Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343991/Gau-35761.inp" -scrdir="/scratch/7343991/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 35766. 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=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-ss-16ooh-avtz-14-ts090.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 -0.37449 -1.47011 1.5736 1 0.12011 -2.29382 1.05024 1 0.32033 -1.04098 2.30347 1 -1.23269 -1.87602 2.1205 6 -0.84999 -0.39321 0.61056 1 -1.38659 0.40019 1.13993 6 0.20711 0.29986 -0.30805 1 -0.81682 0.50057 -1.17924 6 1.26692 -0.5255 -1.01683 1 1.54088 0.0007 -1.94054 1 0.78258 -1.46033 -1.32163 6 2.54964 -0.81536 -0.21135 1 2.33979 -1.36732 0.70979 1 3.234 -1.42029 -0.81697 1 3.06512 0.11117 0.0597 8 -1.72097 -1.00262 -0.34959 8 -1.96855 0.03234 -1.30276 1 -0.12924 3.10071 0.10301 8 0.80113 1.45802 0.1542 8 -0.19069 2.35867 0.73367 Add virtual bond connecting atoms C7 and H8 Dist= 2.57D+00. Add virtual bond connecting atoms O17 and H8 Dist= 2.36D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0953 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0956 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5209 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0944 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5626 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4324 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3593 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5188 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3813 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2494 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0978 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0961 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5421 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0942 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0959 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4286 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9758 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4597 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0838 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.2977 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.8094 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.0252 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.051 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4815 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.1207 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 118.3458 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 108.2571 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.129 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.5437 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 101.8873 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 86.1399 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.3566 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 117.7811 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.8655 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 114.4959 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 108.1637 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 134.6214 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 107.8382 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 106.5531 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 116.0278 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.5646 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 108.7834 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.6396 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 112.0244 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.5436 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.2247 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.8504 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.994 