177 0.081512 1.224873 9 6 0 -1.674723 -0.177408 0.826465 10 1 0 -1.939637 0.478868 1.664279 11 1 0 -1.579359 -1.187967 1.237901 12 6 0 -2.794130 -0.132575 -0.231789 13 1 0 -2.579480 -0.791996 -1.080628 14 1 0 -3.741245 -0.458209 0.212518 15 1 0 -2.928432 0.882645 -0.617130 16 8 0 1.883073 -0.316395 -0.261533 17 8 0 1.871062 -0.356585 1.178738 18 1 0 1.519282 1.462681 -0.404227 19 8 0 -0.390323 1.575826 -0.029220 20 8 0 0.828207 2.155350 -0.560382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095004 0.000000 3 H 1.094685 1.773586 0.000000 4 H 1.093318 1.783310 1.772861 0.000000 5 C 1.522240 2.172948 2.142046 2.171460 0.000000 6 H 2.178042 2.543083 2.483367 3.088269 1.097033 7 C 2.597482 2.919798 3.520170 2.834077 1.556441 8 H 2.864055 3.530733 3.670690 2.690601 2.011957 9 C 3.072304 2.926852 4.148741 3.126595 2.687416 10 H 4.065169 3.997948 5.143410 3.960305 3.559688 11 H 2.725257 2.553714 3.810824 2.485809 2.875667 12 C 3.664279 3.100084 4.632021 4.035269 3.383002 13 H 3.186416 2.428038 4.009872 3.771278 3.137242 14 H 4.401181 3.709432 5.381638 4.621277 4.354912 15 H 4.391231 3.929335 5.299324 4.866683 3.775445 16 O 2.458782 3.409400 2.692451 2.738536 1.450121 17 O 2.954767 3.899426 3.431076 2.684695 2.286531 18 H 3.819419 4.495128 4.244216 4.206522 2.343277 19 O 3.805245 4.064240 4.604554 4.176425 2.479617 20 O 4.332770 4.819173 4.869021 4.783947 2.818029 6 7 8 9 10 6 H 0.000000 7 C 2.205062 0.000000 8 H 2.940516 1.338141 0.000000 9 C 3.282127 1.516518 2.384716 0.000000 10 H 4.177819 2.125742 2.668409 1.096727 0.000000 11 H 3.659855 2.124221 2.576088 1.095264 1.757822 12 C 3.546366 2.573084 3.756828 1.541098 2.167740 13 H 3.116459 2.862109 4.072676 2.198478 3.091765 14 H 4.591524 3.504871 4.550416 2.174004 2.496300 15 H 3.722255 2.853272 4.114275 2.186199 2.519043 16 O 2.027092 2.337158 1.964261 3.723032 4.353654 17 O 3.200919 2.420008 1.286647 3.567743 3.931305 18 H 2.428243 2.312701 2.301353 3.795545 4.148581 19 O 2.631070 1.376957 2.216637 2.335746 2.543940 20 O 2.723976 2.390359 2.741442 3.691851 3.926916 11 12 13 14 15 11 H 0.000000 12 C 2.179337 0.000000 13 H 2.555897 1.096101 0.000000 14 H 2.501541 1.095661 1.770124 0.000000 15 H 3.090076 1.094165 1.772292 1.773942 0.000000 16 O 3.872515 4.680908 4.561961 5.646042 4.971391 17 O 3.549662 4.878912 5.010154 5.695779 5.272189 18 H 4.395918 4.602184 4.726620 5.634123 4.490426 19 O 3.264652 2.956003 3.391821 3.927393 2.695948 20 O 4.495327 4.296964 4.535398 5.320522 3.966779 16 17 18 19 20 16 O 0.000000 17 O 1.440882 0.000000 18 H 1.821488 2.437059 0.000000 19 O 2.966951 3.210489 1.949365 0.000000 20 O 2.703993 3.228297 0.990838 1.450102 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256437 -2.139466 -0.537353 2 1 0 -0.759594 -2.384606 -0.863883 3 1 0 0.961007 -2.671693 -1.184386 4 1 0 0.399001 -2.492652 0.487478 5 6 0 0.524065 -0.644901 -0.646282 6 1 0 0.437738 -0.295773 -1.682689 7 6 0 -0.309584 0.246287 0.319804 8 1 0 0.662177 0.081512 1.224873 9 6 0 -1.674723 -0.177408 0.826465 10 1 0 -1.939637 0.478868 1.664279 11 1 0 -1.579359 -1.187967 1.237901 12 6 0 -2.794130 -0.132575 -0.231789 13 1 0 -2.579480 -0.791996 -1.080628 14 1 0 -3.741245 -0.458210 0.212518 15 1 0 -2.928432 0.882645 -0.617130 16 8 0 1.883073 -0.316395 -0.261533 17 8 0 1.871062 -0.356585 1.178738 18 1 0 1.519282 1.462681 -0.404227 19 8 0 -0.390323 1.575826 -0.029220 20 8 0 0.828207 2.155350 -0.560382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9225166 1.4108387 1.0072178 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 515.6902799816 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 = 515.6775731694 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.90D-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) = -497.808639501 A.U. after 20 cycles NFock= 20 Conv=0.46D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, 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 0.72134180D+02 **** Warning!!: The largest beta MO coefficient is 0.69269646D+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 nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 2.19D-01 1.10D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-02 2.36D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.49D-04 3.61D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 7.99D-06 5.67D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.42D-07 6.39D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.38D-09 3.71D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.04D-11 6.08D-07. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.58D-13 4.50D-08. 24 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.34D-14 7.63D-09. 15 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 7.48D-15 4.73D-09. 14 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.24D-14 5.95D-09. 14 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.26D-14 5.75D-09. 14 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-14 5.06D-09. 11 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 7.58D-15 5.49D-09. 11 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.24D-14 5.22D-09. 10 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 9.80D-15 4.79D-09. 10 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 8.73D-15 3.92D-09. 10 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 9.60D-15 4.98D-09. 10 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.32D-14 6.66D-09. 9 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 8.67D-15 4.63D-09. 9 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 7.06D-15 3.78D-09. 8 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 4.59D-15 2.70D-09. 8 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-14 4.79D-09. 8 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 7.98D-15 4.55D-09. 8 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 9.30D-15 3.87D-09. 8 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-14 4.92D-09. 8 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 9.66D-15 5.32D-09. 8 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 4.88D-15 3.58D-09. 8 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D-14 3.97D-09. 8 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 1.24D-14 4.25D-09. 8 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 6.82D-15 3.65D-09. 8 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-14 4.90D-09. 7 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 6.64D-15 3.46D-09. 7 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 8.44D-15 3.89D-09. 7 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 9.12D-15 5.05D-09. 6 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 9.11D-15 4.09D-09. 6 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-14 4.52D-09. 4 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 4.74D-15 2.56D-09. 4 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 1.84D-14 6.50D-09. 3 vectors produced by pass 39 Test12= 7.31D-14 1.59D-09 XBig12= 5.56D-15 3.30D-09. 3 vectors produced by pass 40 Test12= 7.31D-14 1.59D-09 XBig12= 3.54D-15 2.79D-09. 3 vectors produced by pass 41 Test12= 7.31D-14 1.59D-09 XBig12= 1.21D-14 4.89D-09. 3 vectors produced by pass 42 Test12= 7.31D-14 1.59D-09 XBig12= 5.33D-15 3.43D-09. 3 vectors produced by pass 43 Test12= 7.31D-14 1.59D-09 XBig12= 1.21D-14 4.75D-09. 3 vectors produced by pass 44 Test12= 7.31D-14 1.59D-09 XBig12= 6.91D-15 3.89D-09. 3 vectors produced by pass 45 Test12= 7.31D-14 1.59D-09 XBig12= 9.34D-15 4.99D-09. 3 vectors produced by pass 46 Test12= 7.31D-14 1.59D-09 XBig12= 7.79D-15 4.04D-09. 3 vectors produced by pass 47 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-14 4.63D-09. 3 vectors produced by pass 48 Test12= 7.31D-14 1.59D-09 XBig12= 5.23D-15 3.33D-09. 3 vectors produced by pass 49 Test12= 7.31D-14 1.59D-09 XBig12= 6.10D-15 3.46D-09. 3 vectors produced by pass 50 Test12= 7.31D-14 1.59D-09 XBig12= 1.17D-14 5.00D-09. 2 vectors produced by pass 51 Test12= 7.31D-14 1.59D-09 XBig12= 1.54D-15 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 Solved reduced A of dimension 778 with 63 vectors. 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 -- -19.36291 -19.33040 -19.32472 -19.30953 -10.38859 Alpha occ. eigenvalues -- -10.37868 -10.31979 -10.30145 -10.29941 -1.26296 Alpha occ. eigenvalues -- -1.22827 -1.05500 -0.99099 -0.91002 -0.86670 Alpha occ. eigenvalues -- -0.80744 -0.74835 -0.69877 -0.65489 -0.62815 Alpha occ. eigenvalues -- -0.59772 -0.56252 -0.55633 -0.54795 -0.53259 Alpha occ. eigenvalues -- -0.51418 -0.51088 -0.49536 -0.48709 -0.47817 Alpha occ. eigenvalues -- -0.46387 -0.45178 -0.44129 -0.42839 -0.39602 Alpha occ. eigenvalues -- -0.35171 -0.31543 Alpha virt. eigenvalues -- 0.02505 0.03208 0.03776 0.04243 0.05239 Alpha virt. eigenvalues -- 0.05387 0.05719 0.05989 0.06449 0.07157 Alpha virt. eigenvalues -- 0.08131 0.08262 0.09260 0.10233 0.10830 Alpha virt. eigenvalues -- 0.11117 0.11479 0.11511 0.12048 0.12210 Alpha virt. eigenvalues -- 0.12723 0.13785 0.14254 0.14694 0.14836 Alpha virt. eigenvalues -- 0.15264 0.15657 0.16044 0.16999 0.17801 Alpha virt. eigenvalues -- 0.17994 0.18663 0.19119 0.19582 0.20465 Alpha virt. eigenvalues -- 0.20882 0.20981 0.21300 0.21538 0.22579 Alpha virt. eigenvalues -- 0.22997 0.23564 0.23755 0.24812 0.25154 Alpha virt. eigenvalues -- 0.25751 0.26631 0.26757 0.27181 0.28048 Alpha virt. eigenvalues -- 0.28344 0.28539 0.28903 0.29773 0.30203 Alpha virt. eigenvalues -- 0.30695 0.31393 0.31930 0.32276 0.33132 Alpha virt. eigenvalues -- 0.33324 0.33577 0.33907 0.34371 0.35358 Alpha virt. eigenvalues -- 0.35638 0.36055 0.36653 0.37126 0.37541 Alpha virt. eigenvalues -- 0.37769 0.38352 0.38616 0.39066 0.39168 Alpha virt. eigenvalues -- 0.40162 0.40518 0.41119 0.41476 0.42686 Alpha virt. eigenvalues -- 0.43478 0.43720 0.43950 0.44563 0.45220 Alpha virt. eigenvalues -- 0.45659 0.46186 0.46371 0.47170 0.47990 Alpha virt. eigenvalues -- 0.48161 0.48444 0.48610 0.49275 0.50047 Alpha virt. eigenvalues -- 0.50866 0.51063 0.51438 0.52698 0.52952 Alpha virt. eigenvalues -- 0.53365 0.54706 0.54758 0.55357 0.55943 Alpha virt. eigenvalues -- 0.56182 0.56733 0.57356 0.58009 0.58780 Alpha virt. eigenvalues -- 0.59462 0.60320 0.60793 0.60932 0.61447 Alpha virt. eigenvalues -- 0.62154 0.62479 0.63323 0.63693 0.64821 Alpha virt. eigenvalues -- 0.64925 0.65889 0.67413 0.67731 0.68804 Alpha virt. eigenvalues -- 0.70273 0.71195 0.71695 0.72600 0.72760 Alpha virt. eigenvalues -- 0.73418 0.74756 0.75123 0.75479 0.77334 Alpha virt. eigenvalues -- 0.77925 0.78151 0.78557 0.78823 0.79501 Alpha virt. eigenvalues -- 0.80081 0.81460 0.82184 0.82669 0.83093 Alpha virt. eigenvalues -- 0.83652 0.84075 0.84482 0.85139 0.85951 Alpha virt. eigenvalues -- 0.86704 0.87405 0.87856 0.89403 0.89615 Alpha virt. eigenvalues -- 0.89842 0.90850 0.91142 0.91926 0.92288 Alpha virt. eigenvalues -- 0.92756 0.93186 0.94272 0.94630 0.95594 Alpha virt. eigenvalues -- 0.96273 0.97000 0.97126 0.99137 0.99192 Alpha virt. eigenvalues -- 0.99910 1.00831 1.01110 1.01280 1.01785 Alpha virt. eigenvalues -- 1.02150 1.02619 1.03722 1.04615 1.05019 Alpha virt. eigenvalues -- 1.05830 1.06022 1.07058 1.07469 1.08516 Alpha virt. eigenvalues -- 1.09155 1.09561 1.10763 1.11090 1.11485 Alpha virt. eigenvalues -- 1.12873 1.13541 1.13650 1.15401 1.16001 Alpha virt. eigenvalues -- 1.16480 1.17507 1.18017 1.18952 1.19522 Alpha virt. eigenvalues -- 1.20295 1.20790 1.21632 1.22455 1.23290 Alpha virt. eigenvalues -- 1.24029 1.24275 1.24572 1.25649 1.26089 Alpha virt. eigenvalues -- 1.27108 1.28351 1.28894 1.29641 1.30885 Alpha virt. eigenvalues -- 1.31500 1.32147 1.33105 1.33740 1.34945 Alpha virt. eigenvalues -- 1.35986 1.36260 1.36669 1.38031 1.39380 Alpha virt. eigenvalues -- 1.40271 1.40646 1.41612 1.42545 1.43291 Alpha virt. eigenvalues -- 1.43624 1.44897 1.45074 1.46102 1.46616 Alpha virt. eigenvalues -- 1.47353 1.48115 1.49509 1.50660 1.51332 Alpha virt. eigenvalues -- 1.52497 1.53301 1.53431 1.54364 1.55233 Alpha virt. eigenvalues -- 1.55621 1.56366 1.56948 1.57089 1.57817 Alpha virt. eigenvalues -- 1.58950 1.59792 1.60415 1.61115 1.61572 Alpha virt. eigenvalues -- 1.62530 1.62893 1.63875 1.64073 1.65065 Alpha virt. eigenvalues -- 1.66248 1.67079 1.67763 1.68699 1.69359 Alpha virt. eigenvalues -- 1.69811 1.69979 1.71697 1.72559 1.73313 Alpha virt. eigenvalues -- 1.73854 1.74252 1.74642 1.75873 1.76114 Alpha virt. eigenvalues -- 1.78064 1.78689 1.79501 1.79598 1.81612 Alpha virt. eigenvalues -- 1.82897 1.83455 1.83707 1.84896 1.86181 Alpha virt. eigenvalues -- 1.87045 1.87980 1.89331 1.90089 1.91635 Alpha virt. eigenvalues -- 1.92666 1.93485 1.94506 1.94865 1.96357 Alpha virt. eigenvalues -- 1.98077 1.98617 1.99323 2.00530 2.01099 Alpha virt. eigenvalues -- 2.01829 2.02832 2.03588 2.05424 2.06542 Alpha virt. eigenvalues -- 2.07377 2.09522 2.09964 2.11171 2.12481 Alpha virt. eigenvalues -- 2.13320 2.13803 2.13893 2.14923 2.15755 Alpha virt. eigenvalues -- 2.17041 2.18518 2.19611 2.19839 2.20125 Alpha virt. eigenvalues -- 2.21120 2.22726 2.23482 2.24829 2.26219 Alpha virt. eigenvalues -- 2.27080 2.28715 2.29820 2.30814 2.31666 Alpha virt. eigenvalues -- 2.32837 2.35148 2.35586 2.36941 2.37859 Alpha virt. eigenvalues -- 2.38389 2.39902 2.42290 2.42867 2.44099 Alpha virt. eigenvalues -- 2.45933 2.48736 2.49887 2.51330 2.52374 Alpha virt. eigenvalues -- 2.53584 2.54835 2.57689 2.57887 2.59907 Alpha virt. eigenvalues -- 2.62109 2.62528 2.66218 2.66960 2.68570 Alpha virt. eigenvalues -- 2.69237 2.71977 2.73737 2.75693 2.76439 Alpha virt. eigenvalues -- 2.78884 2.79941 2.81806 2.82519 2.84627 Alpha virt. eigenvalues -- 2.88800 2.89294 2.92886 2.94090 2.95635 Alpha virt. eigenvalues -- 2.97361 2.98756 2.99866 3.02429 3.04278 Alpha virt. eigenvalues -- 3.05764 3.07558 3.08903 3.11040 3.12445 Alpha virt. eigenvalues -- 3.13188 3.15849 3.19116 3.19640 3.21103 Alpha virt. eigenvalues -- 3.22832 3.24773 3.25992 3.27107 3.27379 Alpha virt. eigenvalues -- 3.28958 3.31961 3.33998 3.35431 3.36609 Alpha virt. eigenvalues -- 3.37324 3.38394 3.39210 3.41165 3.41636 Alpha virt. eigenvalues -- 3.43553 3.44861 3.45158 3.46364 3.46641 Alpha virt. eigenvalues -- 3.49347 3.51514 3.52270 3.53763 3.54220 Alpha virt. eigenvalues -- 3.54772 3.56474 3.57924 3.59394 3.61528 Alpha virt. eigenvalues -- 3.62481 3.63117 3.64642 3.66154 3.67182 Alpha virt. eigenvalues -- 3.68504 3.69768 3.71668 3.71934 3.73009 Alpha virt. eigenvalues -- 3.74337 3.75842 3.76874 3.77428 3.79671 Alpha virt. eigenvalues -- 3.80910 3.83062 3.83544 3.85593 3.86490 Alpha virt. eigenvalues -- 3.88015 3.88760 3.90662 3.91658 3.93245 Alpha virt. eigenvalues -- 3.95780 3.96789 3.98333 3.98811 3.99406 Alpha virt. eigenvalues -- 3.99819 4.01614 4.03266 4.04088 4.04540 Alpha virt. eigenvalues -- 4.05908 4.06604 4.07923 4.09840 4.11775 Alpha virt. eigenvalues -- 4.12007 4.13813 4.15533 4.17587 4.18473 Alpha virt. eigenvalues -- 4.19888 4.21102 4.22826 4.25399 4.25591 Alpha virt. eigenvalues -- 4.27267 4.28412 4.30283 4.31717 4.33469 Alpha virt. eigenvalues -- 4.34445 4.35807 4.39033 4.39796 4.41288 Alpha virt. eigenvalues -- 4.42447 4.43831 4.45898 4.47113 4.47487 Alpha virt. eigenvalues -- 4.50957 4.51037 4.52769 4.54154 4.57164 Alpha virt. eigenvalues -- 4.58546 4.59191 4.60888 4.62803 4.63648 Alpha virt. eigenvalues -- 4.64282 4.65789 4.67049 4.68138 4.70215 Alpha virt. eigenvalues -- 4.71914 4.73905 4.74820 4.76284 4.77228 Alpha virt. eigenvalues -- 4.79845 4.82366 4.84130 4.85715 4.87055 Alpha virt. eigenvalues -- 4.89709 4.91730 4.92731 4.94981 4.95961 Alpha virt. eigenvalues -- 4.96234 4.97412 4.98758 4.99186 5.01075 Alpha virt. eigenvalues -- 5.02158 5.03159 5.05427 5.07240 5.08071 Alpha virt. eigenvalues -- 5.09421 5.12673 5.15173 5.16674 5.16814 Alpha virt. eigenvalues -- 5.17910 5.20066 5.21093 5.22813 5.25455 Alpha virt. eigenvalues -- 5.26324 5.29096 5.30826 5.32713 5.35730 Alpha virt. eigenvalues -- 5.37197 5.38014 5.39841 5.40496 5.43109 Alpha virt. eigenvalues -- 5.45080 5.47958 5.51606 5.53561 5.57142 Alpha virt. eigenvalues -- 5.57612 5.61367 5.61529 5.65209 5.71976 Alpha virt. eigenvalues -- 5.74646 5.78203 5.83465 5.87097 5.87569 Alpha virt. eigenvalues -- 5.88768 5.92111 5.93648 5.96124 5.97527 Alpha virt. eigenvalues -- 6.00500 6.02730 6.03392 6.08813 6.13051 Alpha virt. eigenvalues -- 6.18820 6.24007 6.27416 6.28406 6.32462 Alpha virt. eigenvalues -- 6.37148 6.41903 6.46673 6.50657 6.51290 Alpha virt. eigenvalues -- 6.53124 6.55588 6.56980 6.58195 6.60779 Alpha virt. eigenvalues -- 6.63389 6.65084 6.66902 6.68183 6.70601 Alpha virt. eigenvalues -- 6.72107 6.73954 6.75773 6.76966 6.83484 Alpha virt. eigenvalues -- 6.86269 6.89230 6.92026 6.92736 6.94663 Alpha virt. eigenvalues -- 6.96805 6.97498 6.99175 7.03010 7.04432 Alpha virt. eigenvalues -- 7.07453 7.08260 7.11729 7.14453 7.23446 Alpha virt. eigenvalues -- 7.27797 7.29176 7.37281 7.40097 7.42893 Alpha virt. eigenvalues -- 7.46021 7.53081 7.57229 7.58102 7.67274 Alpha virt. eigenvalues -- 7.85394 7.92158 7.98998 8.15489 8.34609 Alpha virt. eigenvalues -- 8.45714 14.18443 15.00398 15.37292 15.55602 Alpha virt. eigenvalues -- 16.74305 17.23662 17.62942 18.70166 19.22937 Beta occ. eigenvalues -- -19.35805 -19.33000 -19.32409 -19.29930 -10.38270 Beta occ. eigenvalues -- -10.37824 -10.32000 -10.30143 -10.29890 -1.25508 Beta occ. eigenvalues -- -1.21873 -1.04867 -0.97280 -0.90378 -0.86352 Beta occ. eigenvalues -- -0.79797 -0.74539 -0.69488 -0.64011 -0.61305 Beta occ. eigenvalues -- -0.59494 -0.55409 -0.54535 -0.54250 -0.52369 Beta occ. eigenvalues -- -0.51134 -0.50611 -0.48942 -0.48083 -0.47273 Beta occ. eigenvalues -- -0.45464 -0.44808 -0.42902 -0.41911 -0.36598 Beta occ. eigenvalues -- -0.33913 Beta virt. eigenvalues -- -0.06389 0.02552 0.03256 0.03813 0.04299 Beta virt. eigenvalues -- 0.05376 0.05434 0.05815 0.06017 0.06516 Beta virt. eigenvalues -- 0.07365 0.08271 0.08362 0.09469 0.10317 Beta virt. eigenvalues -- 0.10926 0.11174 0.11529 0.11654 0.12172 Beta virt. eigenvalues -- 0.12428 0.12766 0.13816 0.14274 0.14822 Beta virt. eigenvalues -- 0.14886 0.15303 0.15785 0.16151 0.17047 Beta virt. eigenvalues -- 0.17948 0.18039 0.18992 0.19326 0.19626 Beta virt. eigenvalues -- 0.20581 0.21097 0.21194 0.21382 0.21681 Beta virt. eigenvalues -- 0.22861 0.23144 0.23715 0.23883 0.24932 Beta virt. eigenvalues -- 0.25420 0.25870 0.26711 0.26976 0.27522 Beta virt. eigenvalues -- 0.28156 0.28552 0.28644 0.29102 0.29902 Beta virt. eigenvalues -- 0.30407 0.30872 0.31741 0.32046 0.32341 Beta virt. eigenvalues -- 0.33244 0.33428 0.33755 0.33988 0.34606 Beta virt. eigenvalues -- 0.35447 0.35726 0.36272 0.36720 0.37269 Beta virt. eigenvalues -- 0.37765 0.37908 0.38418 0.38725 0.39143 Beta virt. eigenvalues -- 0.39257 0.40349 0.40577 0.41265 0.41553 Beta virt. eigenvalues -- 0.42800 0.43584 0.43807 0.44059 0.44655 Beta virt. eigenvalues -- 0.45302 0.45930 0.46330 0.46559 0.47224 Beta virt. eigenvalues -- 0.48091 0.48212 0.48488 0.48707 0.49379 Beta virt. eigenvalues -- 0.50116 0.50910 0.51273 0.51510 0.52873 Beta virt. eigenvalues -- 0.53027 0.53485 0.54749 0.54900 0.55442 Beta virt. eigenvalues -- 0.56042 0.56245 0.56809 0.57482 0.58167 Beta virt. eigenvalues -- 0.58944 0.59548 0.60440 0.60866 0.61013 Beta virt. eigenvalues -- 0.61547 0.62218 0.62604 0.63437 0.63760 Beta virt. eigenvalues -- 0.64927 0.65003 0.65948 0.67475 0.67841 Beta virt. eigenvalues -- 0.68876 0.70362 0.71286 0.71796 0.72779 Beta virt. eigenvalues -- 0.72906 0.73537 0.74857 0.75264 0.75532 Beta virt. eigenvalues -- 0.77419 0.78031 0.78248 0.78612 0.78882 Beta virt. eigenvalues -- 0.79604 0.80150 0.81548 0.82243 0.82742 Beta virt. eigenvalues -- 0.83228 0.83722 0.84196 0.84579 0.85236 Beta virt. eigenvalues -- 0.86024 0.86797 0.87466 0.87935 0.89486 Beta virt. eigenvalues -- 0.89729 0.89973 0.90901 0.91200 0.92094 Beta virt. eigenvalues -- 0.92465 0.92822 0.93252 0.94394 0.94716 Beta virt. eigenvalues -- 0.95663 0.96359 0.97076 0.97183 0.99209 Beta virt. eigenvalues -- 0.99291 1.00022 1.00874 1.01332 1.01377 Beta virt. eigenvalues -- 1.01862 1.02401 1.02695 1.03842 1.04799 Beta virt. eigenvalues -- 1.05128 1.05926 1.06131 1.07203 1.07557 Beta virt. eigenvalues -- 1.08635 1.09208 1.09629 1.10824 1.11200 Beta virt. eigenvalues -- 1.11544 1.12932 1.13592 1.13741 1.15532 Beta virt. eigenvalues -- 1.16174 1.16534 1.17561 1.18146 1.19011 Beta virt. eigenvalues -- 1.19565 1.20333 1.20878 1.21712 1.22541 Beta virt. eigenvalues -- 1.23386 1.24168 1.24368 1.24652 1.25725 Beta virt. eigenvalues -- 1.26159 1.27189 1.28442 1.28960 1.29717 Beta virt. eigenvalues -- 1.30972 1.31581 1.32198 1.33182 1.33884 Beta virt. eigenvalues -- 1.35038 1.36072 1.36356 1.36717 1.38206 Beta virt. eigenvalues -- 1.39533 1.40331 1.40736 1.41761 1.42633 Beta virt. eigenvalues -- 1.43349 1.43724 1.45045 1.45275 1.46197 Beta virt. eigenvalues -- 1.46785 1.47439 1.48243 1.49609 1.50767 Beta virt. eigenvalues -- 1.51414 1.52641 1.53411 1.53531 1.54460 Beta virt. eigenvalues -- 1.55305 1.55716 1.56504 1.57049 1.57202 Beta virt. eigenvalues -- 1.57918 1.59074 1.59969 1.60524 1.61272 Beta virt. eigenvalues -- 1.61813 1.62601 1.62979 1.64017 1.64179 Beta virt. eigenvalues -- 1.65210 1.66416 1.67250 1.67930 1.68810 Beta virt. eigenvalues -- 1.69487 1.69915 1.70080 1.71886 1.72759 Beta virt. eigenvalues -- 1.73469 1.74002 1.74354 1.74779 1.76074 Beta virt. eigenvalues -- 1.76317 1.78257 1.78870 1.79621 1.79738 Beta virt. eigenvalues -- 1.81701 1.83022 1.83681 1.84017 1.85046 Beta virt. eigenvalues -- 1.86256 1.87210 1.88147 1.89574 1.90297 Beta virt. eigenvalues -- 1.91810 1.92763 1.93606 1.94679 1.94923 Beta virt. eigenvalues -- 1.96614 1.98326 1.98833 1.99480 2.00816 Beta virt. eigenvalues -- 2.01316 2.01986 2.02978 2.03687 2.05686 Beta virt. eigenvalues -- 2.06675 2.07552 2.09718 2.10180 2.11357 Beta virt. eigenvalues -- 2.12636 2.13456 2.13980 2.14133 2.15063 Beta virt. eigenvalues -- 2.15986 2.17129 2.18699 2.19778 2.20052 Beta virt. eigenvalues -- 2.20314 2.21330 2.22895 2.23674 2.25150 Beta virt. eigenvalues -- 2.26498 2.27259 2.28906 2.30046 2.30935 Beta virt. eigenvalues -- 2.31854 2.33072 2.35405 2.36026 2.37180 Beta virt. eigenvalues -- 2.38062 2.38654 2.40154 2.42490 2.43142 Beta virt. eigenvalues -- 2.44378 2.46140 2.49064 2.50473 2.51488 Beta virt. eigenvalues -- 2.52596 2.53869 2.54996 2.58107 2.58250 Beta virt. eigenvalues -- 2.60309 2.62308 2.62761 2.66483 2.67300 Beta virt. eigenvalues -- 2.68741 2.69462 2.72201 2.73922 2.75973 Beta virt. eigenvalues -- 2.76692 2.79106 2.80163 2.82101 2.82733 Beta virt. eigenvalues -- 2.85013 2.89105 2.89605 2.93177 2.94459 Beta virt. eigenvalues -- 2.95947 2.97630 2.98963 3.00316 3.02860 Beta virt. eigenvalues -- 3.04478 3.06182 3.07756 3.09232 3.11393 Beta virt. eigenvalues -- 3.12798 3.13491 3.16066 3.19404 3.19939 Beta virt. eigenvalues -- 3.21413 3.23049 3.24979 3.26335 3.27452 Beta virt. eigenvalues -- 3.27679 3.29191 3.32210 3.34536 3.35677 Beta virt. eigenvalues -- 3.36893 3.37569 3.38650 3.39446 3.41459 Beta virt. eigenvalues -- 3.42090 3.43777 3.44976 3.45300 3.46636 Beta virt. eigenvalues -- 3.46839 3.49578 3.51723 3.52414 3.53883 Beta virt. eigenvalues -- 3.54381 3.55009 3.56732 3.58206 3.59596 Beta virt. eigenvalues -- 3.61932 3.62773 3.63425 3.64846 3.66449 Beta virt. eigenvalues -- 3.67378 3.68747 3.69929 3.71868 3.72271 Beta virt. eigenvalues -- 3.73252 3.74615 3.76092 3.77120 3.77670 Beta virt. eigenvalues -- 3.79902 3.81129 3.83344 3.83946 3.85885 Beta virt. eigenvalues -- 3.86896 3.88252 3.89076 3.90881 3.92034 Beta virt. eigenvalues -- 3.93489 3.96044 3.97026 3.98431 3.99008 Beta virt. eigenvalues -- 3.99653 4.00102 4.02070 4.03681 4.04348 Beta virt. eigenvalues -- 4.04954 4.06071 4.06845 4.08120 4.10319 Beta virt. eigenvalues -- 4.11952 4.12240 4.13987 4.15752 4.17924 Beta virt. eigenvalues -- 4.18726 4.20190 4.21316 4.23257 4.25668 Beta virt. eigenvalues -- 4.25936 4.27641 4.28618 4.30529 4.32015 Beta virt. eigenvalues -- 4.33728 4.34729 4.36175 4.39270 4.40515 Beta virt. eigenvalues -- 4.41445 4.42765 4.44181 4.46068 4.47453 Beta virt. eigenvalues -- 4.47778 4.51151 4.51525 4.52982 4.54358 Beta virt. eigenvalues -- 4.57426 4.58961 4.59325 4.61184 4.62965 Beta virt. eigenvalues -- 4.63896 4.64491 4.65959 4.67173 4.68318 Beta virt. eigenvalues -- 4.70425 4.72081 4.74270 4.74992 4.76569 Beta virt. eigenvalues -- 4.77420 4.80065 4.82699 4.84314 4.85860 Beta virt. eigenvalues -- 4.87256 4.89936 4.91850 4.92938 4.95190 Beta virt. eigenvalues -- 4.96216 4.96475 4.97529 4.98880 4.99263 Beta virt. eigenvalues -- 5.01230 5.02334 5.03333 5.05540 5.07426 Beta virt. eigenvalues -- 5.08243 5.09593 5.12847 5.15323 5.16855 Beta virt. eigenvalues -- 5.17005 5.18129 5.20175 5.21182 5.22991 Beta virt. eigenvalues -- 5.25630 5.26505 5.29302 5.30962 5.32971 Beta virt. eigenvalues -- 5.35902 5.37355 5.38214 5.40035 5.40745 Beta virt. eigenvalues -- 5.43416 5.45264 5.48130 5.51699 5.53669 Beta virt. eigenvalues -- 5.57324 5.57833 5.61615 5.61767 5.65476 Beta virt. eigenvalues -- 5.72528 5.74810 5.78396 5.83651 5.87627 Beta virt. eigenvalues -- 5.87739 5.89301 5.92195 5.93719 5.96263 Beta virt. eigenvalues -- 5.97664 6.00763 6.02907 6.03602 6.09197 Beta virt. eigenvalues -- 6.13209 6.20043 6.24395 6.27921 6.29023 Beta virt. eigenvalues -- 6.33046 6.37564 6.42093 6.47443 6.50844 Beta virt. eigenvalues -- 6.51591 6.53295 6.55741 6.57191 6.58828 Beta virt. eigenvalues -- 6.61600 6.64686 6.65898 6.67649 6.68674 Beta virt. eigenvalues -- 6.71105 6.72310 6.75051 6.76180 6.77988 Beta virt. eigenvalues -- 6.84291 6.86703 6.89665 6.92753 6.93226 Beta virt. eigenvalues -- 6.95538 6.97601 6.98290 6.99997 7.03700 Beta virt. eigenvalues -- 7.05712 7.08394 7.09594 7.12774 7.15712 Beta virt. eigenvalues -- 7.24904 7.28611 7.30415 7.37993 7.40680 Beta virt. eigenvalues -- 7.43726 7.47135 7.53941 7.57680 7.59036 Beta virt. eigenvalues -- 7.68288 7.86243 7.93823 7.99380 8.15832 Beta virt. eigenvalues -- 8.35182 8.45993 14.19714 15.00639 15.37760 Beta virt. eigenvalues -- 15.55784 16.74583 17.23798 17.63170 18.70241 Beta virt. eigenvalues -- 19.23324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.331294 0.284302 0.581120 0.292446 -0.301738 -0.203780 2 H 0.284302 0.421998 -0.031012 -0.035200 0.093723 -0.010986 3 H 0.581120 -0.031012 0.612383 -0.086168 -0.129339 -0.099691 4 H 0.292446 -0.035200 -0.086168 0.484099 0.014882 0.048619 5 C -0.301738 0.093723 -0.129339 0.014882 6.099234 0.217261 6 H -0.203780 -0.010986 -0.099691 0.048619 0.217261 0.918411 7 C 0.059734 -0.042118 0.016172 -0.053538 -0.268355 -0.255084 8 H -0.066705 -0.012692 -0.001519 -0.014292 -0.138889 0.025946 9 C 0.039534 0.005958 0.010262 0.003042 0.046085 -0.037991 10 H 0.017910 0.005717 0.000920 0.002191 0.024954 -0.003169 11 H 0.013582 -0.003392 0.001212 -0.003332 0.004553 0.012382 12 C -0.029792 -0.000664 0.001100 -0.005028 -0.044589 0.002095 13 H 0.005197 0.000454 0.001623 0.000893 -0.003541 0.000493 14 H -0.003941 0.000337 0.000131 -0.000854 -0.000654 -0.002457 15 H -0.002491 -0.001793 0.000187 -0.000209 -0.002816 0.000862 16 O 0.063599 -0.008509 0.016659 0.002717 -0.342628 -0.087751 17 O 0.000153 -0.007086 -0.007544 0.026476 -0.071800 0.025994 18 H 0.007423 0.001247 0.001795 -0.002730 -0.011179 -0.047861 19 O -0.009682 0.004241 -0.004023 0.001415 0.049455 0.068849 20 O 0.000659 -0.000376 0.001772 -0.000374 0.054735 -0.001855 7 8 9 10 11 12 1 C 0.059734 -0.066705 0.039534 0.017910 0.013582 -0.029792 2 H -0.042118 -0.012692 0.005958 0.005717 -0.003392 -0.000664 3 H 0.016172 -0.001519 0.010262 0.000920 0.001212 0.001100 4 H -0.053538 -0.014292 0.003042 0.002191 -0.003332 -0.005028 5 C -0.268355 -0.138889 0.046085 0.024954 0.004553 -0.044589 6 H -0.255084 0.025946 -0.037991 -0.003169 0.012382 0.002095 7 C 7.317742 0.353959 -0.903194 -0.304064 -0.071489 0.108647 8 H 0.353959 0.745009 -0.304001 -0.115254 -0.000470 0.028409 9 C -0.903194 -0.304001 6.391951 0.588990 0.447822 -0.004223 10 H -0.304064 -0.115254 0.588990 0.743491 -0.050181 -0.152326 11 H -0.071489 -0.000470 0.447822 -0.050181 0.511079 -0.022540 12 C 0.108647 0.028409 -0.004223 -0.152326 -0.022540 5.858564 13 H -0.006369 0.001523 0.013417 0.004627 -0.007368 0.336951 14 H 0.017719 0.003570 -0.060242 -0.026139 -0.013973 0.439077 15 H 0.026589 0.004496 -0.002601 -0.017357 0.002118 0.422543 16 O 0.127888 0.010378 -0.018205 0.001027 -0.000400 0.002990 17 O -0.198423 0.079500 0.031968 -0.002166 0.007317 -0.001078 18 H 0.008398 -0.011022 0.027542 0.001937 0.001336 -0.000191 19 O -0.381801 0.048224 0.025786 0.005677 0.001887 0.010665 20 O -0.147784 0.012102 0.004220 -0.001695 0.002915 -0.010017 13 14 15 16 17 18 1 C 0.005197 -0.003941 -0.002491 0.063599 0.000153 0.007423 2 H 0.000454 0.000337 -0.001793 -0.008509 -0.007086 0.001247 3 H 0.001623 0.000131 0.000187 0.016659 -0.007544 0.001795 4 H 0.000893 -0.000854 -0.000209 0.002717 0.026476 -0.002730 5 C -0.003541 -0.000654 -0.002816 -0.342628 -0.071800 -0.011179 6 H 0.000493 -0.002457 0.000862 -0.087751 0.025994 -0.047861 7 C -0.006369 0.017719 0.026589 0.127888 -0.198423 0.008398 8 H 0.001523 0.003570 0.004496 0.010378 0.079500 -0.011022 9 C 0.013417 -0.060242 -0.002601 -0.018205 0.031968 0.027542 10 H 0.004627 -0.026139 -0.017357 0.001027 -0.002166 0.001937 11 H -0.007368 -0.013973 0.002118 -0.000400 0.007317 0.001336 12 C 0.336951 0.439077 0.422543 0.002990 -0.001078 -0.000191 13 H 0.369416 -0.016654 0.004893 -0.000427 -0.000518 -0.000383 14 H -0.016654 0.405633 0.000665 -0.000158 0.000035 -0.000112 15 H 0.004893 0.000665 0.364829 -0.000461 -0.000684 -0.000589 16 O -0.000427 -0.000158 -0.000461 8.881205 -0.156747 0.036088 17 O -0.000518 0.000035 -0.000684 -0.156747 8.777402 0.009377 18 H -0.000383 -0.000112 -0.000589 0.036088 0.009377 0.556025 19 O 0.002419 0.000814 -0.010551 0.029944 0.008871 0.031309 20 O -0.001835 -0.000904 -0.000033 -0.028595 0.006604 0.102528 19 20 1 C -0.009682 0.000659 2 H 0.004241 -0.000376 3 H -0.004023 0.001772 4 H 0.001415 -0.000374 5 C 0.049455 0.054735 6 H 0.068849 -0.001855 7 C -0.381801 -0.147784 8 H 0.048224 0.012102 9 C 0.025786 0.004220 10 H 0.005677 -0.001695 11 H 0.001887 0.002915 12 C 0.010665 -0.010017 13 H 0.002419 -0.001835 14 H 0.000814 -0.000904 15 H -0.010551 -0.000033 16 O 0.029944 -0.028595 17 O 0.008871 0.006604 18 H 0.031309 0.102528 19 O 8.863180 -0.250402 20 O -0.250402 8.739083 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.010503 -0.001092 0.001919 -0.002605 -0.006195 -0.004034 2 H -0.001092 0.004993 -0.005379 0.002409 -0.004736 0.002985 3 H 0.001919 -0.005379 0.010214 -0.000534 0.002826 -0.001187 4 H -0.002605 0.002409 -0.000534 -0.000981 0.001162 -0.000797 5 C -0.006195 -0.004736 0.002826 0.001162 0.032445 -0.000137 6 H -0.004034 0.002985 -0.001187 -0.000797 -0.000137 0.000938 7 C 0.018617 0.006462 -0.011398 0.013027 -0.096298 0.025526 8 H 0.002018 -0.001238 0.001881 -0.002118 0.003294 -0.000959 9 C -0.008371 -0.004530 0.003716 -0.005035 0.052638 -0.008621 10 H -0.001326 -0.000013 0.000083 -0.000458 0.003639 -0.000658 11 H -0.000229 -0.000252 0.000382 -0.000884 0.000865 -0.000227 12 C 0.001170 0.000325 -0.000363 0.000529 -0.004665 0.001565 13 H 0.000773 0.001041 -0.000465 0.000356 -0.002427 0.000655 14 H -0.000454 -0.000372 0.000093 -0.000056 0.001239 0.000008 15 H 0.000493 0.000284 -0.000138 0.000100 -0.001242 0.000442 16 O 0.000647 0.000021 0.002609 -0.001126 -0.001238 -0.002024 17 O -0.004366 -0.000369 -0.001006 -0.001602 0.031010 -0.001179 18 H 0.000143 -0.000046 0.000039 -0.000040 -0.001508 -0.000864 19 O -0.000939 0.000287 0.000002 -0.000082 0.002312 0.000310 20 O -0.000845 -0.000255 0.000350 -0.000280 0.003501 -0.002879 7 8 9 10 11 12 1 C 0.018617 0.002018 -0.008371 -0.001326 -0.000229 0.001170 2 H 0.006462 -0.001238 -0.004530 -0.000013 -0.000252 0.000325 3 H -0.011398 0.001881 0.003716 0.000083 0.000382 -0.000363 4 H 0.013027 -0.002118 -0.005035 -0.000458 -0.000884 0.000529 5 C -0.096298 0.003294 0.052638 0.003639 0.000865 -0.004665 6 H 0.025526 -0.000959 -0.008621 -0.000658 -0.000227 0.001565 7 C 0.959853 -0.009258 -0.177526 -0.028747 -0.006704 0.011516 8 H -0.009258 -0.065283 0.020125 0.003029 0.003708 -0.002665 9 C -0.177526 0.020125 0.067625 0.016560 -0.004484 -0.011196 10 H -0.028747 0.003029 0.016560 0.010433 -0.000997 -0.001690 11 H -0.006704 0.003708 -0.004484 -0.000997 0.002924 0.001067 12 C 0.011516 -0.002665 -0.011196 -0.001690 0.001067 0.035509 13 H 0.002954 -0.000874 -0.002722 -0.000292 -0.000049 -0.002055 14 H -0.002837 0.000274 0.001156 -0.000244 0.000105 0.003310 15 H 0.002691 -0.000545 -0.001632 0.000064 0.000110 -0.001344 16 O 0.007051 -0.001801 -0.002371 -0.000108 0.000061 0.000594 17 O -0.133103 -0.037534 0.020074 0.001037 0.001254 -0.001759 18 H 0.009037 0.001153 -0.000304 -0.000003 -0.000066 0.000011 19 O -0.105313 0.002067 0.011497 0.003731 0.000278 0.002335 20 O -0.006789 0.001954 0.005442 0.000467 -0.000141 -0.000316 13 14 15 16 17 18 1 C 0.000773 -0.000454 0.000493 0.000647 -0.004366 0.000143 2 H 0.001041 -0.000372 0.000284 0.000021 -0.000369 -0.000046 3 H -0.000465 0.000093 -0.000138 0.002609 -0.001006 0.000039 4 H 0.000356 -0.000056 0.000100 -0.001126 -0.001602 -0.000040 5 C -0.002427 0.001239 -0.001242 -0.001238 0.031010 -0.001508 6 H 0.000655 0.000008 0.000442 -0.002024 -0.001179 -0.000864 7 C 0.002954 -0.002837 0.002691 0.007051 -0.133103 0.009037 8 H -0.000874 0.000274 -0.000545 -0.001801 -0.037534 0.001153 9 C -0.002722 0.001156 -0.001632 -0.002371 0.020074 -0.000304 10 H -0.000292 -0.000244 0.000064 -0.000108 0.001037 -0.000003 11 H -0.000049 0.000105 0.000110 0.000061 0.001254 -0.000066 12 C -0.002055 0.003310 -0.001344 0.000594 -0.001759 0.000011 13 H 0.002979 -0.002231 0.000987 0.000178 -0.000414 -0.000029 14 H -0.002231 0.003142 -0.001130 -0.000066 0.000227 0.000016 15 H 0.000987 -0.001130 -0.000778 0.000104 -0.000424 0.000001 16 O 0.000178 -0.000066 0.000104 0.011960 -0.016846 0.001140 17 O -0.000414 0.000227 -0.000424 -0.016846 0.522242 -0.002746 18 H -0.000029 0.000016 0.000001 0.001140 -0.002746 -0.000214 19 O 0.001194 -0.000169 0.000607 0.000089 0.012796 -0.003412 20 O -0.000267 0.000115 -0.000142 -0.002432 0.001696 0.000932 19 20 1 C -0.000939 -0.000845 2 H 0.000287 -0.000255 3 H 0.000002 0.000350 4 H -0.000082 -0.000280 5 C 0.002312 0.003501 6 H 0.000310 -0.002879 7 C -0.105313 -0.006789 8 H 0.002067 0.001954 9 C 0.011497 0.005442 10 H 0.003731 0.000467 11 H 0.000278 -0.000141 12 C 0.002335 -0.000316 13 H 0.001194 -0.000267 14 H -0.000169 0.000115 15 H 0.000607 -0.000142 16 O 0.000089 -0.002432 17 O 0.012796 0.001696 18 H -0.003412 0.000932 19 O 0.249962 -0.017771 20 O -0.017771 0.031812 Mulliken charges and spin densities: 1 2 1 C -1.078823 0.005827 2 H 0.335851 0.000524 