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.0633 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.1453 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 92.6244 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.9775 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 99.7789 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 177.1606 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -58.2886 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 56.8256 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -61.4448 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 63.1061 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 178.2202 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 57.1439 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -178.3053 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -63.1911 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 152.3516 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 43.881 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -91.9162 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -81.1579 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 170.3715 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 34.5743 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 33.8409 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -74.6297 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 149.5731 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -172.5152 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 66.1705 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -47.0395 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -15.4636 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) 105.2298 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) -134.3202 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 151.4118 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) 37.327 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) -86.3409 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 55.2803 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -58.8045 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 177.5277 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) -69.0685 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 176.8467 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) 53.1789 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) -44.7931 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) 54.2062 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) 174.4907 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -11.2765 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 59.9509 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 179.5858 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -61.0192 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.3024 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -58.6674 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 60.7276 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -61.5657 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 58.0693 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 177.4643 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 34.5926 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -114.9136 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 -0.374492 -1.470107 1.573602 2 1 0 0.120109 -2.293824 1.050244 3 1 0 0.320334 -1.040980 2.303468 4 1 0 -1.232694 -1.876015 2.120502 5 6 0 -0.849988 -0.393207 0.610564 6 1 0 -1.386585 0.400186 1.139925 7 6 0 0.207106 0.299856 -0.308054 8 1 0 -0.816822 0.500574 -1.179241 9 6 0 1.266916 -0.525495 -1.016830 10 1 0 1.540884 0.000701 -1.940535 11 1 0 0.782575 -1.460325 -1.321632 12 6 0 2.549644 -0.815356 -0.211352 13 1 0 2.339789 -1.367322 0.709790 14 1 0 3.233997 -1.420293 -0.816973 15 1 0 3.065118 0.111167 0.059703 16 8 0 -1.720969 -1.002621 -0.349585 17 8 0 -1.968545 0.032337 -1.302764 18 1 0 -0.129235 3.100709 0.103009 19 8 0 0.801130 1.458021 0.154199 20 8 0 -0.190689 2.358673 0.733671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094095 0.000000 3 H 1.095280 1.783334 0.000000 4 H 1.095615 1.774850 1.772754 0.000000 5 C 1.520938 2.178704 2.157588 2.150604 0.000000 6 H 2.170346 3.088019 2.518802 2.483205 1.094364 7 C 2.647953 2.929116 2.937807 3.564453 1.562576 8 H 3.414291 3.695552 3.974767 4.087717 2.000836 9 C 3.208871 2.952109 3.490863 4.232589 2.673424 10 H 4.263930 4.028425 4.537224 5.263727 3.518457 11 H 3.117897 2.599880 3.678433 4.010286 2.745430 12 C 3.487883 3.111291 3.368241 4.568219 3.522961 13 H 2.850273 2.429258 2.593165 3.874469 3.336678 14 H 4.328802 3.734415 4.286078 5.365424 4.446538 15 H 4.077160 3.929151 3.727702 5.164007 3.985711 16 O 2.393782 2.648829 3.347698 2.665063 1.432438 17 O 3.615498 3.912818 4.404076 3.987735 2.256786 18 H 4.807822 5.482738 4.711446 5.482306 3.603408 19 O 3.459874 3.917018 3.330995 4.372480 2.522202 20 O 3.924134 4.673601 3.779292 4.576206 2.832433 6 7 8 9 10 6 H 0.000000 7 C 2.155588 0.000000 8 H 2.390238 1.359295 0.000000 9 C 3.542534 1.518804 2.328338 0.000000 10 H 4.268360 2.129190 2.527493 1.097803 0.000000 11 H 3.771740 2.111100 2.534457 1.096083 1.758599 12 C 4.335596 2.596254 3.741868 1.542143 2.161856 13 H 4.146681 2.892028 4.125732 2.200215 3.087711 14 H 5.337918 3.518520 4.497789 2.170257 2.479566 15 H 4.589997 2.887747 4.093419 2.190386 2.517229 16 O 2.073239 2.327154 1.940465 3.098439 3.765297 17 O 2.537857 2.407171 1.249388 3.295625 3.567050 18 H 3.154195 2.850768 2.979537 4.043839 4.071292 19 O 2.622359 1.381263 2.304894 2.350022 2.656864 20 O 2.330425 2.341401 2.739308 3.675227 3.963553 11 12 13 14 15 11 H 0.000000 12 C 2.184317 0.000000 13 H 2.561297 1.094170 0.000000 14 H 2.503149 1.095931 1.770147 0.000000 15 H 3.096397 1.094362 1.770493 1.772696 0.000000 16 O 2.724353 4.276951 4.212486 4.994456 4.930991 17 O 3.130025 4.724806 4.956931 5.423336 5.215390 18 H 4.864569 4.755079 5.140775 5.709392 4.375286 19 O 3.270346 2.891223 3.264769 3.891877 2.636017 20 O 4.444801 4.298483 4.504101 5.330437 4.013203 16 17 18 19 20 16 O 0.000000 17 O 1.428629 0.000000 18 H 4.424452 3.843718 0.000000 19 O 3.559430 3.438956 1.888551 0.000000 20 O 3.848831 3.566466 0.975771 1.459680 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 -0.374491 -1.470107 1.573602 2 1 0 0.120110 -2.293824 1.050244 3 1 0 0.320334 -1.040980 2.303468 4 1 0 -1.232693 -1.876016 2.120502 5 6 0 -0.849988 -0.393207 0.610564 6 1 0 -1.386585 0.400185 1.139925 7 6 0 0.207106 0.299856 -0.308054 8 1 0 -0.816822 0.500574 -1.179241 9 6 0 1.266916 -0.525495 -1.016830 10 1 0 1.540884 0.000702 -1.940535 11 1 0 0.782576 -1.460325 -1.321632 12 6 0 2.549644 -0.815355 -0.211352 13 1 0 2.339790 -1.367321 0.709790 14 1 0 3.233998 -1.420292 -0.816973 15 1 0 3.065118 0.111168 0.059703 16 8 0 -1.720969 -1.002622 -0.349585 17 8 0 -1.968545 0.032336 -1.302764 18 1 0 -0.129236 3.100709 0.103009 19 8 0 0.801129 1.458021 0.154199 20 8 0 -0.190690 2.358673 0.733671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6288316 1.3716170 1.0831943 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.2764224096 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.2640546547 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.33D-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) = -497.809631985 A.U. after 20 cycles NFock= 20 Conv=0.41D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.82313948D+02 **** Warning!!: The largest beta MO coefficient is 0.87314911D+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= 1.97D-01 1.06D-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= 1.78D-02 1.93D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.26D-04 3.42D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.63D-05 4.41D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.77D-07 5.98D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 4.27D-09 8.33D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 5.23D-11 6.92D-07. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 6.11D-13 4.45D-08. 17 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.76D-14 7.74D-09. 12 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.45D-14 7.84D-09. 7 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 6.23D-15 3.74D-09. 7 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.97D-14 7.33D-09. 7 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.52D-14 5.48D-09. 7 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.91D-14 9.86D-09. 6 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 9.12D-15 4.27D-09. 6 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.23D-14 4.63D-09. 6 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-14 5.15D-09. 6 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 1.72D-14 6.71D-09. 6 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-14 5.45D-09. 6 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 5.09D-15 3.13D-09. 6 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D-14 7.91D-09. 6 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-14 4.27D-09. 4 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 5.17D-15 2.95D-09. 4 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-14 5.71D-09. 4 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D-14 6.03D-09. 1 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 1.63D-15 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 566 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 -- -19.36211 -19.33997 -19.31097 -19.29867 -10.37916 Alpha occ. eigenvalues -- -10.35929 -10.31033 -10.29454 -10.29158 -1.26215 Alpha occ. eigenvalues -- -1.22166 -1.06339 -0.97970 -0.89768 -0.85297 Alpha occ. eigenvalues -- -0.79982 -0.73747 -0.68163 -0.63499 -0.63210 Alpha occ. eigenvalues -- -0.60187 -0.57600 -0.55426 -0.53207 -0.52707 Alpha occ. eigenvalues -- -0.50972 -0.49362 -0.48821 -0.47847 -0.46270 Alpha occ. eigenvalues -- -0.45421 -0.44753 -0.42824 -0.41298 -0.40727 Alpha occ. eigenvalues -- -0.33535 -0.30559 Alpha virt. eigenvalues -- 0.02561 0.03046 0.03535 0.04401 0.04908 Alpha virt. eigenvalues -- 0.05287 0.05939 0.06198 0.06459 0.06919 Alpha virt. eigenvalues -- 0.07662 0.08765 0.09545 0.10643 0.11335 Alpha virt. eigenvalues -- 0.11400 0.11883 0.12222 0.12619 0.12963 Alpha virt. eigenvalues -- 0.13190 0.13657 0.13768 0.14481 0.14732 Alpha virt. eigenvalues -- 0.15268 0.16090 0.16204 0.16583 0.17635 Alpha virt. eigenvalues -- 0.18451 0.19045 0.19351 0.19547 0.20108 Alpha virt. eigenvalues -- 0.20633 0.21639 0.21919 0.22258 0.23124 Alpha virt. eigenvalues -- 0.23769 0.23969 0.24283 0.25166 0.25276 Alpha virt. eigenvalues -- 0.26148 0.26618 0.26999 0.27997 0.28423 Alpha virt. eigenvalues -- 0.28591 0.28728 0.29589 0.29969 0.30479 Alpha virt. eigenvalues -- 0.30954 0.31360 0.31678 0.32610 0.33068 Alpha virt. eigenvalues -- 0.33472 0.34044 0.34832 0.35023 0.35208 Alpha virt. eigenvalues -- 0.36229 0.36486 0.37389 0.37721 0.37998 Alpha virt. eigenvalues -- 0.38211 0.38830 0.39431 0.39768 0.40146 Alpha virt. eigenvalues -- 0.40427 0.40720 0.41316 0.41629 0.42171 Alpha virt. eigenvalues -- 0.42638 0.42905 0.43765 0.44501 0.45000 Alpha virt. eigenvalues -- 0.45352 0.46080 0.46695 0.47521 0.47806 Alpha virt. eigenvalues -- 0.47978 0.48476 0.49192 0.49836 0.49909 Alpha virt. eigenvalues -- 0.50832 0.51429 0.51974 0.52613 0.53123 Alpha virt. eigenvalues -- 0.53691 0.54079 0.54673 0.55166 0.56002 Alpha virt. eigenvalues -- 0.56575 0.57169 0.57324 0.57738 0.58543 Alpha virt. eigenvalues -- 0.59296 0.59744 0.60315 0.61241 0.61617 Alpha virt. eigenvalues -- 0.62327 0.63445 0.64252 0.64385 0.64685 Alpha virt. eigenvalues -- 0.65213 0.65686 0.67516 0.68377 0.69265 Alpha virt. eigenvalues -- 0.69419 0.70539 0.71334 0.72529 0.73667 Alpha virt. eigenvalues -- 0.74635 0.75047 0.75588 0.76389 0.77031 Alpha virt. eigenvalues -- 0.78165 0.78274 0.79128 0.79850 0.80470 Alpha virt. eigenvalues -- 0.80564 0.81244 0.81716 0.82550 0.83373 Alpha virt. eigenvalues -- 0.83584 0.84588 0.85013 0.85452 0.86035 Alpha virt. eigenvalues -- 0.87078 0.87317 0.88109 0.88520 0.88845 Alpha virt. eigenvalues -- 0.89890 0.90104 0.91239 0.91979 0.92035 Alpha virt. eigenvalues -- 0.93067 0.93405 0.93651 0.94608 0.95305 Alpha virt. eigenvalues -- 0.96014 0.96441 0.97125 0.97383 0.99518 Alpha virt. eigenvalues -- 1.00105 1.00342 1.01074 1.01806 1.02027 Alpha virt. eigenvalues -- 1.02457 1.03137 1.03606 1.04492 1.05175 Alpha virt. eigenvalues -- 1.05868 1.06489 1.06736 1.06999 1.08471 Alpha virt. eigenvalues -- 1.09142 1.09766 1.10106 1.10965 1.11801 Alpha virt. eigenvalues -- 1.12543 1.12783 1.14046 1.14822 1.14987 Alpha virt. eigenvalues -- 1.15665 1.16554 1.17808 1.18327 1.18772 Alpha virt. eigenvalues -- 1.20003 1.20479 1.21166 1.22304 1.22993 Alpha virt. eigenvalues -- 1.23177 1.24044 1.24778 1.25755 1.26590 Alpha virt. eigenvalues -- 1.26748 1.27932 1.28064 1.29172 1.30020 Alpha virt. eigenvalues -- 1.31445 1.31663 1.33644 1.34113 1.34584 Alpha virt. eigenvalues -- 1.35059 1.36203 1.36350 1.37218 1.38416 Alpha virt. eigenvalues -- 1.38800 1.40393 1.40809 1.42005 1.42862 Alpha virt. eigenvalues -- 1.43381 1.44741 1.45477 1.46137 1.46427 Alpha virt. eigenvalues -- 1.47593 1.48695 1.48915 1.49650 1.50576 Alpha virt. eigenvalues -- 1.52030 1.52592 1.53073 1.53871 1.53967 Alpha virt. eigenvalues -- 1.54242 1.55448 1.55835 1.56442 1.57933 Alpha virt. eigenvalues -- 1.58779 1.59518 1.60718 1.61106 1.61849 Alpha virt. eigenvalues -- 1.62392 1.62781 1.63585 1.64285 1.64517 Alpha virt. eigenvalues -- 1.65061 1.66240 1.67667 1.67945 1.68082 Alpha virt. eigenvalues -- 1.69478 1.70006 1.70761 1.71605 1.73028 Alpha virt. eigenvalues -- 1.73805 1.74325 1.75089 1.75322 1.75913 Alpha virt. eigenvalues -- 1.77557 1.78428 1.78728 1.79451 1.80764 Alpha virt. eigenvalues -- 1.81938 1.82665 1.83866 1.84117 1.85250 Alpha virt. eigenvalues -- 1.85464 1.87158 1.88155 1.88905 1.90727 Alpha virt. eigenvalues -- 1.91666 1.92402 1.93498 1.94297 1.95246 Alpha virt. eigenvalues -- 1.97320 1.97930 1.98856 1.99656 1.99913 Alpha virt. eigenvalues -- 2.01903 2.02294 2.03529 2.05498 2.05978 Alpha virt. eigenvalues -- 2.08016 2.08370 2.09808 2.10634 2.11146 Alpha virt. eigenvalues -- 2.11918 2.12852 2.14431 2.15305 2.16759 Alpha virt. eigenvalues -- 2.17327 2.18191 2.18505 2.19378 2.20359 Alpha virt. eigenvalues -- 2.21788 2.22760 2.22923 2.25230 2.25911 Alpha virt. eigenvalues -- 2.27417 2.28798 2.29039 2.29500 2.31794 Alpha virt. eigenvalues -- 2.32768 2.34140 2.35395 2.36210 2.37225 Alpha virt. eigenvalues -- 2.38297 2.40107 2.41658 2.42092 2.43217 Alpha virt. eigenvalues -- 2.44655 2.45935 2.46994 2.49601 2.50922 Alpha virt. eigenvalues -- 2.51206 2.53465 2.54680 2.57476 2.57761 Alpha virt. eigenvalues -- 2.59256 2.60093 2.62448 2.65320 2.66761 Alpha virt. eigenvalues -- 2.67431 2.70273 2.71825 2.73148 2.74420 Alpha virt. eigenvalues -- 2.76335 2.77216 2.77925 2.80411 2.81589 Alpha virt. eigenvalues -- 2.83641 2.86771 2.89541 2.90038 2.91563 Alpha virt. eigenvalues -- 2.93656 2.95710 2.98066 2.99171 3.00568 Alpha virt. eigenvalues -- 3.04858 3.07614 3.08701 3.09266 3.12245 Alpha virt. eigenvalues -- 3.13346 3.14539 3.14923 3.16962 3.19622 Alpha virt. eigenvalues -- 3.21385 3.24580 3.25296 3.28493 3.29396 Alpha virt. eigenvalues -- 3.29696 3.30691 3.32161 3.34175 3.35166 Alpha virt. eigenvalues -- 3.38671 3.38723 3.39239 3.40222 3.41885 Alpha virt. eigenvalues -- 3.43736 3.44469 3.45142 3.46373 3.48552 Alpha virt. eigenvalues -- 3.49262 3.50139 3.51257 3.53595 3.54710 