3 H 0.113960 0.003643 4 H 0.324943 0.000989 5 C 0.710648 0.016485 6 H 0.429711 0.008863 7 C 0.595371 0.478761 8 H 0.351727 -0.082771 9 C -0.306120 -0.027957 10 H 0.274911 0.004508 11 H 0.166940 -0.003280 12 C -0.940591 0.031881 13 H 0.295186 -0.000710 14 H 0.258106 0.002126 15 H 0.212403 -0.001492 16 O -0.528614 -0.003557 17 O -0.527650 0.388987 18 H 0.289063 0.003241 19 O -0.496277 0.159781 20 O -0.480745 0.014151 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.304070 0.010982 5 C 1.140359 0.025348 7 C 0.595371 0.478761 9 C 0.135731 -0.026729 12 C -0.174896 0.031805 16 O -0.528614 -0.003557 17 O -0.175923 0.306216 19 O -0.496277 0.159781 20 O -0.191682 0.017392 APT charges: 1 1 C -2.322799 2 H 0.648976 3 H 0.615140 4 H 0.622782 5 C 0.470625 6 H 0.691201 7 C 0.037459 8 H 0.523446 9 C -0.951912 10 H 0.607572 11 H 0.523673 12 C -2.101154 13 H 0.412916 14 H 0.983041 15 H 0.503763 16 O -0.283976 17 O -0.587733 18 H 0.497895 19 O -0.097912 20 O -0.793003 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.435901 5 C 1.161826 7 C 0.037459 9 C 0.179333 12 C -0.201434 16 O -0.283976 17 O -0.064287 19 O -0.097912 20 O -0.295108 Electronic spatial extent (au): = 1268.4065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1720 Y= -2.4213 Z= -0.7625 Tot= 4.0627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5789 YY= -58.6518 ZZ= -54.3477 XY= 1.6249 XZ= -3.7652 YZ= 2.2119 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7194 YY= -1.7924 ZZ= 2.5118 XY= 1.6249 XZ= -3.7652 YZ= 2.2119 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9064 YYY= -7.3530 ZZZ= -1.0459 XYY= 4.2499 XXY= 8.4617 XXZ= -3.8542 XZZ= 0.6853 YZZ= 1.8394 YYZ= 0.9486 XYZ= 1.5306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -830.7325 YYYY= -582.7051 ZZZZ= -209.2025 XXXY= 14.2733 XXXZ= -17.2551 YYYX= -9.7678 YYYZ= 1.9874 ZZZX= -5.1408 ZZZY= -0.3888 XXYY= -224.9524 XXZZ= -178.8231 YYZZ= -128.3852 XXYZ= -1.6958 YYXZ= -1.3901 ZZXY= -1.1117 N-N= 5.156775731694D+02 E-N=-2.197479338102D+03 KE= 4.946166624040D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 105.776 -3.079 93.900 2.331 -5.907 92.608 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00012 0.13763 0.04911 0.04591 2 H(1) 0.00031 1.40469 0.50123 0.46856 3 H(1) 0.00133 5.92424 2.11391 1.97611 4 H(1) -0.00016 -0.71959 -0.25677 -0.24003 5 C(13) -0.01348 -15.15524 -5.40777 -5.05524 6 H(1) 0.00236 10.53718 3.75993 3.51483 7 C(13) 0.05244 58.95068 21.03507 19.66383 8 H(1) -0.00777 -34.72892 -12.39214 -11.58432 9 C(13) -0.00640 -7.19584 -2.56765 -2.40027 10 H(1) 0.00369 16.50661 5.88997 5.50601 11 H(1) 0.00093 4.15656 1.48316 1.38648 12 C(13) 0.01715 19.27819 6.87894 6.43051 13 H(1) -0.00042 -1.88722 -0.67341 -0.62951 14 H(1) 0.00050 2.24652 0.80162 0.74936 15 H(1) -0.00046 -2.07660 -0.74098 -0.69268 16 O(17) 0.05132 -31.10965 -11.10070 -10.37706 17 O(17) 0.04405 -26.70197 -9.52793 -8.90682 18 H(1) -0.00006 -0.27576 -0.09840 -0.09198 19 O(17) 0.02570 -15.57942 -5.55912 -5.19674 20 O(17) 0.01378 -8.35437 -2.98105 -2.78672 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004505 0.010052 -0.005547 2 Atom -0.001747 0.004093 -0.002347 3 Atom -0.002372 0.002664 -0.000292 4 Atom -0.002996 0.007664 -0.004668 5 Atom 0.050439 -0.030581 -0.019858 6 Atom -0.004536 -0.005870 0.010406 7 Atom -0.040747 -0.280822 0.321569 8 Atom 0.115587 -0.075150 -0.040436 9 Atom 0.017690 -0.009193 -0.008497 10 Atom 0.007150 -0.005998 -0.001152 11 Atom 0.002954 0.001004 -0.003959 12 Atom 0.022471 -0.020143 -0.002327 13 Atom 0.002158 -0.002563 0.000404 14 Atom 0.004795 -0.002915 -0.001879 15 Atom 0.004971 -0.001207 -0.003764 16 Atom -0.030264 0.137872 -0.107607 17 Atom 1.077504 -0.262792 -0.814711 18 Atom 0.004941 0.000458 -0.005399 19 Atom -0.293764 -0.452333 0.746097 20 Atom -0.045779 0.026465 0.019314 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002690 0.001501 0.003341 2 Atom 0.002894 0.001385 0.003442 3 Atom -0.000659 -0.000284 0.003473 4 Atom 0.001390 0.000963 0.000993 5 Atom -0.040939 -0.040822 0.019165 6 Atom -0.004312 -0.001440 0.000929 7 Atom 0.041711 0.383293 0.061966 8 Atom -0.055715 0.073788 -0.019112 9 Atom 0.005331 0.003272 0.000437 10 Atom -0.001540 -0.008590 0.000026 11 Atom 0.008433 -0.003849 -0.004086 12 Atom -0.003804 0.027647 -0.003444 13 Atom 0.002401 0.003657 0.003449 14 Atom 0.002092 -0.000777 -0.001017 15 Atom -0.000868 0.003419 -0.001783 16 Atom -0.056966 -0.011914 0.057364 17 Atom -1.096340 -0.262663 0.152958 18 Atom 0.000322 -0.001358 -0.007925 19 Atom 0.032766 0.383564 0.068396 20 Atom 0.039464 0.084209 0.117931 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0077 -1.027 -0.366 -0.342 -0.5750 -0.2352 0.7836 1 C(13) Bbb -0.0034 -0.462 -0.165 -0.154 0.8043 0.0132 0.5941 Bcc 0.0111 1.488 0.531 0.496 -0.1501 0.9718 0.1816 Baa -0.0039 -2.056 -0.734 -0.686 -0.1158 -0.3589 0.9262 2 H(1) Bbb -0.0029 -1.567 -0.559 -0.523 0.9290 -0.3692 -0.0269 Bcc 0.0068 3.623 1.293 1.209 0.3516 0.8573 0.3762 Baa -0.0027 -1.419 -0.506 -0.473 -0.4928 -0.5173 0.6997 3 H(1) Bbb -0.0024 -1.263 -0.451 -0.421 0.8650 -0.2034 0.4588 Bcc 0.0050 2.682 0.957 0.895 -0.0950 0.8313 0.5477 Baa -0.0051 -2.730 -0.974 -0.911 -0.3979 -0.0280 0.9170 4 H(1) Bbb -0.0028 -1.506 -0.538 -0.502 0.9077 -0.1571 0.3891 Bcc 0.0079 4.236 1.512 1.413 0.1332 0.9872 0.0880 Baa -0.0480 -6.445 -2.300 -2.150 0.3123 0.9324 -0.1818 5 C(13) Bbb -0.0386 -5.175 -1.847 -1.726 0.4289 0.0324 0.9028 Bcc 0.0866 11.620 4.146 3.876 0.8476 -0.3599 -0.3898 Baa -0.0096 -5.105 -1.822 -1.703 0.6525 0.7577 0.0118 6 H(1) Bbb -0.0011 -0.582 -0.208 -0.194 0.7485 -0.6469 0.1460 Bcc 0.0107 5.687 2.029 1.897 -0.1183 0.0864 0.9892 Baa -0.2883 -38.684 -13.803 -12.903 -0.3811 0.9128 0.1468 7 C(13) Bbb -0.2826 -37.926 -13.533 -12.651 0.7552 0.3990 -0.5200 Bcc 0.5709 76.610 27.336 25.554 0.5332 0.0873 0.8414 Baa -0.0903 -48.159 -17.184 -16.064 0.2729 0.9614 -0.0353 8 H(1) Bbb -0.0694 -37.047 -13.219 -12.357 -0.3336 0.1290 0.9339 Bcc 0.1597 85.206 30.404 28.422 0.9024 -0.2430 0.3559 Baa -0.0102 -1.374 -0.490 -0.458 -0.2009 0.9704 0.1340 9 C(13) Bbb -0.0089 -1.190 -0.425 -0.397 -0.0902 -0.1545 0.9839 Bcc 0.0191 2.563 0.915 0.855 0.9754 0.1856 0.1186 Baa -0.0071 -3.811 -1.360 -1.271 0.4581 0.6016 0.6544 10 H(1) Bbb -0.0055 -2.929 -1.045 -0.977 -0.2712 0.7957 -0.5417 Bcc 0.0126 6.740 2.405 2.248 0.8465 -0.0707 -0.5276 Baa -0.0068 -3.604 -1.286 -1.202 -0.4815 0.7564 0.4427 11 H(1) Bbb -0.0056 -3.003 -1.072 -1.002 0.5264 -0.1542 0.8361 Bcc 0.0124 6.607 2.358 2.204 0.7007 0.6356 -0.3239 Baa -0.0212 -2.849 -1.017 -0.950 -0.2904 0.7721 0.5653 12 C(13) Bbb -0.0196 -2.625 -0.937 -0.876 0.4657 0.6301 -0.6213 Bcc 0.0408 5.474 1.953 1.826 0.8359 -0.0828 0.5426 Baa -0.0048 -2.579 -0.920 -0.860 0.0013 0.8348 -0.5506 13 H(1) Bbb -0.0020 -1.049 -0.374 -0.350 0.7277 -0.3785 -0.5721 Bcc 0.0068 3.628 1.295 1.210 0.6859 0.3999 0.6079 Baa -0.0038 -2.025 -0.723 -0.676 -0.1822 0.8973 0.4021 14 H(1) Bbb -0.0017 -0.890 -0.318 -0.297 0.2254 -0.3599 0.9054 Bcc 0.0055 2.916 1.040 0.973 0.9571 0.2556 -0.1367 Baa -0.0054 -2.897 -1.034 -0.966 -0.2705 0.3269 0.9055 15 H(1) Bbb -0.0010 -0.526 -0.188 -0.175 0.2792 0.9268 -0.2512 Bcc 0.0064 3.422 1.221 1.142 0.9214 -0.1849 0.3419 Baa -0.1204 8.709 3.108 2.905 -0.0093 -0.2188 0.9757 16 O(17) Bbb -0.0474 3.427 1.223 1.143 0.9594 0.2732 0.0704 Bcc 0.1677 -12.136 -4.330 -4.048 -0.2820 0.9367 0.2074 Baa -0.8785 63.565 22.681 21.203 0.4634 0.8687 -0.1749 17 O(17) Bbb -0.8501 61.516 21.951 20.520 0.1880 0.0964 0.9774 Bcc 1.7286 -125.081 -44.632 -41.722 0.8660 -0.4859 -0.1187 Baa -0.0110 -5.855 -2.089 -1.953 0.0586 0.5676 0.8212 18 H(1) Bbb 0.0043 2.314 0.826 0.772 0.8434 -0.4682 0.2635 Bcc 0.0066 3.541 1.263 1.181 0.5341 0.6772 -0.5062 Baa -0.4590 33.214 11.852 11.079 -0.2468 0.9688 0.0236 19 O(17) Bbb -0.4175 30.211 10.780 10.077 0.9173 0.2414 -0.3166 Bcc 0.8765 -63.425 -22.632 -21.156 0.3124 0.0565 0.9483 Baa -0.1194 8.643 3.084 2.883 -0.5828 -0.4096 0.7018 20 O(17) Bbb -0.0562 4.067 1.451 1.357 0.7230 -0.6557 0.2177 Bcc 0.1757 -12.710 -4.535 -4.240 0.3710 0.6343 0.6783 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062876 0.001169489 -0.000259718 2 1 0.003094290 0.001511343 0.001259701 3 1 -0.002504463 0.002353274 0.002285910 4 1 -0.000605072 0.001893275 -0.002862276 5 6 0.007671153 0.001234496 0.004765209 6 1 -0.000749234 -0.000602963 0.003596373 7 6 -0.004083770 0.007773391 -0.008460063 8 1 0.011101483 -0.004461678 0.000149739 9 6 0.000704479 -0.000249137 0.000110502 10 1 0.001353952 -0.002172725 -0.003292520 11 1 -0.000137128 0.003236350 -0.001715810 12 6 0.001185601 -0.000143044 0.000319654 13 1 0.000023786 0.002142929 0.003084673 14 1 0.003971518 0.001198367 -0.001436218 15 1 0.000930107 -0.003540160 0.001540577 16 8 -0.009109356 -0.003000290 0.012767256 17 8 -0.012100643 0.004349524 -0.016330580 18 1 -0.008125961 0.006204988 -0.001495800 19 8 0.013204220 -0.004171902 -0.001322636 20 8 -0.005887838 -0.014725527 0.007296026 ------------------------------------------------------------------- Cartesian Forces: Max 0.016330580 RMS 0.005487807 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017304654 RMS 0.003843087 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07381 0.00201 0.00259 0.00283 0.00334 Eigenvalues --- 0.00671 0.01498 0.02435 0.03044 0.03334 Eigenvalues --- 0.03444 0.03748 0.04379 0.04442 0.04471 Eigenvalues --- 0.04571 0.05525 0.06103 0.06622 0.06954 Eigenvalues --- 0.07170 0.09170 0.11039 0.11907 0.12013 Eigenvalues --- 0.12233 0.13463 0.13920 0.14708 0.14994 Eigenvalues --- 0.15827 0.17718 0.19461 0.20044 0.21833 Eigenvalues --- 0.23047 0.23706 0.26171 0.26826 0.29056 Eigenvalues --- 0.30053 0.32192 0.32661 0.32846 0.32987 Eigenvalues --- 0.33102 0.33239 0.33479 0.33548 0.33798 Eigenvalues --- 0.34036 0.35465 0.40881 0.61465 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.74859 0.58397 0.11862 -0.10996 0.10455 A19 R6 A33 D26 D15 1 0.09208 -0.06921 0.06042 -0.05742 -0.05354 RFO step: Lambda0=8.221787861D-04 Lambda=-4.88468215D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04439966 RMS(Int)= 0.00043573 Iteration 2 RMS(Cart)= 0.00053935 RMS(Int)= 0.00005976 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00005976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06926 -0.00358 0.00000 -0.01118 -0.01118 2.05808 R2 2.06866 -0.00411 0.00000 -0.01187 -0.01187 2.05678 R3 2.06607 -0.00337 0.00000 -0.00978 -0.00978 2.05629 R4 2.87662 -0.00678 0.00000 -0.01700 -0.01700 2.85962 R5 2.07309 -0.00353 0.00000 -0.00982 -0.00982 2.06328 R6 2.94125 -0.00873 0.00000 -0.00858 -0.00843 2.93282 R7 2.74033 -0.01010 0.00000 -0.04098 -0.04101 2.69932 R8 2.52872 -0.00137 0.00000 -0.08063 -0.08059 2.44813 R9 2.86580 -0.00783 0.00000 -0.01962 -0.01962 2.84618 R10 2.60207 -0.01334 0.00000 -0.02532 -0.02532 2.57675 R11 2.43141 -0.01208 0.00000 0.05255 0.05248 2.48389 R12 2.07251 -0.00414 0.00000 -0.01222 -0.01222 2.06029 R13 2.06975 -0.00364 0.00000 -0.01136 -0.01136 2.05839 R14 2.91225 -0.00686 0.00000 -0.02219 -0.02219 2.89006 R15 2.07133 -0.00367 0.00000 -0.01035 -0.01035 2.06098 R16 2.07050 -0.00437 0.00000 -0.01274 -0.01274 2.05776 R17 2.06767 -0.00394 0.00000 -0.01118 -0.01118 2.05649 R18 2.72287 -0.01450 0.00000 -0.07753 -0.07764 2.64524 R19 1.87241 -0.01024 0.00000 -0.02807 -0.02807 1.84435 R20 2.74030 -0.01730 0.00000 -0.06413 -0.06413 2.67617 A1 1.88821 0.00063 0.00000 0.00318 0.00318 1.89139 A2 1.90519 0.00062 0.00000 -0.00064 -0.00067 1.90452 A3 1.94077 -0.00078 0.00000 -0.00391 -0.00392 1.93685 A4 1.88921 0.00071 0.00000 0.00439 0.00440 1.89360 A5 1.89853 -0.00015 0.00000 0.00265 0.00265 1.90119 A6 1.94048 -0.00095 0.00000 -0.00520 -0.00521 1.93526 A7 1.94575 0.00100 0.00000 0.00059 0.00045 1.94620 A8 2.00820 -0.00206 0.00000 -0.01603 -0.01607 1.99212 A9 1.94787 0.00040 0.00000 0.00830 0.00818 1.95605 A10 1.94124 -0.00004 0.00000 -0.00345 -0.00358 1.93766 A11 1.82586 0.00010 0.00000 0.01344 0.01341 1.83927 A12 1.77988 0.00077 0.00000 0.00029 0.00047 1.78035 A13 1.53114 -0.00142 0.00000 0.00529 0.00535 1.53649 A14 2.12887 -0.00073 0.00000 -0.02180 -0.02192 2.10695 A15 2.01190 0.00037 0.00000 0.00475 0.00465 2.01655 A16 1.97506 0.00093 0.00000 -0.00355 -0.00365 1.97141 A17 1.91019 -0.00015 0.00000 0.01504 0.01494 1.92513 A18 1.87724 0.00074 0.00000 0.00427 0.00427 1.88151 A19 2.34618 -0.00250 0.00000 -0.02161 -0.02152 2.32465 A20 1.88124 0.00070 0.00000 0.00285 0.00289 1.88413 A21 1.88063 0.00094 0.00000 0.00341 0.00336 1.88399 A22 2.00019 -0.00322 0.00000 -0.01761 -0.01761 1.98257 A23 1.86103 -0.00029 0.00000 0.00243 0.00240 1.86344 A24 1.90892 0.00140 0.00000 0.00954 0.00954 1.91846 A25 1.92628 0.00064 0.00000 0.00063 0.00059 1.92686 A26 1.95200 -0.00095 0.00000 -0.00749 -0.00750 1.94450 A27 1.91855 -0.00024 0.00000 0.00527 0.00528 1.92382 A28 1.93691 -0.00040 0.00000 -0.00143 -0.00145 1.93546 A29 1.88023 0.00064 0.00000 0.00194 0.00195 1.88218 A30 1.88547 0.00055 0.00000 -0.00007 -0.00010 1.88537 A31 1.88859 0.00048 0.00000 0.00208 0.00207 1.89066 A32 1.82459 0.00055 0.00000 0.00476 0.00460 1.82919 A33 1.60498 0.00314 0.00000 0.00685 0.00666 1.61164 A34 2.01469 -0.00680 0.00000 -0.00696 -0.00696 2.00772 A35 1.82242 -0.00242 0.00000 0.01216 0.01216 1.83458 D1 -1.07081 0.00044 0.00000 0.00932 0.00933 -1.06148 D2 1.16051 -0.00049 0.00000 -0.00880 -0.00881 1.15169 D3 -3.10558 -0.00058 0.00000 -0.01317 -0.01314 -3.11872 D4 1.00685 0.00065 0.00000 0.01255 0.01255 1.01940 D5 -3.04501 -0.00028 0.00000 -0.00557 -0.00559 -3.05060 D6 -1.02792 -0.00037 0.00000 -0.00994 -0.00992 -1.03783 D7 3.08557 0.00086 0.00000 0.01649 0.01648 3.10205 D8 -0.96630 -0.00008 0.00000 -0.00163 -0.00166 -0.96796 D9 1.05080 -0.00017 0.00000 -0.00600 -0.00599 1.04481 D10 1.54336 0.00058 0.00000 0.00103 0.00102 1.54438 D11 -0.48224 0.00060 0.00000 0.00744 0.00744 -0.47480 D12 -2.81176 -0.00024 0.00000 0.02100 0.02101 -2.79075 D13 -2.50623 0.00018 0.00000 -0.01499 -0.01497 -2.52120 D14 1.75135 0.00020 0.00000 -0.00858 -0.00855 1.74280 D15 -0.57817 -0.00064 0.00000 0.00498 0.00502 -0.57315 D16 -0.56813 0.00066 0.00000 -0.00086 -0.00084 -0.56897 D17 -2.59373 0.00068 0.00000 0.00555 0.00558 -2.58815 D18 1.35993 -0.00016 0.00000 0.01911 0.01915 1.37908 D19 -1.35486 0.00156 0.00000 0.02199 0.02210 -1.33276 D20 2.82195 0.00008 0.00000 0.00854 0.00858 2.83053 D21 0.79802 -0.00021 0.00000 0.00733 0.00740 0.80542 D22 0.24255 0.00015 0.00000 -0.00656 -0.00646 0.23610 D23 2.40708 -0.00113 0.00000 -0.02911 -0.02909 2.37798 D24 -1.78285 0.00031 0.00000 -0.01554 -0.01555 -1.79840 D25 2.90071 -0.00046 0.00000 0.02872 0.02877 2.92948 D26 0.89836 -0.00094 0.00000 0.02276 0.02282 0.92117 D27 -1.25303 -0.00028 0.00000 0.03139 0.03145 -1.22158 D28 1.11195 0.00114 0.00000 0.03696 0.03687 1.14882 D29 -0.89040 0.00065 0.00000 0.03100 0.03091 -0.85949 D30 -3.04179 0.00132 0.00000 0.03963 0.03955 -3.00224 D31 -1.00005 0.00024 0.00000 0.01737 0.01740 -0.98265 D32 -3.00240 -0.00025 0.00000 0.01141 0.01144 -2.99096 D33 1.12940 0.00042 0.00000 0.02004 0.02008 1.14948 D34 -0.68590 0.00127 0.00000 -0.01128 -0.01142 -0.69732 D35 1.00537 -0.00034 0.00000 0.00471 0.00476 1.01014 D36 -3.12557 0.00118 0.00000 0.01224 0.01232 -3.11325 D37 0.21450 -0.00052 0.00000 0.00830 0.00829 0.22279 D38 1.04742 -0.00021 0.00000 -0.00773 -0.00770 1.03972 D39 3.13518 -0.00019 0.00000 -0.00661 -0.00659 3.12858 D40 -1.05946 0.00001 0.00000 -0.00152 -0.00150 -1.06096 D41 -3.12146 -0.00046 0.00000 -0.00901 -0.00902 -3.13048 D42 -1.03370 -0.00044 0.00000 -0.00789 -0.00791 -1.04161 D43 1.05485 -0.00024 0.00000 -0.00279 -0.00282 1.05203 D44 -1.07927 0.00039 0.00000 0.00000 0.00001 -1.07926 D45 1.00849 0.00041 0.00000 0.00112 0.00111 1.00960 D46 3.09704 0.00061 0.00000 0.00622 0.00621 3.10324 D47 -0.59258 0.00004 0.00000 -0.00947 -0.00939 -0.60197 D48 -0.16501 0.00086 0.00000 0.00510 0.00510 -0.15991 Item Value Threshold Converged? Maximum Force 0.017305 0.000450 NO RMS Force 0.003843 0.000300 NO Maximum Displacement 0.186167 0.001800 NO RMS Displacement 0.044551 0.001200 NO Predicted change in Energy=-2.095647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212662 -2.110047 -0.525852 2 1 0 -0.809651 -2.324603 -0.834003 3 1 0 0.889680 -2.660641 -1.176324 4 1 0 0.357237 -2.456508 0.495480 5 6 0 0.514359 -0.631719 -0.641757 6 1 0 0.410994 -0.281521 -1.670732 7 6 0 -0.298303 0.260352 0.334169 8 1 0 0.643209 0.086082 1.206801 9 6 0 -1.650046 -0.178269 0.833015 10 1 0 -1.933634 0.477958 1.656185 11 1 0 -1.545211 -1.178828 1.250585 12 6 0 -2.735220 -0.161277 -0.244498 13 1 0 -2.480965 -0.819562 -1.076046 14 1 0 -3.683404 -0.499310 0.170743 15 1 0 -2.873559 0.842998 -0.640194 16 8 0 1.860069 -0.327856 -0.271468 17 8 0 1.867767 -0.384881 1.127147 18 1 0 1.487485 1.462717 -0.395797 19 8 0 -0.387632 1.577025 -0.008878 20 8 0 0.799704 2.140833 -0.536023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089089 0.000000 3 H 1.088403 1.765738 0.000000 4 H 1.088144 1.773853 1.766379 0.000000 5 C 1.513244 2.157735 2.131468 2.155887 0.000000 6 H 2.166469 2.522751 2.476649 3.070168 1.091839 7 C 2.572841 2.882377 3.496440 2.799479 1.551980 8 H 2.830272 3.476649 3.644794 2.655658 1.987210 9 C 3.007983 2.844637 4.080419 3.055076 2.658047 10 H 4.008197 3.913914 5.083799 3.899541 3.536183 11 H 2.667024 2.489851 3.743575 2.412874 2.849933 12 C 3.544978 2.955556 4.500558 3.921600 3.307400 13 H 3.037052 2.262083 3.841988 3.633824 3.032467 14 H 4.273061 3.549601 5.234409 4.501429 4.277722 15 H 4.272973 3.785627 5.169612 4.755474 3.694967 16 O 2.440260 3.380954 2.683712 2.716224 1.428419 17 O 2.906540 3.844113 3.382561 2.640519 2.240907 18 H 3.795620 4.451141 4.238948 4.175184 2.322527 19 O 3.771222 4.010191 4.577366 4.132626 2.468334 20 O 4.291235 4.755937 4.844816 4.732369 2.789202 6 7 8 9 10 6 H 0.000000 7 C 2.194620 0.000000 8 H 2.910198 1.295492 0.000000 9 C 3.244579 1.506135 2.338507 0.000000 10 H 4.140346 2.114092 2.644926 1.090260 0.000000 11 H 3.628497 2.113253 2.528062 1.089254 1.749378 12 C 3.456482 2.539920 3.685273 1.529354 2.159573 13 H 3.001094 2.814060 3.973920 2.178576 3.073795 14 H 4.494725 3.473141 4.487280 2.162457 2.494652 15 H 3.621441 2.814393 4.043757 2.170326 2.508001 16 O 2.014921 2.317618 1.958921 3.682820 4.330978 17 O 3.156105 2.395203 1.314418 3.536129 3.933831 18 H 2.413848 2.273229 2.275136 3.747921 4.109067 19 O 2.617968 1.363558 2.182526 2.320243 2.523986 20 O 2.703047 2.345008 2.698875 3.640573 3.878410 11 12 13 14 15 11 H 0.000000 12 C 2.164902 0.000000 13 H 2.533361 1.090622 0.000000 14 H 2.489914 1.088918 1.761506 0.000000 15 H 3.070396 1.088247 1.763009 1.765009 0.000000 16 O 3.825799 4.598387 4.442263 5.563726 4.890204 17 O 3.506282 4.808212 4.894331 5.634120 5.206857 18 H 4.345754 4.526753 4.628189 5.559551 4.411631 19 O 3.243604 2.930594 3.356266 3.899429 2.667806 20 O 4.439679 4.228521 4.451781 5.250536 3.897190 16 17 18 19 20 16 O 0.000000 17 O 1.399799 0.000000 18 H 1.833147 2.424374 0.000000 19 O 2.957987 3.197883 1.918029 0.000000 20 O 2.699776 3.207199 0.975986 1.416167 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191233 -2.111304 -0.516921 2 1 0 -0.833362 -2.315655 -0.824430 3 1 0 0.862157 -2.672226 -1.164878 4 1 0 0.331683 -2.455041 0.505907 5 6 0 0.509560 -0.636966 -0.639002 6 1 0 0.410361 -0.289989 -1.669477 7 6 0 -0.293230 0.268311 0.332926 8 1 0 0.646074 0.087163 1.206535 9 6 0 -1.649927 -0.152967 0.833267 10 1 0 -1.926296 0.509887 1.653578 11 1 0 -1.556441 -1.152864 1.255096 12 6 0 -2.734610 -0.128338 -0.244593 13 1 0 -2.487593 -0.792956 -1.073280 14 1 0 -3.686624 -0.453927 0.171825 15 1 0 -2.861561 0.875744 -0.644573 16 8 0 1.858522 -0.346688 -0.269648 17 8 0 1.865276 -0.397873 1.129198 18 1 0 1.506123 1.447418 -0.401651 19 8 0 -0.367674 1.584441 -0.015714 20 8 0 0.826041 2.132625 -0.544927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9578959 1.4579184 1.0314470 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 521.9049659956 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 = 521.8920474291 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.65D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts105.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000758 -0.002143 0.006093 Ang= -0.75 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.810539502 A.U. after 17 cycles NFock= 17 Conv=0.75D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, 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 6 0.000041959 -0.000223877 -0.000035563 2 1 0.000398844 -0.000207756 0.000056066 3 1 0.000025575 -0.000027971 -0.000004092 4 1 -0.000004395 -0.000002168 -0.000010433 5 6 -0.000893247 -0.000066336 -0.000773446 6 1 -0.000068079 -0.000034136 0.000003292 7 6 -0.000192158 -0.000371186 0.000313877 8 1 0.000196817 0.000123174 0.000041595 9 6 -0.000128314 -0.000208468 -0.000088912 10 1 -0.000056918 0.000177165 -0.000139894 11 1 0.000018881 0.000085882 0.000157557 12 6 -0.000151613 -0.000120483 -0.000020235 13 1 -0.000348879 0.000342291 -0.000011330 14 1 -0.000035343 -0.000032536 -0.000030973 15 1 0.000004452 0.000005391 -0.000014191 16 8 0.000456421 0.000240240 -0.000506325 17 8 0.000855248 -0.000499526 0.001309196 18 1 0.000335317 -0.000067098 0.000032965 19 8 -0.001637183 0.000012468 0.000312643 20 8 0.001182614 0.000874932 -0.000591796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637183 RMS 0.000429307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001804456 RMS 0.000357801 Search for a saddle point. Step number 2 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07595 0.00199 0.00261 0.00297 0.00330 Eigenvalues --- 0.00671 0.01502 0.02430 0.03038 0.03323 Eigenvalues --- 0.03548 0.03746 0.04387 0.04438 0.04471 Eigenvalues --- 0.04573 0.05533 0.06103 0.06621 0.06986 Eigenvalues --- 0.07170 0.09190 0.11045 0.11914 0.12034 Eigenvalues --- 0.12241 0.13561 0.13967 0.14712 0.14994 Eigenvalues --- 0.15837 0.17782 0.19510 0.20496 0.21811 Eigenvalues --- 0.23030 0.23974 0.26272 0.26853 0.29078 Eigenvalues --- 0.30264 0.32575 0.32661 0.32852 0.33098 Eigenvalues --- 0.33130 0.33286 0.33489 0.33567 0.33795 Eigenvalues --- 0.34028 0.35474 0.40879 0.61751 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.74878 0.58006 0.11936 -0.11028 0.10705 A19 R6 A33 D26 D25 1 0.08916 -0.07413 0.06702 -0.06272 -0.05646 RFO step: Lambda0=1.040182484D-07 Lambda=-7.49765234D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01259949 RMS(Int)= 0.00006516 Iteration 2 RMS(Cart)= 0.00007885 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05808 -0.00035 0.00000 -0.00085 -0.00085 2.05723 R2 2.05678 0.00003 0.00000 0.00009 0.00009 2.05688 R3 2.05629 -0.00001 0.00000 -0.00012 -0.00012 2.05617 R4 2.85962 0.00036 0.00000 0.00048 0.00048 2.86010 R5 2.06328 -0.00001 0.00000 -0.00020 -0.00020 2.06308 R6 2.93282 0.00068 0.00000 0.00194 0.00194 2.93476 R7 2.69932 0.00081 0.00000 0.00310 0.00309 2.70241 R8 2.44813 0.00087 0.00000 0.00459 0.00459 2.45272 R9 2.84618 0.00050 0.00000 0.00120 0.00120 2.84738 R10 2.57675 0.00086 0.00000 0.00137 0.00137 2.57812 R11 2.48389 0.00060 0.00000 0.00207 0.00207 2.48596 R12 2.06029 0.00002 0.00000 0.00022 0.00022 2.06051 R13 2.05839 -0.00002 0.00000 -0.00013 -0.00013 2.05826 R14 2.89006 0.00043 0.00000 0.00072 0.00072 2.89078 R15 2.06098 -0.00028 0.00000 -0.00074 -0.00074 2.06023 R16 2.05776 0.00003 0.00000 0.00003 0.00003 2.05779 R17 2.05649 0.00001 0.00000 0.00001 0.00001 2.05649 R18 2.64524 0.00091 0.00000 0.00266 0.00266 2.64790 R19 1.84435 0.00029 0.00000 0.00083 0.00083 1.84518 R20 2.67617 0.00180 0.00000 0.00589 0.00589 2.68205 A1 1.89139 -0.00017 0.00000 -0.00058 -0.00058 1.89082 A2 1.90452 -0.00012 0.00000 -0.00017 -0.00017 1.90435 A3 1.93685 0.00041 0.00000 0.00281 0.00281 1.93966 A4 1.89360 -0.00001 0.00000 -0.00038 -0.00038 1.89323 A5 1.90119 -0.00006 0.00000 -0.00137 -0.00137 1.89982 A6 1.93526 -0.00006 0.00000 -0.00040 -0.00040 1.93486 A7 1.94620 -0.00007 0.00000 0.00144 0.00143 1.94763 A8 1.99212 0.00075 0.00000 0.00269 0.00269 1.99481 A9 1.95605 -0.00055 0.00000 -0.00396 -0.00396 1.95209 A10 1.93766 -0.00026 0.00000 0.00013 0.00013 1.93778 A11 1.83927 0.00022 0.00000 0.00066 0.00067 1.83994 A12 1.78035 -0.00014 0.00000 -0.00146 -0.00146 1.77889 A13 1.53649 -0.00022 0.00000 -0.00146 -0.00147 1.53502 A14 2.10695 0.00051 0.00000 0.00236 0.00236 2.10931 A15 2.01655 0.00004 0.00000 -0.00078 -0.00077 2.01577 A16 1.97141 0.00007 0.00000 0.00234 0.00234 1.97375 A17 1.92513 0.00017 0.00000 0.00078 0.00079 1.92592 A18 1.88151 -0.00048 0.00000 -0.00258 -0.00258 1.87893 A19 2.32465 0.00053 0.00000 0.00136 0.00135 2.32600 A20 1.88413 -0.00021 0.00000 -0.00295 -0.00295 1.88118 A21 1.88399 -0.00023 0.00000 0.00065 0.00063 1.88463 A22 1.98257 0.00068 0.00000 0.00371 0.00370 1.98628 A23 1.86344 0.00012 0.00000 0.00007 0.00008 1.86352 A24 1.91846 -0.00043 0.00000 -0.00456 -0.00455 1.91391 A25 1.92686 0.00005 0.00000 0.00284 0.00283 1.92970 A26 1.94450 0.00057 0.00000 0.00446 0.00446 1.94896 A27 1.92382 -0.00003 0.00000 -0.00086 -0.00087 1.92296 A28 1.93546 -0.00012 0.00000 -0.00135 -0.00135 1.93411 A29 1.88218 -0.00020 0.00000 -0.00036 -0.00037 1.88181 A30 1.88537 -0.00024 0.00000 -0.00171 -0.00171 1.88366 A31 1.89066 0.00000 0.00000 -0.00027 -0.00028 1.89039 A32 1.82919 0.00025 0.00000 -0.00038 -0.00039 1.82879 A33 1.61164 -0.00059 0.00000 -0.00312 -0.00312 1.60852 A34 2.00772 0.00049 0.00000 0.00067 0.00067 2.00839 A35 1.83458 0.00032 0.00000 -0.00064 -0.00064 1.83394 D1 -1.06148 -0.00006 0.00000 0.00739 0.00739 -1.05409 D2 1.15169 0.00014 0.00000 0.01103 0.01103 1.16272 D3 -3.11872 0.00007 0.00000 0.00821 0.00821 -3.11051 D4 1.01940 -0.00006 0.00000 0.00753 0.00753 1.02693 D5 -3.05060 0.00014 0.00000 0.01116 0.01116 -3.03944 D6 -1.03783 0.00007 0.00000 0.00835 0.00834 -1.02949 D7 3.10205 -0.00014 0.00000 0.00596 0.00596 3.10801 D8 -0.96796 0.00006 0.00000 0.00959 0.00960 -0.95836 D9 1.04481 -0.00001 0.00000 0.00678 0.00678 1.05159 D10 1.54438 -0.00032 0.00000 -0.00610 -0.00610 1.53829 D11 -0.47480 -0.00038 0.00000 -0.00852 -0.00852 -0.48332 D12 -2.79075 -0.00023 0.00000 -0.00607 -0.00607 -2.79682 D13 -2.52120 -0.00002 0.00000 -0.00181 -0.00181 -2.52301 D14 1.74280 -0.00009 0.00000 -0.00424 -0.00424 1.73856 D15 -0.57315 0.00006 0.00000 -0.00178 -0.00178 -0.57493 D16 -0.56897 0.00005 0.00000 -0.00174 -0.00174 -0.57071 D17 -2.58815 -0.00001 0.00000 -0.00416 -0.00416 -2.59232 D18 1.37908 0.00014 0.00000 -0.00171 -0.00171 1.37737 D19 -1.33276 -0.00022 0.00000 0.00594 0.00593 -1.32683 D20 2.83053 0.00004 0.00000 0.00601 0.00601 2.83655 D21 0.80542 0.00030 0.00000 0.00622 0.00623 0.81165 D22 0.23610 -0.00011 0.00000 -0.00234 -0.00235 0.23375 D23 2.37798 0.00036 0.00000 0.00011 0.00011 2.37810 D24 -1.79840 -0.00009 0.00000 -0.00105 -0.00105 -1.79945 D25 2.92948 -0.00001 0.00000 -0.00636 -0.00636 2.92312 D26 0.92117 0.00007 0.00000 -0.00528 -0.00527 0.91590 D27 -1.22158 -0.00027 0.00000 -0.01185 -0.01185 -1.23344 D28 1.14882 -0.00007 0.00000 -0.00743 -0.00743 1.14139 D29 -0.85949 0.00002 0.00000 -0.00634 -0.00634 -0.86583 D30 -3.00224 -0.00033 0.00000 -0.01292 -0.01292 -3.01517 D31 -0.98265 0.00002 0.00000 -0.00811 -0.00811 -0.99076 D32 -2.99096 0.00010 0.00000 -0.00703 -0.00703 -2.99798 D33 1.14948 -0.00024 0.00000 -0.01361 -0.01361 1.13587 D34 -0.69732 0.00003 0.00000 -0.00929 -0.00928 -0.70660 D35 1.01014 -0.00012 0.00000 -0.01095 -0.01095 0.99919 D36 -3.11325 -0.00025 0.00000 -0.00926 -0.00926 -3.12251 D37 0.22279 0.00021 0.00000 0.00574 0.00573 0.22852 D38 1.03972 0.00006 0.00000 -0.00998 -0.00998 1.02974 D39 3.12858 0.00015 0.00000 -0.00812 -0.00812 3.12046 D40 -1.06096 0.00006 0.00000 -0.00990 -0.00989 -1.07086 D41 -3.13048 -0.00007 0.00000 -0.01456 -0.01456 3.13814 D42 -1.04161 0.00003 0.00000 -0.01270 -0.01270 -1.05432 D43 1.05203 -0.00007 0.00000 -0.01448 -0.01448 1.03755 D44 -1.07926 -0.00016 0.00000 -0.01553 -0.01554 -1.09480 D45 1.00960 -0.00007 0.00000 -0.01367 -0.01368 0.99592 D46 3.10324 -0.00016 0.00000 -0.01545 -0.01545 3.08779 D47 -0.60197 -0.00020 0.00000 -0.00574 -0.00574 -0.60771 D48 -0.15991 -0.00013 0.00000 0.01352 0.01352 -0.14639 Item Value Threshold Converged? Maximum Force 0.001804 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.050425 0.001800 NO RMS Displacement 0.012586 0.001200 NO Predicted change in Energy=-3.758804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225272 -2.116950 -0.522708 2 1 0 -0.791716 -2.344870 -0.837225 3 1 0 0.913033 -2.663754 -1.165139 4 1 0 0.366055 -2.456698 0.501339 5 6 0 0.515126 -0.636423 -0.643981 6 1 0 0.410219 -0.289556 -1.673818 7 6 0 -0.300549 0.256263 0.330501 8 1 0 0.643554 0.084204 1.204382 9 6 0 -1.653834 -0.180123 0.829043 10 1 0 -1.931721 0.475300 1.654948 11 1 0 -1.552371 -1.182243 1.243511 12 6 0 -2.745686 -0.149630 -0.241949 13 1 0 -2.498827 -0.792878 -1.086870 14 1 0 -3.690505 -0.495021 0.174950 15 1 0 -2.887995 0.860685 -0.620498 16 8 0 1.860837 -0.325506 -0.273230 17 8 0 1.869305 -0.387026 1.126600 18 1 0 1.487145 1.462120 -0.397225 19 8 0 -0.392013 1.572620 -0.016060 20 8 0 0.800212 2.142428 -0.534017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088639 0.000000 3 H 1.088452 1.765045 0.000000 4 H 1.088081 1.773328 1.766127 0.000000 5 C 1.513501 2.159623 2.130730 2.155779 0.000000 6 H 2.167633 2.523659 2.479596 3.070793 1.091736 7 C 2.576159 2.893220 3.498031 2.798876 1.553006 8 H 2.828936 3.482608 3.638478 2.650936 1.988024 9 C 3.018207 2.864581 4.090720 3.061068 2.661278 10 H 4.014295 3.932415 5.089123 3.899641 3.536674 11 H 2.674551 2.501951 3.751625 2.419797 2.852208 12 C 3.574320 2.998571 4.534239 3.944360 3.321369 13 H 3.080935 2.320609 3.891926 3.673997 3.050335 14 H 4.295427 3.584608 5.262301 4.517786 4.286955 15 H 4.309096 3.836266 5.212113 4.780418 3.717946 16 O 2.438561 3.381117 2.676049 2.715936 1.430056 17 O 2.900982 3.843279 3.368978 2.633298 2.242979 18 H 3.797080 4.458697 4.235816 4.173895 2.325853 19 O 3.775005 4.022536 4.579344 4.132527 2.469221 20 O 4.298022 4.770955 4.848756 4.734176 2.795600 6 7 8 9 10 6 H 0.000000 7 C 2.195542 0.000000 8 H 2.911731 1.297922 0.000000 9 C 3.246013 1.506770 2.342806 0.000000 10 H 4.141301 2.112548 2.643484 1.090376 0.000000 11 H 3.627597 2.114224 2.535253 1.089185 1.749467 12 C 3.468366 2.543845 3.692357 1.529737 2.156687 13 H 3.010048 2.818167 3.986686 2.181789 3.073671 14 H 4.502899 3.475691 4.492138 2.162181 2.495043 15 H 3.648391 2.822163 4.050302 2.169701 2.498127 16 O 2.016738 2.318304 1.957798 3.686333 4.329278 17 O 3.159236 2.399137 1.315513 3.541731 3.933263 18 H 2.420295 2.275857 2.274960 3.750526 4.107782 19 O 2.619052 1.364283 2.185694 2.319159 2.523308 20 O 2.713998 2.348763 2.698677 3.643421 3.877414 11 12 13 14 15 11 H 0.000000 12 C 2.167229 0.000000 13 H 2.545203 1.090228 0.000000 14 H 2.487110 1.088936 1.760967 0.000000 15 H 3.071152 1.088250 1.761598 1.764850 0.000000 16 O 3.832034 4.609985 4.459497 5.571983 4.907041 17 O 3.514813 4.819484 4.913730 5.641702 5.219295 18 H 4.350095 4.531965 4.631263 5.564696 4.421926 19 O 3.243797 2.925227 3.343782 3.897650 2.664981 20 O 4.443837 4.232284 4.450318 5.255979 3.905537 16 17 18 19 20 16 O 0.000000 17 O 1.401206 0.000000 18 H 1.830473 2.426403 0.000000 19 O 2.957085 3.203037 1.920607 0.000000 20 O 2.698821 3.209166 0.976426 1.419281 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228821 -2.114293 -0.516292 2 1 0 -0.787845 -2.343284 -0.831073 3 1 0 0.917263 -2.662502 -1.156793 4 1 0 0.368859 -2.451446 0.508714 5 6 0 0.518358 -0.633990 -0.641020 6 1 0 0.414199 -0.289722 -1.671804 7 6 0 -0.298367 0.260891 0.330564 8 1 0 0.645066 0.091280 1.205645 9 6 0 -1.651939 -0.174633 0.829082 10 1 0 -1.930688 0.482768 1.653122 11 1 0 -1.550534 -1.175687 1.246132 12 6 0 -2.742920 -0.147121 -0.242878 13 1 0 -2.495186 -0.792404 -1.085988 14 1 0 -3.687984 -0.491739 0.174106 15 1 0 -2.885203 0.862206 -0.624061 16 8 0 1.863676 -0.321769 -0.269941 17 8 0 1.871013 -0.379795 1.130044 18 1 0 1.489583 1.465437 -0.398701 19 8 0 -0.389917 1.576354 -0.019355 20 8 0 0.802571 2.145207 -0.537753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9570462 1.4526333 1.0277237 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 521.3900607552 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 = 521.3771786130 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 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts105.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000695 0.000369 -0.005835 Ang= -0.67 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 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) = -497.810568803 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, 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 6 -0.000002793 0.000035129 0.000019855 2 1 -0.000155422 0.000075471 -0.000017557 3 1 0.000003690 -0.000014422 -0.000013546 4 1 -0.000005578 -0.000004744 0.000007397 5 6 -0.000083367 0.000034811 0.000024551 6 1 0.000029911 0.000005809 -0.000012691 7 6 0.000030624 -0.000080506 0.000004513 8 1 -0.000124482 0.000016864 -0.000006265 9 6 0.000019266 0.000036603 0.000032533 10 1 0.000007780 -0.000018542 0.000033944 11 1 -0.000000550 -0.000034676 -0.000027638 12 6 0.000023203 -0.000008142 0.000007866 13 1 0.000113901 -0.000113713 -0.000044815 14 1 -0.000015073 -0.000005035 0.000004618 15 1 -0.000003056 0.000007383 -0.000009204 16 8 0.000022400 -0.000024977 0.000030152 17 8 0.000154680 0.000027462 -0.000000448 18 1 0.000001259 -0.000014299 -0.000002241 19 8 0.000040211 0.000098146 -0.000077817 20 8 -0.000056604 -0.000018622 0.000046792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155422 RMS 0.000050115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245945 RMS 0.000081091 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07630 -0.00083 0.00246 0.00301 0.00358 Eigenvalues --- 0.00685 0.01555 0.02452 0.03034 0.03345 Eigenvalues --- 0.03666 0.03746 0.04401 0.04442 0.04472 Eigenvalues --- 0.04577 0.05569 0.06104 0.06624 0.06993 Eigenvalues --- 0.07170 0.09199 0.11053 0.11921 0.12057 Eigenvalues --- 0.12253 0.13627 0.14082 0.14715 0.14996 Eigenvalues --- 0.15850 0.17785 0.19519 0.20542 0.21816 Eigenvalues --- 0.23214 0.23985 0.26275 0.26853 0.29097 Eigenvalues --- 0.30280 0.32582 0.32661 0.32859 0.33100 Eigenvalues --- 0.33133 0.33305 0.33496 0.33573 0.33807 Eigenvalues --- 0.34039 0.35476 0.40881 0.61753 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.74888 0.57780 0.11863 0.11239 -0.11035 A19 R6 A33 D26 D25 1 0.08988 -0.07284 0.06696 -0.05992 -0.05383 RFO step: Lambda0=1.853502204D-07 Lambda=-8.35830356D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07975036 RMS(Int)= 0.00778560 Iteration 2 RMS(Cart)= 0.00953107 RMS(Int)= 0.00014970 Iteration 3 RMS(Cart)= 0.00012881 RMS(Int)= 0.00008517 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05723 0.00014 0.00000 0.00342 0.00342 2.06065 R2 2.05688 0.00002 0.00000 0.00036 0.00036 2.05723 R3 2.05617 0.00001 0.00000 -0.00020 -0.00020 2.05597 R4 2.86010 -0.00006 0.00000 -0.00080 -0.00080 2.85930 R5 2.06308 0.00001 0.00000 0.00095 0.00095 2.06404 R6 2.93476 -0.00021 0.00000 -0.00207 -0.00216 2.93259 R7 2.70241 0.00007 0.00000 0.00007 0.00011 2.70252 R8 2.45272 -0.00002 0.00000 0.03217 0.03215 2.48486 R9 2.84738 -0.00009 0.00000 -0.00331 -0.00331 2.84408 R10 2.57812 0.00007 0.00000 -0.00290 -0.00290 2.57522 R11 2.48596 0.00013 0.00000 -0.02460 -0.02457 2.46139 R12 2.06051 0.00001 0.00000 -0.00028 -0.00028 2.06023 R13 2.05826 0.00002 0.00000 -0.00036 -0.00036 2.05790 R14 2.89078 -0.00006 0.00000 0.00028 0.00028 2.89106 R15 2.06023 0.00013 0.00000 0.00364 0.00364 2.06387 R16 2.05779 0.00002 0.00000 0.00027 0.00027 2.05807 R17 2.05649 0.00001 0.00000 -0.00020 -0.00020 2.05629 R18 2.64790 0.00002 0.00000 0.00227 0.00232 2.65021 R19 1.84518 0.00001 0.00000 0.00314 0.00314 1.84832 R20 2.68205 -0.00007 0.00000 0.00078 0.00078 2.68283 A1 1.89082 0.00006 0.00000 0.00457 0.00457 1.89539 A2 1.90435 0.00004 0.00000 0.00047 0.00049 1.90484 A3 1.93966 -0.00016 0.00000 -0.01477 -0.01476 1.92490 A4 1.89323 -0.00001 0.00000 -0.00077 -0.00079 1.89243 A5 1.89982 0.00004 0.00000 0.00262 0.00261 1.90243 A6 1.93486 0.00003 0.00000 0.00811 0.00811 1.94297 A7 1.94763 0.00001 0.00000 -0.00556 -0.00563 1.94200 A8 1.99481 -0.00025 0.00000 -0.00941 -0.00947 1.98534 A9 1.95209 0.00018 0.00000 0.01233 0.01245 1.96454 A10 1.93778 0.00009 0.00000 0.00055 0.00055 1.93834 A11 1.83994 -0.00005 0.00000 0.00033 0.00033 1.84027 A12 1.77889 0.00003 0.00000 0.00370 0.00363 1.78252 A13 1.53502 0.00009 0.00000 -0.00495 -0.00481 1.53021 A14 2.10931 -0.00025 0.00000 -0.02282 -0.02270 2.08661 A15 2.01577 0.00003 0.00000 -0.00533 -0.00544 2.01034 A16 1.97375 0.00001 0.00000 0.02452 0.02446 1.99821 A17 1.92592 -0.00006 0.00000 0.00540 0.00522 1.93115 A18 1.87893 0.00016 0.00000 0.00650 0.00604 1.88497 A19 2.32600 -0.00007 0.00000 0.00073 0.00054 2.32654 A20 1.88118 0.00005 0.00000 0.00628 0.00631 1.88749 A21 1.88463 0.00006 0.00000 0.00198 0.00185 1.88648 A22 1.98628 -0.00019 0.00000 -0.01247 -0.01251 1.97377 A23 1.86352 -0.00003 0.00000 0.00161 0.00162 1.86513 A24 1.91391 0.00014 0.00000 0.01145 0.01150 1.92541 A25 1.92970 -0.00003 0.00000 -0.00782 -0.00787 1.92182 A26 1.94896 -0.00016 0.00000 -0.01145 -0.01145 1.93750 A27 1.92296 0.00002 0.00000 0.00505 0.00504 1.92800 A28 1.93411 0.00004 0.00000 0.00293 0.00291 1.93702 A29 1.88181 0.00005 0.00000 0.00213 0.00214 1.88395 A30 1.88366 0.00006 0.00000 -0.00156 -0.00157 1.88209 A31 1.89039 -0.00001 0.00000 0.00315 0.00312 1.89351 A32 1.82879 0.00003 0.00000 -0.00047 -0.00041 1.82839 A33 1.60852 0.00000 0.00000 0.00213 0.00209 1.61061 A34 2.00839 -0.00004 0.00000 -0.00260 -0.00260 2.00579 A35 1.83394 -0.00001 0.00000 0.00327 0.00327 1.83722 D1 -1.05409 0.00002 0.00000 0.09489 0.09486 -0.95924 D2 1.16272 -0.00005 0.00000 0.08299 0.08306 1.24578 D3 -3.11051 -0.00004 0.00000 0.09003 0.08998 -3.02053 D4 1.02693 0.00002 0.00000 0.09322 0.09318 1.12011 D5 -3.03944 -0.00005 0.00000 0.08132 0.08139 -2.95805 D6 -1.02949 -0.00004 0.00000 0.08835 0.08830 -0.94118 D7 3.10801 0.00006 0.00000 0.09883 0.09881 -3.07637 D8 -0.95836 -0.00001 0.00000 0.08693 0.08702 -0.87135 D9 1.05159 0.00000 0.00000 0.09397 0.09394 1.14552 D10 1.53829 0.00013 0.00000 0.02122 0.02123 1.55952 D11 -0.48332 0.00012 0.00000 0.00090 0.00092 -0.48240 D12 -2.79682 0.00012 0.00000 0.02399 0.02389 -2.77293 D13 -2.52301 0.00003 0.00000 0.00627 0.00629 -2.51672 D14 1.73856 0.00002 0.00000 -0.01404 -0.01402 1.72455 D15 -0.57493 0.00001 0.00000 0.00904 0.00895 -0.56598 D16 -0.57071 0.00002 0.00000 0.00871 0.00870 -0.56200 D17 -2.59232 0.00001 0.00000 -0.01161 -0.01161 -2.60393 D18 1.37737 0.00001 0.00000 0.01148 0.01136 1.38873 D19 -1.32683 0.00010 0.00000 0.00258 0.00248 -1.32435 D20 2.83655 0.00001 0.00000 0.00213 0.00201 2.83856 D21 0.81165 -0.00009 0.00000 -0.00012 -0.00021 0.81144 D22 0.23375 0.00006 0.00000 -0.01737 -0.01744 0.21631 D23 2.37810 -0.00017 0.00000 -0.03944 -0.03951 2.33859 D24 -1.79945 0.00000 0.00000 -0.01046 -0.01041 -1.80986 D25 2.92312 0.00003 0.00000 0.01568 0.01555 2.93867 D26 0.91590 0.00001 0.00000 0.00962 0.00948 0.92538 D27 -1.23344 0.00013 0.00000 0.02663 0.02650 -1.20694 D28 1.14139 0.00004 0.00000 0.01773 0.01796 1.15934 D29 -0.86583 0.00002 0.00000 0.01167 0.01188 -0.85395 D30 -3.01517 0.00014 0.00000 0.02869 0.02890 -2.98626 D31 -0.99076 0.00000 0.00000 -0.00946 -0.00954 -1.00030 D32 -2.99798 -0.00002 0.00000 -0.01552 -0.01561 -3.01359 D33 1.13587 0.00010 0.00000 0.00150 0.00141 1.13728 D34 -0.70660 -0.00010 0.00000 -0.12742 -0.12744 -0.83404 D35 0.99919 0.00000 0.00000 -0.13279 -0.13281 0.86638 D36 -3.12251 0.00008 0.00000 -0.09469 -0.09466 3.06602 D37 0.22852 -0.00011 0.00000 0.01708 0.01711 0.24563 D38 1.02974 -0.00003 0.00000 -0.21547 -0.21542 0.81432 D39 3.12046 -0.00005 0.00000 -0.21687 -0.21684 2.90362 D40 -1.07086 -0.00002 0.00000 -0.20778 -0.20773 -1.27859 D41 3.13814 0.00001 0.00000 -0.20753 -0.20752 2.93062 D42 -1.05432 -0.00001 0.00000 -0.20893 -0.20895 -1.26326 D43 1.03755 0.00002 0.00000 -0.19984 -0.19984 0.83771 D44 -1.09480 0.00004 0.00000 -0.20327 -0.20330 -1.29810 D45 0.99592 0.00002 0.00000 -0.20468 -0.20473 0.79120 D46 3.08779 0.00005 0.00000 -0.19558 -0.19562 2.89218 D47 -0.60771 0.00013 0.00000 -0.00639 -0.00645 -0.61415 D48 -0.14639 0.00002 0.00000 0.22633 0.22633 0.07994 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.405066 0.001800 NO RMS Displacement 0.082928 0.001200 NO Predicted change in Energy=-2.643111D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173713 -2.112793 -0.496882 2 1 0 -0.827848 -2.321039 -0.874490 3 1 0 0.890562 -2.692332 -1.076022 4 1 0 0.235873 -2.428452 0.542435 5 6 0 0.495008 -0.641687 -0.645271 6 1 0 0.368531 -0.310778 -1.678467 7 6 0 -0.290860 0.271493 0.332883 8 1 0 0.691867 0.107372 1.190998 9 6 0 -1.639238 -0.167488 0.837128 10 1 0 -1.927217 0.492918 1.655372 11 1 0 -1.533783 -1.165852 1.259091 12 6 0 -2.715648 -0.166847 -0.250015 13 1 0 -2.352571 -0.647840 -1.160849 14 1 0 -3.597737 -0.709372 0.087156 15 1 0 -3.011616 0.848823 -0.504718 16 8 0 1.852829 -0.340359 -0.312487 17 8 0 1.894827 -0.381468 1.088713 18 1 0 1.491364 1.448279 -0.442258 19 8 0 -0.386861 1.577662 -0.043663 20 8 0 0.834346 2.172704 -0.456100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090449 0.000000 3 H 1.088642 1.769578 0.000000 4 H 1.087973 1.775025 1.765688 0.000000 5 C 1.513077 2.150049 2.132405 2.161094 0.000000 6 H 2.163644 2.473632 2.511425 3.071571 1.092241 7 C 2.566936 2.909868 3.487840 2.758816 1.551861 8 H 2.836645 3.531707 3.607935 2.656871 1.992920 9 C 2.974993 2.868061 4.053994 2.952091 2.641472 10 H 3.979426 3.940453 5.054326 3.801577 3.528096 11 H 2.625962 2.526849 3.695990 2.288981 2.831490 12 C 3.492286 2.931604 4.479410 3.801883 3.269559 13 H 2.994837 2.281749 3.834717 3.573765 2.893883 14 H 4.066266 3.345821 5.042810 4.226000 4.158316 15 H 4.349431 3.866989 5.300298 4.731093 3.812845 16 O 2.448459 3.380084 2.653435 2.775891 1.430113 17 O 2.910984 3.876733 3.321854 2.690853 2.243638 18 H 3.797423 4.446722 4.231700 4.192246 2.324199 19 O 3.760201 4.010563 4.574978 4.096372 2.462750 20 O 4.336310 4.809539 4.904695 4.746143 2.841080 6 7 8 9 10 6 H 0.000000 7 C 2.195305 0.000000 8 H 2.917743 1.314934 0.000000 9 C 3.221783 1.505021 2.373778 0.000000 10 H 4.126848 2.115578 2.687730 1.090226 0.000000 11 H 3.602665 2.113925 2.565006 1.088993 1.750242 12 C 3.401964 2.532096 3.709835 1.529883 2.165044 13 H 2.790329 2.706854 3.920476 2.175200 3.068119 14 H 4.359769 3.458021 4.504025 2.166060 2.587555 15 H 3.761351 2.904720 4.140168 2.171834 2.443068 16 O 2.017403 2.320834 1.951605 3.680493 4.342300 17 O 3.160990 2.403095 1.302513 3.549464 3.961525 18 H 2.425541 2.272002 2.259370 3.748093 4.123041 19 O 2.609484 1.362748 2.202226 2.321592 2.536945 20 O 2.806928 2.345887 2.645530 3.642465 3.860858 11 12 13 14 15 11 H 0.000000 12 C 2.161531 0.000000 13 H 2.606695 1.092153 0.000000 14 H 2.416963 1.089081 1.764012 0.000000 15 H 3.058419 1.088143 1.762058 1.766869 0.000000 16 O 3.823668 4.572198 4.301122 5.477641 5.011381 17 O 3.521315 4.805699 4.813717 5.592754 5.303379 18 H 4.345088 4.510493 4.436883 5.552899 4.543136 19 O 3.246455 2.917044 3.172536 3.944283 2.762810 20 O 4.438003 4.256575 4.313766 5.314589 4.067733 16 17 18 19 20 16 O 0.000000 17 O 1.402432 0.000000 18 H 1.829406 2.419634 0.000000 19 O 2.960960 3.213498 1.924408 0.000000 20 O 2.715403 3.167785 0.978087 1.419692 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086473 -2.123351 -0.468481 2 1 0 -0.922905 -2.295843 -0.843291 3 1 0 0.779029 -2.738556 -1.040345 4 1 0 0.136540 -2.428110 0.574735 5 6 0 0.466651 -0.668370 -0.635499 6 1 0 0.352937 -0.345707 -1.672778 7 6 0 -0.281176 0.287997 0.331139 8 1 0 0.694698 0.095278 1.191128 9 6 0 -1.645812 -0.089922 0.841075 10 1 0 -1.906437 0.591825 1.650945 11 1 0 -1.580375 -1.086316 1.275611 12 6 0 -2.722024 -0.059656 -0.245843 13 1 0 -2.379197 -0.566344 -1.150573 14 1 0 -3.625027 -0.561916 0.098278 15 1 0 -2.977016 0.963812 -0.513325 16 8 0 1.835719 -0.417793 -0.306734 17 8 0 1.876931 -0.442866 1.094868 18 1 0 1.546491 1.382171 -0.459057 19 8 0 -0.324744 1.592114 -0.061876 20 8 0 0.919169 2.132235 -0.481967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9562437 1.4712419 1.0274370 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 521.9179688155 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 = 521.9049596741 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts105.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999750 0.002580 -0.002438 0.022061 Ang= 2.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 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) = -497.809780533 A.U. after 17 cycles NFock= 17 Conv=0.65D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7594, 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 6 0.000077405 -0.000627168 -0.000630082 2 1 0.001141713 -0.000685157 0.000706661 3 1 -0.000355478 0.000143444 -0.000336785 4 1 0.000625789 -0.000176720 -0.000263491 5 6 0.001686178 0.000055782 0.000538793 6 1 0.000440833 0.000214121 0.000125677 7 6 -0.000504530 0.000774214 -0.000490569 8 1 0.000717566 -0.001035896 -0.000248791 9 6 0.000084600 0.000172171 0.000682607 10 1 -0.000412839 -0.000272817 -0.000142705 11 1 0.000560641 0.000523436 0.000123681 12 6 -0.000443168 -0.000228535 -0.000889048 13 1 -0.001596093 0.000316198 0.000762114 14 1 -0.000177346 0.000651737 0.000002884 15 1 0.000380374 -0.000105038 -0.000531829 16 8 -0.000449463 -0.000312693 0.000000848 17 8 -0.002010229 0.000961497 -0.000469388 18 1 -0.000827594 0.000214802 0.000114737 19 8 0.000419840 0.000256467 0.001760143 20 8 0.000641799 -0.000839843 -0.000815455 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010229 RMS 0.000681228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002922161 RMS 0.000919322 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07628 0.00160 0.00270 0.00307 0.00359 Eigenvalues --- 0.00696 0.01555 0.02452 0.03040 0.03345 Eigenvalues --- 0.03679 0.03746 0.04405 0.04442 0.04472 Eigenvalues --- 0.04577 0.05569 0.06102 0.06627 0.06993 Eigenvalues --- 0.07169 0.09199 0.11054 0.11922 0.12076 Eigenvalues --- 0.12262 0.13644 0.14150 0.14711 0.14998 Eigenvalues --- 0.15854 0.17788 0.19520 0.20559 0.21814 Eigenvalues --- 0.23337 0.23984 0.26274 0.26854 0.29136 Eigenvalues --- 0.30295 0.32582 0.32661 0.32864 0.33101 Eigenvalues --- 0.33134 0.33316 0.33497 0.33573 0.33808 Eigenvalues --- 0.34042 0.35482 0.40881 0.61778 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.74965 0.57889 0.11775 -0.11052 0.10891 A19 R6 A33 D26 D25 1 0.09005 -0.07273 0.06576 -0.05962 -0.05326 RFO step: Lambda0=1.960857388D-05 Lambda=-1.19064664D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05589198 RMS(Int)= 0.00285760 Iteration 2 RMS(Cart)= 0.00324461 RMS(Int)= 0.00005547 Iteration 3 RMS(Cart)= 0.00001030 RMS(Int)= 0.00005482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06065 -0.00116 0.00000 -0.00313 -0.00313 2.05752 R2 2.05723 -0.00013 0.00000 -0.00029 -0.00029 2.05695 R3 2.05597 -0.00016 0.00000 0.00002 0.00002 2.05599 R4 2.85930 0.00094 0.00000 0.00104 0.00104 2.86034 R5 2.06404 -0.00011 0.00000 -0.00064 -0.00064 2.06340 R6 2.93259 0.00238 0.00000 0.00363 0.00357 2.93616 R7 2.70252 -0.00115 0.00000 -0.00087 -0.00084 2.70168 R8 2.48486 -0.00061 0.00000 -0.02783 -0.02784 2.45702 R9 2.84408 0.00113 0.00000 0.00261 0.00261 2.84669 R10 2.57522 -0.00066 0.00000 0.00251 0.00251 2.57773 R11 2.46139 -0.00169 0.00000 0.01841 0.01843 2.47982 R12 2.06023 -0.00016 0.00000 0.00014 0.00014 2.06037 R13 2.05790 -0.00038 0.00000 0.00009 0.00009 2.05799 R14 2.89106 0.00177 0.00000 0.00132 0.00132 2.89238 R15 2.06387 -0.00130 0.00000 -0.00348 -0.00348 2.06039 R16 2.05807 -0.00018 0.00000 -0.00032 -0.00032 2.05775 R17 2.05629 -0.00008 0.00000 0.00017 0.00017 2.05646 R18 2.65021 -0.00062 0.00000 -0.00243 -0.00240 2.64781 R19 1.84832 -0.00071 0.00000 -0.00231 -0.00231 1.84601 R20 2.68283 -0.00022 0.00000 -0.00103 -0.00103 2.68180 A1 1.89539 -0.00057 0.00000 -0.00392 -0.00392 1.89146 A2 1.90484 -0.00041 0.00000 -0.00050 -0.00049 1.90436 A3 1.92490 0.00147 0.00000 0.01322 0.01323 1.93813 A4 1.89243 -0.00003 0.00000 0.00028 0.00026 1.89269 A5 1.90243 -0.00042 0.00000 -0.00307 -0.00308 1.89935 A6 1.94297 -0.00008 0.00000 -0.00622 -0.00622 1.93675 A7 1.94200 -0.00020 0.00000 0.00480 0.00475 1.94675 A8 1.98534 0.00277 0.00000 0.01020 0.01015 1.99549 A9 1.96454 -0.00168 0.00000 -0.01119 -0.01109 1.95345 A10 1.93834 -0.00112 0.00000 -0.00189 -0.00190 1.93644 A11 1.84027 0.00037 0.00000 -0.00032 -0.00032 1.83995 A12 1.78252 -0.00036 0.00000 -0.00333 -0.00336 1.77916 A13 1.53021 -0.00099 0.00000 0.00251 0.00257 1.53278 A14 2.08661 0.00292 0.00000 0.01957 0.01965 2.10626 A15 2.01034 -0.00089 0.00000 0.00291 0.00285 2.01318 A16 1.99821 -0.00022 0.00000 -0.01642 -0.01645 1.98176 A17 1.93115 0.00036 0.00000 -0.00486 -0.00494 1.92620 A18 1.88497 -0.00117 0.00000 -0.00536 -0.00563 1.87934 A19 2.32654 0.00074 0.00000 0.00114 0.00100 2.32754 A20 1.88749 -0.00065 0.00000 -0.00676 -0.00673 1.88076 A21 1.88648 -0.00071 0.00000 -0.00093 -0.00105 1.88543 A22 1.97377 0.00206 0.00000 0.01171 0.01167 1.98544 A23 1.86513 0.00024 0.00000 -0.00163 -0.00162 1.86352 A24 1.92541 -0.00119 0.00000 -0.01079 -0.01074 1.91466 A25 1.92182 0.00016 0.00000 0.00765 0.00760 1.92942 A26 1.93750 0.00160 0.00000 0.01126 0.01126 1.94876 A27 1.92800 -0.00001 0.00000 -0.00365 -0.00366 1.92434 A28 1.93702 -0.00014 0.00000 -0.00273 -0.00274 1.93428 A29 1.88395 -0.00067 0.00000 -0.00210 -0.00209 1.88186 A30 1.88209 -0.00071 0.00000 -0.00035 -0.00036 1.88173 A31 1.89351 -0.00014 0.00000 -0.00261 -0.00263 1.89087 A32 1.82839 -0.00050 0.00000 -0.00005 -0.00001 1.82837 A33 1.61061 0.00028 0.00000 -0.00138 -0.00142 1.60919 A34 2.00579 -0.00178 0.00000 0.00227 0.00227 2.00807 A35 1.83722 -0.00090 0.00000 -0.00317 -0.00317 1.83404 D1 -0.95924 -0.00055 0.00000 -0.07040 -0.07043 -1.02966 D2 1.24578 0.00000 0.00000 -0.06074 -0.06068 1.18511 D3 -3.02053 0.00024 0.00000 -0.06584 -0.06587 -3.08640 D4 1.12011 -0.00061 0.00000 -0.06916 -0.06919 1.05092 D5 -2.95805 -0.00007 0.00000 -0.05949 -0.05944 -3.01749 D6 -0.94118 0.00017 0.00000 -0.06459 -0.06463 -1.00581 D7 -3.07637 -0.00098 0.00000 -0.07462 -0.07463 3.13219 D8 -0.87135 -0.00043 0.00000 -0.06495 -0.06488 -0.93623 D9 1.14552 -0.00019 0.00000 -0.07005 -0.07008 1.07545 D10 1.55952 -0.00103 0.00000 -0.01923 -0.01922 1.54031 D11 -0.48240 -0.00088 0.00000 -0.00625 -0.00623 -0.48863 D12 -2.77293 -0.00124 0.00000 -0.02299 -0.02305 -2.79598 D13 -2.51672 -0.00001 0.00000 -0.00609 -0.00608 -2.52280 D14 1.72455 0.00014 0.00000 0.00689 0.00690 1.73145 D15 -0.56598 -0.00022 0.00000 -0.00985 -0.00991 -0.57590 D16 -0.56200 -0.00021 0.00000 -0.00885 -0.00886 -0.57086 D17 -2.60393 -0.00005 0.00000 0.00413 0.00412 -2.59980 D18 1.38873 -0.00042 0.00000 -0.01261 -0.01269 1.37604 D19 -1.32435 -0.00157 0.00000 -0.00393 -0.00400 -1.32835 D20 2.83856 -0.00058 0.00000 -0.00314 -0.00324 2.83532 D21 0.81144 0.00066 0.00000 0.00043 0.00036 0.81179 D22 0.21631 -0.00065 0.00000 0.01811 0.01807 0.23438 D23 2.33859 0.00208 0.00000 0.03756 0.03751 2.37610 D24 -1.80986 0.00065 0.00000 0.01465 0.01468 -1.79519 D25 2.93867 -0.00008 0.00000 -0.00372 -0.00380 2.93487 D26 0.92538 0.00034 0.00000 0.00217 0.00208 0.92746 D27 -1.20694 -0.00070 0.00000 -0.01454 -0.01462 -1.22156 D28 1.15934 -0.00037 0.00000 -0.00732 -0.00718 1.15216 D29 -0.85395 0.00006 0.00000 -0.00144 -0.00131 -0.85525 D30 -2.98626 -0.00098 0.00000 -0.01814 -0.01801 -3.00427 D31 -1.00030 0.00021 0.00000 0.01450 0.01446 -0.98585 D32 -3.01359 0.00064 0.00000 0.02038 0.02033 -2.99326 D33 1.13728 -0.00040 0.00000 0.00368 0.00363 1.14090 D34 -0.83404 0.00194 0.00000 0.08923 0.08922 -0.74482 D35 0.86638 0.00056 0.00000 0.09096 0.09093 0.95731 D36 3.06602 -0.00029 0.00000 0.06316 0.06319 3.12921 D37 0.24563 0.00107 0.00000 -0.01774 -0.01773 0.22790 D38 0.81432 0.00063 0.00000 0.12814 0.12817 0.94249 D39 2.90362 0.00083 0.00000 0.13042 0.13045 3.03407 D40 -1.27859 0.00055 0.00000 0.12292 0.12296 -1.15563 D41 2.93062 0.00036 0.00000 0.11972 0.11973 3.05035 D42 -1.26326 0.00056 0.00000 0.12201 0.12201 -1.14126 D43 0.83771 0.00029 0.00000 0.11451 0.11451 0.95223 D44 -1.29810 0.00002 0.00000 0.11584 0.11581 -1.18230 D45 0.79120 0.00022 0.00000 0.11813 0.11809 0.90928 D46 2.89218 -0.00005 0.00000 0.11062 0.11059 3.00277 D47 -0.61415 -0.00123 0.00000 0.00650 0.00645 -0.60771 D48 0.07994 0.00004 0.00000 -0.14541 -0.14541 -0.06547 Item Value Threshold Converged? Maximum Force 0.002922 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.255261 0.001800 NO RMS Displacement 0.055821 0.001200 NO Predicted change in Energy=-7.162689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216454 -2.119292 -0.516074 2 1 0 -0.795801 -2.347608 -0.845748 3 1 0 0.914228 -2.671132 -1.143284 4 1 0 0.339965 -2.452832 0.512131 5 6 0 0.509244 -0.639811 -0.644440 6 1 0 0.397225 -0.296903 -1.675031 7 6 0 -0.298775 0.259743 0.331285 8 1 0 0.654036 0.088736 1.199287 9 6 0 -1.652839 -0.171267 0.831280 10 1 0 -1.932191 0.493083 1.649421 11 1 0 -1.553195 -1.168860 1.256584 12 6 0 -2.741987 -0.151983 -0.243923 13 1 0 -2.453615 -0.734576 -1.119252 14 1 0 -3.666049 -0.574294 0.147865 15 1 0 -2.943030 0.865699 -0.572786 16 8 0 1.857690 -0.329348 -0.284924 17 8 0 1.875384 -0.383764 1.115069 18 1 0 1.488913 1.445096 -0.414794 19 8 0 -0.387298 1.573854 -0.023653 20 8 0 0.817184 2.148403 -0.506460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088794 0.000000 3 H 1.088489 1.765614 0.000000 4 H 1.087985 1.773379 1.765738 0.000000 5 C 1.513628 2.158758 2.130522 2.157164 0.000000 6 H 2.167247 2.513247 2.487370 3.071642 1.091902 7 C 2.577458 2.903571 3.497965 2.792625 1.553748 8 H 2.830076 3.495707 3.629354 2.651488 1.987732 9 C 3.017354 2.878090 4.091218 3.046090 2.659302 10 H 4.016286 3.948010 5.090536 3.890314 3.536362 11 H 2.679048 2.526439 3.755577 2.405587 2.854372 12 C 3.563249 2.995097 4.530217 3.919688 3.311932 13 H 3.067659 2.329168 3.884996 3.663046 3.002159 14 H 4.231036 3.517134 5.200262 4.439566 4.250307 15 H 4.346922 3.874332 5.264321 4.792468 3.766947 16 O 2.439465 3.380667 2.666619 2.729097 1.429666 17 O 2.902540 3.851846 3.355001 2.646146 2.242270 18 H 3.786063 4.448623 4.219514 4.168107 2.315022 19 O 3.774431 4.027479 4.579023 4.126763 2.467687 20 O 4.309779 4.788627 4.862395 4.736732 2.808559 6 7 8 9 10 6 H 0.000000 7 C 2.195353 0.000000 8 H 2.911421 1.300199 0.000000 9 C 3.240392 1.506404 2.350468 0.000000 10 H 4.135486 2.111866 2.656066 1.090300 0.000000 11 H 3.627508 2.114392 2.541003 1.089039 1.749290 12 C 3.453075 2.543555 3.697807 1.530580 2.157923 13 H 2.937301 2.781378 3.963705 2.182460 3.073203 14 H 4.462073 3.473873 4.495356 2.163909 2.529867 15 H 3.704578 2.859478 4.084458 2.170551 2.469583 16 O 2.016533 2.318853 1.956134 3.687101 4.333738 17 O 3.158664 2.399039 1.312266 3.545991 3.943606 18 H 2.411336 2.271019 2.267596 3.746457 4.107465 19 O 2.615771 1.364077 2.187587 2.319041 2.520702 20 O 2.742525 2.348237 2.679257 3.642997 3.866131 11 12 13 14 15 11 H 0.000000 12 C 2.167668 0.000000 13 H 2.577587 1.090309 0.000000 14 H 2.459048 1.088914 1.761043 0.000000 15 H 3.068822 1.088231 1.760406 1.765127 0.000000 16 O 3.836035 4.603278 4.409950 5.546079 4.955594 17 O 3.520165 4.818787 4.884209 5.628434 5.256152 18 H 4.345192 4.525525 4.559688 5.564904 4.472447 19 O 3.243579 2.927729 3.286160 3.923540 2.708283 20 O 4.441988 4.245986 4.402863 5.285886 3.973530 16 17 18 19 20 16 O 0.000000 17 O 1.401162 0.000000 18 H 1.817007 2.415486 0.000000 19 O 2.954726 3.201358 1.920869 0.000000 20 O 2.696475 3.187635 0.976864 1.419149 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199452 -2.122135 -0.498322 2 1 0 -0.814368 -2.344295 -0.827394 3 1 0 0.893133 -2.684922 -1.120323 4 1 0 0.318915 -2.448595 0.532630 5 6 0 0.505171 -0.646299 -0.638010 6 1 0 0.397284 -0.310590 -1.671407 7 6 0 -0.296136 0.267884 0.329621 8 1 0 0.654181 0.095515 1.200083 9 6 0 -1.654440 -0.147447 0.831383 10 1 0 -1.928957 0.525736 1.643921 11 1 0 -1.563907 -1.142472 1.264665 12 6 0 -2.742168 -0.127251 -0.245240 13 1 0 -2.457859 -0.719211 -1.115599 14 1 0 -3.670289 -0.538453 0.148764 15 1 0 -2.934031 0.889500 -0.582363 16 8 0 1.855846 -0.344666 -0.279344 17 8 0 1.871492 -0.388170 1.121056 18 1 0 1.502576 1.431816 -0.423653 19 8 0 -0.372890 1.579865 -0.035782 20 8 0 0.837059 2.140153 -0.521669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9579327 1.4558851 1.0264902 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 521.4770170822 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 = 521.4641173516 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts105.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.000700 0.002207 -0.016787 Ang= -1.94 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.810480451 A.U. after 17 cycles NFock= 17 Conv=0.49D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, 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 6 -0.000052901 0.000119288 0.000020509 2 1 -0.000087749 0.000056099 0.000110414 3 1 -0.000072358 0.000007453 -0.000089585 4 1 0.000090927 0.000002804 0.000038656 5 6 -0.000181396 -0.000031011 -0.000028973 6 1 0.000111601 -0.000056746 -0.000047545 7 6 -0.000224179 0.000282213 -0.000435239 8 1 0.000044734 -0.000077487 0.000206928 9 6 -0.000058542 0.000028462 -0.000113745 10 1 -0.000139667 -0.000221779 0.000148281 11 1 0.000205169 -0.000167431 -0.000234286 12 6 0.000123648 0.000098744 0.000078525 13 1 -0.000030408 -0.000303442 0.000094682 14 1 -0.000078105 0.000244212 0.000123314 15 1 0.000195069 -0.000009814 -0.000166163 16 8 0.000022861 0.000011708 -0.000003986 17 8 0.000044884 0.000045383 0.000186745 18 1 0.000188674 0.000035698 0.000034873 19 8 0.000014286 -0.000095279 0.000275077 20 8 -0.000116549 0.000030926 -0.000198482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435239 RMS 0.000142345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379009 RMS 0.000113305 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07621 0.00128 0.00270 0.00313 0.00336 Eigenvalues --- 0.00689 0.01545 0.02451 0.03041 0.03347 Eigenvalues --- 0.03657 0.03746 0.04404 0.04443 0.04472 Eigenvalues --- 0.04577 0.05568 0.06103 0.06631 0.06989 Eigenvalues --- 0.07170 0.09198 0.11055 0.11923 0.12077 Eigenvalues --- 0.12263 0.13644 0.14162 0.14715 0.15001 Eigenvalues --- 0.15857 0.17796 0.19521 0.20533 0.21817 Eigenvalues --- 0.23404 0.23985 0.26274 0.26854 0.29140 Eigenvalues --- 0.30281 0.32576 0.32661 0.32864 0.33101 Eigenvalues --- 0.33129 0.33308 0.33498 0.33576 0.33812 Eigenvalues --- 0.34047 0.35479 0.40883 0.61816 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.74983 -0.57779 -0.11801 0.11094 -0.11021 A19 R6 A33 D26 D25 1 -0.09049 0.07178 -0.06663 0.05953 0.05374 RFO step: Lambda0=2.047095647D-07 Lambda=-2.46870870D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03917780 RMS(Int)= 0.00196155 Iteration 2 RMS(Cart)= 0.00205180 RMS(Int)= 0.00000479 Iteration 3 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05752 0.00004 0.00000 0.00011 0.00011 2.05763 R2 2.05695 0.00000 0.00000 -0.00009 -0.00009 2.05685 R3 2.05599 0.00005 0.00000 0.00043 0.00043 2.05642 R4 2.86034 -0.00015 0.00000 -0.00091 -0.00091 2.85943 R5 2.06340 0.00002 0.00000 -0.00027 -0.00027 2.06312 R6 2.93616 -0.00025 0.00000 -0.00314 -0.00314 2.93302 R7 2.70168 0.00012 0.00000 0.00152 0.00152 2.70320 R8 2.45702 0.00017 0.00000 -0.00161 -0.00161 2.45541 R9 2.84669 -0.00012 0.00000 0.00046 0.00046 2.84715 R10 2.57773 -0.00006 0.00000 -0.00075 -0.00075 2.57698 R11 2.47982 -0.00001 0.00000 0.00748 0.00747 2.48730 R12 2.06037 0.00001 0.00000 0.00010 0.00010 2.06047 R13 2.05799 0.00008 0.00000 0.00067 0.00067 2.05865 R14 2.89238 -0.00024 0.00000 -0.00319 -0.00319 2.88919 R15 2.06039 0.00008 0.00000 0.00053 0.00053 2.06092 R16 2.05775 0.00002 0.00000 0.00016 0.00016 2.05791 R17 2.05646 0.00001 0.00000 0.00008 0.00008 2.05654 R18 2.64781 0.00019 0.00000 0.00091 0.00091 2.64872 R19 1.84601 0.00011 0.00000 -0.00043 -0.00043 1.84557 R20 2.68180 0.00015 0.00000 0.00109 0.00109 2.68290 A1 1.89146 0.00003 0.00000 -0.00017 -0.00017 1.89129 A2 1.90436 0.00003 0.00000 -0.00020 -0.00020 1.90416 A3 1.93813 -0.00006 0.00000 -0.00049 -0.00049 1.93763 A4 1.89269 0.00003 0.00000 0.00123 0.00123 1.89392 A5 1.89935 0.00003 0.00000 0.00207 0.00207 1.90142 A6 1.93675 -0.00004 0.00000 -0.00234 -0.00234 1.93440 A7 1.94675 0.00005 0.00000 0.00055 0.00055 1.94731 A8 1.99549 -0.00029 0.00000 -0.00432 -0.00432 1.99118 A9 1.95345 0.00013 0.00000 0.00063 0.00063 1.95407 A10 1.93644 0.00012 0.00000 0.00298 0.00298 1.93942 A11 1.83995 -0.00003 0.00000 0.00002 0.00002 1.83997 A12 1.77916 0.00004 0.00000 0.00048 0.00048 1.77964 A13 1.53278 0.00009 0.00000 0.00354 0.00353 1.53631 A14 2.10626 -0.00026 0.00000 -0.00146 -0.00146 2.10480 A15 2.01318 0.00014 0.00000 0.00363 0.00363 2.01681 A16 1.98176 -0.00003 0.00000 -0.00880 -0.00880 1.97296 A17 1.92620 -0.00002 0.00000 0.00131 0.00129 1.92749 A18 1.87934 0.00008 0.00000 0.00125 0.00124 1.88058 A19 2.32754 -0.00005 0.00000 -0.00318 -0.00318 2.32436 A20 1.88076 0.00006 0.00000 0.00256 0.00256 1.88332 A21 1.88543 0.00002 0.00000 -0.00174 -0.00174 1.88369 A22 1.98544 -0.00012 0.00000 -0.00135 -0.00135 1.98409 A23 1.86352 0.00000 0.00000 0.00087 0.00087 1.86439 A24 1.91466 0.00004 0.00000 0.00135 0.00135 1.91601 A25 1.92942 0.00002 0.00000 -0.00149 -0.00150 1.92793 A26 1.94876 -0.00010 0.00000 -0.00249 -0.00249 1.94627 A27 1.92434 -0.00003 0.00000 -0.00148 -0.00148 1.92286 A28 1.93428 -0.00001 0.00000 0.00044 0.00044 1.93472 A29 1.88186 0.00006 0.00000 0.00040 0.00039 1.88225 A30 1.88173 0.00007 0.00000 0.00366 0.00366 1.88539 A31 1.89087 0.00002 0.00000 -0.00038 -0.00038 1.89050 A32 1.82837 0.00002 0.00000 0.00086 0.00085 1.82922 A33 1.60919 -0.00002 0.00000 -0.00057 -0.00057 1.60862 A34 2.00807 0.00038 0.00000 0.00015 0.00015 2.00821 A35 1.83404 0.00026 0.00000 0.00154 0.00154 1.83559 D1 -1.02966 -0.00006 0.00000 -0.02838 -0.02838 -1.05805 D2 1.18511 -0.00008 0.00000 -0.02740 -0.02740 1.15771 D3 -3.08640 -0.00013 0.00000 -0.02919 -0.02919 -3.11559 D4 1.05092 -0.00004 0.00000 -0.02759 -0.02759 1.02333 D5 -3.01749 -0.00007 0.00000 -0.02661 -0.02661 -3.04410 D6 -1.00581 -0.00012 0.00000 -0.02840 -0.02839 -1.03421 D7 3.13219 -0.00002 0.00000 -0.02619 -0.02619 3.10600 D8 -0.93623 -0.00004 0.00000 -0.02521 -0.02521 -0.96144 D9 1.07545 -0.00010 0.00000 -0.02700 -0.02700 1.04845 D10 1.54031 0.00003 0.00000 0.00080 0.00080 1.54110 D11 -0.48863 0.00007 0.00000 0.00935 0.00935 -0.47928 D12 -2.79598 0.00007 0.00000 0.00453 0.00454 -2.79144 D13 -2.52280 -0.00003 0.00000 0.00055 0.00055 -2.52225 D14 1.73145 0.00000 0.00000 0.00911 0.00911 1.74055 D15 -0.57590 0.00001 0.00000 0.00429 0.00429 -0.57161 D16 -0.57086 0.00000 0.00000 0.00195 0.00195 -0.56891 D17 -2.59980 0.00004 0.00000 0.01050 0.01051 -2.58929 D18 1.37604 0.00004 0.00000 0.00569 0.00569 1.38173 D19 -1.32835 0.00017 0.00000 0.00363 0.00364 -1.32471 D20 2.83532 0.00006 0.00000 0.00259 0.00259 2.83792 D21 0.81179 -0.00008 0.00000 -0.00090 -0.00089 0.81090 D22 0.23438 0.00010 0.00000 -0.00386 -0.00386 0.23052 D23 2.37610 -0.00015 0.00000 -0.00581 -0.00581 2.37029 D24 -1.79519 -0.00009 0.00000 -0.00935 -0.00935 -1.80454 D25 2.93487 -0.00003 0.00000 -0.01110 -0.01109 2.92378 D26 0.92746 -0.00007 0.00000 -0.01253 -0.01253 0.91493 D27 -1.22156 -0.00002 0.00000 -0.00842 -0.00842 -1.22998 D28 1.15216 0.00002 0.00000 -0.00868 -0.00869 1.14347 D29 -0.85525 -0.00002 0.00000 -0.01012 -0.01013 -0.86538 D30 -3.00427 0.00003 0.00000 -0.00601 -0.00601 -3.01028 D31 -0.98585 0.00001 0.00000 -0.00548 -0.00548 -0.99133 D32 -2.99326 -0.00003 0.00000 -0.00691 -0.00691 -3.00018 D33 1.14090 0.00002 0.00000 -0.00280 -0.00280 1.13810 D34 -0.74482 -0.00004 0.00000 0.03159 0.03159 -0.71323 D35 0.95731 0.00012 0.00000 0.03807 0.03808 0.99539 D36 3.12921 0.00013 0.00000 0.02879 0.02879 -3.12519 D37 0.22790 -0.00014 0.00000 0.00340 0.00339 0.23129 D38 0.94249 0.00017 0.00000 0.12273 0.12273 1.06522 D39 3.03407 0.00015 0.00000 0.12061 0.12062 -3.12850 D40 -1.15563 0.00015 0.00000 0.11947 0.11947 -1.03616 D41 3.05035 0.00019 0.00000 0.12609 0.12609 -3.10675 D42 -1.14126 0.00017 0.00000 0.12397 0.12397 -1.01729 D43 0.95223 0.00017 0.00000 0.12282 0.12282 1.07505 D44 -1.18230 0.00021 0.00000 0.12708 0.12708 -1.05522 D45 0.90928 0.00020 0.00000 0.12496 0.12496 1.03425 D46 3.00277 0.00020 0.00000 0.12382 0.12381 3.12658 D47 -0.60771 0.00014 0.00000 -0.00040 -0.00040 -0.60811 D48 -0.06547 -0.00015 0.00000 -0.07653 -0.07653 -0.14200 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.189779 0.001800 NO RMS Displacement 0.039211 0.001200 NO Predicted change in Energy=-1.424250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216699 -2.111267 -0.523461 2 1 0 -0.803655 -2.331248 -0.833439 3 1 0 0.897662 -2.662573 -1.169258 4 1 0 0.359204 -2.452077 0.500135 5 6 0 0.513845 -0.632540 -0.644601 6 1 0 0.409256 -0.285123 -1.674308 7 6 0 -0.299149 0.258975 0.331728 8 1 0 0.646404 0.085861 1.205949 9 6 0 -1.650652 -0.183455 0.829399 10 1 0 -1.932972 0.468080 1.656846 11 1 0 -1.544734 -1.186855 1.240186 12 6 0 -2.738970 -0.157537 -0.244101 13 1 0 -2.501316 -0.827955 -1.070809 14 1 0 -3.691295 -0.473867 0.178901 15 1 0 -2.860578 0.845550 -0.648285 16 8 0 1.861087 -0.325555 -0.274539 17 8 0 1.871305 -0.389116 1.125624 18 1 0 1.487913 1.469760 -0.393140 19 8 0 -0.393544 1.574898 -0.013325 20 8 0 0.799032 2.148990 -0.526949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088853 0.000000 3 H 1.088440 1.765511 0.000000 4 H 1.088213 1.773488 1.766668 0.000000 5 C 1.513144 2.158026 2.131576 2.155238 0.000000 6 H 2.167102 2.522863 2.479090 3.070244 1.091757 7 C 2.572060 2.884682 3.495820 2.794922 1.552088 8 H 2.828935 3.479107 3.641240 2.649865 1.989525 9 C 3.005610 2.845250 4.078549 3.048702 2.656954 10 H 4.003480 3.913197 5.079403 3.888363 3.534818 11 H 2.658502 2.481683 3.734764 2.402799 2.845599 12 C 3.554023 2.969475 4.511786 3.926510 3.311621 13 H 3.055174 2.279975 3.863751 3.645300 3.051399 14 H 4.294975 3.579548 5.259895 4.519187 4.287953 15 H 4.269425 3.789098 5.167467 4.749759 3.683951 16 O 2.440233 3.381718 2.681485 2.716223 1.430471 17 O 2.902242 3.842553 3.373881 2.633154 2.244026 18 H 3.802199 4.460135 4.245813 4.177646 2.330602 19 O 3.771001 4.012325 4.578161 4.128777 2.468734 20 O 4.299873 4.768130 4.855247 4.734783 2.798585 6 7 8 9 10 6 H 0.000000 7 C 2.195920 0.000000 8 H 2.913718 1.299346 0.000000 9 C 3.243780 1.506646 2.343243 0.000000 10 H 4.141248 2.114010 2.646238 1.090353 0.000000 11 H 3.622909 2.113575 2.534178 1.089392 1.750184 12 C 3.460216 2.541218 3.690886 1.528891 2.157458 13 H 3.021640 2.828086 3.990843 2.179404 3.072918 14 H 4.503835 3.473769 4.492633 2.161414 2.482597 15 H 3.608734 2.804536 4.039089 2.169407 2.513278 16 O 2.017127 2.318589 1.958715 3.683909 4.330703 17 O 3.160384 2.400242 1.316221 3.540372 3.935671 18 H 2.425800 2.277065 2.276050 3.752108 4.111966 19 O 2.619739 1.363681 2.187545 2.319980 2.526728 20 O 2.719056 2.348507 2.698654 3.644301 3.880498 11 12 13 14 15 11 H 0.000000 12 C 2.165364 0.000000 13 H 2.526768 1.090590 0.000000 14 H 2.498480 1.088999 1.761592 0.000000 15 H 3.070576 1.088273 1.763013 1.764990 0.000000 16 O 3.825682 4.603225 4.462848 5.572841 4.879067 17 O 3.509820 4.815019 4.912913 5.643225 5.202104 18 H 4.349977 4.531760 4.653244 5.561395 4.400468 19 O 3.244041 2.924997 3.366701 3.887101 2.649789 20 O 4.443406 4.232910 4.477754 5.247918 3.886698 16 17 18 19 20 16 O 0.000000 17 O 1.401643 0.000000 18 H 1.837520 2.430855 0.000000 19 O 2.960290 3.206883 1.922289 0.000000 20 O 2.704634 3.212904 0.976635 1.419729 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202280 -2.111662 -0.515447 2 1 0 -0.819876 -2.324664 -0.824362 3 1 0 0.878663 -2.670711 -1.159399 4 1 0 0.342363 -2.449856 0.509350 5 6 0 0.511122 -0.635793 -0.642061 6 1 0 0.409005 -0.291316 -1.673003 7 6 0 -0.294493 0.265706 0.331213 8 1 0 0.649902 0.088280 1.205821 9 6 0 -1.649326 -0.164160 0.830837 10 1 0 -1.926231 0.492611 1.655971 11 1 0 -1.551261 -1.166863 1.245258 12 6 0 -2.737706 -0.133519 -0.242475 13 1 0 -2.505615 -0.808815 -1.066790 14 1 0 -3.692394 -0.440732 0.181920 15 1 0 -2.851461 0.869021 -0.650289 16 8 0 1.860863 -0.338167 -0.273462 17 8 0 1.870971 -0.396697 1.126922 18 1 0 1.501921 1.459610 -0.398523 19 8 0 -0.378535 1.581069 -0.018618 20 8 0 0.818416 2.143796 -0.534636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9556718 1.4560423 1.0286736 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 521.4974043176 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 = 521.4844948281 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts105.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002044 -0.000410 -0.001338 Ang= -0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.810546488 A.U. after 16 cycles NFock= 16 Conv=0.73D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, 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 6 0.000119931 -0.000266768 -0.000055505 2 1 0.000182800 -0.000134167 -0.000035081 3 1 0.000019048 -0.000001301 0.000011360 4 1 0.000044356 -0.000051717 -0.000117144 5 6 0.000400099 0.000096629 0.000163707 6 1 0.000030858 0.000102813 0.000058180 7 6 0.000229654 -0.000360850 0.000454177 8 1 -0.000246503 0.000005927 -0.000358915 9 6 0.000117292 0.000053685 0.000264071 10 1 0.000072387 0.000104649 -0.000085527 11 1 -0.000119002 0.000264611 0.000201267 12 6 -0.000286656 -0.000169222 -0.000209828 13 1 -0.000175425 0.000287900 -0.000017528 14 1 0.000010035 -0.000095981 -0.000115722 15 1 -0.000113385 -0.000010174 0.000025496 16 8 -0.000118263 -0.000101565 0.000237333 17 8 -0.000098458 0.000120843 -0.000491955 18 1 -0.000398206 -0.000022940 0.000050753 19 8 0.000284311 0.000448192 -0.000027205 20 8 0.000045126 -0.000270565 0.000048065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491955 RMS 0.000198260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840803 RMS 0.000249412 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07662 0.00169 0.00217 0.00278 0.00313 Eigenvalues --- 0.00684 0.01559 0.02463 0.03060 0.03357 Eigenvalues --- 0.03648 0.03751 0.04406 0.04447 0.04472 Eigenvalues --- 0.04577 0.05572 0.06105 0.06633 0.06995 Eigenvalues --- 0.07170 0.09201 0.11055 0.11923 0.12088 Eigenvalues --- 0.12268 0.13650 0.14202 0.14723 0.15004 Eigenvalues --- 0.15860 0.17799 0.19520 0.20539 0.21807 Eigenvalues --- 0.23470 0.23980 0.26265 0.26856 0.29169 Eigenvalues --- 0.30295 0.32576 0.32662 0.32866 0.33101 Eigenvalues --- 0.33130 0.33311 0.33500 0.33575 0.33817 Eigenvalues --- 0.34050 0.35509 0.40884 0.61807 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.74912 0.57779 0.11969 0.11329 -0.11041 A19 R6 A33 D26 D15 1 0.08975 -0.07289 0.06696 -0.05984 -0.05445 RFO step: Lambda0=5.861686516D-07 Lambda=-4.92074382D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01025332 RMS(Int)= 0.00010858 Iteration 2 RMS(Cart)= 0.00011286 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05763 -0.00013 0.00000 -0.00024 -0.00024 2.05740 R2 2.05685 0.00001 0.00000 0.00005 0.00005 2.05690 R3 2.05642 -0.00009 0.00000 -0.00021 -0.00021 2.05621 R4 2.85943 0.00036 0.00000 0.00067 0.00067 2.86010 R5 2.06312 -0.00002 0.00000 0.00005 0.00005 2.06317 R6 2.93302 0.00063 0.00000 0.00142 0.00142 2.93445 R7 2.70320 -0.00029 0.00000 -0.00064 -0.00064 2.70256 R8 2.45541 -0.00042 0.00000 -0.00145 -0.00145 2.45396 R9 2.84715 0.00034 0.00000 0.00007 0.00007 2.84721 R10 2.57698 0.00013 0.00000 0.00115 0.00115 2.57813 R11 2.48730 -0.00002 0.00000 -0.00268 -0.00268 2.48462 R12 2.06047 -0.00002 0.00000 0.00000 0.00000 2.06047 R13 2.05865 -0.00018 0.00000 -0.00033 -0.00033 2.05832 R14 2.88919 0.00062 0.00000 0.00179 0.00179 2.89097 R15 2.06092 -0.00020 0.00000 -0.00050 -0.00050 2.06041 R16 2.05791 -0.00003 0.00000 -0.00007 -0.00007 2.05784 R17 2.05654 -0.00001 0.00000 0.00001 0.00001 2.05655 R18 2.64872 -0.00050 0.00000 -0.00081 -0.00081 2.64791 R19 1.84557 -0.00026 0.00000 -0.00021 -0.00021 1.84536 R20 2.68290 -0.00045 0.00000 -0.00118 -0.00118 2.68172 A1 1.89129 -0.00010 0.00000 -0.00035 -0.00035 1.89094 A2 1.90416 -0.00007 0.00000 0.00017 0.00017 1.90433 A3 1.93763 0.00022 0.00000 0.00141 0.00141 1.93905 A4 1.89392 -0.00006 0.00000 -0.00059 -0.00059 1.89334 A5 1.90142 -0.00008 0.00000 -0.00126 -0.00126 1.90016 A6 1.93440 0.00008 0.00000 0.00054 0.00054 1.93495 A7 1.94731 -0.00011 0.00000 0.00012 0.00012 1.94743 A8 1.99118 0.00076 0.00000 0.00331 0.00332 1.99449 A9 1.95407 -0.00037 0.00000 -0.00139 -0.00139 1.95268 A10 1.93942 -0.00030 0.00000 -0.00166 -0.00166 1.93776 A11 1.83997 0.00007 0.00000 -0.00041 -0.00041 1.83956 A12 1.77964 -0.00010 0.00000 -0.00036 -0.00035 1.77929 A13 1.53631 -0.00024 0.00000 -0.00146 -0.00147 1.53485 A14 2.10480 0.00074 0.00000 0.00356 0.00356 2.10836 A15 2.01681 -0.00032 0.00000 -0.00133 -0.00133 2.01548 A16 1.97296 0.00002 0.00000 0.00194 0.00194 1.97491 A17 1.92749 0.00004 0.00000 -0.00163 -0.00163 1.92586 A18 1.88058 -0.00024 0.00000 -0.00125 -0.00125 1.87933 A19 2.32436 0.00015 0.00000 0.00200 0.00200 2.32637 A20 1.88332 -0.00017 0.00000 -0.00176 -0.00176 1.88156 A21 1.88369 -0.00009 0.00000 0.00078 0.00078 1.88447 A22 1.98409 0.00040 0.00000 0.00173 0.00173 1.98582 A23 1.86439 0.00001 0.00000 -0.00075 -0.00075 1.86364 A24 1.91601 -0.00015 0.00000 -0.00130 -0.00130 1.91471 A25 1.92793 -0.00002 0.00000 0.00112 0.00112 1.92904 A26 1.94627 0.00031 0.00000 0.00203 0.00202 1.94829 A27 1.92286 0.00006 0.00000 0.00028 0.00028 1.92314 A28 1.93472 0.00001 0.00000 -0.00034 -0.00034 1.93438 A29 1.88225 -0.00016 0.00000 -0.00044 -0.00044 1.88181 A30 1.88539 -0.00017 0.00000 -0.00142 -0.00142 1.88397 A31 1.89050 -0.00007 0.00000 -0.00019 -0.00019 1.89031 A32 1.82922 -0.00004 0.00000 0.00001 0.00001 1.82923 A33 1.60862 0.00003 0.00000 0.00019 0.00019 1.60881 A34 2.00821 -0.00084 0.00000 0.00000 0.00000 2.00822 A35 1.83559 -0.00056 0.00000 -0.00133 -0.00133 1.83426 D1 -1.05805 -0.00005 0.00000 0.00348 0.00348 -1.05456 D2 1.15771 0.00006 0.00000 0.00406 0.00407 1.16177 D3 -3.11559 0.00018 0.00000 0.00483 0.00483 -3.11075 D4 1.02333 -0.00009 0.00000 0.00312 0.00312 1.02645 D5 -3.04410 0.00002 0.00000 0.00370 0.00370 -3.04040 D6 -1.03421 0.00014 0.00000 0.00447 0.00447 -1.02974 D7 3.10600 -0.00017 0.00000 0.00193 0.00193 3.10793 D8 -0.96144 -0.00005 0.00000 0.00251 0.00251 -0.95892 D9 1.04845 0.00006 0.00000 0.00328 0.00328 1.05174 D10 1.54110 -0.00012 0.00000 -0.00122 -0.00122 1.53989 D11 -0.47928 -0.00018 0.00000 -0.00347 -0.00347 -0.48275 D12 -2.79144 -0.00025 0.00000 -0.00398 -0.00398 -2.79542 D13 -2.52225 0.00009 0.00000 0.00027 0.00027 -2.52198 D14 1.74055 0.00003 0.00000 -0.00199 -0.00199 1.73857 D15 -0.57161 -0.00004 0.00000 -0.00249 -0.00249 -0.57410 D16 -0.56891 0.00000 0.00000 -0.00101 -0.00101 -0.56993 D17 -2.58929 -0.00005 0.00000 -0.00327 -0.00326 -2.59256 D18 1.38173 -0.00013 0.00000 -0.00377 -0.00377 1.37796 D19 -1.32471 -0.00046 0.00000 -0.00368 -0.00367 -1.32839 D20 2.83792 -0.00016 0.00000 -0.00277 -0.00277 2.83515 D21 0.81090 0.00019 0.00000 -0.00065 -0.00065 0.81026 D22 0.23052 -0.00020 0.00000 0.00355 0.00355 0.23408 D23 2.37029 0.00051 0.00000 0.00725 0.00725 2.37754 D24 -1.80454 0.00024 0.00000 0.00581 0.00580 -1.79873 D25 2.92378 0.00002 0.00000 0.00484 0.00484 2.92862 D26 0.91493 0.00013 0.00000 0.00621 0.00622 0.92114 D27 -1.22998 -0.00004 0.00000 0.00305 0.00305 -1.22693 D28 1.14347 -0.00010 0.00000 0.00337 0.00337 1.14684 D29 -0.86538 0.00002 0.00000 0.00475 0.00475 -0.86063 D30 -3.01028 -0.00015 0.00000 0.00158 0.00158 -3.00870 D31 -0.99133 0.00001 0.00000 0.00506 0.00506 -0.98626 D32 -3.00018 0.00012 0.00000 0.00644 0.00644 -2.99374 D33 1.13810 -0.00005 0.00000 0.00327 0.00327 1.14137 D34 -0.71323 0.00037 0.00000 0.00069 0.00069 -0.71254 D35 0.99539 -0.00004 0.00000 -0.00251 -0.00251 0.99288 D36 -3.12519 -0.00015 0.00000 -0.00197 -0.00196 -3.12716 D37 0.23129 0.00030 0.00000 -0.00392 -0.00392 0.22737 D38 1.06522 -0.00002 0.00000 -0.03156 -0.03156 1.03367 D39 -3.12850 0.00002 0.00000 -0.03061 -0.03061 3.12408 D40 -1.03616 -0.00002 0.00000 -0.03089 -0.03089 -1.06705 D41 -3.10675 -0.00008 0.00000 -0.03359 -0.03359 -3.14034 D42 -1.01729 -0.00004 0.00000 -0.03265 -0.03265 -1.04993 D43 1.07505 -0.00008 0.00000 -0.03292 -0.03292 1.04213 D44 -1.05522 -0.00017 0.00000 -0.03463 -0.03463 -1.08985 D45 1.03425 -0.00013 0.00000 -0.03369 -0.03369 1.00056 D46 3.12658 -0.00017 0.00000 -0.03396 -0.03397 3.09262 D47 -0.60811 -0.00032 0.00000 0.00179 0.00178 -0.60633 D48 -0.14200 0.00008 0.00000 0.00799 0.00799 -0.13401 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.044526 0.001800 NO RMS Displacement 0.010254 0.001200 NO Predicted change in Energy=-2.456704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221233 -2.115086 -0.523954 2 1 0 -0.796821 -2.340083 -0.837438 3 1 0 0.906889 -2.662804 -1.167879 4 1 0 0.362417 -2.456257 0.499585 5 6 0 0.513741 -0.634980 -0.643985 6 1 0 0.408439 -0.287052 -1.673474 7 6 0 -0.299959 0.257790 0.331808 8 1 0 0.645834 0.084650 1.204622 9 6 0 -1.653211 -0.178513 0.830242 10 1 0 -1.933331 0.479344 1.653421 11 1 0 -1.550839 -1.179108 1.248240 12 6 0 -2.743076 -0.154478 -0.243078 13 1 0 -2.494779 -0.804393 -1.082579 14 1 0 -3.689137 -0.495961 0.174286 15 1 0 -2.883726 0.853182 -0.629329 16 8 0 1.860399 -0.326165 -0.274630 17 8 0 1.870653 -0.386760 1.125233 18 1 0 1.488003 1.460453 -0.397606 19 8 0 -0.390676 1.574300 -0.014396 20 8 0 0.803491 2.144865 -0.526534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088728 0.000000 3 H 1.088466 1.765210 0.000000 4 H 1.088099 1.773403 1.766224 0.000000 5 C 1.513500 2.159252 2.130986 2.155852 0.000000 6 H 2.167523 2.523201 2.479572 3.070790 1.091783 7 C 2.575754 2.891876 3.497915 2.798739 1.552842 8 H 2.829682 3.482900 3.639425 2.652096 1.988131 9 C 3.016240 2.861284 4.088802 3.059446 2.660336 10 H 4.014247 3.930038 5.089173 3.901224 3.536659 11 H 2.675250 2.503289 3.752254 2.419119 2.852907 12 C 3.565110 2.986309 4.524291 3.936219 3.316394 13 H 3.067035 2.302499 3.877153 3.659981 3.045038 14 H 4.289534 3.576292 5.255480 4.512612 4.284049 15 H 4.296800 3.820396 5.198169 4.771192 3.709127 16 O 2.439112 3.381336 2.677118 2.716736 1.430133 17 O 2.903018 3.844862 3.371585 2.636101 2.243425 18 H 3.795412 4.456225 4.234651 4.172830 2.323947 19 O 3.774342 4.020541 4.579001 4.132398 2.468861 20 O 4.299560 4.772045 4.851360 4.734742 2.797372 6 7 8 9 10 6 H 0.000000 7 C 2.195412 0.000000 8 H 2.911693 1.298579 0.000000 9 C 3.245116 1.506681 2.344147 0.000000 10 H 4.139986 2.112736 2.647508 1.090352 0.000000 11 H 3.629179 2.114054 2.534632 1.089217 1.749553 12 C 3.463475 2.543478 3.692930 1.529836 2.157342 13 H 3.007569 2.818857 3.985617 2.181478 3.073907 14 H 4.499777 3.475555 4.493404 2.162417 2.494377 15 H 3.637131 2.820307 4.051150 2.170002 2.500791 16 O 2.016552 2.318602 1.957581 3.686190 4.331122 17 O 3.159237 2.399276 1.314804 3.542316 3.936929 18 H 2.418072 2.274918 2.273591 3.749806 4.107896 19 O 2.618350 1.364290 2.186188 2.319432 2.521970 20 O 2.717675 2.348490 2.695597 3.643392 3.875095 11 12 13 14 15 11 H 0.000000 12 C 2.166870 0.000000 13 H 2.542470 1.090323 0.000000 14 H 2.488451 1.088960 1.761060 0.000000 15 H 3.071166 1.088279 1.761894 1.764843 0.000000 16 O 3.831864 4.606784 4.455228 5.570252 4.901367 17 O 3.514192 4.817959 4.909771 5.641586 5.217285 18 H 4.348637 4.531436 4.632631 5.563937 4.419784 19 O 3.243684 2.928269 3.350589 3.898901 2.667106 20 O 4.443139 4.236208 4.459360 5.258214 3.908271 16 17 18 19 20 16 O 0.000000 17 O 1.401212 0.000000 18 H 1.829154 2.424388 0.000000 19 O 2.957504 3.202830 1.920740 0.000000 20 O 2.699351 3.205666 0.976524 1.419106 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213195 -2.115293 -0.513100 2 1 0 -0.805796 -2.336812 -0.826014 3 1 0 0.896469 -2.669546 -1.153958 4 1 0 0.352176 -2.452111 0.512180 5 6 0 0.513054 -0.637255 -0.640259 6 1 0 0.409991 -0.293885 -1.671503 7 6 0 -0.296730 0.264307 0.330696 8 1 0 0.647756 0.090810 1.204855 9 6 0 -1.652369 -0.162865 0.830553 10 1 0 -1.929661 0.500409 1.650336 11 1 0 -1.555141 -1.161882 1.253524 12 6 0 -2.741558 -0.138747 -0.243451 13 1 0 -2.496041 -0.794003 -1.079612 14 1 0 -3.689502 -0.473507 0.175085 15 1 0 -2.877044 0.867679 -0.634732 16 8 0 1.861031 -0.333261 -0.271712 17 8 0 1.870276 -0.387013 1.128438 18 1 0 1.497507 1.454542 -0.403677 19 8 0 -0.380782 1.579528 -0.022031 20 8 0 0.816442 2.141674 -0.536335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9566456 1.4538716 1.0278848 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 521.4288076725 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 = 521.4159165490 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 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts105.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000876 0.000433 -0.001239 Ang= 0.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.810570795 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, 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 6 -0.000000199 0.000013918 0.000019487 2 1 -0.000032529 0.000016512 0.000009059 3 1 -0.000001111 0.000000126 -0.000001885 4 1 0.000005883 -0.000002063 -0.000001749 5 6 0.000012308 0.000000378 0.000010921 6 1 0.000003099 -0.000004831 -0.000000688 7 6 -0.000013202 0.000019756 -0.000040804 8 1 -0.000011490 -0.000004861 0.000015734 9 6 -0.000007051 -0.000019882 -0.000027040 10 1 0.000000810 0.000004182 -0.000000971 11 1 -0.000005495 -0.000019776 -0.000004903 12 6 0.000016706 -0.000000053 0.000021919 13 1 0.000024494 -0.000004455 -0.000011348 14 1 0.000004670 -0.000011392 0.000000130 15 1 0.000002004 0.000004536 0.000005077 16 8 -0.000001206 0.000031252 -0.000050874 17 8 -0.000011956 -0.000005526 0.000043222 18 1 0.000002197 -0.000005560 0.000012154 19 8 -0.000009276 -0.000019087 0.000035762 20 8 0.000021343 0.000006826 -0.000033203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050874 RMS 0.000017052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071538 RMS 0.000020533 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07628 0.00132 0.00156 0.00279 0.00388 Eigenvalues --- 0.00739 0.01580 0.02470 0.03058 0.03357 Eigenvalues --- 0.03700 0.03750 0.04413 0.04448 0.04472 Eigenvalues --- 0.04579 0.05576 0.06106 0.06641 0.07004 Eigenvalues --- 0.07171 0.09202 0.11060 0.11925 0.12095 Eigenvalues --- 0.12275 0.13667 0.14298 0.14725 0.15009 Eigenvalues --- 0.15870 0.17805 0.19527 0.20578 0.21820 Eigenvalues --- 0.23635 0.23992 0.26276 0.26864 0.29200 Eigenvalues --- 0.30315 0.32587 0.32662 0.32871 0.33102 Eigenvalues --- 0.33137 0.33327 0.33503 0.33583 0.33824 Eigenvalues --- 0.34060 0.35509 0.40887 0.61837 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.74989 0.57662 0.11820 0.11272 -0.11079 A19 R6 A33 D26 D15 1 0.09029 -0.07186 0.06718 -0.05659 -0.05388 RFO step: Lambda0=2.014336198D-10 Lambda=-1.00153896D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238739 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00001087 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05740 0.00003 0.00000 0.00005 0.00005 2.05745 R2 2.05690 0.00000 0.00000 -0.00002 -0.00002 2.05689 R3 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R4 2.86010 -0.00002 0.00000 0.00000 0.00000 2.86010 R5 2.06317 0.00000 0.00000 -0.00005 -0.00005 2.06312 R6 2.93445 -0.00006 0.00000 -0.00026 -0.00026 2.93419 R7 2.70256 0.00000 0.00000 0.00001 0.00001 2.70257 R8 2.45396 -0.00001 0.00000 -0.00040 -0.00040 2.45356 R9 2.84721 -0.00003 0.00000 -0.00002 -0.00002 2.84719 R10 2.57813 -0.00002 0.00000 0.00006 0.00006 2.57819 R11 2.48462 -0.00001 0.00000 0.00079 0.00079 2.48541 R12 2.06047 0.00000 0.00000 0.00001 0.00001 2.06048 R13 2.05832 0.00002 0.00000 0.00002 0.00002 2.05835 R14 2.89097 -0.00005 0.00000 -0.00020 -0.00020 2.89078 R15 2.06041 0.00001 0.00000 0.00004 0.00004 2.06045 R16 2.05784 0.00000 0.00000 -0.00001 -0.00001 2.05783 R17 2.05655 0.00000 0.00000 0.00000 0.00000 2.05654 R18 2.64791 0.00005 0.00000 0.00039 0.00039 2.64829 R19 1.84536 0.00001 0.00000 -0.00012 -0.00012 1.84524 R20 2.68172 0.00003 0.00000 0.00043 0.00043 2.68215 A1 1.89094 0.00001 0.00000 0.00007 0.00007 1.89101 A2 1.90433 0.00001 0.00000 -0.00007 -0.00007 1.90426 A3 1.93905 -0.00003 0.00000 -0.00009 -0.00009 1.93895 A4 1.89334 0.00000 0.00000 0.00006 0.00006 1.89340 A5 1.90016 0.00001 0.00000 0.00022 0.00022 1.90037 A6 1.93495 0.00000 0.00000 -0.00018 -0.00018 1.93477 A7 1.94743 0.00002 0.00000 0.00009 0.00009 1.94752 A8 1.99449 -0.00007 0.00000 -0.00048 -0.00048 1.99401 A9 1.95268 0.00004 0.00000 0.00014 0.00014 1.95282 A10 1.93776 0.00002 0.00000 0.00016 0.00016 1.93791 A11 1.83956 -0.00002 0.00000 0.00012 0.00012 1.83967 A12 1.77929 0.00001 0.00000 0.00003 0.00003 1.77931 A13 1.53485 0.00003 0.00000 0.00030 0.00030 1.53515 A14 2.10836 -0.00006 0.00000 -0.00028 -0.00028 2.10807 A15 2.01548 0.00000 0.00000 0.00041 0.00041 2.01589 A16 1.97491 -0.00001 0.00000 -0.00071 -0.00071 1.97419 A17 1.92586 -0.00001 0.00000 0.00010 0.00010 1.92596 A18 1.87933 0.00005 0.00000 0.00013 0.00013 1.87946 A19 2.32637 -0.00002 0.00000 -0.00030 -0.00030 2.32607 A20 1.88156 0.00002 0.00000 0.00019 0.00019 1.88175 A21 1.88447 0.00001 0.00000 0.00002 0.00002 1.88449 A22 1.98582 -0.00004 0.00000 -0.00045 -0.00045 1.98537 A23 1.86364 0.00000 0.00000 0.00007 0.00007 1.86370 A24 1.91471 0.00002 0.00000 0.00006 0.00006 1.91477 A25 1.92904 0.00000 0.00000 0.00016 0.00016 1.92920 A26 1.94829 -0.00002 0.00000 -0.00013 -0.00013 1.94816 A27 1.92314 0.00000 0.00000 0.00011 0.00011 1.92325 A28 1.93438 -0.00001 0.00000 -0.00011 -0.00011 1.93427 A29 1.88181 0.00001 0.00000 0.00011 0.00011 1.88191 A30 1.88397 0.00001 0.00000 -0.00012 -0.00012 1.88385 A31 1.89031 0.00001 0.00000 0.00015 0.00015 1.89046 A32 1.82923 -0.00002 0.00000 -0.00013 -0.00013 1.82910 A33 1.60881 0.00001 0.00000 -0.00010 -0.00010 1.60870 A34 2.00822 -0.00004 0.00000 -0.00021 -0.00021 2.00801 A35 1.83426 -0.00001 0.00000 -0.00023 -0.00023 1.83403 D1 -1.05456 0.00000 0.00000 -0.00320 -0.00320 -1.05776 D2 1.16177 -0.00002 0.00000 -0.00331 -0.00331 1.15846 D3 -3.11075 -0.00002 0.00000 -0.00350 -0.00350 -3.11425 D4 1.02645 0.00000 0.00000 -0.00303 -0.00303 1.02342 D5 -3.04040 -0.00001 0.00000 -0.00314 -0.00314 -3.04353 D6 -1.02974 -0.00001 0.00000 -0.00333 -0.00333 -1.03306 D7 3.10793 0.00001 0.00000 -0.00292 -0.00292 3.10501 D8 -0.95892 -0.00001 0.00000 -0.00303 -0.00303 -0.96195 D9 1.05174 -0.00001 0.00000 -0.00322 -0.00322 1.04852 D10 1.53989 0.00001 0.00000 -0.00022 -0.00022 1.53967 D11 -0.48275 0.00002 0.00000 0.00050 0.00050 -0.48224 D12 -2.79542 0.00001 0.00000 0.00011 0.00011 -2.79531 D13 -2.52198 -0.00001 0.00000 -0.00036 -0.00036 -2.52234 D14 1.73857 0.00000 0.00000 0.00036 0.00036 1.73893 D15 -0.57410 -0.00001 0.00000 -0.00003 -0.00003 -0.57413 D16 -0.56993 -0.00001 0.00000 -0.00015 -0.00015 -0.57008 D17 -2.59256 0.00000 0.00000 0.00057 0.00057 -2.59199 D18 1.37796 -0.00001 0.00000 0.00018 0.00018 1.37813 D19 -1.32839 0.00004 0.00000 0.00070 0.00070 -1.32769 D20 2.83515 0.00001 0.00000 0.00044 0.00044 2.83558 D21 0.81026 -0.00001 0.00000 0.00021 0.00021 0.81047 D22 0.23408 0.00001 0.00000 -0.00019 -0.00019 0.23389 D23 2.37754 -0.00005 0.00000 -0.00052 -0.00052 2.37702 D24 -1.79873 0.00001 0.00000 -0.00076 -0.00076 -1.79950 D25 2.92862 0.00000 0.00000 0.00072 0.00072 2.92934 D26 0.92114 -0.00001 0.00000 0.00054 0.00054 0.92169 D27 -1.22693 0.00001 0.00000 0.00063 0.00063 -1.22630 D28 1.14684 0.00001 0.00000 0.00099 0.00099 1.14783 D29 -0.86063 0.00000 0.00000 0.00081 0.00081 -0.85982 D30 -3.00870 0.00001 0.00000 0.00090 0.00090 -3.00781 D31 -0.98626 0.00000 0.00000 0.00122 0.00122 -0.98504 D32 -2.99374 -0.00002 0.00000 0.00104 0.00104 -2.99269 D33 1.14137 0.00000 0.00000 0.00113 0.00113 1.14251 D34 -0.71254 -0.00001 0.00000 0.00545 0.00545 -0.70709 D35 0.99288 0.00001 0.00000 0.00605 0.00605 0.99893 D36 -3.12716 0.00003 0.00000 0.00532 0.00532 -3.12184 D37 0.22737 -0.00002 0.00000 0.00031 0.00031 0.22768 D38 1.03367 -0.00001 0.00000 -0.00508 -0.00508 1.02859 D39 3.12408 -0.00001 0.00000 -0.00495 -0.00495 3.11912 D40 -1.06705 -0.00001 0.00000 -0.00476 -0.00476 -1.07181 D41 -3.14034 -0.00001 0.00000 -0.00510 -0.00510 3.13774 D42 -1.04993 -0.00001 0.00000 -0.00498 -0.00498 -1.05491 D43 1.04213 0.00000 0.00000 -0.00479 -0.00479 1.03734 D44 -1.08985 0.00000 0.00000 -0.00490 -0.00490 -1.09475 D45 1.00056 0.00000 0.00000 -0.00477 -0.00477 0.99578 D46 3.09262 0.00000 0.00000 -0.00458 -0.00458 3.08804 D47 -0.60633 0.00002 0.00000 -0.00022 -0.00022 -0.60655 D48 -0.13401 -0.00001 0.00000 -0.01137 -0.01137 -0.14538 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.009924 0.001800 NO RMS Displacement 0.002388 0.001200 NO Predicted change in Energy=-5.006687D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220082 -2.114579 -0.523577 2 1 0 -0.799206 -2.338251 -0.834084 3 1 0 0.903195 -2.662851 -1.169713 4 1 0 0.363838 -2.456239 0.499439 5 6 0 0.513753 -0.634710 -0.643669 6 1 0 0.408803 -0.286671 -1.673127 7 6 0 -0.299674 0.258074 0.332122 8 1 0 0.645380 0.084295 1.205292 9 6 0 -1.652896 -0.178415 0.830441 10 1 0 -1.933613 0.479675 1.653237 11 1 0 -1.550354 -1.178847 1.248821 12 6 0 -2.741994 -0.154951 -0.243523 13 1 0 -2.490525 -0.801219 -1.084921 14 1 0 -3.687145 -0.501213 0.171944 15 1 0 -2.885840 0.853421 -0.626723 16 8 0 1.860491 -0.326687 -0.273922 17 8 0 1.870299 -0.388053 1.126116 18 1 0 1.488565 1.461860 -0.396598 19 8 0 -0.390157 1.574824 -0.013358 20 8 0 0.802539 2.143479 -0.531642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088756 0.000000 3 H 1.088457 1.765271 0.000000 4 H 1.088099 1.773380 1.766257 0.000000 5 C 1.513499 2.159206 2.131137 2.155722 0.000000 6 H 2.167564 2.524334 2.478726 3.070683 1.091756 7 C 2.575238 2.889718 3.497744 2.799240 1.552706 8 H 2.829296 3.480605 3.640595 2.651756 1.988203 9 C 3.014987 2.857328 4.087376 3.060272 2.659995 10 H 4.013362 3.926112 5.088418 3.902451 3.536557 11 H 2.674216 2.499387 3.751197 2.420214 2.852742 12 C 3.562649 2.981608 4.520487 3.936257 3.315144 13 H 3.063888 2.299119 3.871718 3.660147 3.041072 14 H 4.284055 3.567492 5.248233 4.509972 4.281424 15 H 4.297256 3.818875 5.197672 4.773102 3.711072 16 O 2.439227 3.381443 2.678903 2.715336 1.430138 17 O 2.902687 3.843424 3.373548 2.634301 2.243478 18 H 3.796853 4.457144 4.237170 4.173655 2.325276 19 O 3.774177 4.019088 4.579062 4.132909 2.469086 20 O 4.297718 4.768958 4.849544 4.734237 2.795404 6 7 8 9 10 6 H 0.000000 7 C 2.195384 0.000000 8 H 2.911852 1.298366 0.000000 9 C 3.245024 1.506670 2.343418 0.000000 10 H 4.139916 2.112867 2.647298 1.090357 0.000000 11 H 3.629332 2.114067 2.533509 1.089229 1.749610 12 C 3.462462 2.543007 3.691966 1.529733 2.157297 13 H 3.002807 2.816015 3.982853 2.181311 3.073817 14 H 4.497456 3.475217 4.492372 2.162403 2.496246 15 H 3.639979 2.821715 4.051833 2.169830 2.498928 16 O 2.016625 2.318523 1.957926 3.685850 4.331211 17 O 3.159432 2.399310 1.315222 3.541790 3.937074 18 H 2.419250 2.275507 2.274796 3.750321 4.108262 19 O 2.618842 1.364321 2.186120 2.319559 2.521735 20 O 2.713604 2.348556 2.698496 3.643573 3.876657 11 12 13 14 15 11 H 0.000000 12 C 2.166901 0.000000 13 H 2.544185 1.090344 0.000000 14 H 2.486912 1.088954 1.761140 0.000000 15 H 3.071042 1.088277 1.761832 1.764934 0.000000 16 O 3.831290 4.605789 4.451319 5.568261 4.903548 17 O 3.513015 4.817001 4.906748 5.639897 5.218674 18 H 4.349225 4.531571 4.629090 5.564609 4.422508 19 O 3.243741 2.928521 3.347443 3.900564 2.669284 20 O 4.443422 4.234325 4.452150 5.258013 3.908636 16 17 18 19 20 16 O 0.000000 17 O 1.401416 0.000000 18 H 1.830923 2.426223 0.000000 19 O 2.957880 3.203271 1.920736 0.000000 20 O 2.699520 3.208883 0.976460 1.419335 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212419 -2.113917 -0.515078 2 1 0 -0.807775 -2.333895 -0.825245 3 1 0 0.893220 -2.667836 -1.158835 4 1 0 0.354069 -2.452440 0.509273 5 6 0 0.513183 -0.635919 -0.640540 6 1 0 0.410372 -0.291225 -1.671339 7 6 0 -0.296446 0.264355 0.331522 8 1 0 0.647361 0.089341 1.205793 9 6 0 -1.651963 -0.163834 0.830805 10 1 0 -1.929932 0.498646 1.651008 11 1 0 -1.554376 -1.163176 1.252960 12 6 0 -2.740433 -0.139196 -0.243768 13 1 0 -2.491647 -0.789785 -1.082630 14 1 0 -3.687415 -0.479409 0.172526 15 1 0 -2.879301 0.868412 -0.630792 16 8 0 1.861197 -0.332927 -0.271288 17 8 0 1.870056 -0.389119 1.128973 18 1 0 1.497840 1.456899 -0.400808 19 8 0 -0.380502 1.580223 -0.018906 20 8 0 0.815127 2.141264 -0.538725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9563879 1.4541048 1.0283669 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 521.4445233852 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 = 521.4316276827 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 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts105.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000365 -0.000044 -0.000032 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.810571027 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, 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 6 0.000001781 -0.000004724 -0.000006446 2 1 0.000013056 -0.000008766 -0.000007252 3 1 0.000006649 -0.000000282 0.000001161 4 1 -0.000000501 -0.000000244 0.000000630 5 6 0.000020682 0.000007634 0.000029814 6 1 0.000006773 0.000006759 -0.000000062 7 6 0.000014790 -0.000010004 0.000020756 8 1 -0.000014646 0.000004807 -0.000017825 9 6 0.000005774 0.000016473 0.000013023 10 1 -0.000003606 -0.000011049 0.000009110 11 1 0.000001457 -0.000000564 -0.000008344 12 6 -0.000009320 0.000002040 -0.000009999 13 1 -0.000011356 -0.000001176 0.000000476 14 1 -0.000004174 0.000004122 -0.000001759 15 1 0.000000974 -0.000001023 -0.000007471 16 8 -0.000015286 -0.000022765 0.000061573 17 8 -0.000005770 0.000019982 -0.000079620 18 1 -0.000008783 -0.000003575 0.000005016 19 8 0.000076609 0.000031351 -0.000045749 20 8 -0.000075104 -0.000028998 0.000042969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079620 RMS 0.000023476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098876 RMS 0.000015966 Search for a saddle point. Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07660 0.00155 0.00196 0.00243 0.00406 Eigenvalues --- 0.00760 0.01580 0.02472 0.03058 0.03357 Eigenvalues --- 0.03715 0.03752 0.04419 0.04449 0.04472 Eigenvalues --- 0.04581 0.05576 0.06110 0.06643 0.07018 Eigenvalues --- 0.07172 0.09201 0.11062 0.11925 0.12097 Eigenvalues --- 0.12277 0.13675 0.14374 0.14731 0.15019 Eigenvalues --- 0.15877 0.17823 0.19526 0.20614 0.21827 Eigenvalues --- 0.23822 0.24009 0.26295 0.26868 0.29258 Eigenvalues --- 0.30332 0.32624 0.32663 0.32874 0.33103 Eigenvalues --- 0.33151 0.33334 0.33507 0.33589 0.33828 Eigenvalues --- 0.34066 0.35550 0.40891 0.61871 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.75068 0.57533 0.11818 0.11102 -0.11092 A19 R6 A33 D26 D15 1 0.09066 -0.07177 0.06748 -0.05716 -0.05448 RFO step: Lambda0=3.815396825D-09 Lambda=-3.06376167D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095439 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05745 -0.00001 0.00000 0.00000 0.00000 2.05746 R2 2.05689 0.00000 0.00000 0.00001 0.00001 2.05690 R3 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R4 2.86010 0.00001 0.00000 0.00000 0.00000 2.86010 R5 2.06312 0.00000 0.00000 0.00002 0.00002 2.06314 R6 2.93419 0.00002 0.00000 0.00006 0.00006 2.93425 R7 2.70257 -0.00003 0.00000 -0.00006 -0.00006 2.70251 R8 2.45356 -0.00003 0.00000 0.00012 0.00012 2.45367 R9 2.84719 0.00001 0.00000 -0.00001 -0.00001 2.84719 R10 2.57819 0.00000 0.00000 -0.00003 -0.00003 2.57816 R11 2.48541 0.00000 0.00000 -0.00039 -0.00039 2.48502 R12 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R13 2.05835 0.00000 0.00000 0.00000 0.00000 2.05834 R14 2.89078 0.00003 0.00000 0.00006 0.00006 2.89084 R15 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 R16 2.05783 0.00000 0.00000 0.00001 0.00001 2.05783 R17 2.05654 0.00000 0.00000 0.00000 0.00000 2.05655 R18 2.64829 -0.00008 0.00000 -0.00023 -0.00023 2.64807 R19 1.84524 0.00000 0.00000 0.00004 0.00004 1.84528 R20 2.68215 -0.00010 0.00000 -0.00034 -0.00034 2.68182 A1 1.89101 -0.00001 0.00000 -0.00001 -0.00001 1.89100 A2 1.90426 0.00000 0.00000 0.00003 0.00003 1.90429 A3 1.93895 0.00001 0.00000 -0.00001 -0.00001 1.93894 A4 1.89340 0.00000 0.00000 -0.00003 -0.00003 1.89337 A5 1.90037 0.00000 0.00000 -0.00006 -0.00006 1.90031 A6 1.93477 0.00000 0.00000 0.00008 0.00008 1.93485 A7 1.94752 -0.00001 0.00000 -0.00006 -0.00006 1.94746 A8 1.99401 0.00003 0.00000 0.00014 0.00014 1.99415 A9 1.95282 -0.00002 0.00000 0.00002 0.00002 1.95284 A10 1.93791 -0.00001 0.00000 -0.00005 -0.00005 1.93786 A11 1.83967 0.00000 0.00000 -0.00008 -0.00008 1.83959 A12 1.77931 0.00000 0.00000 0.00003 0.00003 1.77934 A13 1.53515 -0.00002 0.00000 -0.00014 -0.00014 1.53501 A14 2.10807 0.00003 0.00000 0.00011 0.00011 2.10819 A15 2.01589 0.00000 0.00000 -0.00014 -0.00014 2.01575 A16 1.97419 0.00001 0.00000 0.00019 0.00019 1.97439 A17 1.92596 0.00000 0.00000 -0.00007 -0.00008 1.92589 A18 1.87946 -0.00002 0.00000 0.00003 0.00003 1.87949 A19 2.32607 0.00000 0.00000 0.00013 0.00013 2.32620 A20 1.88175 -0.00001 0.00000 0.00000 0.00000 1.88174 A21 1.88449 -0.00001 0.00000 -0.00003 -0.00003 1.88446 A22 1.98537 0.00002 0.00000 0.00014 0.00014 1.98551 A23 1.86370 0.00000 0.00000 -0.00004 -0.00004 1.86367 A24 1.91477 -0.00001 0.00000 0.00003 0.00003 1.91480 A25 1.92920 0.00000 0.00000 -0.00011 -0.00011 1.92909 A26 1.94816 0.00001 0.00000 0.00000 0.00000 1.94817 A27 1.92325 0.00000 0.00000 -0.00004 -0.00004 1.92321 A28 1.93427 0.00000 0.00000 0.00005 0.00005 1.93432 A29 1.88191 -0.00001 0.00000 -0.00002 -0.00002 1.88189 A30 1.88385 -0.00001 0.00000 0.00004 0.00004 1.88389 A31 1.89046 0.00000 0.00000 -0.00004 -0.00004 1.89043 A32 1.82910 0.00001 0.00000 0.00007 0.00007 1.82918 A33 1.60870 0.00001 0.00000 0.00009 0.00009 1.60879 A34 2.00801 -0.00001 0.00000 0.00007 0.00007 2.00808 A35 1.83403 -0.00002 0.00000 0.00008 0.00008 1.83411 D1 -1.05776 0.00000 0.00000 0.00104 0.00104 -1.05672 D2 1.15846 0.00001 0.00000 0.00103 0.00103 1.15949 D3 -3.11425 0.00001 0.00000 0.00117 0.00117 -3.11308 D4 1.02342 0.00000 0.00000 0.00097 0.00097 1.02440 D5 -3.04353 0.00000 0.00000 0.00097 0.00097 -3.04257 D6 -1.03306 0.00001 0.00000 0.00111 0.00111 -1.03196 D7 3.10501 -0.00001 0.00000 0.00095 0.00095 3.10595 D8 -0.96195 0.00000 0.00000 0.00094 0.00094 -0.96102 D9 1.04852 0.00001 0.00000 0.00108 0.00108 1.04959 D10 1.53967 0.00000 0.00000 0.00019 0.00019 1.53986 D11 -0.48224 -0.00001 0.00000 0.00002 0.00002 -0.48222 D12 -2.79531 -0.00001 0.00000 0.00002 0.00002 -2.79529 D13 -2.52234 0.00001 0.00000 0.00018 0.00018 -2.52216 D14 1.73893 0.00000 0.00000 0.00001 0.00001 1.73894 D15 -0.57413 0.00000 0.00000 0.00001 0.00001 -0.57412 D16 -0.57008 0.00001 0.00000 0.00008 0.00008 -0.57000 D17 -2.59199 0.00000 0.00000 -0.00009 -0.00009 -2.59208 D18 1.37813 0.00000 0.00000 -0.00009 -0.00009 1.37804 D19 -1.32769 -0.00002 0.00000 -0.00039 -0.00039 -1.32808 D20 2.83558 -0.00001 0.00000 -0.00028 -0.00028 2.83531 D21 0.81047 0.00000 0.00000 -0.00020 -0.00020 0.81027 D22 0.23389 0.00000 0.00000 0.00018 0.00018 0.23407 D23 2.37702 0.00002 0.00000 0.00029 0.00029 2.37731 D24 -1.79950 0.00001 0.00000 0.00040 0.00040 -1.79910 D25 2.92934 -0.00001 0.00000 -0.00114 -0.00114 2.92820 D26 0.92169 0.00000 0.00000 -0.00108 -0.00108 0.92061 D27 -1.22630 -0.00001 0.00000 -0.00101 -0.00101 -1.22731 D28 1.14783 -0.00001 0.00000 -0.00116 -0.00116 1.14667 D29 -0.85982 -0.00001 0.00000 -0.00110 -0.00110 -0.86092 D30 -3.00781 -0.00001 0.00000 -0.00103 -0.00103 -3.00884 D31 -0.98504 0.00000 0.00000 -0.00121 -0.00121 -0.98625 D32 -2.99269 0.00000 0.00000 -0.00115 -0.00115 -2.99384 D33 1.14251 -0.00001 0.00000 -0.00108 -0.00108 1.14143 D34 -0.70709 0.00001 0.00000 -0.00177 -0.00177 -0.70886 D35 0.99893 -0.00001 0.00000 -0.00203 -0.00203 0.99690 D36 -3.12184 -0.00002 0.00000 -0.00182 -0.00182 -3.12366 D37 0.22768 0.00001 0.00000 -0.00030 -0.00030 0.22737 D38 1.02859 0.00001 0.00000 0.00196 0.00196 1.03055 D39 3.11912 0.00001 0.00000 0.00191 0.00191 3.12103 D40 -1.07181 0.00000 0.00000 0.00187 0.00187 -1.06994 D41 3.13774 0.00001 0.00000 0.00208 0.00208 3.13982 D42 -1.05491 0.00001 0.00000 0.00203 0.00203 -1.05289 D43 1.03734 0.00000 0.00000 0.00199 0.00199 1.03932 D44 -1.09475 0.00000 0.00000 0.00198 0.00198 -1.09276 D45 0.99578 0.00000 0.00000 0.00193 0.00193 0.99772 D46 3.08804 0.00000 0.00000 0.00189 0.00189 3.08993 D47 -0.60655 -0.00001 0.00000 0.00023 0.00023 -0.60631 D48 -0.14538 0.00000 0.00000 0.00365 0.00365 -0.14173 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004302 0.001800 NO RMS Displacement 0.000954 0.001200 YES Predicted change in Energy=-1.512804D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220691 -2.114872 -0.523540 2 1 0 -0.798166 -2.339026 -0.835116 3 1 0 0.904729 -2.662992 -1.168836 4 1 0 0.363517 -2.456292 0.499688 5 6 0 0.513904 -0.634916 -0.643720 6 1 0 0.408923 -0.287047 -1.673246 7 6 0 -0.299828 0.257880 0.331856 8 1 0 0.645439 0.084564 1.204983 9 6 0 -1.652995 -0.178690 0.830244 10 1 0 -1.933313 0.478823 1.653640 11 1 0 -1.550511 -1.179445 1.247860 12 6 0 -2.742538 -0.154380 -0.243295 13 1 0 -2.492417 -0.801672 -1.084310 14 1 0 -3.688011 -0.498937 0.172865 15 1 0 -2.885109 0.853916 -0.627173 16 8 0 1.860524 -0.326440 -0.274048 17 8 0 1.870375 -0.387177 1.125898 18 1 0 1.488208 1.461365 -0.396944 19 8 0 -0.390486 1.574491 -0.014038 20 8 0 0.802606 2.143789 -0.530214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088759 0.000000 3 H 1.088463 1.765269 0.000000 4 H 1.088100 1.773404 1.766242 0.000000 5 C 1.513501 2.159201 2.131099 2.155785 0.000000 6 H 2.167533 2.523914 2.478985 3.070722 1.091768 7 C 2.575382 2.890344 3.497789 2.799094 1.552737 8 H 2.829438 3.481348 3.640235 2.651956 1.988128 9 C 3.015332 2.858532 4.087790 3.059911 2.660106 10 H 4.013365 3.927179 5.088404 3.901529 3.536545 11 H 2.673955 2.499888 3.750938 2.419422 2.852437 12 C 3.564097 2.983875 4.522423 3.936800 3.315972 13 H 3.065928 2.301313 3.874566 3.661035 3.043007 14 H 4.286511 3.571156 5.251339 4.511422 4.282685 15 H 4.297725 3.820138 5.198549 4.772931 3.710821 16 O 2.439218 3.381410 2.678370 2.715874 1.430105 17 O 2.902935 3.844009 3.373072 2.635147 2.243421 18 H 3.796327 4.456734 4.236341 4.173358 2.324772 19 O 3.774192 4.019451 4.579017 4.132753 2.468988 20 O 4.298239 4.769808 4.850094 4.734369 2.795968 6 7 8 9 10 6 H 0.000000 7 C 2.195383 0.000000 8 H 2.911741 1.298429 0.000000 9 C 3.245105 1.506667 2.343615 0.000000 10 H 4.140144 2.112866 2.647016 1.090359 0.000000 11 H 3.628858 2.114042 2.534118 1.089227 1.749585 12 C 3.463244 2.543145 3.692287 1.529765 2.157349 13 H 3.004906 2.817024 3.984020 2.181341 3.073863 14 H 4.498654 3.475318 4.492720 2.162405 2.495531 15 H 3.639603 2.821113 4.051354 2.169896 2.499745 16 O 2.016545 2.318549 1.957776 3.685934 4.331008 17 O 3.159284 2.399246 1.315015 3.541895 3.936561 18 H 2.418832 2.275213 2.274205 3.750057 4.108173 19 O 2.618654 1.364304 2.186100 2.319566 2.522291 20 O 2.714862 2.348442 2.697410 3.643451 3.876414 11 12 13 14 15 11 H 0.000000 12 C 2.166848 0.000000 13 H 2.543406 1.090345 0.000000 14 H 2.487491 1.088958 1.761131 0.000000 15 H 3.071068 1.088278 1.761861 1.764914 0.000000 16 O 3.831316 4.606379 4.453141 5.569177 4.902956 17 O 3.513549 4.817452 4.908236 5.640605 5.218065 18 H 4.348916 4.531384 4.630247 5.564234 4.421301 19 O 3.243795 2.928088 3.348096 3.899706 2.668016 20 O 4.443264 4.234613 4.454205 5.257753 3.907994 16 17 18 19 20 16 O 0.000000 17 O 1.401297 0.000000 18 H 1.830293 2.425326 0.000000 19 O 2.957734 3.202981 1.920651 0.000000 20 O 2.699416 3.207589 0.976480 1.419157 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213397 -2.114392 -0.514499 2 1 0 -0.806331 -2.335112 -0.825678 3 1 0 0.895216 -2.668217 -1.157268 4 1 0 0.354172 -2.452375 0.510153 5 6 0 0.513457 -0.636289 -0.640442 6 1 0 0.410558 -0.292056 -1.671399 7 6 0 -0.296629 0.264120 0.331165 8 1 0 0.647421 0.089957 1.205439 9 6 0 -1.652021 -0.164244 0.830628 10 1 0 -1.929705 0.497832 1.651256 11 1 0 -1.554328 -1.163782 1.252285 12 6 0 -2.740933 -0.139222 -0.243533 13 1 0 -2.493390 -0.791008 -1.081835 14 1 0 -3.688175 -0.477773 0.173536 15 1 0 -2.878695 0.868177 -0.631502 16 8 0 1.861304 -0.332520 -0.271344 17 8 0 1.870216 -0.387711 1.128837 18 1 0 1.497255 1.456470 -0.401557 19 8 0 -0.381079 1.579741 -0.020026 20 8 0 0.814856 2.141494 -0.537886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9566221 1.4539701 1.0282058 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 521.4447354935 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 = 521.4318418587 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 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts105.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000100 0.000016 -0.000121 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 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) = -497.810571184 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, 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 6 0.000000995 0.000000805 -0.000000936 2 1 0.000001932 0.000000038 -0.000000827 3 1 0.000002195 0.000001176 0.000000094 4 1 0.000001002 0.000000114 0.000000263 5 6 0.000002079 -0.000000081 0.000001461 6 1 0.000001966 0.000001389 0.000000607 7 6 0.000000243 0.000000741 0.000001388 8 1 -0.000002743 0.000001304 -0.000000195 9 6 -0.000001277 0.000000550 0.000000696 10 1 -0.000002212 -0.000001785 -0.000000586 11 1 -0.000000452 -0.000000828 -0.000001740 12 6 0.000000120 -0.000001402 -0.000002134 13 1 0.000001381 -0.000001472 -0.000002148 14 1 -0.000000221 -0.000001865 -0.000002669 15 1 0.000000052 -0.000001113 -0.000001937 16 8 -0.000000259 0.000001398 -0.000002080 17 8 -0.000002541 0.000000581 0.000005308 18 1 -0.000000387 0.000001074 0.000002030 19 8 -0.000003471 -0.000002774 0.000002648 20 8 0.000001598 0.000002150 0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005308 RMS 0.000001661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003440 RMS 0.000000694 Search for a saddle point. Step number 9 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07669 0.00137 0.00193 0.00221 0.00421 Eigenvalues --- 0.00762 0.01595 0.02479 0.03057 0.03357 Eigenvalues --- 0.03698 0.03752 0.04416 0.04450 0.04472 Eigenvalues --- 0.04580 0.05574 0.06109 0.06644 0.07013 Eigenvalues --- 0.07172 0.09200 0.11061 0.11926 0.12099 Eigenvalues --- 0.12279 0.13671 0.14374 0.14735 0.15022 Eigenvalues --- 0.15877 0.17835 0.19526 0.20659 0.21839 Eigenvalues --- 0.23861 0.24037 0.26322 0.26871 0.29256 Eigenvalues --- 0.30325 0.32658 0.32664 0.32874 0.33103 Eigenvalues --- 0.33170 0.33345 0.33509 0.33599 0.33832 Eigenvalues --- 0.34072 0.35545 0.40891 0.61893 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.75091 0.57435 0.11697 0.11336 -0.11124 A19 R6 A33 D26 D15 1 0.09092 -0.07126 0.06757 -0.05675 -0.05462 RFO step: Lambda0=4.916879404D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05746 0.00000 0.00000 0.00000 0.00000 2.05745 R2 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R3 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R4 2.86010 0.00000 0.00000 0.00000 0.00000 2.86010 R5 2.06314 0.00000 0.00000 0.00000 0.00000 2.06314 R6 2.93425 0.00000 0.00000 0.00000 0.00000 2.93425 R7 2.70251 0.00000 0.00000 0.00000 0.00000 2.70250 R8 2.45367 0.00000 0.00000 -0.00003 -0.00003 2.45365 R9 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R10 2.57816 0.00000 0.00000 0.00000 0.00000 2.57816 R11 2.48502 0.00000 0.00000 -0.00001 -0.00001 2.48501 R12 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R13 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 R14 2.89084 0.00000 0.00000 0.00000 0.00000 2.89084 R15 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 R16 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R17 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 R18 2.64807 0.00000 0.00000 0.00001 0.00001 2.64808 R19 1.84528 0.00000 0.00000 0.00000 0.00000 1.84528 R20 2.68182 0.00000 0.00000 0.00001 0.00001 2.68183 A1 1.89100 0.00000 0.00000 0.00000 0.00000 1.89100 A2 1.90429 0.00000 0.00000 0.00000 0.00000 1.90429 A3 1.93894 0.00000 0.00000 0.00001 0.00001 1.93895 A4 1.89337 0.00000 0.00000 0.00000 0.00000 1.89337 A5 1.90031 0.00000 0.00000 0.00000 0.00000 1.90031 A6 1.93485 0.00000 0.00000 -0.00001 -0.00001 1.93484 A7 1.94746 0.00000 0.00000 0.00000 0.00000 1.94746 A8 1.99415 0.00000 0.00000 0.00002 0.00002 1.99417 A9 1.95284 0.00000 0.00000 -0.00001 -0.00001 1.95283 A10 1.93786 0.00000 0.00000 -0.00001 -0.00001 1.93785 A11 1.83959 0.00000 0.00000 -0.00001 -0.00001 1.83959 A12 1.77934 0.00000 0.00000 0.00000 0.00000 1.77934 A13 1.53501 0.00000 0.00000 0.00001 0.00001 1.53502 A14 2.10819 0.00000 0.00000 0.00002 0.00002 2.10821 A15 2.01575 0.00000 0.00000 0.00000 0.00000 2.01575 A16 1.97439 0.00000 0.00000 -0.00003 -0.00003 1.97436 A17 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A18 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A19 2.32620 0.00000 0.00000 0.00001 0.00001 2.32621 A20 1.88174 0.00000 0.00000 0.00001 0.00001 1.88175 A21 1.88446 0.00000 0.00000 -0.00001 -0.00001 1.88445 A22 1.98551 0.00000 0.00000 0.00000 0.00000 1.98551 A23 1.86367 0.00000 0.00000 0.00000 0.00000 1.86367 A24 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A25 1.92909 0.00000 0.00000 0.00000 0.00000 1.92908 A26 1.94817 0.00000 0.00000 0.00000 0.00000 1.94817 A27 1.92321 0.00000 0.00000 0.00000 0.00000 1.92321 A28 1.93432 0.00000 0.00000 0.00000 0.00000 1.93432 A29 1.88189 0.00000 0.00000 0.00000 0.00000 1.88189 A30 1.88389 0.00000 0.00000 0.00000 0.00000 1.88389 A31 1.89043 0.00000 0.00000 0.00000 0.00000 1.89043 A32 1.82918 0.00000 0.00000 0.00000 0.00000 1.82917 A33 1.60879 0.00000 0.00000 0.00000 0.00000 1.60879 A34 2.00808 0.00000 0.00000 0.00000 0.00000 2.00807 A35 1.83411 0.00000 0.00000 0.00000 0.00000 1.83411 D1 -1.05672 0.00000 0.00000 -0.00009 -0.00009 -1.05681 D2 1.15949 0.00000 0.00000 -0.00008 -0.00008 1.15941 D3 -3.11308 0.00000 0.00000 -0.00008 -0.00008 -3.11316 D4 1.02440 0.00000 0.00000 -0.00009 -0.00009 1.02431 D5 -3.04257 0.00000 0.00000 -0.00008 -0.00008 -3.04265 D6 -1.03196 0.00000 0.00000 -0.00008 -0.00008 -1.03204 D7 3.10595 0.00000 0.00000 -0.00009 -0.00009 3.10586 D8 -0.96102 0.00000 0.00000 -0.00009 -0.00009 -0.96110 D9 1.04959 0.00000 0.00000 -0.00008 -0.00008 1.04951 D10 1.53986 0.00000 0.00000 0.00002 0.00002 1.53988 D11 -0.48222 0.00000 0.00000 0.00005 0.00005 -0.48218 D12 -2.79529 0.00000 0.00000 0.00002 0.00002 -2.79526 D13 -2.52216 0.00000 0.00000 0.00003 0.00003 -2.52213 D14 1.73894 0.00000 0.00000 0.00005 0.00005 1.73899 D15 -0.57412 0.00000 0.00000 0.00003 0.00003 -0.57409 D16 -0.57000 0.00000 0.00000 0.00002 0.00002 -0.56998 D17 -2.59208 0.00000 0.00000 0.00004 0.00004 -2.59204 D18 1.37804 0.00000 0.00000 0.00002 0.00002 1.37806 D19 -1.32808 0.00000 0.00000 -0.00003 -0.00003 -1.32811 D20 2.83531 0.00000 0.00000 -0.00003 -0.00003 2.83528 D21 0.81027 0.00000 0.00000 -0.00002 -0.00002 0.81025 D22 0.23407 0.00000 0.00000 -0.00004 -0.00004 0.23403 D23 2.37731 0.00000 0.00000 -0.00003 -0.00003 2.37728 D24 -1.79910 0.00000 0.00000 -0.00005 -0.00005 -1.79914 D25 2.92820 0.00000 0.00000 0.00002 0.00002 2.92823 D26 0.92061 0.00000 0.00000 0.00002 0.00002 0.92063 D27 -1.22731 0.00000 0.00000 0.00003 0.00003 -1.22727 D28 1.14667 0.00000 0.00000 0.00002 0.00002 1.14669 D29 -0.86092 0.00000 0.00000 0.00002 0.00002 -0.86090 D30 -3.00884 0.00000 0.00000 0.00003 0.00003 -3.00881 D31 -0.98625 0.00000 0.00000 0.00004 0.00004 -0.98621 D32 -2.99384 0.00000 0.00000 0.00004 0.00004 -2.99380 D33 1.14143 0.00000 0.00000 0.00005 0.00005 1.14148 D34 -0.70886 0.00000 0.00000 0.00008 0.00008 -0.70878 D35 0.99690 0.00000 0.00000 0.00008 0.00008 0.99698 D36 -3.12366 0.00000 0.00000 0.00005 0.00005 -3.12361 D37 0.22737 0.00000 0.00000 0.00004 0.00004 0.22741 D38 1.03055 0.00000 0.00000 0.00010 0.00010 1.03065 D39 3.12103 0.00000 0.00000 0.00010 0.00010 3.12113 D40 -1.06994 0.00000 0.00000 0.00010 0.00010 -1.06984 D41 3.13982 0.00000 0.00000 0.00011 0.00011 3.13993 D42 -1.05289 0.00000 0.00000 0.00011 0.00011 -1.05278 D43 1.03932 0.00000 0.00000 0.00011 0.00011 1.03943 D44 -1.09276 0.00000 0.00000 0.00011 0.00011 -1.09265 D45 0.99772 0.00000 0.00000 0.00011 0.00011 0.99782 D46 3.08993 0.00000 0.00000 0.00011 0.00011 3.09004 D47 -0.60631 0.00000 0.00000 -0.00001 -0.00001 -0.60632 D48 -0.14173 0.00000 0.00000 -0.00015 -0.00015 -0.14189 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000277 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-3.844855D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5135 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0918 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5527 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4301 -DE/DX = 0.0 ! ! R8 R(7,8) 1.2984 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5067 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3643 -DE/DX = 0.0 ! ! R11 R(8,17) 1.315 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0892 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5298 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,14) 1.089 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0883 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4013 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9765 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4192 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3463 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1079 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0933 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4819 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.88 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.8587 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.581 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.2564 -DE/DX = 0.0 ! ! A9 A(1,5,16) 111.8895 -DE/DX = 0.0 ! ! A10 A(6,5,7) 111.0312 -DE/DX = 0.0 ! ! A11 A(6,5,16) 105.4009 -DE/DX = 0.0 ! ! A12 A(7,5,16) 101.9487 -DE/DX = 0.0 ! ! A13 A(5,7,8) 87.9498 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.7903 -DE/DX = 0.0 ! ! A15 A(5,7,19) 115.4938 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.124 -DE/DX = 0.0 ! ! A17 A(8,7,19) 110.3454 -DE/DX = 0.0 ! ! A18 A(9,7,19) 107.6869 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.2815 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.816 -DE/DX = 0.0 ! ! A21 A(7,9,11) 107.9716 -DE/DX = 0.0 ! ! A22 A(7,9,12) 113.7612 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.7801 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.71 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.5286 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.6217 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.1919 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.8285 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.8246 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.9389 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3134 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.8041 -DE/DX = 0.0 ! ! A33 A(8,17,16) 92.1769 -DE/DX = 0.0 ! ! A34 A(7,19,20) 115.0544 -DE/DX = 0.0 ! ! A35 A(18,20,19) 105.0867 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -60.5459 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 66.434 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) -178.3665 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 58.6937 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -174.3264 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -59.1269 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 177.9579 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -55.0622 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 60.1373 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 88.2274 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -27.6293 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -160.1581 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -144.5094 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 99.6339 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -32.8949 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -32.6585 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -148.5152 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 78.956 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -76.0934 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 162.4511 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 46.425 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) 13.4113 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) 136.2098 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) -103.0806 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 167.7737 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) 52.747 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) -70.3194 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 65.6994 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -49.3273 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) -172.3937 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) -56.5079 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) -171.5346 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) 65.399 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) -40.6145 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) 57.1179 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -178.9727 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) 13.0276 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 59.0463 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 178.822 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -61.303 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) 179.8982 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -60.3261 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 59.5489 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -62.6108 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 57.1649 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 177.0399 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) -34.7393 -DE/DX = 0.0 ! ! D48 D(7,19,20,18) -8.1206 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220691 -2.114872 -0.523540 2 1 0 -0.798166 -2.339026 -0.835116 3 1 0 0.904729 -2.662992 -1.168836 4 1 0 0.363517 -2.456292 0.499688 5 6 0 0.513904 -0.634916 -0.643720 6 1 0 0.408923 -0.287047 -1.673246 7 6 0 -0.299828 0.257880 0.331856 8 1 0 0.645439 0.084564 1.204983 9 6 0 -1.652995 -0.178690 0.830244 10 1 0 -1.933313 0.478823 1.653640 11 1 0 -1.550511 -1.179445 1.247860 12 6 0 -2.742538 -0.154380 -0.243295 13 1 0 -2.492417 -0.801672 -1.084310 14 1 0 -3.688011 -0.498937 0.172865 15 1 0 -2.885109 0.853916 -0.627173 16 8 0 1.860524 -0.326440 -0.274048 17 8 0 1.870375 -0.387177 1.125898 18 1 0 1.488208 1.461365 -0.396944 19 8 0 -0.390486 1.574491 -0.014038 20 8 0 0.802606 2.143789 -0.530214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088759 0.000000 3 H 1.088463 1.765269 0.000000 4 H 1.088100 1.773404 1.766242 0.000000 5 C 1.513501 2.159201 2.131099 2.155785 0.000000 6 H 2.167533 2.523914 2.478985 3.070722 1.091768 7 C 2.575382 2.890344 3.497789 2.799094 1.552737 8 H 2.829438 3.481348 3.640235 2.651956 1.988128 9 C 3.015332 2.858532 4.087790 3.059911 2.660106 10 H 4.013365 3.927179 5.088404 3.901529 3.536545 11 H 2.673955 2.499888 3.750938 2.419422 2.852437 12 C 3.564097 2.983875 4.522423 3.936800 3.315972 13 H 3.065928 2.301313 3.874566 3.661035 3.043007 14 H 4.286511 3.571156 5.251339 4.511422 4.282685 15 H 4.297725 3.820138 5.198549 4.772931 3.710821 16 O 2.439218 3.381410 2.678370 2.715874 1.430105 17 O 2.902935 3.844009 3.373072 2.635147 2.243421 18 H 3.796327 4.456734 4.236341 4.173358 2.324772 19 O 3.774192 4.019451 4.579017 4.132753 2.468988 20 O 4.298239 4.769808 4.850094 4.734369 2.795968 6 7 8 9 10 6 H 0.000000 7 C 2.195383 0.000000 8 H 2.911741 1.298429 0.000000 9 C 3.245105 1.506667 2.343615 0.000000 10 H 4.140144 2.112866 2.647016 1.090359 0.000000 11 H 3.628858 2.114042 2.534118 1.089227 1.749585 12 C 3.463244 2.543145 3.692287 1.529765 2.157349 13 H 3.004906 2.817024 3.984020 2.181341 3.073863 14 H 4.498654 3.475318 4.492720 2.162405 2.495531 15 H 3.639603 2.821113 4.051354 2.169896 2.499745 16 O 2.016545 2.318549 1.957776 3.685934 4.331008 17 O 3.159284 2.399246 1.315015 3.541895 3.936561 18 H 2.418832 2.275213 2.274205 3.750057 4.108173 19 O 2.618654 1.364304 2.186100 2.319566 2.522291 20 O 2.714862 2.348442 2.697410 3.643451 3.876414 11 12 13 14 15 11 H 0.000000 12 C 2.166848 0.000000 13 H 2.543406 1.090345 0.000000 14 H 2.487491 1.088958 1.761131 0.000000 15 H 3.071068 1.088278 1.761861 1.764914 0.000000 16 O 3.831316 4.606379 4.453141 5.569177 4.902956 17 O 3.513549 4.817452 4.908236 5.640605 5.218065 18 H 4.348916 4.531384 4.630247 5.564234 4.421301 19 O 3.243795 2.928088 3.348096 3.899706 2.668016 20 O 4.443264 4.234613 4.454205 5.257753 3.907994 16 17 18 19 20 16 O 0.000000 17 O 1.401297 0.000000 18 H 1.830293 2.425326 0.000000 19 O 2.957734 3.202981 1.920651 0.000000 20 O 2.699416 3.207589 0.976480 1.419157 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213397 -2.114392 -0.514499 2 1 0 -0.806331 -2.335112 -0.825678 3 1 0 0.895216 -2.668217 -1.157268 4 1 0 0.354172 -2.452375 0.510153 5 6 0 0.513457 -0.636289 -0.640442 6 1 0 0.410558 -0.292056 -1.671399 7 6 0 -0.296629 0.264120 0.331165 8 1 0 0.647421 0.089957 1.205439 9 6 0 -1.652021 -0.164244 0.830628 10 1 0 -1.929705 0.497832 1.651256 11 1 0 -1.554328 -1.163782 1.252285 12 6 0 -2.740933 -0.139222 -0.243533 13 1 0 -2.493390 -0.791008 -1.081835 14 1 0 -3.688175 -0.477773 0.173536 15 1 0 -2.878695 0.868177 -0.631502 16 8 0 1.861304 -0.332520 -0.271344 17 8 0 1.870216 -0.387711 1.128837 18 1 0 1.497255 1.456470 -0.401557 19 8 0 -0.381079 1.579741 -0.020026 20 8 0 0.814856 2.141494 -0.537886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9566221 1.4539701 1.0282058 ********************************************************************** 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 -- -19.36042 -19.33484 -19.32360 -19.31015 -10.38162 Alpha occ. eigenvalues -- -10.37429 -10.31384 -10.29803 -10.29488 -1.27917 Alpha occ. eigenvalues -- -1.25082 -1.05666 -0.99274 -0.91225 -0.86743 Alpha occ. eigenvalues -- -0.81065 -0.74918 -0.70587 -0.65969 -0.63376 Alpha occ. eigenvalues -- -0.60308 -0.56881 -0.56254 -0.55164 -0.53756 Alpha occ. eigenvalues -- -0.51533 -0.51389 -0.49668 -0.48943 -0.47901 Alpha occ. eigenvalues -- -0.46365 -0.45077 -0.44099 -0.42986 -0.39414 Alpha occ. eigenvalues -- -0.35124 -0.31426 Alpha virt. eigenvalues -- 0.02568 0.03247 0.03815 0.04274 0.05432 Alpha virt. eigenvalues -- 0.05516 0.05822 0.06058 0.06521 0.07788 Alpha virt. eigenvalues -- 0.08441 0.08773 0.09607 0.10356 0.11058 Alpha virt. eigenvalues -- 0.11261 0.11572 0.11758 0.12181 0.12677 Alpha virt. eigenvalues -- 0.12886 0.13833 0.14262 0.14871 0.14991 Alpha virt. eigenvalues -- 0.15344 0.15798 0.16209 0.17107 0.17879 Alpha virt. eigenvalues -- 0.18064 0.19003 0.19475 0.19599 0.20630 Alpha virt. eigenvalues -- 0.21192 0.21289 0.21468 0.21708 0.22901 Alpha virt. eigenvalues -- 0.23219 0.23825 0.23892 0.24998 0.25355 Alpha virt. eigenvalues -- 0.26029 0.26736 0.26982 0.27378 0.28295 Alpha virt. eigenvalues -- 0.28480 0.28770 0.29184 0.29855 0.30443 Alpha virt. eigenvalues -- 0.30918 0.31697 0.32132 0.32432 0.33295 Alpha virt. eigenvalues -- 0.33489 0.33800 0.34208 0.34516 0.35571 Alpha virt. eigenvalues -- 0.35780 0.36417 0.36804 0.37420 0.37954 Alpha virt. eigenvalues -- 0.38070 0.38514 0.38905 0.39416 0.39633 Alpha virt. eigenvalues -- 0.40523 0.40766 0.41521 0.41862 0.43071 Alpha virt. eigenvalues -- 0.43786 0.43926 0.44248 0.45038 0.45556 Alpha virt. eigenvalues -- 0.45959 0.46382 0.46669 0.47340 0.48199 Alpha virt. eigenvalues -- 0.48402 0.48877 0.48910 0.49605 0.50237 Alpha virt. eigenvalues -- 0.51157 0.51509 0.51827 0.53068 0.53340 Alpha virt. eigenvalues -- 0.53600 0.55169 0.55315 0.55764 0.56372 Alpha virt. eigenvalues -- 0.56642 0.57041 0.57482 0.58421 0.59049 Alpha virt. eigenvalues -- 0.59932 0.60732 0.61126 0.61345 0.61569 Alpha virt. eigenvalues -- 0.62278 0.62779 0.63678 0.64158 0.65007 Alpha virt. eigenvalues -- 0.65365 0.65992 0.67816 0.68197 0.69239 Alpha virt. eigenvalues -- 0.70550 0.71311 0.71841 0.73210 0.73294 Alpha virt. eigenvalues -- 0.73716 0.74944 0.75384 0.75688 0.77719 Alpha virt. eigenvalues -- 0.77901 0.78646 0.78786 0.79102 0.79760 Alpha virt. eigenvalues -- 0.80619 0.82099 0.82525 0.82968 0.83450 Alpha virt. eigenvalues -- 0.84245 0.84379 0.84952 0.85459 0.86014 Alpha virt. eigenvalues -- 0.86984 0.87738 0.88499 0.89856 0.90024 Alpha virt. eigenvalues -- 0.90334 0.91484 0.91541 0.92052 0.92632 Alpha virt. eigenvalues -- 0.92892 0.93702 0.94459 0.95315 0.95768 Alpha virt. eigenvalues -- 0.96705 0.97340 0.97765 0.99044 0.99711 Alpha virt. eigenvalues -- 1.00474 1.00984 1.01422 1.01848 1.02238 Alpha virt. eigenvalues -- 1.02630 1.03130 1.04220 1.05186 1.05706 Alpha virt. eigenvalues -- 1.06221 1.06634 1.07361 1.08088 1.09081 Alpha virt. eigenvalues -- 1.09875 1.10207 1.11424 1.11719 1.12367 Alpha virt. eigenvalues -- 1.13405 1.14109 1.14351 1.15833 1.16753 Alpha virt. eigenvalues -- 1.17086 1.18205 1.18431 1.19612 1.20452 Alpha virt. eigenvalues -- 1.21280 1.21488 1.22415 1.23164 1.23691 Alpha virt. eigenvalues -- 1.24334 1.25151 1.25339 1.26854 1.27411 Alpha virt. eigenvalues -- 1.27590 1.29006 1.29521 1.30743 1.31530 Alpha virt. eigenvalues -- 1.32256 1.32659 1.34176 1.34329 1.36014 Alpha virt. eigenvalues -- 1.36932 1.37303 1.37506 1.38646 1.40290 Alpha virt. eigenvalues -- 1.41103 1.41307 1.42630 1.43466 1.44202 Alpha virt. eigenvalues -- 1.44688 1.45512 1.45605 1.46996 1.47739 Alpha virt. eigenvalues -- 1.48800 1.48989 1.50185 1.51267 1.52154 Alpha virt. eigenvalues -- 1.52899 1.53753 1.53910 1.54933 1.55718 Alpha virt. eigenvalues -- 1.56614 1.57256 1.57798 1.58591 1.58833 Alpha virt. eigenvalues -- 1.60066 1.60427 1.60796 1.61924 1.62447 Alpha virt. eigenvalues -- 1.63250 1.63913 1.64764 1.65028 1.66014 Alpha virt. eigenvalues -- 1.67499 1.67606 1.68288 1.69478 1.70375 Alpha virt. eigenvalues -- 1.70464 1.71525 1.72611 1.73185 1.73782 Alpha virt. eigenvalues -- 1.74621 1.75404 1.76130 1.76700 1.77523 Alpha virt. eigenvalues -- 1.78850 1.79784 1.80381 1.80952 1.82527 Alpha virt. eigenvalues -- 1.83964 1.84401 1.85230 1.86011 1.87853 Alpha virt. eigenvalues -- 1.88096 1.89135 1.90022 1.90965 1.92811 Alpha virt. eigenvalues -- 1.94162 1.95220 1.95472 1.95976 1.97386 Alpha virt. eigenvalues -- 1.98823 1.99896 2.00696 2.01631 2.01867 Alpha virt. eigenvalues -- 2.03984 2.04261 2.05012 2.06017 2.07540 Alpha virt. eigenvalues -- 2.08244 2.10383 2.11159 2.12409 2.13712 Alpha virt. eigenvalues -- 2.14400 2.14985 2.15152 2.16048 2.17129 Alpha virt. eigenvalues -- 2.18991 2.19344 2.20704 2.20783 2.21440 Alpha virt. eigenvalues -- 2.22449 2.23769 2.24554 2.26507 2.27091 Alpha virt. eigenvalues -- 2.28121 2.29613 2.31440 2.32558 2.32969 Alpha virt. eigenvalues -- 2.33778 2.36048 2.36599 2.38068 2.39204 Alpha virt. eigenvalues -- 2.39763 2.41034 2.43286 2.44346 2.44899 Alpha virt. eigenvalues -- 2.47066 2.49889 2.51064 2.52847 2.53400 Alpha virt. eigenvalues -- 2.55058 2.55961 2.58299 2.59306 2.61530 Alpha virt. eigenvalues -- 2.63434 2.63817 2.67210 2.68396 2.69951 Alpha virt. eigenvalues -- 2.70474 2.73352 2.75049 2.76626 2.78308 Alpha virt. eigenvalues -- 2.80427 2.81198 2.83451 2.84196 2.85281 Alpha virt. eigenvalues -- 2.90053 2.90648 2.93825 2.95355 2.97108 Alpha virt. eigenvalues -- 2.99021 3.00876 3.01675 3.03987 3.05617 Alpha virt. eigenvalues -- 3.07275 3.09818 3.10876 3.12048 3.13562 Alpha virt. eigenvalues -- 3.15079 3.16630 3.20438 3.21751 3.22676 Alpha virt. eigenvalues -- 3.24542 3.25153 3.26625 3.27957 3.28806 Alpha virt. eigenvalues -- 3.30083 3.33995 3.35197 3.36790 3.37614 Alpha virt. eigenvalues -- 3.38126 3.39705 3.40417 3.42594 3.43149 Alpha virt. eigenvalues -- 3.45427 3.45765 3.46180 3.48211 3.48778 Alpha virt. eigenvalues -- 3.51384 3.52301 3.53590 3.53890 3.55242 Alpha virt. eigenvalues -- 3.56727 3.58334 3.59115 3.61056 3.62481 Alpha virt. eigenvalues -- 3.63585 3.63901 3.66148 3.66762 3.68827 Alpha virt. eigenvalues -- 3.69612 3.71222 3.73386 3.73474 3.74662 Alpha virt. eigenvalues -- 3.75725 3.77172 3.78655 3.78823 3.80898 Alpha virt. eigenvalues -- 3.82179 3.85046 3.85756 3.86700 3.88001 Alpha virt. eigenvalues -- 3.89588 3.90729 3.92259 3.93489 3.94674 Alpha virt. eigenvalues -- 3.97069 3.98808 3.99609 4.00049 4.01047 Alpha virt. eigenvalues -- 4.01360 4.03641 4.05365 4.06369 4.06793 Alpha virt. eigenvalues -- 4.07902 4.08527 4.10837 4.12380 4.13327 Alpha virt. eigenvalues -- 4.14050 4.16003 4.17440 4.19585 4.21003 Alpha virt. eigenvalues -- 4.21708 4.23442 4.24972 4.27076 4.27628 Alpha virt. eigenvalues -- 4.29726 4.30907 4.32225 4.34247 4.36164 Alpha virt. eigenvalues -- 4.37426 4.38224 4.40291 4.41179 4.43697 Alpha virt. eigenvalues -- 4.44787 4.46539 4.47427 4.48731 4.49128 Alpha virt. eigenvalues -- 4.52995 4.53905 4.55755 4.56644 4.59331 Alpha virt. eigenvalues -- 4.61127 4.61171 4.63372 4.64747 4.65495 Alpha virt. eigenvalues -- 4.67014 4.67978 4.68485 4.70556 4.72283 Alpha virt. eigenvalues -- 4.74012 4.76311 4.77748 4.79283 4.80037 Alpha virt. eigenvalues -- 4.82484 4.85143 4.86289 4.87789 4.89895 Alpha virt. eigenvalues -- 4.92338 4.94439 4.95289 4.97928 4.98740 Alpha virt. eigenvalues -- 4.99039 4.99810 5.01084 5.01915 5.04281 Alpha virt. eigenvalues -- 5.04960 5.05912 5.08611 5.09714 5.11039 Alpha virt. eigenvalues -- 5.13062 5.15344 5.17666 5.18973 5.19358 Alpha virt. eigenvalues -- 5.20670 5.23048 5.24852 5.25749 5.27971 Alpha virt. eigenvalues -- 5.29112 5.32354 5.33149 5.36545 5.38888 Alpha virt. eigenvalues -- 5.39855 5.41565 5.42133 5.43645 5.47780 Alpha virt. eigenvalues -- 5.48382 5.51986 5.54648 5.57395 5.59746 Alpha virt. eigenvalues -- 5.61470 5.64657 5.66476 5.70276 5.76395 Alpha virt. eigenvalues -- 5.78001 5.82202 5.87372 5.90739 5.91319 Alpha virt. eigenvalues -- 5.91363 5.95378 5.97266 6.00092 6.02039 Alpha virt. eigenvalues -- 6.03544 6.04790 6.05796 6.12669 6.14238 Alpha virt. eigenvalues -- 6.20670 6.24174 6.25493 6.29175 6.33279 Alpha virt. eigenvalues -- 6.39237 6.43294 6.44875 6.50257 6.51978 Alpha virt. eigenvalues -- 6.54484 6.56588 6.57167 6.58732 6.61007 Alpha virt. eigenvalues -- 6.63697 6.66510 6.67812 6.69400 6.72276 Alpha virt. eigenvalues -- 6.74442 6.74946 6.76831 6.78142 6.85627 Alpha virt. eigenvalues -- 6.88987 6.93182 6.95460 6.95704 6.97846 Alpha virt. eigenvalues -- 6.99510 7.00888 7.01836 7.05226 7.07031 Alpha virt. eigenvalues -- 7.10073 7.11691 7.14241 7.17402 7.26880 Alpha virt. eigenvalues -- 7.31912 7.32224 7.41226 7.43935 7.46642 Alpha virt. eigenvalues -- 7.49627 7.55944 7.61335 7.61606 7.69983 Alpha virt. eigenvalues -- 7.88800 7.98043 8.03961 8.22778 8.38505 Alpha virt. eigenvalues -- 8.51015 14.35471 15.34858 15.56804 15.77683 Alpha virt. eigenvalues -- 17.02378 17.48043 17.91303 18.94952 19.46200 Beta occ. eigenvalues -- -19.35587 -19.33376 -19.32287 -19.29892 -10.37641 Beta occ. eigenvalues -- -10.37386 -10.31403 -10.29797 -10.29443 -1.27155 Beta occ. eigenvalues -- -1.23994 -1.05052 -0.97330 -0.90617 -0.86374 Beta occ. eigenvalues -- -0.80198 -0.74599 -0.70247 -0.64507 -0.61992 Beta occ. eigenvalues -- -0.59981 -0.56007 -0.54928 -0.54723 -0.52816 Beta occ. eigenvalues -- -0.51194 -0.50937 -0.49123 -0.48343 -0.47339 Beta occ. eigenvalues -- -0.45427 -0.44739 -0.42717 -0.41966 -0.36204 Beta occ. eigenvalues -- -0.33470 Beta virt. eigenvalues -- -0.06375 0.02611 0.03288 0.03848 0.04314 Beta virt. eigenvalues -- 0.05473 0.05573 0.05886 0.06079 0.06573 Beta virt. eigenvalues -- 0.07889 0.08521 0.08986 0.09734 0.10446 Beta virt. eigenvalues -- 0.11148 0.11309 0.11620 0.11870 0.12276 Beta virt. eigenvalues -- 0.12751 0.13226 0.13869 0.14278 0.14940 Beta virt. eigenvalues -- 0.15101 0.15384 0.15910 0.16348 0.17152 Beta virt. eigenvalues -- 0.18028 0.18084 0.19297 0.19575 0.19762 Beta virt. eigenvalues -- 0.20744 0.21366 0.21484 0.21569 0.21865 Beta virt. eigenvalues -- 0.23169 0.23346 0.23967 0.23998 0.25091 Beta virt. eigenvalues -- 0.25568 0.26203 0.26794 0.27134 0.27746 Beta virt. eigenvalues -- 0.28359 0.28705 0.28863 0.29383 0.29995 Beta virt. eigenvalues -- 0.30663 0.31078 0.31942 0.32300 0.32493 Beta virt. eigenvalues -- 0.33392 0.33582 0.33951 0.34271 0.34743 Beta virt. eigenvalues -- 0.35661 0.35859 0.36590 0.36869 0.37545 Beta virt. eigenvalues -- 0.38079 0.38263 0.38588 0.38996 0.39542 Beta virt. eigenvalues -- 0.39704 0.40687 0.40844 0.41674 0.41917 Beta virt. eigenvalues -- 0.43161 0.43835 0.44051 0.44362 0.45125 Beta virt. eigenvalues -- 0.45637 0.46247 0.46555 0.46784 0.47396 Beta virt. eigenvalues -- 0.48284 0.48458 0.48924 0.49004 0.49714 Beta virt. eigenvalues -- 0.50308 0.51197 0.51716 0.51887 0.53191 Beta virt. eigenvalues -- 0.53460 0.53717 0.55275 0.55395 0.55837 Beta virt. eigenvalues -- 0.56448 0.56710 0.57094 0.57627 0.58590 Beta virt. eigenvalues -- 0.59207 0.60009 0.60893 0.61197 0.61426 Beta virt. eigenvalues -- 0.61656 0.62336 0.62892 0.63793 0.64216 Beta virt. eigenvalues -- 0.65131 0.65412 0.66048 0.67874 0.68308 Beta virt. eigenvalues -- 0.69303 0.70632 0.71411 0.71930 0.73379 Beta virt. eigenvalues -- 0.73419 0.73836 0.75056 0.75500 0.75750 Beta virt. eigenvalues -- 0.77809 0.77999 0.78708 0.78871 0.79167 Beta virt. eigenvalues -- 0.79857 0.80693 0.82202 0.82572 0.83046 Beta virt. eigenvalues -- 0.83572 0.84320 0.84494 0.85062 0.85549 Beta virt. eigenvalues -- 0.86101 0.87074 0.87814 0.88570 0.90002 Beta virt. eigenvalues -- 0.90109 0.90414 0.91554 0.91620 0.92197 Beta virt. eigenvalues -- 0.92765 0.92993 0.93764 0.94548 0.95431 Beta virt. eigenvalues -- 0.95829 0.96778 0.97415 0.97824 0.99142 Beta virt. eigenvalues -- 0.99792 1.00562 1.01033 1.01639 1.01941 Beta virt. eigenvalues -- 1.02396 1.02915 1.03213 1.04364 1.05312 Beta virt. eigenvalues -- 1.05778 1.06317 1.06702 1.07509 1.08137 Beta virt. eigenvalues -- 1.09187 1.09936 1.10286 1.11483 1.11823 Beta virt. eigenvalues -- 1.12412 1.13457 1.14163 1.14456 1.15993 Beta virt. eigenvalues -- 1.16897 1.17128 1.18257 1.18549 1.19675 Beta virt. eigenvalues -- 1.20496 1.21327 1.21561 1.22487 1.23282 Beta virt. eigenvalues -- 1.23777 1.24491 1.25232 1.25426 1.26940 Beta virt. eigenvalues -- 1.27481 1.27648 1.29087 1.29561 1.30815 Beta virt. eigenvalues -- 1.31616 1.32343 1.32716 1.34332 1.34387 Beta virt. eigenvalues -- 1.36114 1.37020 1.37352 1.37612 1.38791 Beta virt. eigenvalues -- 1.40465 1.41200 1.41386 1.42735 1.43559 Beta virt. eigenvalues -- 1.44312 1.44735 1.45649 1.45793 1.47082 Beta virt. eigenvalues -- 1.47852 1.48917 1.49104 1.50295 1.51353 Beta virt. eigenvalues -- 1.52243 1.53018 1.53844 1.54004 1.55035 Beta virt. eigenvalues -- 1.55792 1.56700 1.57420 1.57894 1.58713 Beta virt. eigenvalues -- 1.58947 1.60169 1.60638 1.60886 1.62127 Beta virt. eigenvalues -- 1.62576 1.63308 1.63990 1.64937 1.65110 Beta virt. eigenvalues -- 1.66170 1.67659 1.67780 1.68420 1.69580 Beta virt. eigenvalues -- 1.70516 1.70521 1.71654 1.72798 1.73321 Beta virt. eigenvalues -- 1.73904 1.74708 1.75579 1.76278 1.76962 Beta virt. eigenvalues -- 1.77613 1.79064 1.79898 1.80553 1.81090 Beta virt. eigenvalues -- 1.82623 1.84293 1.84529 1.85430 1.86186 Beta virt. eigenvalues -- 1.87955 1.88214 1.89297 1.90266 1.91177 Beta virt. eigenvalues -- 1.92975 1.94276 1.95323 1.95580 1.96193 Beta virt. eigenvalues -- 1.97538 1.99148 2.00080 2.00837 2.01797 Beta virt. eigenvalues -- 2.02147 2.04134 2.04404 2.05121 2.06311 Beta virt. eigenvalues -- 2.07646 2.08367 2.10577 2.11364 2.12576 Beta virt. eigenvalues -- 2.13819 2.14538 2.15241 2.15358 2.16215 Beta virt. eigenvalues -- 2.17363 2.19074 2.19567 2.20862 2.20932 Beta virt. eigenvalues -- 2.21731 2.22601 2.23965 2.24716 2.26762 Beta virt. eigenvalues -- 2.27405 2.28345 2.29790 2.31641 2.32755 Beta virt. eigenvalues -- 2.33164 2.33958 2.36273 2.37008 2.38331 Beta virt. eigenvalues -- 2.39504 2.39982 2.41289 2.43513 2.44645 Beta virt. eigenvalues -- 2.45157 2.47256 2.50200 2.51663 2.52971 Beta virt. eigenvalues -- 2.53644 2.55333 2.56124 2.58670 2.59669 Beta virt. eigenvalues -- 2.61949 2.63666 2.64041 2.67459 2.68727 Beta virt. eigenvalues -- 2.70165 2.70683 2.73569 2.75223 2.76905 Beta virt. eigenvalues -- 2.78573 2.80668 2.81454 2.83697 2.84460 Beta virt. eigenvalues -- 2.85722 2.90257 2.91112 2.94096 2.95710 Beta virt. eigenvalues -- 2.97408 2.99310 3.01093 3.02207 3.04449 Beta virt. eigenvalues -- 3.05851 3.07627 3.09980 3.11174 3.12390 Beta virt. eigenvalues -- 3.13871 3.15398 3.16837 3.20753 3.22013 Beta virt. eigenvalues -- 3.22934 3.24703 3.25538 3.26862 3.28206 Beta virt. eigenvalues -- 3.29242 3.30350 3.34283 3.35655 3.36993 Beta virt. eigenvalues -- 3.37974 3.38303 3.39979 3.40659 3.42847 Beta virt. eigenvalues -- 3.43563 3.45627 3.45919 3.46298 3.48415 Beta virt. eigenvalues -- 3.49005 3.51656 3.52430 3.53758 3.54065 Beta virt. eigenvalues -- 3.55380 3.56942 3.58569 3.59337 3.61234 Beta virt. eigenvalues -- 3.62870 3.63867 3.64207 3.66352 3.66993 Beta virt. eigenvalues -- 3.68999 3.69847 3.71395 3.73548 3.73704 Beta virt. eigenvalues -- 3.74868 3.76061 3.77419 3.78884 3.79052 Beta virt. eigenvalues -- 3.81107 3.82385 3.85499 3.85985 3.86898 Beta virt. eigenvalues -- 3.88360 3.89795 3.91082 3.92440 3.93845 Beta virt. eigenvalues -- 3.94926 3.97330 3.99001 3.99739 4.00404 Beta virt. eigenvalues -- 4.01168 4.01549 4.03877 4.05591 4.06914 Beta virt. eigenvalues -- 4.07121 4.08065 4.08766 4.11024 4.12764 Beta virt. eigenvalues -- 4.13594 4.14279 4.16158 4.17679 4.19896 Beta virt. eigenvalues -- 4.21331 4.21847 4.23635 4.25288 4.27334 Beta virt. eigenvalues -- 4.27986 4.30112 4.31033 4.32499 4.34478 Beta virt. eigenvalues -- 4.36541 4.37611 4.38673 4.40877 4.41506 Beta virt. eigenvalues -- 4.43830 4.45147 4.46852 4.47594 4.49097 Beta virt. eigenvalues -- 4.49382 4.53207 4.54334 4.55892 4.56845 Beta virt. eigenvalues -- 4.59525 4.61311 4.61533 4.63669 4.64950 Beta virt. eigenvalues -- 4.65680 4.67210 4.68176 4.68645 4.70698 Beta virt. eigenvalues -- 4.72491 4.74175 4.76586 4.77945 4.79525 Beta virt. eigenvalues -- 4.80247 4.82691 4.85431 4.86505 4.87927 Beta virt. eigenvalues -- 4.90077 4.92529 4.94554 4.95508 4.98152 Beta virt. eigenvalues -- 4.98817 4.99241 4.99979 5.01214 5.01981 Beta virt. eigenvalues -- 5.04429 5.05135 5.06089 5.08743 5.09853 Beta virt. eigenvalues -- 5.11239 5.13231 5.15524 5.17822 5.19132 Beta virt. eigenvalues -- 5.19498 5.20874 5.23135 5.24946 5.25901 Beta virt. eigenvalues -- 5.28107 5.29344 5.32509 5.33306 5.36785 Beta virt. eigenvalues -- 5.39045 5.39988 5.41681 5.42368 5.43836 Beta virt. eigenvalues -- 5.47989 5.48584 5.52190 5.54739 5.57525 Beta virt. eigenvalues -- 5.59958 5.61624 5.64821 5.66749 5.70574 Beta virt. eigenvalues -- 5.77211 5.78200 5.82383 5.87489 5.90979 Beta virt. eigenvalues -- 5.91462 5.92166 5.95480 5.97328 6.00298 Beta virt. eigenvalues -- 6.02176 6.03838 6.05022 6.05948 6.13012 Beta virt. eigenvalues -- 6.14431 6.21353 6.24761 6.26203 6.29831 Beta virt. eigenvalues -- 6.34018 6.39776 6.43508 6.45503 6.50749 Beta virt. eigenvalues -- 6.52094 6.54684 6.56826 6.57360 6.59431 Beta virt. eigenvalues -- 6.62296 6.64708 6.67337 6.68623 6.69997 Beta virt. eigenvalues -- 6.72961 6.74541 6.76445 6.77183 6.78960 Beta virt. eigenvalues -- 6.86631 6.89492 6.94327 6.95921 6.96668 Beta virt. eigenvalues -- 6.98748 7.00402 7.01974 7.02560 7.05927 Beta virt. eigenvalues -- 7.08630 7.11326 7.12766 7.15444 7.18263 Beta virt. eigenvalues -- 7.28095 7.33019 7.33149 7.41964 7.44614 Beta virt. eigenvalues -- 7.47572 7.50767 7.57046 7.61875 7.62468 Beta virt. eigenvalues -- 7.71259 7.89654 7.99784 8.04315 8.23087 Beta virt. eigenvalues -- 8.39097 8.51284 14.36865 15.35058 15.57306 Beta virt. eigenvalues -- 15.77929 17.02590 17.48159 17.91525 18.95025 Beta virt. eigenvalues -- 19.46551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.403679 0.268673 0.602185 0.284584 -0.363238 -0.219391 2 H 0.268673 0.447786 -0.048299 -0.032748 0.114617 -0.012673 3 H 0.602185 -0.048299 0.649785 -0.096936 -0.167164 -0.102646 4 H 0.284584 -0.032748 -0.096936 0.504177 0.038893 0.049477 5 C -0.363238 0.114617 -0.167164 0.038893 6.200889 0.254413 6 H -0.219391 -0.012673 -0.102646 0.049477 0.254413 0.918731 7 C 0.091233 -0.044804 0.024901 -0.066444 -0.343227 -0.272795 8 H -0.078077 -0.015528 -0.000008 -0.022759 -0.164569 0.024177 9 C 0.041066 0.005551 0.011392 0.007205 0.062544 -0.042086 10 H 0.020854 0.007380 0.000901 0.003670 0.033556 -0.002661 11 H 0.016120 -0.007355 0.002661 -0.005975 -0.001877 0.011429 12 C -0.036061 -0.001690 0.001641 -0.007132 -0.044693 0.000623 13 H 0.003635 0.000186 0.002160 0.001061 0.001037 -0.000009 14 H -0.004533 0.000643 0.000162 -0.001270 -0.001412 -0.003158 15 H -0.002861 -0.002393 0.000334 -0.000473 -0.005301 0.000944 16 O 0.067813 -0.009940 0.021077 0.000483 -0.403602 -0.090185 17 O -0.001962 -0.009803 -0.005488 0.024347 -0.075073 0.026633 18 H 0.008997 0.001435 0.002220 -0.003038 -0.010615 -0.053639 19 O -0.013572 0.004970 -0.005208 0.001755 0.045384 0.077070 20 O 0.000731 -0.000537 0.001924 -0.000403 0.055188 0.003866 7 8 9 10 11 12 1 C 0.091233 -0.078077 0.041066 0.020854 0.016120 -0.036061 2 H -0.044804 -0.015528 0.005551 0.007380 -0.007355 -0.001690 3 H 0.024901 -0.000008 0.011392 0.000901 0.002661 0.001641 4 H -0.066444 -0.022759 0.007205 0.003670 -0.005975 -0.007132 5 C -0.343227 -0.164569 0.062544 0.033556 -0.001877 -0.044693 6 H -0.272795 0.024177 -0.042086 -0.002661 0.011429 0.000623 7 C 7.419427 0.384992 -0.931317 -0.324801 -0.048565 0.111407 8 H 0.384992 0.819828 -0.349207 -0.132499 -0.002036 0.030377 9 C -0.931317 -0.349207 6.448762 0.601680 0.439858 -0.023487 10 H -0.324801 -0.132499 0.601680 0.786170 -0.056869 -0.169153 11 H -0.048565 -0.002036 0.439858 -0.056869 0.507891 -0.014608 12 C 0.111407 0.030377 -0.023487 -0.169153 -0.014608 5.895331 13 H -0.013522 0.001822 0.025568 0.005224 -0.006578 0.325545 14 H 0.023380 0.004497 -0.068423 -0.031085 -0.013588 0.444698 15 H 0.031505 0.006110 -0.005170 -0.021349 0.003369 0.432530 16 O 0.152486 0.009797 -0.021445 0.000231 0.001091 0.003531 17 O -0.211222 0.070723 0.034176 -0.002546 0.007040 -0.001220 18 H 0.008959 -0.012611 0.031019 0.002209 0.001459 0.000040 19 O -0.386864 0.049255 0.015644 0.005911 -0.000395 0.011760 20 O -0.167303 0.012219 0.006981 -0.002160 0.003139 -0.010099 13 14 15 16 17 18 1 C 0.003635 -0.004533 -0.002861 0.067813 -0.001962 0.008997 2 H 0.000186 0.000643 -0.002393 -0.009940 -0.009803 0.001435 3 H 0.002160 0.000162 0.000334 0.021077 -0.005488 0.002220 4 H 0.001061 -0.001270 -0.000473 0.000483 0.024347 -0.003038 5 C 0.001037 -0.001412 -0.005301 -0.403602 -0.075073 -0.010615 6 H -0.000009 -0.003158 0.000944 -0.090185 0.026633 -0.053639 7 C -0.013522 0.023380 0.031505 0.152486 -0.211222 0.008959 8 H 0.001822 0.004497 0.006110 0.009797 0.070723 -0.012611 9 C 0.025568 -0.068423 -0.005170 -0.021445 0.034176 0.031019 10 H 0.005224 -0.031085 -0.021349 0.000231 -0.002546 0.002209 11 H -0.006578 -0.013588 0.003369 0.001091 0.007040 0.001459 12 C 0.325545 0.444698 0.432530 0.003531 -0.001220 0.000040 13 H 0.384667 -0.022924 0.002658 -0.001146 -0.000561 -0.000367 14 H -0.022924 0.416460 0.002034 -0.000197 0.000063 -0.000154 15 H 0.002658 0.002034 0.373391 -0.000160 -0.000778 -0.000690 16 O -0.001146 -0.000197 -0.000160 8.967762 -0.211538 0.035152 17 O -0.000561 0.000063 -0.000778 -0.211538 8.855590 0.011154 18 H -0.000367 -0.000154 -0.000690 0.035152 0.011154 0.583205 19 O 0.001785 0.000983 -0.012612 0.032673 0.007579 0.031041 20 O -0.002197 -0.001066 0.000605 -0.026405 0.007522 0.092264 19 20 1 C -0.013572 0.000731 2 H 0.004970 -0.000537 3 H -0.005208 0.001924 4 H 0.001755 -0.000403 5 C 0.045384 0.055188 6 H 0.077070 0.003866 7 C -0.386864 -0.167303 8 H 0.049255 0.012219 9 C 0.015644 0.006981 10 H 0.005911 -0.002160 11 H -0.000395 0.003139 12 C 0.011760 -0.010099 13 H 0.001785 -0.002197 14 H 0.000983 -0.001066 15 H -0.012612 0.000605 16 O 0.032673 -0.026405 17 O 0.007579 0.007522 18 H 0.031041 0.092264 19 O 8.928086 -0.309493 20 O -0.309493 8.816719 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.013990 -0.002019 0.002469 -0.003230 -0.006310 -0.004020 2 H -0.002019 0.004951 -0.005715 0.002939 -0.006441 0.003967 3 H 0.002469 -0.005715 0.010032 -0.000603 0.004759 -0.001771 4 H -0.003230 0.002939 -0.000603 -0.000886 0.001102 -0.000907 5 C -0.006310 -0.006441 0.004759 0.001102 0.047725 -0.005315 6 H -0.004020 0.003967 -0.001771 -0.000907 -0.005315 0.001448 7 C 0.014916 0.007491 -0.011524 0.012435 -0.111904 0.023986 8 H 0.004030 -0.001347 0.001712 -0.001648 -0.001819 -0.000591 9 C -0.007556 -0.005109 0.003855 -0.005242 0.057109 -0.008505 10 H -0.001425 -0.000195 0.000110 -0.000486 0.004922 -0.000611 11 H -0.000109 0.000394 0.000075 -0.000694 -0.000876 -0.000004 12 C 0.000867 0.000333 -0.000465 0.000566 -0.004563 0.001794 13 H 0.000811 0.001386 -0.000609 0.000416 -0.002825 0.000850 14 H -0.000559 -0.000601 0.000133 -0.000075 0.001743 -0.000001 15 H 0.000530 0.000435 -0.000183 0.000114 -0.001601 0.000533 16 O 0.000497 -0.000094 0.003401 -0.001150 -0.004634 -0.000486 17 O -0.005237 -0.000063 -0.002013 -0.001590 0.037204 -0.001544 18 H -0.000042 -0.000063 0.000034 -0.000070 -0.001115 -0.001027 19 O -0.000643 0.000566 -0.000142 0.000049 0.000533 0.000838 20 O -0.000794 -0.000314 0.000367 -0.000283 0.005220 -0.002676 7 8 9 10 11 12 1 C 0.014916 0.004030 -0.007556 -0.001425 -0.000109 0.000867 2 H 0.007491 -0.001347 -0.005109 -0.000195 0.000394 0.000333 3 H -0.011524 0.001712 0.003855 0.000110 0.000075 -0.000465 4 H 0.012435 -0.001648 -0.005242 -0.000486 -0.000694 0.000566 5 C -0.111904 -0.001819 0.057109 0.004922 -0.000876 -0.004563 6 H 0.023986 -0.000591 -0.008505 -0.000611 -0.000004 0.001794 7 C 0.903961 0.000997 -0.183538 -0.033183 0.000862 0.009922 8 H 0.000997 -0.063567 0.017846 0.003243 0.003847 -0.002127 9 C -0.183538 0.017846 0.073404 0.020106 -0.008985 -0.009423 10 H -0.033183 0.003243 0.020106 0.009164 -0.001862 -0.000961 11 H 0.000862 0.003847 -0.008985 -0.001862 0.001323 0.001445 12 C 0.009922 -0.002127 -0.009423 -0.000961 0.001445 0.030406 13 H 0.003457 -0.000864 -0.002946 -0.000407 0.000241 -0.002682 14 H -0.003514 0.000348 0.001250 -0.000177 -0.000099 0.003708 15 H 0.003120 -0.000512 -0.001779 0.000107 0.000254 -0.001873 16 O 0.013756 -0.000760 -0.003778 -0.000276 0.000129 0.000738 17 O -0.125366 -0.048559 0.021883 0.001547 0.000963 -0.001804 18 H 0.007365 0.001783 -0.000201 -0.000016 -0.000108 -0.000027 19 O -0.094556 -0.000053 0.009599 0.003699 0.000278 0.002221 20 O -0.005896 0.001393 0.005131 0.000530 -0.000214 -0.000323 13 14 15 16 17 18 1 C 0.000811 -0.000559 0.000530 0.000497 -0.005237 -0.000042 2 H 0.001386 -0.000601 0.000435 -0.000094 -0.000063 -0.000063 3 H -0.000609 0.000133 -0.000183 0.003401 -0.002013 0.000034 4 H 0.000416 -0.000075 0.000114 -0.001150 -0.001590 -0.000070 5 C -0.002825 0.001743 -0.001601 -0.004634 0.037204 -0.001115 6 H 0.000850 -0.000001 0.000533 -0.000486 -0.001544 -0.001027 7 C 0.003457 -0.003514 0.003120 0.013756 -0.125366 0.007365 8 H -0.000864 0.000348 -0.000512 -0.000760 -0.048559 0.001783 9 C -0.002946 0.001250 -0.001779 -0.003778 0.021883 -0.000201 10 H -0.000407 -0.000177 0.000107 -0.000276 0.001547 -0.000016 11 H 0.000241 -0.000099 0.000254 0.000129 0.000963 -0.000108 12 C -0.002682 0.003708 -0.001873 0.000738 -0.001804 -0.000027 13 H 0.003522 -0.002597 0.001016 0.000209 -0.000472 -0.000035 14 H -0.002597 0.003944 -0.001286 -0.000110 0.000301 0.000021 15 H 0.001016 -0.001286 -0.000817 0.000158 -0.000488 -0.000013 16 O 0.000209 -0.000110 0.000158 0.044628 -0.030923 0.001383 17 O -0.000472 0.000301 -0.000488 -0.030923 0.574883 -0.001948 18 H -0.000035 0.000021 -0.000013 0.001383 -0.001948 -0.000871 19 O 0.001455 -0.000419 0.000922 -0.000214 0.012059 -0.003370 20 O -0.000306 0.000124 -0.000149 -0.003333 0.001289 0.001690 19 20 1 C -0.000643 -0.000794 2 H 0.000566 -0.000314 3 H -0.000142 0.000367 4 H 0.000049 -0.000283 5 C 0.000533 0.005220 6 H 0.000838 -0.002676 7 C -0.094556 -0.005896 8 H -0.000053 0.001393 9 C 0.009599 0.005131 10 H 0.003699 0.000530 11 H 0.000278 -0.000214 12 C 0.002221 -0.000323 13 H 0.001455 -0.000306 14 H -0.000419 0.000124 15 H 0.000922 -0.000149 16 O -0.000214 -0.003333 17 O 0.012059 0.001289 18 H -0.003370 0.001690 19 O 0.237524 -0.019545 20 O -0.019545 0.036491 Mulliken charges and spin densities: 1 2 1 C -1.089877 0.006167 2 H 0.334530 0.000502 3 H 0.104407 0.003922 4 H 0.321524 0.000757 5 C 0.774247 0.012915 6 H 0.431879 0.005959 7 C 0.562571 0.432787 8 H 0.363497 -0.086647 9 C -0.290310 -0.026881 10 H 0.275335 0.003829 11 H 0.163789 -0.003140 12 C -0.949340 0.027751 13 H 0.291957 -0.000379 14 H 0.254890 0.002134 15 H 0.198306 -0.001511 16 O -0.527480 0.019141 17 O -0.524638 0.430122 18 H 0.271961 0.003371 19 O -0.485752 0.150801 20 O -0.481496 0.018402 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.329417 0.011347 5 C 1.206126 0.018874 7 C 0.926068 0.346140 9 C 0.148814 -0.026191 12 C -0.204186 0.027994 16 O -0.527480 0.019141 17 O -0.524638 0.430122 19 O -0.485752 0.150801 20 O -0.209535 0.021773 Electronic spatial extent (au): = 1241.6887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9854 Y= -2.3525 Z= -0.7429 Tot= 3.8728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4753 YY= -58.5940 ZZ= -54.2654 XY= 1.6075 XZ= -3.5578 YZ= 2.1224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6971 YY= -1.8158 ZZ= 2.5129 XY= 1.6075 XZ= -3.5578 YZ= 2.1224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4336 YYY= -7.0595 ZZZ= -0.9941 XYY= 4.1490 XXY= 8.2307 XXZ= -3.5846 XZZ= 0.9742 YZZ= 1.9115 YYZ= 1.0135 XYZ= 1.4893 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -808.0589 YYYY= -576.0049 ZZZZ= -203.3472 XXXY= 13.3278 XXXZ= -16.5946 YYYX= -10.1482 YYYZ= 2.0558 ZZZX= -4.6352 ZZZY= -0.6192 XXYY= -220.1249 XXZZ= -173.8643 YYZZ= -126.0428 XXYZ= -1.6778 YYXZ= -1.3720 ZZXY= -1.2360 N-N= 5.214318418587D+02 E-N=-2.209160767951D+03 KE= 4.949736340387D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00104 1.17353 0.41874 0.39145 2 H(1) 0.00015 0.68003 0.24265 0.22683 3 H(1) 0.00125 5.57557 1.98950 1.85981 4 H(1) -0.00020 -0.88241 -0.31487 -0.29434 5 C(13) -0.01455 -16.35593 -5.83620 -5.45575 6 H(1) 0.00150 6.70370 2.39205 2.23611 7 C(13) 0.04122 46.33755 16.53439 15.45654 8 H(1) -0.00611 -27.31696 -9.74737 -9.11196 9 C(13) -0.00633 -7.11177 -2.53766 -2.37223 10 H(1) 0.00332 14.85747 5.30152 4.95592 11 H(1) 0.00089 3.98226 1.42097 1.32834 12 C(13) 0.01517 17.05444 6.08545 5.68875 13 H(1) -0.00036 -1.62716 -0.58061 -0.54276 14 H(1) 0.00045 2.03205 0.72509 0.67782 15 H(1) -0.00042 -1.86089 -0.66401 -0.62073 16 O(17) 0.05222 -31.65446 -11.29510 -10.55879 17 O(17) 0.04552 -27.59650 -9.84712 -9.20520 18 H(1) -0.00021 -0.94657 -0.33776 -0.31574 19 O(17) 0.02451 -14.86017 -5.30248 -4.95682 20 O(17) 0.01290 -7.82150 -2.79090 -2.60897 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005599 0.012327 -0.006728 2 Atom -0.001105 0.003678 -0.002574 3 Atom -0.002475 0.002879 -0.000404 4 Atom -0.002662 0.007502 -0.004840 5 Atom 0.049379 -0.028840 -0.020539 6 Atom -0.004219 -0.006146 0.010365 7 Atom -0.043743 -0.248606 0.292348 8 Atom 0.112252 -0.070193 -0.042059 9 Atom 0.015605 -0.008608 -0.006996 10 Atom 0.006815 -0.005450 -0.001365 11 Atom 0.003093 0.000657 -0.003749 12 Atom 0.019529 -0.018113 -0.001416 13 Atom 0.002162 -0.002470 0.000308 14 Atom 0.004508 -0.002646 -0.001862 15 Atom 0.004790 -0.001284 -0.003505 16 Atom -0.061417 0.206784 -0.145368 17 Atom 0.969372 -0.058327 -0.911045 18 Atom 0.003854 0.002212 -0.006066 19 Atom -0.282748 -0.415393 0.698141 20 Atom -0.058916 0.023591 0.035326 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001157 0.002041 0.002480 2 Atom 0.003298 0.001539 0.003241 3 Atom -0.000065 -0.000026 0.003723 4 Atom 0.002572 0.001005 0.000820 5 Atom -0.043029 -0.037512 0.019282 6 Atom -0.004048 -0.000384 0.000895 7 Atom 0.042577 0.337579 0.065308 8 Atom -0.058575 0.064315 -0.018466 9 Atom 0.004502 0.003077 0.000194 10 Atom -0.001442 -0.007799 -0.000036 11 Atom 0.007669 -0.003696 -0.003735 12 Atom -0.003061 0.024947 -0.003001 13 Atom 0.002320 0.003492 0.003220 14 Atom 0.002012 -0.000577 -0.000910 15 Atom -0.000731 0.003292 -0.001580 16 Atom -0.117919 -0.030370 0.092855 17 Atom -1.327952 -0.303647 0.214910 18 Atom -0.001659 -0.000523 -0.008851 19 Atom 0.037811 0.356478 0.090997 20 Atom 0.035804 0.071411 0.124347 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0086 -1.157 -0.413 -0.386 -0.5878 -0.1270 0.7989 1 C(13) Bbb -0.0041 -0.545 -0.195 -0.182 0.8075 -0.0321 0.5890 Bcc 0.0127 1.703 0.608 0.568 -0.0492 0.9914 0.1214 Baa -0.0040 -2.114 -0.754 -0.705 -0.0907 -0.3554 0.9303 2 H(1) Bbb -0.0028 -1.483 -0.529 -0.495 0.9027 -0.4239 -0.0739 Bcc 0.0067 3.597 1.283 1.200 0.4206 0.8330 0.3593 Baa -0.0028 -1.511 -0.539 -0.504 -0.0397 -0.5460 0.8369 3 H(1) Bbb -0.0025 -1.321 -0.471 -0.441 0.9992 -0.0143 0.0381 Bcc 0.0053 2.832 1.010 0.945 -0.0088 0.8377 0.5461 Baa -0.0052 -2.793 -0.997 -0.932 -0.3783 0.0168 0.9255 4 H(1) Bbb -0.0030 -1.580 -0.564 -0.527 0.8949 -0.2490 0.3703 Bcc 0.0082 4.374 1.561 1.459 0.2367 0.9684 0.0791 Baa -0.0484 -6.489 -2.315 -2.164 0.3334 0.9233 -0.1904 5 C(13) Bbb -0.0368 -4.943 -1.764 -1.649 0.4145 0.0378 0.9093 Bcc 0.0852 11.432 4.079 3.813 0.8468 -0.3821 -0.3701 Baa -0.0094 -4.991 -1.781 -1.665 0.6178 0.7860 -0.0236 6 H(1) Bbb -0.0011 -0.579 -0.207 -0.193 0.7851 -0.6148 0.0744 Bcc 0.0104 5.570 1.988 1.858 -0.0440 0.0645 0.9969 Baa -0.2573 -34.532 -12.322 -11.519 -0.3638 0.9245 0.1135 7 C(13) Bbb -0.2521 -33.826 -12.070 -11.283 0.7702 0.3671 -0.5216 Bcc 0.5094 68.358 24.392 22.802 0.5239 0.1023 0.8456 Baa -0.0874 -46.625 -16.637 -15.552 0.2862 0.9580 -0.0158 8 H(1) Bbb -0.0651 -34.718 -12.388 -11.581 -0.3075 0.1074 0.9455 Bcc 0.1525 81.344 29.025 27.133 0.9075 -0.2657 0.3253 Baa -0.0095 -1.272 -0.454 -0.424 -0.1938 0.9671 0.1649 9 C(13) Bbb -0.0073 -0.984 -0.351 -0.328 -0.0947 -0.1857 0.9780 Bcc 0.0168 2.256 0.805 0.752 0.9765 0.1739 0.1276 Baa -0.0066 -3.538 -1.262 -1.180 0.4553 0.5766 0.6784 10 H(1) Bbb -0.0050 -2.661 -0.949 -0.888 -0.2478 0.8139 -0.5255 Bcc 0.0116 6.199 2.212 2.068 0.8552 -0.0711 -0.5135 Baa -0.0062 -3.293 -1.175 -1.099 -0.4045 0.7447 0.5309 11 H(1) Bbb -0.0053 -2.813 -1.004 -0.938 0.5720 -0.2469 0.7822 Bcc 0.0114 6.107 2.179 2.037 0.7136 0.6201 -0.3260 Baa -0.0191 -2.556 -0.912 -0.853 -0.2855 0.7926 0.5388 12 C(13) Bbb -0.0174 -2.333 -0.833 -0.778 -0.4797 -0.6049 0.6356 Bcc 0.0364 4.890 1.745 1.631 0.8297 -0.0770 0.5529 Baa -0.0046 -2.448 -0.873 -0.816 -0.0046 0.8370 -0.5472 13 H(1) Bbb -0.0019 -1.014 -0.362 -0.338 0.7181 -0.3780 -0.5843 Bcc 0.0065 3.461 1.235 1.155 0.6959 0.3956 0.5993 Baa -0.0035 -1.875 -0.669 -0.625 -0.1921 0.8865 0.4209 14 H(1) Bbb -0.0016 -0.859 -0.307 -0.287 0.2104 -0.3817 0.9000 Bcc 0.0051 2.734 0.976 0.912 0.9585 0.2615 -0.1132 Baa -0.0051 -2.711 -0.967 -0.904 -0.2779 0.3230 0.9047 15 H(1) Bbb -0.0011 -0.565 -0.201 -0.188 0.2590 0.9321 -0.2533 Bcc 0.0061 3.275 1.169 1.093 0.9250 -0.1640 0.3427 Baa -0.1684 12.183 4.347 4.064 0.0165 -0.2354 0.9718 16 O(17) Bbb -0.1056 7.641 2.727 2.549 0.9398 0.3354 0.0653 Bcc 0.2740 -19.825 -7.074 -6.613 -0.3413 0.9122 0.2267 Baa -0.9711 70.270 25.074 23.439 0.4602 0.7726 -0.4374 17 O(17) Bbb -0.9570 69.250 24.710 23.099 0.3456 0.2979 0.8898 Bcc 1.9282 -139.520 -49.784 -46.539 0.8178 -0.5607 -0.1299 Baa -0.0118 -6.302 -2.249 -2.102 0.0851 0.5390 0.8380 18 H(1) Bbb 0.0037 1.958 0.699 0.653 0.9625 0.1729 -0.2089 Bcc 0.0081 4.344 1.550 1.449 -0.2575 0.8244 -0.5041 Baa -0.4255 30.786 10.985 10.269 -0.2890 0.9572 0.0142 19 O(17) Bbb -0.3963 28.679 10.233 9.566 0.9062 0.2783 -0.3183 Bcc 0.8218 -59.465 -21.219 -19.835 0.3086 0.0791 0.9479 Baa -0.1124 8.131 2.901 2.712 -0.5871 -0.4567 0.6684 20 O(17) Bbb -0.0663 4.800 1.713 1.601 0.7485 -0.6207 0.2334 Bcc 0.1787 -12.931 -4.614 -4.313 0.3083 0.6373 0.7063 --------------------------------------------------------------------------------- 1\1\GINC-NODE228\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\25-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,0.2206911656,-2.1148715663,-0.5235397332\H,-0.7981661086 ,-2.3390259105,-0.8351162347\H,0.9047287569,-2.6629919064,-1.168836489 7\H,0.3635165496,-2.4562923462,0.4996881664\C,0.5139040248,-0.63491628 7,-0.6437200226\H,0.4089225455,-0.2870469274,-1.6732461021\C,-0.299827 5356,0.257880078,0.3318561638\H,0.6454388979,0.0845639976,1.204982581\ C,-1.6529951973,-0.1786904228,0.8302439932\H,-1.9333125216,0.478822677 4,1.6536403395\H,-1.5505109289,-1.1794451063,1.2478597854\C,-2.7425375 048,-0.1543796911,-0.2432950092\H,-2.492417205,-0.8016718507,-1.084309 6276\H,-3.6880110422,-0.4989366624,0.1728647777\H,-2.8851094595,0.8539 163377,-0.6271731236\O,1.8605242618,-0.326440036,-0.274047649\O,1.8703 753353,-0.3871769783,1.1258976768\H,1.4882075322,1.4613653661,-0.39694 35835\O,-0.3904855551,1.5744908917,-0.0140376482\O,0.8026059888,2.1437 893429,-0.5302142605\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.81057 12\S2=0.759258\S2-1=0.\S2A=0.750043\RMSD=9.303e-09\RMSF=1.661e-06\Dipo le=-1.1704274,-0.9297566,-0.2954345\Quadrupole=-0.5318543,-1.3514421,1 .8832964,1.2102583,-2.6463672,1.5523295\PG=C01 [X(C5H11O4)]\\@ OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 6 days 11 hours 25 minutes 55.0 seconds. File lengths (MBytes): RWF= 1344 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 23:58:20 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts105.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.2206911656,-2.1148715663,-0.5235397332 H,0,-0.7981661086,-2.3390259105,-0.8351162347 H,0,0.9047287569,-2.6629919064,-1.1688364897 H,0,0.3635165496,-2.4562923462,0.4996881664 C,0,0.5139040248,-0.634916287,-0.6437200226 H,0,0.4089225455,-0.2870469274,-1.6732461021 C,0,-0.2998275356,0.257880078,0.3318561638 H,0,0.6454388979,0.0845639976,1.204982581 C,0,-1.6529951973,-0.1786904228,0.8302439932 H,0,-1.9333125216,0.4788226774,1.6536403395 H,0,-1.5505109289,-1.1794451063,1.2478597854 C,0,-2.7425375048,-0.1543796911,-0.2432950092 H,0,-2.492417205,-0.8016718507,-1.0843096276 H,0,-3.6880110422,-0.4989366624,0.1728647777 H,0,-2.8851094595,0.8539163377,-0.6271731236 O,0,1.8605242618,-0.326440036,-0.274047649 O,0,1.8703753353,-0.3871769783,1.1258976768 H,0,1.4882075322,1.4613653661,-0.3969435835 O,0,-0.3904855551,1.5744908917,-0.0140376482 O,0,0.8026059888,2.1437893429,-0.5302142605 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5135 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0918 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5527 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4301 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.2984 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5067 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3643 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.315 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0892 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5298 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0883 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4013 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9765 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4192 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.3463 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.1079 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0933 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4819 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.88 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.8587 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.581 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.2564 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 111.8895 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 111.0312 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 105.4009 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 101.9487 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 87.9498 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.7903 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 115.4938 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.124 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 110.3454 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 107.6869 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 133.2815 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 107.816 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 107.9716 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 113.7612 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.7801 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.71 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.5286 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.6217 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.1919 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 110.8285 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.8246 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.9389 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.3134 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.8041 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 92.1769 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 115.0544 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 105.0867 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -60.5459 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 66.434 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -178.3665 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 58.6937 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -174.3264 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -59.1269 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 177.9579 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -55.0622 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 60.1373 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 88.2274 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -27.6293 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -160.1581 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -144.5094 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 99.6339 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -32.8949 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -32.6585 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -148.5152 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 78.956 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -76.0934 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 162.4511 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 46.425 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) 13.4113 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) 136.2098 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) -103.0806 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 167.7737 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) 52.747 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) -70.3194 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 65.6994 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -49.3273 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) -172.3937 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) -56.5079 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) -171.5346 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) 65.399 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) -40.6145 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) 57.1179 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -178.9727 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) 13.0276 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 59.0463 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 178.822 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -61.303 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) 179.8982 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -60.3261 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 59.5489 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -62.6108 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 57.1649 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 177.0399 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) -34.7393 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -8.1206 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220691 -2.114872 -0.523540 2 1 0 -0.798166 -2.339026 -0.835116 3 1 0 0.904729 -2.662992 -1.168836 4 1 0 0.363517 -2.456292 0.499688 5 6 0 0.513904 -0.634916 -0.643720 6 1 0 0.408923 -0.287047 -1.673246 7 6 0 -0.299828 0.257880 0.331856 8 1 0 0.645439 0.084564 1.204983 9 6 0 -1.652995 -0.178690 0.830244 10 1 0 -1.933313 0.478823 1.653640 11 1 0 -1.550511 -1.179445 1.247860 12 6 0 -2.742538 -0.154380 -0.243295 13 1 0 -2.492417 -0.801672 -1.084310 14 1 0 -3.688011 -0.498937 0.172865 15 1 0 -2.885109 0.853916 -0.627173 16 8 0 1.860524 -0.326440 -0.274048 17 8 0 1.870375 -0.387177 1.125898 18 1 0 1.488208 1.461365 -0.396944 19 8 0 -0.390486 1.574491 -0.014038 20 8 0 0.802606 2.143789 -0.530214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088759 0.000000 3 H 1.088463 1.765269 0.000000 4 H 1.088100 1.773404 1.766242 0.000000 5 C 1.513501 2.159201 2.131099 2.155785 0.000000 6 H 2.167533 2.523914 2.478985 3.070722 1.091768 7 C 2.575382 2.890344 3.497789 2.799094 1.552737 8 H 2.829438 3.481348 3.640235 2.651956 1.988128 9 C 3.015332 2.858532 4.087790 3.059911 2.660106 10 H 4.013365 3.927179 5.088404 3.901529 3.536545 11 H 2.673955 2.499888 3.750938 2.419422 2.852437 12 C 3.564097 2.983875 4.522423 3.936800 3.315972 13 H 3.065928 2.301313 3.874566 3.661035 3.043007 14 H 4.286511 3.571156 5.251339 4.511422 4.282685 15 H 4.297725 3.820138 5.198549 4.772931 3.710821 16 O 2.439218 3.381410 2.678370 2.715874 1.430105 17 O 2.902935 3.844009 3.373072 2.635147 2.243421 18 H 3.796327 4.456734 4.236341 4.173358 2.324772 19 O 3.774192 4.019451 4.579017 4.132753 2.468988 20 O 4.298239 4.769808 4.850094 4.734369 2.795968 6 7 8 9 10 6 H 0.000000 7 C 2.195383 0.000000 8 H 2.911741 1.298429 0.000000 9 C 3.245105 1.506667 2.343615 0.000000 10 H 4.140144 2.112866 2.647016 1.090359 0.000000 11 H 3.628858 2.114042 2.534118 1.089227 1.749585 12 C 3.463244 2.543145 3.692287 1.529765 2.157349 13 H 3.004906 2.817024 3.984020 2.181341 3.073863 14 H 4.498654 3.475318 4.492720 2.162405 2.495531 15 H 3.639603 2.821113 4.051354 2.169896 2.499745 16 O 2.016545 2.318549 1.957776 3.685934 4.331008 17 O 3.159284 2.399246 1.315015 3.541895 3.936561 18 H 2.418832 2.275213 2.274205 3.750057 4.108173 19 O 2.618654 1.364304 2.186100 2.319566 2.522291 20 O 2.714862 2.348442 2.697410 3.643451 3.876414 11 12 13 14 15 11 H 0.000000 12 C 2.166848 0.000000 13 H 2.543406 1.090345 0.000000 14 H 2.487491 1.088958 1.761131 0.000000 15 H 3.071068 1.088278 1.761861 1.764914 0.000000 16 O 3.831316 4.606379 4.453141 5.569177 4.902956 17 O 3.513549 4.817452 4.908236 5.640605 5.218065 18 H 4.348916 4.531384 4.630247 5.564234 4.421301 19 O 3.243795 2.928088 3.348096 3.899706 2.668016 20 O 4.443264 4.234613 4.454205 5.257753 3.907994 16 17 18 19 20 16 O 0.000000 17 O 1.401297 0.000000 18 H 1.830293 2.425326 0.000000 19 O 2.957734 3.202981 1.920651 0.000000 20 O 2.699416 3.207589 0.976480 1.419157 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213397 -2.114392 -0.514499 2 1 0 -0.806331 -2.335112 -0.825678 3 1 0 0.895216 -2.668217 -1.157268 4 1 0 0.354172 -2.452375 0.510153 5 6 0 0.513457 -0.636289 -0.640442 6 1 0 0.410558 -0.292056 -1.671399 7 6 0 -0.296629 0.264120 0.331165 8 1 0 0.647421 0.089957 1.205439 9 6 0 -1.652021 -0.164244 0.830628 10 1 0 -1.929705 0.497832 1.651256 11 1 0 -1.554328 -1.163782 1.252285 12 6 0 -2.740933 -0.139222 -0.243533 13 1 0 -2.493390 -0.791008 -1.081835 14 1 0 -3.688175 -0.477773 0.173536 15 1 0 -2.878695 0.868177 -0.631502 16 8 0 1.861304 -0.332520 -0.271344 17 8 0 1.870216 -0.387711 1.128837 18 1 0 1.497255 1.456470 -0.401557 19 8 0 -0.381079 1.579741 -0.020026 20 8 0 0.814856 2.141494 -0.537886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9566221 1.4539701 1.0282058 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 521.4447354935 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 = 521.4318418587 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 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts105.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 = 0.7593 S= 0.5046 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) = -497.810571184 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, 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 0.84709746D+02 **** Warning!!: The largest beta MO coefficient is 0.85231582D+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= 8.51D+01 3.14D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.76D+01 5.57D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D+00 1.54D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.04D-02 1.23D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.26D-04 1.46D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 4.11D-06 1.27D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 5.20D-08 1.78D-05. 52 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 6.58D-10 1.89D-06. 10 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 6.51D-12 1.53D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 6.81D-14 1.73D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.09D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 486 with 63 vectors. Isotropic polarizability for W= 0.000000 88.59 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 -- -19.36042 -19.33484 -19.32360 -19.31015 -10.38162 Alpha occ. eigenvalues -- -10.37429 -10.31384 -10.29803 -10.29488 -1.27917 Alpha occ. eigenvalues -- -1.25082 -1.05666 -0.99274 -0.91225 -0.86743 Alpha occ. eigenvalues -- -0.81065 -0.74918 -0.70587 -0.65969 -0.63376 Alpha occ. eigenvalues -- -0.60308 -0.56881 -0.56254 -0.55164 -0.53756 Alpha occ. eigenvalues -- -0.51533 -0.51389 -0.49668 -0.48943 -0.47901 Alpha occ. eigenvalues -- -0.46365 -0.45077 -0.44099 -0.42986 -0.39414 Alpha occ. eigenvalues -- -0.35124 -0.31426 Alpha virt. eigenvalues -- 0.02568 0.03247 0.03815 0.04274 0.05432 Alpha virt. eigenvalues -- 0.05516 0.05822 0.06058 0.06521 0.07788 Alpha virt. eigenvalues -- 0.08441 0.08773 0.09607 0.10356 0.11058 Alpha virt. eigenvalues -- 0.11261 0.11572 0.11758 0.12181 0.12677 Alpha virt. eigenvalues -- 0.12886 0.13833 0.14262 0.14871 0.14991 Alpha virt. eigenvalues -- 0.15344 0.15798 0.16209 0.17107 0.17879 Alpha virt. eigenvalues -- 0.18064 0.19003 0.19475 0.19599 0.20630 Alpha virt. eigenvalues -- 0.21192 0.21289 0.21468 0.21708 0.22901 Alpha virt. eigenvalues -- 0.23219 0.23825 0.23892 0.24998 0.25355 Alpha virt. eigenvalues -- 0.26029 0.26736 0.26982 0.27378 0.28295 Alpha virt. eigenvalues -- 0.28480 0.28770 0.29184 0.29855 0.30443 Alpha virt. eigenvalues -- 0.30918 0.31697 0.32132 0.32432 0.33295 Alpha virt. eigenvalues -- 0.33489 0.33800 0.34208 0.34516 0.35571 Alpha virt. eigenvalues -- 0.35780 0.36417 0.36804 0.37420 0.37954 Alpha virt. eigenvalues -- 0.38070 0.38514 0.38905 0.39416 0.39633 Alpha virt. eigenvalues -- 0.40523 0.40766 0.41521 0.41862 0.43071 Alpha virt. eigenvalues -- 0.43786 0.43926 0.44248 0.45038 0.45556 Alpha virt. eigenvalues -- 0.45959 0.46382 0.46669 0.47340 0.48199 Alpha virt. eigenvalues -- 0.48402 0.48877 0.48910 0.49605 0.50237 Alpha virt. eigenvalues -- 0.51157 0.51509 0.51827 0.53068 0.53340 Alpha virt. eigenvalues -- 0.53600 0.55169 0.55315 0.55764 0.56372 Alpha virt. eigenvalues -- 0.56642 0.57041 0.57482 0.58421 0.59049 Alpha virt. eigenvalues -- 0.59932 0.60732 0.61126 0.61345 0.61569 Alpha virt. eigenvalues -- 0.62278 0.62779 0.63678 0.64158 0.65007 Alpha virt. eigenvalues -- 0.65365 0.65992 0.67816 0.68197 0.69239 Alpha virt. eigenvalues -- 0.70550 0.71311 0.71841 0.73210 0.73294 Alpha virt. eigenvalues -- 0.73716 0.74944 0.75384 0.75688 0.77719 Alpha virt. eigenvalues -- 0.77901 0.78646 0.78786 0.79102 0.79760 Alpha virt. eigenvalues -- 0.80619 0.82099 0.82525 0.82968 0.83450 Alpha virt. eigenvalues -- 0.84245 0.84379 0.84952 0.85459 0.86014 Alpha virt. eigenvalues -- 0.86984 0.87738 0.88499 0.89856 0.90024 Alpha virt. eigenvalues -- 0.90334 0.91484 0.91541 0.92052 0.92632 Alpha virt. eigenvalues -- 0.92892 0.93702 0.94459 0.95315 0.95768 Alpha virt. eigenvalues -- 0.96705 0.97340 0.97765 0.99044 0.99711 Alpha virt. eigenvalues -- 1.00474 1.00984 1.01422 1.01848 1.02238 Alpha virt. eigenvalues -- 1.02630 1.03130 1.04220 1.05186 1.05706 Alpha virt. eigenvalues -- 1.06221 1.06634 1.07361 1.08088 1.09081 Alpha virt. eigenvalues -- 1.09875 1.10207 1.11424 1.11719 1.12367 Alpha virt. eigenvalues -- 1.13405 1.14109 1.14351 1.15833 1.16753 Alpha virt. eigenvalues -- 1.17086 1.18205 1.18431 1.19612 1.20452 Alpha virt. eigenvalues -- 1.21280 1.21488 1.22415 1.23164 1.23691 Alpha virt. eigenvalues -- 1.24334 1.25151 1.25339 1.26854 1.27411 Alpha virt. eigenvalues -- 1.27590 1.29006 1.29521 1.30743 1.31530 Alpha virt. eigenvalues -- 1.32256 1.32659 1.34176 1.34329 1.36014 Alpha virt. eigenvalues -- 1.36932 1.37303 1.37505 1.38646 1.40290 Alpha virt. eigenvalues -- 1.41103 1.41307 1.42630 1.43466 1.44202 Alpha virt. eigenvalues -- 1.44688 1.45512 1.45605 1.46996 1.47739 Alpha virt. eigenvalues -- 1.48800 1.48989 1.50185 1.51267 1.52154 Alpha virt. eigenvalues -- 1.52899 1.53753 1.53910 1.54933 1.55718 Alpha virt. eigenvalues -- 1.56614 1.57256 1.57798 1.58591 1.58833 Alpha virt. eigenvalues -- 1.60066 1.60427 1.60796 1.61924 1.62447 Alpha virt. eigenvalues -- 1.63250 1.63913 1.64764 1.65028 1.66014 Alpha virt. eigenvalues -- 1.67499 1.67606 1.68288 1.69478 1.70375 Alpha virt. eigenvalues -- 1.70464 1.71525 1.72611 1.73185 1.73782 Alpha virt. eigenvalues -- 1.74621 1.75404 1.76130 1.76700 1.77523 Alpha virt. eigenvalues -- 1.78850 1.79784 1.80381 1.80952 1.82527 Alpha virt. eigenvalues -- 1.83964 1.84401 1.85230 1.86011 1.87853 Alpha virt. eigenvalues -- 1.88096 1.89135 1.90022 1.90965 1.92811 Alpha virt. eigenvalues -- 1.94162 1.95220 1.95472 1.95976 1.97386 Alpha virt. eigenvalues -- 1.98823 1.99896 2.00696 2.01631 2.01867 Alpha virt. eigenvalues -- 2.03984 2.04261 2.05012 2.06017 2.07540 Alpha virt. eigenvalues -- 2.08244 2.10383 2.11159 2.12409 2.13712 Alpha virt. eigenvalues -- 2.14400 2.14985 2.15152 2.16048 2.17129 Alpha virt. eigenvalues -- 2.18991 2.19344 2.20704 2.20783 2.21440 Alpha virt. eigenvalues -- 2.22449 2.23769 2.24554 2.26507 2.27091 Alpha virt. eigenvalues -- 2.28121 2.29613 2.31440 2.32558 2.32969 Alpha virt. eigenvalues -- 2.33778 2.36048 2.36599 2.38068 2.39204 Alpha virt. eigenvalues -- 2.39763 2.41034 2.43286 2.44346 2.44899 Alpha virt. eigenvalues -- 2.47066 2.49889 2.51064 2.52847 2.53400 Alpha virt. eigenvalues -- 2.55058 2.55961 2.58299 2.59306 2.61530 Alpha virt. eigenvalues -- 2.63434 2.63817 2.67210 2.68396 2.69951 Alpha virt. eigenvalues -- 2.70474 2.73352 2.75049 2.76626 2.78308 Alpha virt. eigenvalues -- 2.80427 2.81198 2.83451 2.84196 2.85281 Alpha virt. eigenvalues -- 2.90053 2.90648 2.93825 2.95355 2.97108 Alpha virt. eigenvalues -- 2.99021 3.00876 3.01675 3.03987 3.05617 Alpha virt. eigenvalues -- 3.07275 3.09818 3.10876 3.12048 3.13562 Alpha virt. eigenvalues -- 3.15079 3.16630 3.20438 3.21751 3.22676 Alpha virt. eigenvalues -- 3.24542 3.25153 3.26625 3.27957 3.28806 Alpha virt. eigenvalues -- 3.30083 3.33995 3.35197 3.36790 3.37614 Alpha virt. eigenvalues -- 3.38126 3.39705 3.40417 3.42594 3.43149 Alpha virt. eigenvalues -- 3.45427 3.45765 3.46180 3.48211 3.48778 Alpha virt. eigenvalues -- 3.51384 3.52301 3.53590 3.53890 3.55242 Alpha virt. eigenvalues -- 3.56727 3.58334 3.59115 3.61056 3.62481 Alpha virt. eigenvalues -- 3.63585 3.63901 3.66148 3.66762 3.68827 Alpha virt. eigenvalues -- 3.69612 3.71222 3.73386 3.73474 3.74662 Alpha virt. eigenvalues -- 3.75725 3.77172 3.78655 3.78823 3.80898 Alpha virt. eigenvalues -- 3.82179 3.85046 3.85756 3.86700 3.88001 Alpha virt. eigenvalues -- 3.89588 3.90729 3.92259 3.93489 3.94674 Alpha virt. eigenvalues -- 3.97069 3.98808 3.99609 4.00049 4.01047 Alpha virt. eigenvalues -- 4.01360 4.03641 4.05365 4.06369 4.06793 Alpha virt. eigenvalues -- 4.07902 4.08527 4.10837 4.12380 4.13327 Alpha virt. eigenvalues -- 4.14050 4.16003 4.17440 4.19585 4.21003 Alpha virt. eigenvalues -- 4.21708 4.23442 4.24972 4.27076 4.27628 Alpha virt. eigenvalues -- 4.29726 4.30907 4.32225 4.34247 4.36164 Alpha virt. eigenvalues -- 4.37426 4.38224 4.40291 4.41179 4.43697 Alpha virt. eigenvalues -- 4.44787 4.46539 4.47427 4.48731 4.49128 Alpha virt. eigenvalues -- 4.52995 4.53905 4.55755 4.56644 4.59331 Alpha virt. eigenvalues -- 4.61127 4.61171 4.63372 4.64747 4.65495 Alpha virt. eigenvalues -- 4.67014 4.67978 4.68485 4.70556 4.72283 Alpha virt. eigenvalues -- 4.74012 4.76311 4.77748 4.79283 4.80037 Alpha virt. eigenvalues -- 4.82484 4.85143 4.86289 4.87789 4.89895 Alpha virt. eigenvalues -- 4.92338 4.94439 4.95289 4.97928 4.98740 Alpha virt. eigenvalues -- 4.99039 4.99810 5.01084 5.01915 5.04281 Alpha virt. eigenvalues -- 5.04960 5.05912 5.08611 5.09714 5.11039 Alpha virt. eigenvalues -- 5.13062 5.15344 5.17666 5.18973 5.19358 Alpha virt. eigenvalues -- 5.20670 5.23048 5.24852 5.25749 5.27971 Alpha virt. eigenvalues -- 5.29112 5.32354 5.33149 5.36545 5.38888 Alpha virt. eigenvalues -- 5.39855 5.41565 5.42133 5.43645 5.47780 Alpha virt. eigenvalues -- 5.48382 5.51986 5.54648 5.57395 5.59746 Alpha virt. eigenvalues -- 5.61470 5.64657 5.66476 5.70276 5.76395 Alpha virt. eigenvalues -- 5.78001 5.82202 5.87372 5.90739 5.91319 Alpha virt. eigenvalues -- 5.91363 5.95378 5.97266 6.00092 6.02039 Alpha virt. eigenvalues -- 6.03544 6.04790 6.05796 6.12669 6.14238 Alpha virt. eigenvalues -- 6.20670 6.24174 6.25493 6.29175 6.33279 Alpha virt. eigenvalues -- 6.39237 6.43294 6.44875 6.50257 6.51978 Alpha virt. eigenvalues -- 6.54484 6.56588 6.57167 6.58732 6.61007 Alpha virt. eigenvalues -- 6.63697 6.66510 6.67812 6.69400 6.72276 Alpha virt. eigenvalues -- 6.74442 6.74946 6.76831 6.78142 6.85627 Alpha virt. eigenvalues -- 6.88987 6.93182 6.95460 6.95704 6.97846 Alpha virt. eigenvalues -- 6.99510 7.00888 7.01836 7.05226 7.07031 Alpha virt. eigenvalues -- 7.10073 7.11691 7.14241 7.17402 7.26880 Alpha virt. eigenvalues -- 7.31912 7.32224 7.41226 7.43935 7.46642 Alpha virt. eigenvalues -- 7.49627 7.55944 7.61335 7.61606 7.69983 Alpha virt. eigenvalues -- 7.88800 7.98043 8.03961 8.22778 8.38505 Alpha virt. eigenvalues -- 8.51015 14.35471 15.34858 15.56804 15.77683 Alpha virt. eigenvalues -- 17.02378 17.48043 17.91303 18.94952 19.46200 Beta occ. eigenvalues -- -19.35587 -19.33376 -19.32287 -19.29892 -10.37641 Beta occ. eigenvalues -- -10.37386 -10.31403 -10.29797 -10.29443 -1.27155 Beta occ. eigenvalues -- -1.23994 -1.05052 -0.97330 -0.90617 -0.86374 Beta occ. eigenvalues -- -0.80198 -0.74599 -0.70247 -0.64507 -0.61992 Beta occ. eigenvalues -- -0.59981 -0.56007 -0.54928 -0.54723 -0.52816 Beta occ. eigenvalues -- -0.51194 -0.50937 -0.49123 -0.48343 -0.47339 Beta occ. eigenvalues -- -0.45427 -0.44739 -0.42717 -0.41966 -0.36204 Beta occ. eigenvalues -- -0.33470 Beta virt. eigenvalues -- -0.06375 0.02611 0.03288 0.03848 0.04314 Beta virt. eigenvalues -- 0.05473 0.05573 0.05886 0.06079 0.06573 Beta virt. eigenvalues -- 0.07889 0.08521 0.08986 0.09734 0.10446 Beta virt. eigenvalues -- 0.11148 0.11309 0.11620 0.11870 0.12276 Beta virt. eigenvalues -- 0.12751 0.13226 0.13869 0.14278 0.14940 Beta virt. eigenvalues -- 0.15101 0.15384 0.15910 0.16348 0.17152 Beta virt. eigenvalues -- 0.18028 0.18084 0.19297 0.19575 0.19762 Beta virt. eigenvalues -- 0.20744 0.21366 0.21484 0.21569 0.21865 Beta virt. eigenvalues -- 0.23169 0.23346 0.23967 0.23998 0.25091 Beta virt. eigenvalues -- 0.25568 0.26203 0.26794 0.27134 0.27746 Beta virt. eigenvalues -- 0.28359 0.28705 0.28863 0.29383 0.29995 Beta virt. eigenvalues -- 0.30663 0.31078 0.31942 0.32300 0.32493 Beta virt. eigenvalues -- 0.33392 0.33582 0.33951 0.34271 0.34743 Beta virt. eigenvalues -- 0.35661 0.35859 0.36590 0.36869 0.37545 Beta virt. eigenvalues -- 0.38079 0.38263 0.38588 0.38996 0.39542 Beta virt. eigenvalues -- 0.39704 0.40687 0.40844 0.41674 0.41917 Beta virt. eigenvalues -- 0.43161 0.43835 0.44051 0.44362 0.45125 Beta virt. eigenvalues -- 0.45637 0.46247 0.46555 0.46784 0.47396 Beta virt. eigenvalues -- 0.48284 0.48458 0.48924 0.49004 0.49714 Beta virt. eigenvalues -- 0.50308 0.51197 0.51716 0.51887 0.53191 Beta virt. eigenvalues -- 0.53460 0.53717 0.55275 0.55395 0.55837 Beta virt. eigenvalues -- 0.56448 0.56710 0.57094 0.57627 0.58590 Beta virt. eigenvalues -- 0.59207 0.60009 0.60893 0.61197 0.61426 Beta virt. eigenvalues -- 0.61656 0.62336 0.62892 0.63793 0.64216 Beta virt. eigenvalues -- 0.65131 0.65412 0.66048 0.67874 0.68308 Beta virt. eigenvalues -- 0.69303 0.70632 0.71411 0.71930 0.73379 Beta virt. eigenvalues -- 0.73419 0.73836 0.75056 0.75500 0.75750 Beta virt. eigenvalues -- 0.77809 0.77999 0.78708 0.78871 0.79167 Beta virt. eigenvalues -- 0.79857 0.80693 0.82202 0.82572 0.83046 Beta virt. eigenvalues -- 0.83572 0.84320 0.84494 0.85062 0.85549 Beta virt. eigenvalues -- 0.86101 0.87074 0.87814 0.88570 0.90002 Beta virt. eigenvalues -- 0.90109 0.90414 0.91554 0.91620 0.92197 Beta virt. eigenvalues -- 0.92765 0.92993 0.93764 0.94548 0.95431 Beta virt. eigenvalues -- 0.95829 0.96778 0.97415 0.97824 0.99142 Beta virt. eigenvalues -- 0.99792 1.00562 1.01033 1.01639 1.01941 Beta virt. eigenvalues -- 1.02396 1.02915 1.03213 1.04364 1.05312 Beta virt. eigenvalues -- 1.05778 1.06317 1.06702 1.07509 1.08137 Beta virt. eigenvalues -- 1.09187 1.09936 1.10286 1.11483 1.11823 Beta virt. eigenvalues -- 1.12412 1.13457 1.14163 1.14456 1.15993 Beta virt. eigenvalues -- 1.16897 1.17128 1.18257 1.18549 1.19675 Beta virt. eigenvalues -- 1.20496 1.21327 1.21561 1.22487 1.23282 Beta virt. eigenvalues -- 1.23777 1.24491 1.25232 1.25426 1.26940 Beta virt. eigenvalues -- 1.27481 1.27648 1.29087 1.29561 1.30815 Beta virt. eigenvalues -- 1.31616 1.32343 1.32716 1.34332 1.34387 Beta virt. eigenvalues -- 1.36114 1.37020 1.37352 1.37612 1.38791 Beta virt. eigenvalues -- 1.40465 1.41200 1.41386 1.42735 1.43559 Beta virt. eigenvalues -- 1.44312 1.44735 1.45649 1.45793 1.47082 Beta virt. eigenvalues -- 1.47852 1.48917 1.49104 1.50295 1.51353 Beta virt. eigenvalues -- 1.52243 1.53018 1.53844 1.54004 1.55035 Beta virt. eigenvalues -- 1.55792 1.56700 1.57420 1.57894 1.58713 Beta virt. eigenvalues -- 1.58947 1.60169 1.60638 1.60886 1.62127 Beta virt. eigenvalues -- 1.62576 1.63308 1.63990 1.64937 1.65110 Beta virt. eigenvalues -- 1.66170 1.67659 1.67780 1.68420 1.69580 Beta virt. eigenvalues -- 1.70516 1.70521 1.71654 1.72798 1.73321 Beta virt. eigenvalues -- 1.73904 1.74708 1.75579 1.76278 1.76962 Beta virt. eigenvalues -- 1.77613 1.79064 1.79898 1.80553 1.81090 Beta virt. eigenvalues -- 1.82623 1.84293 1.84529 1.85430 1.86186 Beta virt. eigenvalues -- 1.87955 1.88214 1.89297 1.90266 1.91177 Beta virt. eigenvalues -- 1.92975 1.94276 1.95323 1.95580 1.96193 Beta virt. eigenvalues -- 1.97538 1.99148 2.00080 2.00837 2.01797 Beta virt. eigenvalues -- 2.02147 2.04134 2.04404 2.05121 2.06311 Beta virt. eigenvalues -- 2.07646 2.08367 2.10577 2.11364 2.12576 Beta virt. eigenvalues -- 2.13819 2.14538 2.15241 2.15358 2.16215 Beta virt. eigenvalues -- 2.17363 2.19074 2.19567 2.20862 2.20932 Beta virt. eigenvalues -- 2.21731 2.22601 2.23965 2.24716 2.26762 Beta virt. eigenvalues -- 2.27405 2.28345 2.29790 2.31641 2.32755 Beta virt. eigenvalues -- 2.33164 2.33958 2.36273 2.37008 2.38331 Beta virt. eigenvalues -- 2.39504 2.39982 2.41289 2.43513 2.44645 Beta virt. eigenvalues -- 2.45157 2.47256 2.50200 2.51663 2.52971 Beta virt. eigenvalues -- 2.53644 2.55333 2.56124 2.58670 2.59669 Beta virt. eigenvalues -- 2.61949 2.63666 2.64041 2.67459 2.68727 Beta virt. eigenvalues -- 2.70165 2.70683 2.73569 2.75223 2.76905 Beta virt. eigenvalues -- 2.78573 2.80668 2.81454 2.83697 2.84460 Beta virt. eigenvalues -- 2.85722 2.90257 2.91112 2.94096 2.95710 Beta virt. eigenvalues -- 2.97408 2.99310 3.01093 3.02207 3.04449 Beta virt. eigenvalues -- 3.05851 3.07627 3.09980 3.11174 3.12390 Beta virt. eigenvalues -- 3.13871 3.15398 3.16837 3.20753 3.22013 Beta virt. eigenvalues -- 3.22934 3.24703 3.25538 3.26862 3.28206 Beta virt. eigenvalues -- 3.29242 3.30350 3.34283 3.35655 3.36993 Beta virt. eigenvalues -- 3.37974 3.38303 3.39979 3.40659 3.42847 Beta virt. eigenvalues -- 3.43563 3.45627 3.45919 3.46298 3.48415 Beta virt. eigenvalues -- 3.49005 3.51656 3.52430 3.53758 3.54065 Beta virt. eigenvalues -- 3.55380 3.56942 3.58569 3.59337 3.61234 Beta virt. eigenvalues -- 3.62870 3.63867 3.64207 3.66352 3.66993 Beta virt. eigenvalues -- 3.68999 3.69847 3.71395 3.73548 3.73704 Beta virt. eigenvalues -- 3.74868 3.76061 3.77419 3.78884 3.79052 Beta virt. eigenvalues -- 3.81107 3.82385 3.85499 3.85985 3.86898 Beta virt. eigenvalues -- 3.88360 3.89795 3.91082 3.92440 3.93845 Beta virt. eigenvalues -- 3.94926 3.97330 3.99001 3.99739 4.00404 Beta virt. eigenvalues -- 4.01168 4.01549 4.03877 4.05591 4.06914 Beta virt. eigenvalues -- 4.07121 4.08065 4.08766 4.11024 4.12764 Beta virt. eigenvalues -- 4.13594 4.14279 4.16158 4.17679 4.19896 Beta virt. eigenvalues -- 4.21331 4.21847 4.23635 4.25288 4.27334 Beta virt. eigenvalues -- 4.27986 4.30112 4.31033 4.32499 4.34478 Beta virt. eigenvalues -- 4.36541 4.37611 4.38673 4.40877 4.41506 Beta virt. eigenvalues -- 4.43830 4.45147 4.46852 4.47594 4.49097 Beta virt. eigenvalues -- 4.49382 4.53207 4.54334 4.55892 4.56845 Beta virt. eigenvalues -- 4.59525 4.61311 4.61533 4.63669 4.64950 Beta virt. eigenvalues -- 4.65680 4.67210 4.68176 4.68645 4.70698 Beta virt. eigenvalues -- 4.72491 4.74175 4.76586 4.77945 4.79525 Beta virt. eigenvalues -- 4.80247 4.82691 4.85431 4.86505 4.87927 Beta virt. eigenvalues -- 4.90077 4.92529 4.94554 4.95508 4.98152 Beta virt. eigenvalues -- 4.98817 4.99241 4.99979 5.01214 5.01981 Beta virt. eigenvalues -- 5.04429 5.05135 5.06089 5.08743 5.09853 Beta virt. eigenvalues -- 5.11239 5.13231 5.15524 5.17822 5.19132 Beta virt. eigenvalues -- 5.19498 5.20874 5.23135 5.24946 5.25901 Beta virt. eigenvalues -- 5.28107 5.29344 5.32509 5.33306 5.36785 Beta virt. eigenvalues -- 5.39045 5.39988 5.41681 5.42368 5.43836 Beta virt. eigenvalues -- 5.47989 5.48584 5.52190 5.54739 5.57525 Beta virt. eigenvalues -- 5.59958 5.61624 5.64821 5.66749 5.70574 Beta virt. eigenvalues -- 5.77211 5.78200 5.82383 5.87489 5.90979 Beta virt. eigenvalues -- 5.91462 5.92166 5.95480 5.97328 6.00298 Beta virt. eigenvalues -- 6.02176 6.03838 6.05022 6.05948 6.13012 Beta virt. eigenvalues -- 6.14431 6.21353 6.24761 6.26203 6.29831 Beta virt. eigenvalues -- 6.34018 6.39776 6.43508 6.45503 6.50749 Beta virt. eigenvalues -- 6.52094 6.54684 6.56826 6.57360 6.59431 Beta virt. eigenvalues -- 6.62296 6.64708 6.67337 6.68623 6.69997 Beta virt. eigenvalues -- 6.72961 6.74541 6.76445 6.77183 6.78960 Beta virt. eigenvalues -- 6.86631 6.89492 6.94327 6.95921 6.96668 Beta virt. eigenvalues -- 6.98748 7.00402 7.01974 7.02560 7.05927 Beta virt. eigenvalues -- 7.08630 7.11326 7.12766 7.15444 7.18263 Beta virt. eigenvalues -- 7.28095 7.33019 7.33149 7.41964 7.44614 Beta virt. eigenvalues -- 7.47572 7.50767 7.57046 7.61875 7.62468 Beta virt. eigenvalues -- 7.71259 7.89654 7.99784 8.04315 8.23087 Beta virt. eigenvalues -- 8.39097 8.51284 14.36865 15.35058 15.57306 Beta virt. eigenvalues -- 15.77929 17.02590 17.48159 17.91525 18.95025 Beta virt. eigenvalues -- 19.46551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.403679 0.268673 0.602185 0.284584 -0.363238 -0.219391 2 H 0.268673 0.447786 -0.048299 -0.032748 0.114617 -0.012673 3 H 0.602185 -0.048299 0.649785 -0.096936 -0.167164 -0.102646 4 H 0.284584 -0.032748 -0.096936 0.504177 0.038893 0.049477 5 C -0.363238 0.114617 -0.167164 0.038893 6.200888 0.254413 6 H -0.219391 -0.012673 -0.102646 0.049477 0.254413 0.918731 7 C 0.091233 -0.044804 0.024901 -0.066444 -0.343227 -0.272795 8 H -0.078077 -0.015528 -0.000008 -0.022759 -0.164569 0.024177 9 C 0.041066 0.005551 0.011392 0.007205 0.062544 -0.042087 10 H 0.020854 0.007380 0.000901 0.003670 0.033556 -0.002661 11 H 0.016120 -0.007355 0.002661 -0.005975 -0.001877 0.011429 12 C -0.036061 -0.001690 0.001641 -0.007132 -0.044693 0.000623 13 H 0.003635 0.000186 0.002160 0.001061 0.001037 -0.000009 14 H -0.004533 0.000643 0.000162 -0.001270 -0.001412 -0.003158 15 H -0.002861 -0.002393 0.000334 -0.000473 -0.005301 0.000944 16 O 0.067813 -0.009940 0.021077 0.000483 -0.403602 -0.090185 17 O -0.001962 -0.009803 -0.005488 0.024347 -0.075073 0.026633 18 H 0.008997 0.001435 0.002220 -0.003038 -0.010615 -0.053639 19 O -0.013572 0.004970 -0.005208 0.001755 0.045384 0.077070 20 O 0.000731 -0.000537 0.001924 -0.000403 0.055188 0.003866 7 8 9 10 11 12 1 C 0.091233 -0.078077 0.041066 0.020854 0.016120 -0.036061 2 H -0.044804 -0.015528 0.005551 0.007380 -0.007355 -0.001690 3 H 0.024901 -0.000008 0.011392 0.000901 0.002661 0.001641 4 H -0.066444 -0.022759 0.007205 0.003670 -0.005975 -0.007132 5 C -0.343227 -0.164569 0.062544 0.033556 -0.001877 -0.044693 6 H -0.272795 0.024177 -0.042087 -0.002661 0.011429 0.000623 7 C 7.419427 0.384992 -0.931317 -0.324801 -0.048565 0.111407 8 H 0.384992 0.819828 -0.349208 -0.132499 -0.002036 0.030377 9 C -0.931317 -0.349208 6.448761 0.601680 0.439858 -0.023487 10 H -0.324801 -0.132499 0.601680 0.786171 -0.056869 -0.169153 11 H -0.048565 -0.002036 0.439858 -0.056869 0.507891 -0.014608 12 C 0.111407 0.030377 -0.023487 -0.169153 -0.014608 5.895330 13 H -0.013522 0.001822 0.025568 0.005224 -0.006578 0.325545 14 H 0.023380 0.004497 -0.068423 -0.031085 -0.013588 0.444698 15 H 0.031505 0.006110 -0.005170 -0.021349 0.003369 0.432530 16 O 0.152486 0.009797 -0.021445 0.000231 0.001091 0.003531 17 O -0.211221 0.070723 0.034176 -0.002546 0.007040 -0.001220 18 H 0.008959 -0.012611 0.031019 0.002209 0.001459 0.000040 19 O -0.386864 0.049255 0.015644 0.005911 -0.000395 0.011760 20 O -0.167303 0.012219 0.006981 -0.002160 0.003139 -0.010099 13 14 15 16 17 18 1 C 0.003635 -0.004533 -0.002861 0.067813 -0.001962 0.008997 2 H 0.000186 0.000643 -0.002393 -0.009940 -0.009803 0.001435 3 H 0.002160 0.000162 0.000334 0.021077 -0.005488 0.002220 4 H 0.001061 -0.001270 -0.000473 0.000483 0.024347 -0.003038 5 C 0.001037 -0.001412 -0.005301 -0.403602 -0.075073 -0.010615 6 H -0.000009 -0.003158 0.000944 -0.090185 0.026633 -0.053639 7 C -0.013522 0.023380 0.031505 0.152486 -0.211221 0.008959 8 H 0.001822 0.004497 0.006110 0.009797 0.070723 -0.012611 9 C 0.025568 -0.068423 -0.005170 -0.021445 0.034176 0.031019 10 H 0.005224 -0.031085 -0.021349 0.000231 -0.002546 0.002209 11 H -0.006578 -0.013588 0.003369 0.001091 0.007040 0.001459 12 C 0.325545 0.444698 0.432530 0.003531 -0.001220 0.000040 13 H 0.384667 -0.022924 0.002658 -0.001146 -0.000561 -0.000367 14 H -0.022924 0.416460 0.002034 -0.000197 0.000063 -0.000154 15 H 0.002658 0.002034 0.373391 -0.000160 -0.000778 -0.000690 16 O -0.001146 -0.000197 -0.000160 8.967762 -0.211538 0.035152 17 O -0.000561 0.000063 -0.000778 -0.211538 8.855590 0.011154 18 H -0.000367 -0.000154 -0.000690 0.035152 0.011154 0.583205 19 O 0.001785 0.000983 -0.012612 0.032673 0.007579 0.031041 20 O -0.002197 -0.001066 0.000605 -0.026405 0.007522 0.092263 19 20 1 C -0.013572 0.000731 2 H 0.004970 -0.000537 3 H -0.005208 0.001924 4 H 0.001755 -0.000403 5 C 0.045384 0.055188 6 H 0.077070 0.003866 7 C -0.386864 -0.167303 8 H 0.049255 0.012219 9 C 0.015644 0.006981 10 H 0.005911 -0.002160 11 H -0.000395 0.003139 12 C 0.011760 -0.010099 13 H 0.001785 -0.002197 14 H 0.000983 -0.001066 15 H -0.012612 0.000605 16 O 0.032673 -0.026405 17 O 0.007579 0.007522 18 H 0.031041 0.092263 19 O 8.928086 -0.309494 20 O -0.309494 8.816719 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.013990 -0.002019 0.002469 -0.003230 -0.006310 -0.004020 2 H -0.002019 0.004951 -0.005715 0.002939 -0.006441 0.003967 3 H 0.002469 -0.005715 0.010032 -0.000603 0.004759 -0.001771 4 H -0.003230 0.002939 -0.000603 -0.000886 0.001102 -0.000907 5 C -0.006310 -0.006441 0.004759 0.001102 0.047725 -0.005315 6 H -0.004020 0.003967 -0.001771 -0.000907 -0.005315 0.001448 7 C 0.014916 0.007491 -0.011524 0.012435 -0.111904 0.023986 8 H 0.004030 -0.001347 0.001712 -0.001648 -0.001819 -0.000591 9 C -0.007556 -0.005109 0.003855 -0.005242 0.057109 -0.008505 10 H -0.001425 -0.000195 0.000110 -0.000486 0.004922 -0.000611 11 H -0.000109 0.000394 0.000075 -0.000694 -0.000876 -0.000004 12 C 0.000867 0.000333 -0.000465 0.000566 -0.004563 0.001794 13 H 0.000811 0.001386 -0.000609 0.000416 -0.002825 0.000850 14 H -0.000559 -0.000601 0.000133 -0.000075 0.001743 -0.000001 15 H 0.000530 0.000435 -0.000183 0.000114 -0.001601 0.000533 16 O 0.000497 -0.000094 0.003401 -0.001150 -0.004634 -0.000486 17 O -0.005237 -0.000063 -0.002013 -0.001590 0.037204 -0.001544 18 H -0.000042 -0.000063 0.000034 -0.000070 -0.001115 -0.001027 19 O -0.000643 0.000566 -0.000142 0.000049 0.000533 0.000838 20 O -0.000794 -0.000314 0.000367 -0.000283 0.005220 -0.002676 7 8 9 10 11 12 1 C 0.014916 0.004030 -0.007556 -0.001425 -0.000109 0.000867 2 H 0.007491 -0.001347 -0.005109 -0.000195 0.000394 0.000333 3 H -0.011524 0.001712 0.003855 0.000110 0.000075 -0.000465 4 H 0.012435 -0.001648 -0.005242 -0.000486 -0.000694 0.000566 5 C -0.111904 -0.001819 0.057109 0.004922 -0.000876 -0.004563 6 H 0.023986 -0.000591 -0.008505 -0.000611 -0.000004 0.001794 7 C 0.903961 0.000997 -0.183539 -0.033183 0.000862 0.009922 8 H 0.000997 -0.063567 0.017846 0.003243 0.003847 -0.002127 9 C -0.183539 0.017846 0.073405 0.020106 -0.008985 -0.009423 10 H -0.033183 0.003243 0.020106 0.009164 -0.001862 -0.000961 11 H 0.000862 0.003847 -0.008985 -0.001862 0.001323 0.001445 12 C 0.009922 -0.002127 -0.009423 -0.000961 0.001445 0.030406 13 H 0.003457 -0.000864 -0.002946 -0.000407 0.000241 -0.002682 14 H -0.003514 0.000348 0.001250 -0.000177 -0.000099 0.003708 15 H 0.003120 -0.000512 -0.001779 0.000108 0.000254 -0.001873 16 O 0.013756 -0.000760 -0.003778 -0.000276 0.000129 0.000738 17 O -0.125366 -0.048559 0.021883 0.001547 0.000963 -0.001804 18 H 0.007365 0.001783 -0.000201 -0.000016 -0.000108 -0.000027 19 O -0.094556 -0.000053 0.009599 0.003699 0.000278 0.002221 20 O -0.005896 0.001393 0.005131 0.000530 -0.000214 -0.000323 13 14 15 16 17 18 1 C 0.000811 -0.000559 0.000530 0.000497 -0.005237 -0.000042 2 H 0.001386 -0.000601 0.000435 -0.000094 -0.000063 -0.000063 3 H -0.000609 0.000133 -0.000183 0.003401 -0.002013 0.000034 4 H 0.000416 -0.000075 0.000114 -0.001150 -0.001590 -0.000070 5 C -0.002825 0.001743 -0.001601 -0.004634 0.037204 -0.001115 6 H 0.000850 -0.000001 0.000533 -0.000486 -0.001544 -0.001027 7 C 0.003457 -0.003514 0.003120 0.013756 -0.125366 0.007365 8 H -0.000864 0.000348 -0.000512 -0.000760 -0.048559 0.001783 9 C -0.002946 0.001250 -0.001779 -0.003778 0.021883 -0.000201 10 H -0.000407 -0.000177 0.000108 -0.000276 0.001547 -0.000016 11 H 0.000241 -0.000099 0.000254 0.000129 0.000963 -0.000108 12 C -0.002682 0.003708 -0.001873 0.000738 -0.001804 -0.000027 13 H 0.003522 -0.002597 0.001016 0.000209 -0.000472 -0.000035 14 H -0.002597 0.003944 -0.001286 -0.000110 0.000301 0.000021 15 H 0.001016 -0.001286 -0.000817 0.000158 -0.000488 -0.000013 16 O 0.000209 -0.000110 0.000158 0.044627 -0.030923 0.001383 17 O -0.000472 0.000301 -0.000488 -0.030923 0.574882 -0.001948 18 H -0.000035 0.000021 -0.000013 0.001383 -0.001948 -0.000871 19 O 0.001455 -0.000419 0.000922 -0.000214 0.012059 -0.003370 20 O -0.000306 0.000124 -0.000149 -0.003333 0.001289 0.001690 19 20 1 C -0.000643 -0.000794 2 H 0.000566 -0.000314 3 H -0.000142 0.000367 4 H 0.000049 -0.000283 5 C 0.000533 0.005220 6 H 0.000838 -0.002676 7 C -0.094556 -0.005896 8 H -0.000053 0.001393 9 C 0.009599 0.005131 10 H 0.003699 0.000530 11 H 0.000278 -0.000214 12 C 0.002221 -0.000323 13 H 0.001455 -0.000306 14 H -0.000419 0.000124 15 H 0.000922 -0.000149 16 O -0.000214 -0.003333 17 O 0.012059 0.001289 18 H -0.003370 0.001690 19 O 0.237525 -0.019545 20 O -0.019545 0.036491 Mulliken charges and spin densities: 1 2 1 C -1.089877 0.006167 2 H 0.334530 0.000502 3 H 0.104407 0.003922 4 H 0.321524 0.000757 5 C 0.774247 0.012915 6 H 0.431879 0.005959 7 C 0.562571 0.432787 8 H 0.363497 -0.086647 9 C -0.290310 -0.026881 10 H 0.275335 0.003829 11 H 0.163789 -0.003140 12 C -0.949340 0.027751 13 H 0.291957 -0.000379 14 H 0.254890 0.002134 15 H 0.198306 -0.001511 16 O -0.527480 0.019140 17 O -0.524639 0.430121 18 H 0.271960 0.003371 19 O -0.485752 0.150801 20 O -0.481496 0.018402 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.329417 0.011347 5 C 1.206126 0.018874 7 C 0.926068 0.346140 9 C 0.148814 -0.026191 12 C -0.204186 0.027994 16 O -0.527480 0.019140 17 O -0.524639 0.430121 19 O -0.485752 0.150801 20 O -0.209535 0.021773 APT charges: 1 1 C -0.004372 2 H 0.012450 3 H 0.011337 4 H 0.022900 5 C 0.282987 6 H 0.012688 7 C 0.576141 8 H -0.152652 9 C 0.047719 10 H -0.004291 11 H -0.004240 12 C 0.041693 13 H -0.010646 14 H -0.015768 15 H 0.009210 16 O -0.355629 17 O -0.085001 18 H 0.249890 19 O -0.400748 20 O -0.233666 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042315 5 C 0.295674 7 C 0.423490 9 C 0.039188 12 C 0.024488 16 O -0.355629 17 O -0.085001 19 O -0.400748 20 O 0.016224 Electronic spatial extent (au): = 1241.6887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9854 Y= -2.3525 Z= -0.7429 Tot= 3.8728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4753 YY= -58.5940 ZZ= -54.2654 XY= 1.6075 XZ= -3.5578 YZ= 2.1224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6971 YY= -1.8158 ZZ= 2.5129 XY= 1.6075 XZ= -3.5578 YZ= 2.1224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4336 YYY= -7.0595 ZZZ= -0.9941 XYY= 4.1491 XXY= 8.2307 XXZ= -3.5846 XZZ= 0.9742 YZZ= 1.9115 YYZ= 1.0135 XYZ= 1.4893 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -808.0589 YYYY= -576.0049 ZZZZ= -203.3472 XXXY= 13.3278 XXXZ= -16.5946 YYYX= -10.1482 YYYZ= 2.0558 ZZZX= -4.6352 ZZZY= -0.6192 XXYY= -220.1249 XXZZ= -173.8643 YYZZ= -126.0428 XXYZ= -1.6778 YYXZ= -1.3721 ZZXY= -1.2360 N-N= 5.214318418587D+02 E-N=-2.209160767299D+03 KE= 4.949736330842D+02 Exact polarizability: 101.372 -4.616 89.610 2.693 -3.308 74.777 Approx polarizability: 104.701 -4.842 92.989 2.617 -5.694 90.514 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00104 1.17351 0.41874 0.39144 2 H(1) 0.00015 0.68005 0.24266 0.22684 3 H(1) 0.00125 5.57558 1.98951 1.85981 4 H(1) -0.00020 -0.88240 -0.31486 -0.29434 5 C(13) -0.01455 -16.35593 -5.83620 -5.45575 6 H(1) 0.00150 6.70374 2.39206 2.23613 7 C(13) 0.04122 46.33753 16.53438 15.45654 8 H(1) -0.00611 -27.31671 -9.74728 -9.11187 9 C(13) -0.00633 -7.11172 -2.53764 -2.37221 10 H(1) 0.00332 14.85741 5.30149 4.95590 11 H(1) 0.00089 3.98225 1.42096 1.32833 12 C(13) 0.01517 17.05443 6.08545 5.68875 13 H(1) -0.00036 -1.62716 -0.58061 -0.54276 14 H(1) 0.00045 2.03208 0.72510 0.67783 15 H(1) -0.00042 -1.86089 -0.66401 -0.62073 16 O(17) 0.05222 -31.65446 -11.29510 -10.55879 17 O(17) 0.04552 -27.59654 -9.84713 -9.20521 18 H(1) -0.00021 -0.94653 -0.33775 -0.31573 19 O(17) 0.02451 -14.86020 -5.30249 -4.95683 20 O(17) 0.01290 -7.82149 -2.79090 -2.60897 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005599 0.012327 -0.006727 2 Atom -0.001105 0.003678 -0.002574 3 Atom -0.002475 0.002879 -0.000404 4 Atom -0.002662 0.007502 -0.004840 5 Atom 0.049379 -0.028840 -0.020539 6 Atom -0.004219 -0.006146 0.010365 7 Atom -0.043742 -0.248606 0.292348 8 Atom 0.112252 -0.070193 -0.042059 9 Atom 0.015605 -0.008608 -0.006996 10 Atom 0.006815 -0.005450 -0.001365 11 Atom 0.003093 0.000657 -0.003749 12 Atom 0.019529 -0.018113 -0.001416 13 Atom 0.002162 -0.002470 0.000308 14 Atom 0.004508 -0.002646 -0.001862 15 Atom 0.004790 -0.001284 -0.003505 16 Atom -0.061416 0.206783 -0.145366 17 Atom 0.969375 -0.058331 -0.911044 18 Atom 0.003854 0.002212 -0.006066 19 Atom -0.282747 -0.415394 0.698141 20 Atom -0.058916 0.023591 0.035325 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001157 0.002041 0.002480 2 Atom 0.003298 0.001539 0.003241 3 Atom -0.000065 -0.000026 0.003723 4 Atom 0.002572 0.001005 0.000820 5 Atom -0.043029 -0.037512 0.019282 6 Atom -0.004048 -0.000384 0.000895 7 Atom 0.042577 0.337580 0.065308 8 Atom -0.058575 0.064316 -0.018466 9 Atom 0.004502 0.003077 0.000194 10 Atom -0.001442 -0.007799 -0.000036 11 Atom 0.007669 -0.003696 -0.003735 12 Atom -0.003061 0.024948 -0.003001 13 Atom 0.002320 0.003492 0.003220 14 Atom 0.002012 -0.000577 -0.000910 15 Atom -0.000731 0.003292 -0.001580 16 Atom -0.117918 -0.030370 0.092855 17 Atom -1.327949 -0.303648 0.214910 18 Atom -0.001659 -0.000523 -0.008851 19 Atom 0.037811 0.356479 0.090997 20 Atom 0.035804 0.071413 0.124347 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0086 -1.157 -0.413 -0.386 -0.5878 -0.1270 0.7989 1 C(13) Bbb -0.0041 -0.545 -0.195 -0.182 0.8075 -0.0321 0.5890 Bcc 0.0127 1.703 0.608 0.568 -0.0492 0.9914 0.1214 Baa -0.0040 -2.114 -0.754 -0.705 -0.0907 -0.3554 0.9303 2 H(1) Bbb -0.0028 -1.483 -0.529 -0.495 0.9027 -0.4239 -0.0739 Bcc 0.0067 3.597 1.283 1.200 0.4206 0.8330 0.3593 Baa -0.0028 -1.511 -0.539 -0.504 -0.0397 -0.5460 0.8369 3 H(1) Bbb -0.0025 -1.321 -0.471 -0.441 0.9992 -0.0143 0.0381 Bcc 0.0053 2.832 1.010 0.945 -0.0088 0.8377 0.5461 Baa -0.0052 -2.793 -0.997 -0.932 -0.3783 0.0168 0.9255 4 H(1) Bbb -0.0030 -1.580 -0.564 -0.527 0.8949 -0.2490 0.3703 Bcc 0.0082 4.374 1.561 1.459 0.2367 0.9684 0.0791 Baa -0.0484 -6.489 -2.315 -2.164 0.3334 0.9233 -0.1904 5 C(13) Bbb -0.0368 -4.943 -1.764 -1.649 0.4145 0.0378 0.9093 Bcc 0.0852 11.432 4.079 3.813 0.8468 -0.3821 -0.3701 Baa -0.0094 -4.991 -1.781 -1.665 0.6178 0.7860 -0.0236 6 H(1) Bbb -0.0011 -0.579 -0.207 -0.193 0.7851 -0.6148 0.0744 Bcc 0.0104 5.570 1.988 1.858 -0.0440 0.0645 0.9969 Baa -0.2573 -34.532 -12.322 -11.519 -0.3638 0.9246 0.1135 7 C(13) Bbb -0.2521 -33.826 -12.070 -11.283 0.7702 0.3671 -0.5216 Bcc 0.5094 68.358 24.392 22.802 0.5239 0.1023 0.8456 Baa -0.0874 -46.625 -16.637 -15.553 0.2862 0.9580 -0.0158 8 H(1) Bbb -0.0651 -34.718 -12.388 -11.581 -0.3075 0.1074 0.9455 Bcc 0.1525 81.344 29.025 27.133 0.9075 -0.2657 0.3253 Baa -0.0095 -1.272 -0.454 -0.424 -0.1938 0.9671 0.1649 9 C(13) Bbb -0.0073 -0.984 -0.351 -0.328 -0.0947 -0.1857 0.9780 Bcc 0.0168 2.256 0.805 0.752 0.9765 0.1739 0.1276 Baa -0.0066 -3.538 -1.262 -1.180 0.4553 0.5766 0.6784 10 H(1) Bbb -0.0050 -2.661 -0.949 -0.888 -0.2478 0.8139 -0.5255 Bcc 0.0116 6.199 2.212 2.068 0.8551 -0.0711 -0.5135 Baa -0.0062 -3.293 -1.175 -1.099 -0.4045 0.7447 0.5309 11 H(1) Bbb -0.0053 -2.813 -1.004 -0.938 0.5720 -0.2469 0.7822 Bcc 0.0114 6.107 2.179 2.037 0.7136 0.6201 -0.3260 Baa -0.0191 -2.556 -0.912 -0.853 -0.2855 0.7926 0.5388 12 C(13) Bbb -0.0174 -2.333 -0.833 -0.778 -0.4797 -0.6049 0.6356 Bcc 0.0364 4.890 1.745 1.631 0.8297 -0.0770 0.5529 Baa -0.0046 -2.448 -0.873 -0.816 -0.0046 0.8370 -0.5472 13 H(1) Bbb -0.0019 -1.014 -0.362 -0.338 0.7181 -0.3780 -0.5843 Bcc 0.0065 3.461 1.235 1.155 0.6959 0.3956 0.5993 Baa -0.0035 -1.875 -0.669 -0.625 -0.1921 0.8865 0.4209 14 H(1) Bbb -0.0016 -0.859 -0.307 -0.287 0.2104 -0.3817 0.9000 Bcc 0.0051 2.734 0.976 0.912 0.9585 0.2615 -0.1132 Baa -0.0051 -2.711 -0.967 -0.904 -0.2779 0.3230 0.9047 15 H(1) Bbb -0.0011 -0.565 -0.201 -0.188 0.2590 0.9321 -0.2533 Bcc 0.0061 3.275 1.169 1.093 0.9250 -0.1640 0.3427 Baa -0.1684 12.183 4.347 4.064 0.0165 -0.2354 0.9718 16 O(17) Bbb -0.1056 7.641 2.727 2.549 0.9398 0.3354 0.0653 Bcc 0.2740 -19.824 -7.074 -6.613 -0.3413 0.9122 0.2267 Baa -0.9711 70.270 25.074 23.439 0.4602 0.7725 -0.4374 17 O(17) Bbb -0.9570 69.250 24.710 23.099 0.3456 0.2979 0.8898 Bcc 1.9282 -139.520 -49.784 -46.539 0.8178 -0.5607 -0.1299 Baa -0.0118 -6.302 -2.249 -2.102 0.0851 0.5390 0.8380 18 H(1) Bbb 0.0037 1.958 0.699 0.653 0.9625 0.1729 -0.2089 Bcc 0.0081 4.344 1.550 1.449 -0.2575 0.8244 -0.5041 Baa -0.4255 30.786 10.985 10.269 -0.2890 0.9572 0.0142 19 O(17) Bbb -0.3963 28.679 10.233 9.566 0.9062 0.2783 -0.3183 Bcc 0.8218 -59.465 -21.219 -19.836 0.3086 0.0791 0.9479 Baa -0.1124 8.131 2.901 2.712 -0.5871 -0.4567 0.6684 20 O(17) Bbb -0.0663 4.800 1.713 1.601 0.7485 -0.6207 0.2334 Bcc 0.1787 -12.931 -4.614 -4.313 0.3083 0.6373 0.7063 --------------------------------------------------------------------------------- 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 ----1805.0292 -11.7800 -3.7886 -0.0007 0.0008 0.0013 Low frequencies --- 4.6751 74.0676 123.1266 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 13.9301374 36.5656501 12.5614652 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 -- -1805.0280 74.0417 123.1123 Red. masses -- 1.1177 6.2525 4.9004 Frc consts -- 2.1455 0.0202 0.0438 IR Inten -- 586.8667 6.2841 0.6477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.09 0.22 0.01 0.00 -0.14 2 1 0.00 0.00 0.00 -0.02 -0.18 0.32 0.02 0.07 -0.20 3 1 0.00 0.01 0.00 -0.03 -0.15 0.26 0.02 0.00 -0.13 4 1 0.01 0.00 0.00 0.07 0.06 0.26 -0.06 -0.06 -0.15 5 6 0.01 0.01 0.01 -0.09 -0.09 0.00 0.08 -0.01 -0.05 6 1 -0.02 0.01 0.01 -0.21 -0.23 -0.04 0.20 0.02 -0.05 7 6 -0.04 0.01 -0.05 -0.03 -0.01 -0.02 0.00 0.03 -0.14 8 1 0.93 -0.33 0.16 0.06 0.04 -0.08 -0.05 0.13 -0.07 9 6 0.01 0.00 0.01 -0.05 0.04 -0.04 0.06 0.00 0.02 10 1 -0.01 0.00 0.00 -0.09 0.11 -0.11 0.19 -0.02 0.08 11 1 0.00 0.00 0.00 -0.08 0.07 0.04 0.16 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 -0.06 -0.10 -0.15 -0.04 0.24 13 1 0.00 0.00 0.00 0.03 -0.14 -0.02 -0.29 -0.02 0.18 14 1 0.00 0.00 0.00 -0.03 -0.01 -0.11 -0.05 -0.09 0.44 15 1 0.00 0.00 0.00 0.02 -0.09 -0.20 -0.28 -0.04 0.27 16 8 0.00 0.00 -0.03 -0.07 0.01 -0.18 0.05 -0.05 0.09 17 8 -0.05 0.02 0.03 0.08 0.14 -0.17 -0.10 0.02 0.09 18 1 0.00 -0.03 -0.02 -0.02 -0.22 -0.21 0.03 -0.05 0.01 19 8 0.01 -0.01 0.01 0.00 -0.03 -0.09 -0.05 -0.02 -0.30 20 8 0.00 0.00 0.00 0.15 0.08 0.39 0.11 0.06 0.14 4 5 6 A A A Frequencies -- 130.4972 194.1387 225.8857 Red. masses -- 2.5205 1.1886 4.5828 Frc consts -- 0.0253 0.0264 0.1378 IR Inten -- 0.6443 0.1526 7.2609 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.04 0.07 -0.01 -0.03 0.03 0.00 -0.14 2 1 0.09 -0.09 0.04 0.07 -0.04 -0.03 -0.03 -0.01 0.04 3 1 0.10 -0.05 0.05 0.09 0.01 -0.02 -0.08 0.12 -0.37 4 1 0.10 -0.04 0.05 0.07 -0.02 -0.03 0.25 -0.14 -0.22 5 6 0.03 -0.06 0.01 0.01 0.00 -0.01 -0.07 0.02 0.01 6 1 0.02 -0.08 0.00 0.01 0.00 -0.01 -0.09 0.09 0.04 7 6 -0.01 -0.07 -0.01 -0.01 -0.03 -0.01 -0.06 -0.03 0.04 8 1 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.15 0.00 0.04 9 6 -0.01 -0.09 -0.03 -0.03 0.02 -0.01 -0.09 0.00 0.00 10 1 0.08 -0.26 0.14 0.01 0.06 -0.03 -0.10 -0.01 0.00 11 1 -0.07 -0.19 -0.27 -0.08 0.03 0.03 -0.07 0.00 0.01 12 6 -0.04 0.27 0.01 -0.05 0.03 0.01 -0.11 -0.06 0.02 13 1 -0.07 0.52 -0.19 -0.33 -0.39 0.26 0.00 0.13 -0.09 14 1 -0.04 0.17 -0.07 -0.17 0.56 0.18 -0.03 -0.32 -0.01 15 1 -0.02 0.39 0.32 0.33 -0.06 -0.36 -0.33 -0.02 0.18 16 8 0.02 0.02 0.00 0.00 0.04 0.00 -0.06 0.08 0.01 17 8 0.04 0.07 0.00 0.00 0.01 0.00 0.00 0.26 0.02 18 1 -0.05 -0.02 -0.04 0.01 -0.02 0.01 0.10 -0.34 -0.04 19 8 -0.05 -0.08 -0.03 0.01 -0.02 0.02 0.13 -0.01 0.09 20 8 -0.06 -0.03 0.01 0.00 -0.03 0.00 0.19 -0.24 -0.04 7 8 9 A A A Frequencies -- 240.6204 247.5706 290.9180 Red. masses -- 2.9147 1.1872 2.7174 Frc consts -- 0.0994 0.0429 0.1355 IR Inten -- 0.1712 0.6521 1.8133 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.01 0.13 0.07 -0.01 0.02 0.12 -0.04 -0.10 2 1 0.27 -0.17 -0.09 -0.09 -0.02 0.57 0.23 -0.18 -0.35 3 1 0.40 0.00 0.40 -0.27 0.05 -0.39 0.37 0.13 0.01 4 1 -0.04 0.21 0.22 0.64 -0.06 -0.08 -0.06 -0.11 -0.10 5 6 0.01 0.03 -0.05 -0.01 0.01 0.00 -0.08 0.00 0.05 6 1 -0.01 -0.06 -0.07 -0.02 0.01 0.00 -0.16 0.06 0.07 7 6 -0.03 0.01 -0.06 -0.01 0.01 0.00 -0.02 0.01 0.09 8 1 -0.07 -0.12 -0.03 0.00 -0.01 0.00 0.04 0.03 0.06 9 6 -0.05 0.03 -0.06 -0.01 0.02 0.00 -0.01 0.10 0.14 10 1 -0.01 0.02 -0.03 -0.01 0.04 -0.01 -0.05 0.20 0.05 11 1 -0.02 0.03 -0.05 0.00 0.03 0.02 -0.06 0.13 0.23 12 6 -0.15 -0.02 0.05 0.00 0.01 0.00 0.14 0.04 0.00 13 1 -0.12 0.12 -0.06 0.03 0.03 -0.01 0.35 0.08 0.03 14 1 -0.04 -0.25 0.11 0.00 -0.02 -0.02 0.09 -0.03 -0.19 15 1 -0.38 0.00 0.19 -0.02 0.01 0.00 0.15 0.04 -0.01 16 8 -0.02 0.11 -0.03 -0.01 0.01 0.01 -0.08 0.08 0.00 17 8 -0.07 -0.17 -0.04 -0.03 -0.07 0.00 -0.04 -0.08 -0.01 18 1 0.05 -0.02 0.03 -0.01 0.01 0.00 -0.08 -0.20 -0.25 19 8 0.07 0.05 0.06 -0.01 0.01 -0.02 -0.05 -0.05 -0.12 20 8 0.06 -0.01 -0.03 0.00 0.02 0.00 0.01 -0.05 0.02 10 11 12 A A A Frequencies -- 338.9627 358.5249 416.2314 Red. masses -- 2.8836 4.3760 2.1174 Frc consts -- 0.1952 0.3314 0.2161 IR Inten -- 1.7857 4.8907 22.7721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.15 0.09 -0.07 0.15 0.01 -0.02 -0.06 -0.03 2 1 -0.10 0.17 0.15 -0.13 0.38 0.04 -0.02 -0.01 -0.09 3 1 -0.14 0.06 0.10 -0.23 0.03 -0.04 -0.02 0.04 -0.11 4 1 -0.04 0.22 0.11 -0.12 0.08 -0.01 -0.04 -0.22 -0.08 5 6 -0.04 0.11 0.00 0.10 0.09 0.07 -0.04 -0.03 0.11 6 1 -0.06 0.10 0.00 0.07 0.16 0.09 -0.11 -0.02 0.12 7 6 -0.01 0.05 0.01 0.00 -0.03 0.09 0.03 0.02 0.09 8 1 0.00 0.05 0.01 0.23 -0.11 0.09 0.08 0.00 0.10 9 6 0.07 -0.19 0.00 -0.13 0.09 -0.02 -0.02 -0.07 -0.05 10 1 0.02 -0.44 0.18 -0.13 0.27 -0.16 -0.09 -0.23 0.05 11 1 0.19 -0.29 -0.27 -0.26 0.16 0.18 0.04 -0.12 -0.21 12 6 0.09 -0.01 0.00 -0.14 -0.01 -0.05 -0.07 -0.02 -0.02 13 1 -0.05 -0.09 0.03 -0.10 0.03 -0.06 -0.18 -0.05 -0.02 14 1 0.00 0.23 0.00 -0.09 -0.13 -0.02 -0.05 0.03 0.07 15 1 0.33 0.01 -0.03 -0.28 -0.02 -0.03 -0.06 -0.02 -0.02 16 8 -0.03 0.11 0.00 0.12 0.09 0.01 -0.04 0.04 0.03 17 8 -0.06 -0.05 -0.01 0.25 -0.11 -0.01 0.07 -0.04 0.03 18 1 -0.02 -0.26 -0.09 -0.06 -0.16 -0.03 -0.07 -0.12 -0.78 19 8 -0.03 0.01 -0.08 -0.08 -0.12 -0.11 0.07 0.02 -0.02 20 8 0.08 -0.13 0.00 -0.04 -0.12 0.04 0.03 0.15 -0.05 13 14 15 A A A Frequencies -- 441.0528 483.2826 585.3321 Red. masses -- 3.3828 1.5114 4.1943 Frc consts -- 0.3877 0.2080 0.8467 IR Inten -- 11.4770 39.7982 10.9693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.04 0.01 0.03 0.06 0.00 0.05 0.22 0.02 2 1 -0.21 0.25 0.09 0.04 0.00 0.04 0.08 -0.01 0.10 3 1 -0.34 -0.30 0.01 0.05 0.02 0.05 0.16 0.20 0.16 4 1 -0.20 0.00 0.03 0.06 0.16 0.03 0.13 0.48 0.09 5 6 0.07 -0.07 -0.09 0.03 0.03 -0.06 -0.08 0.12 -0.05 6 1 0.11 -0.13 -0.11 0.09 0.01 -0.07 -0.12 0.30 0.02 7 6 0.04 -0.16 -0.10 0.00 0.02 -0.03 0.04 -0.17 0.07 8 1 -0.18 -0.15 -0.03 -0.06 0.06 -0.06 -0.10 -0.12 0.05 9 6 0.05 0.04 0.02 0.01 0.03 -0.01 -0.10 -0.07 0.08 10 1 0.18 0.26 -0.12 0.04 0.08 -0.04 -0.05 0.04 0.00 11 1 -0.07 0.12 0.23 -0.01 0.05 0.05 -0.21 -0.04 0.17 12 6 0.07 0.01 0.03 0.01 0.01 0.00 -0.03 -0.01 0.00 13 1 0.12 0.06 0.00 0.01 0.01 0.00 0.05 0.04 -0.02 14 1 0.07 -0.05 -0.01 0.02 -0.01 0.01 -0.09 0.00 -0.13 15 1 0.04 0.02 0.06 -0.01 0.00 0.00 0.06 0.02 0.04 16 8 -0.01 0.24 0.03 0.06 -0.09 0.00 -0.02 -0.15 -0.01 17 8 -0.10 0.01 0.03 -0.04 0.02 0.01 -0.06 0.05 0.01 18 1 -0.02 -0.03 -0.38 -0.23 -0.43 -0.81 0.20 0.31 -0.11 19 8 0.09 -0.13 0.05 -0.04 0.02 0.06 0.14 -0.20 -0.06 20 8 -0.03 0.05 0.00 -0.04 -0.05 0.03 0.03 0.15 -0.05 16 17 18 A A A Frequencies -- 630.9823 697.0585 787.2739 Red. masses -- 3.3191 5.3137 1.2853 Frc consts -- 0.7786 1.5212 0.4694 IR Inten -- 4.4217 13.0358 1.2623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.01 0.03 -0.01 0.04 0.01 0.01 0.02 2 1 0.05 -0.15 -0.02 -0.01 0.41 -0.14 0.02 0.06 -0.06 3 1 0.13 0.23 -0.01 -0.13 -0.02 -0.13 0.03 0.12 -0.06 4 1 0.08 0.03 -0.01 -0.18 -0.38 -0.06 -0.02 -0.13 -0.03 5 6 -0.13 0.05 0.06 0.16 -0.02 0.17 -0.01 0.01 0.07 6 1 -0.21 0.11 0.09 -0.19 -0.05 0.20 -0.04 -0.05 0.05 7 6 0.13 -0.02 0.01 0.13 0.05 0.25 -0.02 -0.02 -0.04 8 1 0.04 0.02 0.10 0.00 0.27 0.05 -0.01 0.02 -0.01 9 6 0.22 0.10 -0.22 0.01 0.02 -0.03 0.02 -0.11 -0.02 10 1 0.23 0.16 -0.28 -0.14 -0.04 -0.03 -0.04 0.34 -0.39 11 1 0.15 0.14 -0.12 -0.06 0.00 -0.05 -0.01 0.12 0.51 12 6 0.02 0.01 -0.01 -0.05 0.00 -0.04 0.01 -0.03 0.00 13 1 -0.29 -0.04 -0.06 -0.18 -0.03 -0.05 -0.25 0.19 -0.25 14 1 0.24 -0.05 0.44 0.04 -0.02 0.15 -0.06 0.17 0.00 15 1 -0.26 -0.02 0.01 -0.17 -0.02 -0.04 0.25 0.14 0.34 16 8 -0.12 -0.01 0.02 0.17 -0.01 -0.13 0.00 -0.01 -0.01 17 8 0.01 0.01 0.03 -0.32 0.04 -0.17 0.00 -0.01 -0.01 18 1 -0.02 0.01 0.08 0.04 0.06 0.06 -0.01 -0.02 0.00 19 8 0.01 -0.10 0.01 0.01 -0.04 0.00 -0.03 0.04 0.00 20 8 -0.09 -0.07 0.04 -0.01 -0.03 0.00 0.03 0.01 -0.01 19 20 21 A A A Frequencies -- 836.3043 895.6596 952.2646 Red. masses -- 2.1729 3.8111 2.7626 Frc consts -- 0.8954 1.8013 1.4760 IR Inten -- 2.5267 8.9511 36.1392 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 0.06 0.12 0.09 -0.03 -0.01 -0.01 0.01 2 1 0.06 0.34 -0.19 0.00 0.59 0.03 0.01 -0.04 -0.03 3 1 0.00 0.40 -0.22 -0.17 -0.34 0.03 0.03 0.07 -0.02 4 1 -0.05 -0.40 -0.10 -0.11 0.18 0.04 0.02 -0.06 -0.02 5 6 0.03 -0.01 0.17 0.23 -0.09 -0.03 0.01 0.00 -0.01 6 1 0.01 -0.26 0.09 0.42 -0.08 -0.05 0.06 -0.09 -0.05 7 6 -0.09 -0.05 -0.18 0.01 0.04 0.09 0.09 0.11 -0.04 8 1 -0.17 -0.06 -0.07 0.15 0.00 0.06 0.03 0.17 -0.03 9 6 -0.02 0.04 -0.01 0.01 0.00 0.00 0.06 0.00 0.11 10 1 0.20 -0.07 0.15 -0.11 -0.01 -0.02 0.08 -0.03 0.15 11 1 0.03 -0.04 -0.19 0.01 0.01 0.03 0.43 0.05 0.14 12 6 0.03 0.02 0.04 0.01 -0.01 -0.01 -0.17 -0.05 -0.07 13 1 0.26 -0.06 0.17 -0.10 0.01 -0.05 0.03 0.14 -0.16 14 1 0.00 -0.08 -0.11 0.03 0.02 0.07 -0.42 0.13 -0.51 15 1 0.00 -0.06 -0.14 -0.01 0.01 0.04 0.24 0.05 0.03 16 8 -0.03 -0.03 -0.02 -0.32 -0.07 0.05 -0.04 0.01 -0.01 17 8 0.01 -0.01 -0.04 0.03 0.02 -0.07 0.00 0.00 0.02 18 1 0.01 0.02 -0.04 -0.01 -0.02 0.00 -0.01 0.06 0.00 19 8 0.04 -0.02 0.02 -0.03 0.01 0.01 0.17 -0.01 -0.04 20 8 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.15 -0.07 0.06 22 23 24 A A A Frequencies -- 983.6696 986.7820 1056.7326 Red. masses -- 3.1319 4.8730 1.6686 Frc consts -- 1.7855 2.7957 1.0978 IR Inten -- 37.8697 10.9040 9.8630 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.08 -0.05 -0.02 0.01 -0.09 -0.06 2 1 -0.01 0.15 0.00 -0.02 -0.45 0.08 -0.06 -0.05 0.17 3 1 -0.06 -0.13 0.00 0.12 0.08 0.08 -0.06 -0.43 0.17 4 1 -0.04 0.02 0.01 0.12 0.08 0.01 -0.05 0.21 0.06 5 6 0.02 -0.01 -0.02 -0.01 0.07 0.05 0.07 0.10 0.12 6 1 -0.09 -0.05 -0.03 0.51 0.18 0.05 -0.14 0.53 0.28 7 6 -0.10 0.08 0.02 -0.08 0.03 -0.02 -0.04 -0.03 -0.03 8 1 -0.15 -0.05 -0.02 0.17 -0.15 0.01 -0.08 0.05 0.03 9 6 -0.15 0.03 -0.10 -0.06 0.02 -0.06 0.01 -0.02 -0.07 10 1 -0.57 -0.11 -0.13 -0.19 -0.03 -0.07 0.26 0.09 -0.06 11 1 0.04 0.03 -0.14 0.05 0.03 -0.06 0.01 0.02 0.01 12 6 0.17 -0.04 0.10 0.07 -0.02 0.06 -0.02 0.00 0.06 13 1 -0.15 0.06 -0.06 0.00 0.04 0.00 0.26 0.02 0.13 14 1 0.22 0.12 0.34 0.05 0.06 0.09 -0.12 -0.03 -0.21 15 1 0.18 0.06 0.36 0.14 0.03 0.17 0.13 -0.02 -0.05 16 8 0.01 -0.01 -0.11 0.05 0.00 0.30 -0.03 -0.02 -0.05 17 8 0.01 -0.01 0.10 -0.02 0.02 -0.34 -0.01 0.00 0.01 18 1 0.00 0.08 -0.01 0.04 0.07 -0.06 0.00 0.00 -0.04 19 8 0.17 0.00 -0.06 0.10 -0.02 -0.02 0.01 0.02 -0.01 20 8 -0.13 -0.04 0.05 -0.07 -0.03 0.03 -0.01 -0.01 0.01 25 26 27 A A A Frequencies -- 1076.1405 1086.6386 1103.1246 Red. masses -- 1.8954 2.2439 2.1877 Frc consts -- 1.2933 1.5611 1.5685 IR Inten -- 10.0607 2.7397 16.5227 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.03 -0.04 0.05 0.01 -0.02 -0.04 -0.05 -0.02 2 1 -0.03 0.50 0.07 -0.01 0.20 0.03 -0.03 -0.21 0.06 3 1 -0.19 -0.42 0.03 -0.07 -0.15 0.00 0.06 -0.03 0.08 4 1 -0.20 0.20 0.06 -0.08 0.09 0.02 0.07 0.04 0.00 5 6 -0.15 -0.07 0.02 -0.06 -0.03 0.01 0.09 0.08 0.08 6 1 -0.34 0.05 0.08 -0.12 0.00 0.03 0.16 0.22 0.12 7 6 -0.09 -0.02 -0.01 0.03 -0.06 -0.02 -0.11 -0.01 -0.08 8 1 -0.02 -0.09 -0.01 0.10 0.10 -0.02 -0.14 0.08 -0.07 9 6 0.06 0.07 0.02 0.01 -0.13 0.07 0.05 0.03 0.17 10 1 -0.01 -0.08 0.11 0.15 0.11 -0.07 -0.15 -0.08 0.18 11 1 0.37 0.06 -0.08 -0.55 -0.13 0.19 0.18 -0.02 0.02 12 6 -0.01 -0.03 -0.04 0.02 0.08 -0.06 0.03 0.01 -0.16 13 1 -0.15 0.06 -0.16 -0.06 -0.17 0.11 -0.47 -0.07 -0.23 14 1 -0.04 0.09 0.00 0.22 -0.18 0.21 0.25 0.04 0.39 15 1 0.07 0.03 0.09 -0.38 -0.06 -0.25 -0.32 0.03 0.02 16 8 0.08 -0.01 0.06 0.01 0.00 0.04 -0.02 -0.01 -0.05 17 8 0.01 0.00 -0.04 0.00 0.00 -0.02 0.00 -0.01 0.01 18 1 0.01 0.01 0.02 -0.06 0.00 0.02 0.05 0.03 -0.06 19 8 -0.01 -0.01 0.01 0.11 0.15 -0.07 0.01 -0.05 0.02 20 8 0.01 0.01 -0.01 -0.09 -0.04 0.04 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1144.4085 1185.6424 1227.9756 Red. masses -- 2.4167 1.8542 2.1704 Frc consts -- 1.8648 1.5357 1.9282 IR Inten -- 7.5650 18.4667 32.2351 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.13 0.13 0.03 -0.01 -0.02 0.01 0.01 -0.04 2 1 0.05 0.32 -0.16 -0.02 0.09 0.04 -0.02 0.00 0.05 3 1 -0.24 -0.16 -0.19 -0.04 -0.12 0.01 -0.01 -0.11 0.04 4 1 -0.28 -0.67 -0.01 -0.06 0.09 0.02 -0.01 0.11 0.00 5 6 -0.04 0.24 -0.13 -0.05 0.01 0.03 -0.03 -0.01 0.02 6 1 0.00 0.17 -0.17 -0.11 0.03 0.05 0.21 -0.31 -0.10 7 6 0.00 0.04 0.00 0.13 0.07 -0.15 -0.14 0.17 0.04 8 1 -0.03 -0.14 0.01 0.27 0.80 -0.09 -0.01 0.15 -0.04 9 6 0.00 -0.02 0.01 -0.09 -0.01 0.02 0.04 -0.12 -0.04 10 1 0.02 0.03 -0.02 -0.28 -0.05 -0.02 -0.01 0.15 -0.27 11 1 -0.03 -0.01 0.04 -0.22 -0.05 -0.07 0.34 0.08 0.35 12 6 0.00 0.01 -0.01 0.02 -0.01 0.02 -0.02 0.12 0.01 13 1 -0.01 -0.03 0.02 -0.02 0.00 0.01 0.20 -0.14 0.27 14 1 0.03 -0.03 0.02 0.01 0.02 0.01 0.08 -0.21 -0.02 15 1 -0.06 -0.01 -0.03 0.00 0.00 0.05 -0.21 -0.04 -0.32 16 8 -0.02 -0.04 0.04 -0.01 0.01 0.02 0.03 0.00 -0.02 17 8 0.02 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.01 18 1 0.05 0.03 -0.05 0.06 0.02 0.00 0.11 0.09 -0.03 19 8 0.00 -0.05 0.00 -0.03 -0.08 0.06 0.02 -0.11 0.03 20 8 0.01 0.00 0.00 0.03 0.00 -0.01 0.01 0.01 -0.01 31 32 33 A A A Frequencies -- 1288.0985 1307.4335 1345.4734 Red. masses -- 1.4070 1.4472 1.4686 Frc consts -- 1.3754 1.4575 1.5664 IR Inten -- 6.6073 7.5439 16.9369 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.05 -0.01 0.00 0.03 -0.01 0.01 -0.02 2 1 -0.05 0.03 0.16 0.03 -0.02 -0.08 0.00 -0.07 0.01 3 1 -0.02 -0.18 0.04 -0.03 0.06 -0.05 0.02 -0.05 0.05 4 1 -0.11 0.13 0.02 0.01 -0.07 0.00 0.05 0.04 -0.02 5 6 -0.10 0.08 0.09 0.00 0.00 -0.05 0.06 -0.01 -0.01 6 1 0.68 -0.43 -0.15 0.12 0.01 -0.06 -0.50 -0.18 -0.01 7 6 0.04 0.01 0.01 -0.14 -0.07 0.09 -0.01 0.16 -0.01 8 1 -0.05 -0.13 0.06 0.27 0.71 -0.08 -0.11 -0.24 0.02 9 6 0.00 0.02 0.00 0.00 0.03 -0.04 -0.05 -0.02 0.01 10 1 0.21 0.01 0.09 0.51 0.08 0.10 0.62 0.13 0.13 11 1 -0.28 -0.05 -0.11 -0.03 0.00 -0.09 -0.33 -0.07 -0.06 12 6 0.00 -0.04 -0.01 0.00 -0.04 -0.02 0.03 -0.04 -0.02 13 1 -0.05 0.05 -0.10 -0.02 0.04 -0.08 -0.13 0.00 -0.11 14 1 -0.03 0.07 0.01 0.01 0.06 0.06 0.01 0.09 0.04 15 1 0.07 0.01 0.10 0.09 0.02 0.11 -0.03 0.01 0.13 16 8 0.01 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.03 17 8 -0.01 0.00 0.01 0.00 -0.02 0.01 0.01 0.01 -0.01 18 1 0.00 -0.01 0.01 0.07 0.07 -0.02 0.04 0.03 -0.01 19 8 -0.01 0.00 0.00 0.03 0.01 0.00 0.00 -0.06 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1376.1641 1383.5864 1417.7233 Red. masses -- 1.6424 1.3833 1.2849 Frc consts -- 1.8326 1.5602 1.5216 IR Inten -- 9.4213 1.7252 9.1651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.01 -0.03 0.05 0.03 0.10 0.01 2 1 -0.01 -0.08 0.08 0.01 0.25 -0.13 0.10 -0.35 0.06 3 1 -0.01 -0.10 0.07 0.03 0.23 -0.14 -0.20 -0.24 0.04 4 1 -0.04 -0.05 -0.03 0.03 0.10 0.08 -0.15 -0.31 -0.10 5 6 0.00 0.04 0.02 -0.06 -0.11 -0.01 -0.02 -0.05 0.00 6 1 -0.07 -0.22 -0.06 0.45 0.64 0.19 0.11 0.21 0.07 7 6 0.10 -0.07 0.00 0.03 0.08 -0.01 0.01 0.03 -0.01 8 1 0.06 0.00 0.07 -0.04 -0.13 -0.02 -0.03 -0.05 -0.01 9 6 -0.18 -0.02 -0.02 -0.06 -0.02 -0.01 0.00 0.00 0.01 10 1 0.34 -0.03 0.17 0.30 0.03 0.08 0.01 0.03 -0.01 11 1 0.73 0.16 0.22 0.06 0.02 0.08 -0.08 -0.03 -0.02 12 6 0.04 0.03 -0.04 0.03 0.00 0.00 -0.07 0.00 -0.07 13 1 -0.04 -0.14 0.09 -0.10 -0.03 -0.02 0.37 -0.11 0.16 14 1 0.13 -0.03 0.13 0.02 0.02 -0.01 0.16 -0.06 0.38 15 1 -0.11 0.05 0.08 -0.09 -0.01 0.01 0.31 0.16 0.26 16 8 -0.01 0.00 0.01 0.01 0.01 -0.03 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.06 -0.05 0.04 -0.04 -0.04 0.02 -0.02 -0.02 0.01 19 8 -0.01 0.04 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1424.3970 1484.7532 1500.9590 Red. masses -- 1.2498 1.0630 1.0456 Frc consts -- 1.4940 1.3807 1.3879 IR Inten -- 9.1138 10.2486 2.0094 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 0.00 0.02 0.00 -0.02 -0.01 0.00 -0.03 2 1 0.09 -0.39 0.09 -0.12 0.01 0.43 -0.18 0.21 0.41 3 1 -0.18 -0.29 0.11 0.20 0.20 0.01 0.37 0.11 0.29 4 1 -0.13 -0.38 -0.13 -0.34 -0.12 -0.01 -0.07 -0.29 -0.11 5 6 -0.01 -0.04 0.00 0.01 -0.01 -0.02 0.00 -0.01 -0.02 6 1 0.10 0.13 0.04 -0.04 0.05 0.01 0.02 0.07 0.00 7 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 8 1 0.01 0.02 -0.01 0.01 0.02 -0.04 0.01 0.01 -0.01 9 6 0.00 0.00 0.00 0.02 0.01 -0.05 -0.01 0.00 0.03 10 1 0.01 0.02 -0.02 0.00 -0.40 0.30 0.03 0.24 -0.15 11 1 0.00 -0.01 -0.02 -0.17 0.19 0.45 0.06 -0.12 -0.28 12 6 0.07 0.00 0.06 -0.01 -0.01 0.00 0.00 0.02 0.01 13 1 -0.33 0.09 -0.14 0.06 0.13 -0.09 -0.22 -0.12 0.04 14 1 -0.17 0.11 -0.36 0.02 0.05 0.09 0.07 -0.32 -0.10 15 1 -0.33 -0.15 -0.19 0.02 -0.05 -0.12 0.23 0.05 0.02 16 8 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.03 0.02 -0.02 -0.02 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1504.5968 1506.0818 1516.5475 Red. masses -- 1.0475 1.0483 1.0596 Frc consts -- 1.3971 1.4010 1.4359 IR Inten -- 6.7443 5.4261 7.8582 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.03 0.01 -0.01 -0.03 0.01 -0.01 2 1 -0.08 0.00 0.27 -0.03 0.21 -0.11 -0.05 0.22 -0.05 3 1 0.10 0.19 -0.08 0.15 -0.18 0.34 0.17 -0.13 0.31 4 1 -0.28 0.01 0.04 0.39 -0.21 -0.13 0.32 -0.19 -0.12 5 6 0.01 -0.01 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 6 1 -0.02 0.02 0.00 0.04 0.03 0.00 0.04 0.02 0.00 7 6 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 9 6 -0.01 -0.02 0.03 -0.02 -0.01 0.01 0.03 0.01 -0.03 10 1 -0.02 0.25 -0.21 0.03 0.02 0.00 -0.05 -0.17 0.09 11 1 0.14 -0.12 -0.24 0.05 0.00 0.02 -0.12 0.07 0.16 12 6 0.01 -0.03 -0.01 -0.02 -0.02 0.02 0.02 0.00 -0.03 13 1 0.36 0.08 0.03 0.23 0.40 -0.24 0.10 -0.32 0.26 14 1 -0.13 0.50 0.12 0.06 0.16 0.32 -0.14 0.23 -0.18 15 1 -0.39 -0.04 0.08 0.04 -0.15 -0.36 -0.30 0.12 0.42 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 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1572.0850 1768.4394 3060.2220 Red. masses -- 1.1303 1.0386 1.0361 Frc consts -- 1.6459 1.9137 5.7171 IR Inten -- 56.1241 12.3204 17.7345 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 -0.02 3 1 0.00 0.00 0.00 0.01 0.02 0.00 0.03 -0.02 -0.03 4 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 0.05 5 6 -0.01 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 6 1 0.01 0.02 0.01 0.02 0.02 -0.02 0.00 0.01 -0.02 7 6 0.02 0.00 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 8 1 0.01 -0.09 -0.05 -0.13 0.15 0.98 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.01 -0.03 -0.04 11 1 0.04 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.02 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.04 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.16 0.40 0.50 14 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.47 0.17 -0.22 15 1 0.02 0.00 0.00 0.00 0.00 0.00 0.06 -0.47 0.17 16 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.70 0.57 -0.40 0.05 0.03 -0.03 0.00 0.00 0.00 19 8 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3070.5709 3079.9099 3085.8488 Red. masses -- 1.0354 1.0622 1.0858 Frc consts -- 5.7515 5.9367 6.0921 IR Inten -- 11.1031 9.8892 5.6808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.54 0.11 0.16 -0.04 -0.01 -0.01 0.00 0.00 0.00 3 1 -0.37 0.29 0.35 0.04 -0.03 -0.03 0.01 0.00 0.00 4 1 -0.07 0.16 -0.52 0.00 -0.01 0.04 -0.02 0.04 -0.13 5 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.03 -0.08 6 1 -0.01 0.02 -0.06 0.00 -0.01 0.02 0.09 -0.31 0.93 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.00 0.00 10 1 -0.01 0.03 0.04 -0.21 0.50 0.60 0.00 -0.01 -0.01 11 1 0.01 -0.05 0.02 0.05 -0.51 0.20 0.00 0.02 -0.01 12 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 -0.01 0.03 0.04 0.01 -0.03 -0.03 0.00 0.00 0.01 14 1 0.06 0.02 -0.03 0.11 0.04 -0.05 0.02 0.01 -0.01 15 1 0.01 -0.05 0.02 0.00 -0.02 0.01 0.00 -0.02 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3120.0401 3134.0750 3147.6577 Red. masses -- 1.1004 1.1025 1.1030 Frc consts -- 6.3111 6.3803 6.4387 IR Inten -- 1.8548 32.5575 13.2723 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 -0.01 -0.02 2 1 0.01 0.00 0.00 0.07 0.02 0.02 -0.32 -0.07 -0.10 3 1 -0.02 0.02 0.02 0.05 -0.04 -0.05 -0.25 0.21 0.24 4 1 0.00 -0.01 0.02 0.00 -0.01 0.02 0.02 -0.02 0.05 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.08 0.00 -0.01 0.04 0.01 0.00 -0.02 0.00 10 1 -0.11 0.25 0.32 0.08 -0.19 -0.24 -0.03 0.07 0.10 11 1 -0.06 0.66 -0.28 0.02 -0.24 0.10 -0.02 0.22 -0.09 12 6 -0.02 0.04 0.02 -0.06 0.02 0.06 -0.02 -0.07 0.02 13 1 0.09 -0.22 -0.28 0.13 -0.36 -0.45 -0.04 0.08 0.12 14 1 0.12 0.06 -0.05 0.58 0.22 -0.26 0.36 0.12 -0.16 15 1 0.04 -0.33 0.13 -0.01 -0.04 0.03 -0.09 0.62 -0.23 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 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3149.9124 3157.1697 3561.1471 Red. masses -- 1.1022 1.1030 1.0694 Frc consts -- 6.4435 6.4777 7.9901 IR Inten -- 10.3461 7.6989 59.6375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.02 -0.03 0.00 -0.09 0.00 0.00 0.00 2 1 0.53 0.12 0.17 0.43 0.09 0.12 0.00 0.00 0.00 3 1 0.37 -0.31 -0.36 -0.22 0.17 0.18 0.00 0.00 0.00 4 1 -0.02 0.02 -0.05 0.10 -0.25 0.77 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.01 -0.04 0.11 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 9 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.07 0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.19 -0.08 0.00 -0.03 0.01 0.00 0.00 0.00 12 6 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 0.10 0.14 -0.01 0.02 0.02 0.00 0.00 0.00 14 1 0.16 0.05 -0.07 -0.02 -0.01 0.01 0.00 0.00 0.00 15 1 -0.05 0.38 -0.15 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.70 -0.69 0.15 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 922.375971241.250551755.23351 X 0.99927 0.03755 -0.00767 Y -0.03737 0.99903 0.02331 Z 0.00854 -0.02301 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09390 0.06978 0.04935 Rotational constants (GHZ): 1.95662 1.45397 1.02821 1 imaginary frequencies ignored. Zero-point vibrational energy 423261.0 (Joules/Mol) 101.16182 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.53 177.13 187.76 279.32 325.00 (Kelvin) 346.20 356.20 418.57 487.69 515.84 598.86 634.58 695.34 842.16 907.84 1002.91 1132.71 1203.25 1288.65 1370.09 1415.28 1419.76 1520.40 1548.32 1563.43 1587.15 1646.55 1705.87 1766.78 1853.28 1881.10 1935.83 1979.99 1990.67 2039.79 2049.39 2136.23 2159.54 2164.78 2166.91 2181.97 2261.88 2544.39 4402.97 4417.86 4431.30 4439.84 4489.04 4509.23 4528.77 4532.02 4542.46 5123.69 Zero-point correction= 0.161212 (Hartree/Particle) Thermal correction to Energy= 0.171246 Thermal correction to Enthalpy= 0.172190 Thermal correction to Gibbs Free Energy= 0.125789 Sum of electronic and zero-point Energies= -497.649360 Sum of electronic and thermal Energies= -497.639326 Sum of electronic and thermal Enthalpies= -497.638381 Sum of electronic and thermal Free Energies= -497.684783 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.458 36.923 97.660 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.087 Vibrational 105.681 30.961 26.581 Vibration 1 0.599 1.966 4.043 Vibration 2 0.610 1.930 3.051 Vibration 3 0.612 1.923 2.939 Vibration 4 0.635 1.848 2.188 Vibration 5 0.650 1.802 1.911 Vibration 6 0.658 1.778 1.798 Vibration 7 0.661 1.767 1.748 Vibration 8 0.687 1.691 1.469 Vibration 9 0.719 1.598 1.217 Vibration 10 0.733 1.558 1.128 Vibration 11 0.779 1.435 0.905 Vibration 12 0.801 1.381 0.823 Vibration 13 0.839 1.287 0.701 Vibration 14 0.942 1.063 0.476 Q Log10(Q) Ln(Q) Total Bot 0.138493D-57 -57.858572 -133.224285 Total V=0 0.196547D+17 16.293467 37.517094 Vib (Bot) 0.221171D-71 -71.655273 -164.992362 Vib (Bot) 1 0.278393D+01 0.444658 1.023862 Vib (Bot) 2 0.165872D+01 0.219772 0.506044 Vib (Bot) 3 0.156203D+01 0.193688 0.445983 Vib (Bot) 4 0.102935D+01 0.012562 0.028925 Vib (Bot) 5 0.873495D+00 -0.058739 -0.135252 Vib (Bot) 6 0.814666D+00 -0.089020 -0.204977 Vib (Bot) 7 0.789252D+00 -0.102785 -0.236670 Vib (Bot) 8 0.657015D+00 -0.182425 -0.420048 Vib (Bot) 9 0.548162D+00 -0.261091 -0.601184 Vib (Bot) 10 0.511737D+00 -0.290953 -0.669945 Vib (Bot) 11 0.423067D+00 -0.373591 -0.860224 Vib (Bot) 12 0.391622D+00 -0.407132 -0.937457 Vib (Bot) 13 0.345088D+00 -0.462070 -1.063955 Vib (Bot) 14 0.258943D+00 -0.586796 -1.351147 Vib (V=0) 0.313882D+03 2.496767 5.749017 Vib (V=0) 1 0.332847D+01 0.522245 1.202513 Vib (V=0) 2 0.223244D+01 0.348779 0.803094 Vib (V=0) 3 0.214010D+01 0.330434 0.760852 Vib (V=0) 4 0.164436D+01 0.215996 0.497350 Vib (V=0) 5 0.150648D+01 0.177962 0.409773 Vib (V=0) 6 0.145587D+01 0.163122 0.375601 Vib (V=0) 7 0.143430D+01 0.156640 0.360678 Vib (V=0) 8 0.132563D+01 0.122423 0.281890 Vib (V=0) 9 0.124194D+01 0.094102 0.216679 Vib (V=0) 10 0.121545D+01 0.084739 0.195118 Vib (V=0) 11 0.115497D+01 0.062571 0.144074 Vib (V=0) 12 0.113511D+01 0.055039 0.126732 Vib (V=0) 13 0.110752D+01 0.044353 0.102127 Vib (V=0) 14 0.106307D+01 0.026563 0.061164 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.507455D+06 5.705398 13.137163 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001009 0.000000777 -0.000000932 2 1 0.000001941 0.000000046 -0.000000829 3 1 0.000002186 0.000001188 0.000000110 4 1 0.000000999 0.000000133 0.000000245 5 6 0.000002122 -0.000000087 0.000001473 6 1 0.000001950 0.000001387 0.000000610 7 6 0.000000096 0.000000728 0.000001307 8 1 -0.000002604 0.000001251 -0.000000100 9 6 -0.000001263 0.000000531 0.000000684 10 1 -0.000002197 -0.000001770 -0.000000572 11 1 -0.000000452 -0.000000822 -0.000001744 12 6 0.000000092 -0.000001426 -0.000002154 13 1 0.000001378 -0.000001466 -0.000002131 14 1 -0.000000200 -0.000001852 -0.000002671 15 1 0.000000062 -0.000001113 -0.000001937 16 8 -0.000000272 0.000001415 -0.000002199 17 8 -0.000002640 0.000000618 0.000005423 18 1 -0.000000404 0.000001036 0.000002029 19 8 -0.000003389 -0.000002763 0.000002684 20 8 0.000001586 0.000002186 0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005423 RMS 0.000001664 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003432 RMS 0.000000700 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08025 0.00186 0.00202 0.00282 0.00427 Eigenvalues --- 0.00817 0.01699 0.02788 0.03217 0.03548 Eigenvalues --- 0.03838 0.03897 0.04478 0.04502 0.04524 Eigenvalues --- 0.04620 0.05461 0.06168 0.06790 0.07134 Eigenvalues --- 0.07167 0.09343 0.11221 0.12181 0.12428 Eigenvalues --- 0.13037 0.14029 0.15002 0.15126 0.15298 Eigenvalues --- 0.16154 0.18464 0.20363 0.22583 0.23896 Eigenvalues --- 0.25881 0.26714 0.27945 0.28532 0.31332 Eigenvalues --- 0.32175 0.33885 0.34008 0.34115 0.34318 Eigenvalues --- 0.34465 0.34657 0.34716 0.34825 0.34981 Eigenvalues --- 0.35166 0.38764 0.45499 0.62585 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D34 A13 1 -0.77095 0.53617 0.14941 0.11990 -0.10498 A19 A33 R6 D15 D26 1 0.09879 0.06923 -0.06335 -0.06331 -0.05779 Angle between quadratic step and forces= 75.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05746 0.00000 0.00000 0.00000 0.00000 2.05745 R2 2.05690 0.00000 0.00000 0.00000 0.00000 2.05690 R3 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R4 2.86010 0.00000 0.00000 0.00000 0.00000 2.86010 R5 2.06314 0.00000 0.00000 0.00000 0.00000 2.06314 R6 2.93425 0.00000 0.00000 0.00000 0.00000 2.93425 R7 2.70251 0.00000 0.00000 0.00000 0.00000 2.70250 R8 2.45367 0.00000 0.00000 -0.00002 -0.00002 2.45365 R9 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R10 2.57816 0.00000 0.00000 0.00000 0.00000 2.57816 R11 2.48502 0.00000 0.00000 0.00000 0.00000 2.48501 R12 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R13 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 R14 2.89084 0.00000 0.00000 0.00000 0.00000 2.89084 R15 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 R16 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R17 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 R18 2.64807 0.00000 0.00000 0.00001 0.00001 2.64808 R19 1.84528 0.00000 0.00000 0.00000 0.00000 1.84528 R20 2.68182 0.00000 0.00000 0.00001 0.00001 2.68183 A1 1.89100 0.00000 0.00000 0.00000 0.00000 1.89100 A2 1.90429 0.00000 0.00000 0.00000 0.00000 1.90429 A3 1.93894 0.00000 0.00000 0.00001 0.00001 1.93895 A4 1.89337 0.00000 0.00000 0.00000 0.00000 1.89337 A5 1.90031 0.00000 0.00000 0.00000 0.00000 1.90031 A6 1.93485 0.00000 0.00000 0.00000 0.00000 1.93485 A7 1.94746 0.00000 0.00000 0.00000 0.00000 1.94746 A8 1.99415 0.00000 0.00000 0.00001 0.00001 1.99416 A9 1.95284 0.00000 0.00000 0.00000 0.00000 1.95284 A10 1.93786 0.00000 0.00000 -0.00001 -0.00001 1.93785 A11 1.83959 0.00000 0.00000 0.00000 0.00000 1.83959 A12 1.77934 0.00000 0.00000 0.00000 0.00000 1.77934 A13 1.53501 0.00000 0.00000 0.00001 0.00001 1.53502 A14 2.10819 0.00000 0.00000 0.00001 0.00001 2.10820 A15 2.01575 0.00000 0.00000 0.00000 0.00000 2.01575 A16 1.97439 0.00000 0.00000 -0.00002 -0.00002 1.97437 A17 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A18 1.87949 0.00000 0.00000 0.00000 0.00000 1.87949 A19 2.32620 0.00000 0.00000 0.00000 0.00000 2.32621 A20 1.88174 0.00000 0.00000 0.00001 0.00001 1.88175 A21 1.88446 0.00000 0.00000 -0.00001 -0.00001 1.88445 A22 1.98551 0.00000 0.00000 0.00000 0.00000 1.98551 A23 1.86367 0.00000 0.00000 0.00000 0.00000 1.86367 A24 1.91480 0.00000 0.00000 0.00001 0.00001 1.91481 A25 1.92909 0.00000 0.00000 0.00000 0.00000 1.92908 A26 1.94817 0.00000 0.00000 0.00000 0.00000 1.94816 A27 1.92321 0.00000 0.00000 0.00000 0.00000 1.92321 A28 1.93432 0.00000 0.00000 0.00000 0.00000 1.93432 A29 1.88189 0.00000 0.00000 0.00000 0.00000 1.88189 A30 1.88389 0.00000 0.00000 0.00000 0.00000 1.88389 A31 1.89043 0.00000 0.00000 0.00000 0.00000 1.89043 A32 1.82918 0.00000 0.00000 0.00000 0.00000 1.82917 A33 1.60879 0.00000 0.00000 0.00000 0.00000 1.60879 A34 2.00808 0.00000 0.00000 0.00000 0.00000 2.00807 A35 1.83411 0.00000 0.00000 0.00000 0.00000 1.83411 D1 -1.05672 0.00000 0.00000 -0.00006 -0.00006 -1.05678 D2 1.15949 0.00000 0.00000 -0.00006 -0.00006 1.15944 D3 -3.11308 0.00000 0.00000 -0.00005 -0.00005 -3.11313 D4 1.02440 0.00000 0.00000 -0.00006 -0.00006 1.02434 D5 -3.04257 0.00000 0.00000 -0.00006 -0.00006 -3.04263 D6 -1.03196 0.00000 0.00000 -0.00005 -0.00005 -1.03201 D7 3.10595 0.00000 0.00000 -0.00006 -0.00006 3.10589 D8 -0.96102 0.00000 0.00000 -0.00006 -0.00006 -0.96107 D9 1.04959 0.00000 0.00000 -0.00005 -0.00005 1.04954 D10 1.53986 0.00000 0.00000 0.00002 0.00002 1.53988 D11 -0.48222 0.00000 0.00000 0.00004 0.00004 -0.48218 D12 -2.79529 0.00000 0.00000 0.00002 0.00002 -2.79527 D13 -2.52216 0.00000 0.00000 0.00002 0.00002 -2.52214 D14 1.73894 0.00000 0.00000 0.00004 0.00004 1.73898 D15 -0.57412 0.00000 0.00000 0.00002 0.00002 -0.57410 D16 -0.57000 0.00000 0.00000 0.00002 0.00002 -0.56998 D17 -2.59208 0.00000 0.00000 0.00003 0.00003 -2.59205 D18 1.37804 0.00000 0.00000 0.00002 0.00002 1.37806 D19 -1.32808 0.00000 0.00000 -0.00002 -0.00002 -1.32810 D20 2.83531 0.00000 0.00000 -0.00002 -0.00002 2.83529 D21 0.81027 0.00000 0.00000 -0.00001 -0.00001 0.81026 D22 0.23407 0.00000 0.00000 -0.00004 -0.00004 0.23403 D23 2.37731 0.00000 0.00000 -0.00003 -0.00003 2.37728 D24 -1.79910 0.00000 0.00000 -0.00004 -0.00004 -1.79914 D25 2.92820 0.00000 0.00000 0.00002 0.00002 2.92822 D26 0.92061 0.00000 0.00000 0.00002 0.00002 0.92062 D27 -1.22731 0.00000 0.00000 0.00003 0.00003 -1.22728 D28 1.14667 0.00000 0.00000 0.00001 0.00001 1.14668 D29 -0.86092 0.00000 0.00000 0.00001 0.00001 -0.86091 D30 -3.00884 0.00000 0.00000 0.00002 0.00002 -3.00881 D31 -0.98625 0.00000 0.00000 0.00003 0.00003 -0.98622 D32 -2.99384 0.00000 0.00000 0.00003 0.00003 -2.99382 D33 1.14143 0.00000 0.00000 0.00004 0.00004 1.14147 D34 -0.70886 0.00000 0.00000 0.00005 0.00005 -0.70881 D35 0.99690 0.00000 0.00000 0.00006 0.00006 0.99695 D36 -3.12366 0.00000 0.00000 0.00003 0.00003 -3.12363 D37 0.22737 0.00000 0.00000 0.00004 0.00004 0.22741 D38 1.03055 0.00000 0.00000 0.00007 0.00007 1.03062 D39 3.12103 0.00000 0.00000 0.00007 0.00007 3.12110 D40 -1.06994 0.00000 0.00000 0.00007 0.00007 -1.06987 D41 3.13982 0.00000 0.00000 0.00008 0.00008 3.13990 D42 -1.05289 0.00000 0.00000 0.00008 0.00008 -1.05281 D43 1.03932 0.00000 0.00000 0.00008 0.00008 1.03940 D44 -1.09276 0.00000 0.00000 0.00008 0.00008 -1.09268 D45 0.99772 0.00000 0.00000 0.00008 0.00008 0.99780 D46 3.08993 0.00000 0.00000 0.00008 0.00008 3.09001 D47 -0.60631 0.00000 0.00000 -0.00001 -0.00001 -0.60633 D48 -0.14173 0.00000 0.00000 -0.00009 -0.00009 -0.14182 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-3.108768D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5135 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0918 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5527 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4301 -DE/DX = 0.0 ! ! R8 R(7,8) 1.2984 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5067 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3643 -DE/DX = 0.0 ! ! R11 R(8,17) 1.315 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0892 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5298 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,14) 1.089 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0883 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4013 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9765 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4192 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3463 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1079 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0933 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4819 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.88 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.8587 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.581 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.2564 -DE/DX = 0.0 ! ! A9 A(1,5,16) 111.8895 -DE/DX = 0.0 ! ! A10 A(6,5,7) 111.0312 -DE/DX = 0.0 ! ! A11 A(6,5,16) 105.4009 -DE/DX = 0.0 ! ! A12 A(7,5,16) 101.9487 -DE/DX = 0.0 ! ! A13 A(5,7,8) 87.9498 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.7903 -DE/DX = 0.0 ! ! A15 A(5,7,19) 115.4938 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.124 -DE/DX = 0.0 ! ! A17 A(8,7,19) 110.3454 -DE/DX = 0.0 ! ! A18 A(9,7,19) 107.6869 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.2815 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.816 -DE/DX = 0.0 ! ! A21 A(7,9,11) 107.9716 -DE/DX = 0.0 ! ! A22 A(7,9,12) 113.7612 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.7801 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.71 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.5286 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.6217 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.1919 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.8285 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.8246 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.9389 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3134 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.8041 -DE/DX = 0.0 ! ! A33 A(8,17,16) 92.1769 -DE/DX = 0.0 ! ! A34 A(7,19,20) 115.0544 -DE/DX = 0.0 ! ! A35 A(18,20,19) 105.0867 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -60.5459 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 66.434 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) -178.3665 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 58.6937 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -174.3264 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -59.1269 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 177.9579 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -55.0622 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 60.1373 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 88.2274 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -27.6293 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -160.1581 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -144.5094 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 99.6339 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -32.8949 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -32.6585 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -148.5152 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 78.956 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -76.0934 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 162.4511 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 46.425 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) 13.4113 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) 136.2098 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) -103.0806 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 167.7737 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) 52.747 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) -70.3194 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 65.6994 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -49.3273 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) -172.3937 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) -56.5079 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) -171.5346 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) 65.399 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) -40.6145 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) 57.1179 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -178.9727 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) 13.0276 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 59.0463 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 178.822 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -61.303 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) 179.8982 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -60.3261 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 59.5489 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -62.6108 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 57.1649 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 177.0399 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) -34.7393 -DE/DX = 0.0 ! ! 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MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 2 days 16 hours 41 minutes 34.2 seconds. File lengths (MBytes): RWF= 1344 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 26 05:21:37 2017.