Alpha virt. eigenvalues -- 3.56918 3.57694 3.59279 3.59869 3.60345 Alpha virt. eigenvalues -- 3.61780 3.62435 3.63529 3.66705 3.67121 Alpha virt. eigenvalues -- 3.67656 3.69545 3.70531 3.72476 3.72833 Alpha virt. eigenvalues -- 3.74712 3.76323 3.76641 3.76769 3.79160 Alpha virt. eigenvalues -- 3.79783 3.80923 3.82717 3.83973 3.84994 Alpha virt. eigenvalues -- 3.87439 3.88870 3.90577 3.91250 3.92296 Alpha virt. eigenvalues -- 3.93004 3.94239 3.97444 3.98104 3.99622 Alpha virt. eigenvalues -- 3.99734 4.00473 4.01838 4.02520 4.05679 Alpha virt. eigenvalues -- 4.06586 4.08530 4.08935 4.09871 4.11263 Alpha virt. eigenvalues -- 4.12960 4.14487 4.16043 4.17628 4.18673 Alpha virt. eigenvalues -- 4.19362 4.21151 4.22067 4.25381 4.26325 Alpha virt. eigenvalues -- 4.26680 4.26961 4.30868 4.31087 4.32832 Alpha virt. eigenvalues -- 4.33499 4.35563 4.37574 4.38684 4.40358 Alpha virt. eigenvalues -- 4.41051 4.42481 4.44616 4.45450 4.46603 Alpha virt. eigenvalues -- 4.49673 4.51412 4.52265 4.53696 4.55808 Alpha virt. eigenvalues -- 4.56291 4.57838 4.58106 4.60933 4.61383 Alpha virt. eigenvalues -- 4.63472 4.64170 4.65681 4.67419 4.68283 Alpha virt. eigenvalues -- 4.68541 4.72725 4.73201 4.75096 4.77472 Alpha virt. eigenvalues -- 4.79128 4.81569 4.82023 4.82971 4.85500 Alpha virt. eigenvalues -- 4.86731 4.89406 4.90716 4.93273 4.94947 Alpha virt. eigenvalues -- 4.97024 4.97306 4.98918 4.98986 5.01040 Alpha virt. eigenvalues -- 5.02238 5.04127 5.05170 5.06923 5.09477 Alpha virt. eigenvalues -- 5.11466 5.12279 5.13071 5.15824 5.17297 Alpha virt. eigenvalues -- 5.18095 5.21318 5.22097 5.24192 5.24728 Alpha virt. eigenvalues -- 5.25901 5.27609 5.29528 5.30756 5.31693 Alpha virt. eigenvalues -- 5.36556 5.38131 5.40858 5.42050 5.44417 Alpha virt. eigenvalues -- 5.45223 5.48121 5.49121 5.51964 5.57186 Alpha virt. eigenvalues -- 5.60088 5.61480 5.63428 5.67025 5.70681 Alpha virt. eigenvalues -- 5.72107 5.77784 5.82598 5.84915 5.89545 Alpha virt. eigenvalues -- 5.90695 5.91717 5.93174 5.95695 5.97177 Alpha virt. eigenvalues -- 6.00446 6.01377 6.04492 6.08864 6.12281 Alpha virt. eigenvalues -- 6.17626 6.19485 6.24090 6.29117 6.30121 Alpha virt. eigenvalues -- 6.35791 6.41326 6.44266 6.49112 6.50574 Alpha virt. eigenvalues -- 6.52025 6.53897 6.55355 6.58537 6.61261 Alpha virt. eigenvalues -- 6.63433 6.65737 6.66680 6.68930 6.69290 Alpha virt. eigenvalues -- 6.71827 6.73061 6.74701 6.79026 6.80542 Alpha virt. eigenvalues -- 6.86244 6.87938 6.89968 6.91423 6.92619 Alpha virt. eigenvalues -- 6.94704 6.97708 7.00482 7.03555 7.03839 Alpha virt. eigenvalues -- 7.05822 7.09290 7.11495 7.15547 7.17555 Alpha virt. eigenvalues -- 7.20109 7.27792 7.29878 7.33924 7.42368 Alpha virt. eigenvalues -- 7.45912 7.50769 7.58087 7.63168 7.67320 Alpha virt. eigenvalues -- 7.80299 7.88380 7.96220 8.13360 8.32831 Alpha virt. eigenvalues -- 8.39118 13.96388 14.75100 14.89912 15.56568 Alpha virt. eigenvalues -- 16.86662 17.17375 17.68734 18.43679 19.02055 Beta occ. eigenvalues -- -19.35875 -19.33990 -19.31012 -19.28831 -10.37228 Beta occ. eigenvalues -- -10.35903 -10.31060 -10.29433 -10.29105 -1.25676 Beta occ. eigenvalues -- -1.21090 -1.05820 -0.96203 -0.89166 -0.84786 Beta occ. eigenvalues -- -0.78989 -0.73478 -0.67666 -0.62713 -0.62044 Beta occ. eigenvalues -- -0.58695 -0.56986 -0.54820 -0.52820 -0.52132 Beta occ. eigenvalues -- -0.50379 -0.48873 -0.47971 -0.46733 -0.45775 Beta occ. eigenvalues -- -0.44922 -0.44425 -0.41394 -0.40022 -0.39172 Beta occ. eigenvalues -- -0.32079 Beta virt. eigenvalues -- -0.04869 0.02643 0.03184 0.03605 0.04454 Beta virt. eigenvalues -- 0.05041 0.05344 0.05991 0.06345 0.06540 Beta virt. eigenvalues -- 0.07056 0.07730 0.08838 0.09660 0.10864 Beta virt. eigenvalues -- 0.11417 0.11494 0.11956 0.12332 0.12678 Beta virt. eigenvalues -- 0.13202 0.13302 0.13728 0.14002 0.14551 Beta virt. eigenvalues -- 0.14823 0.15342 0.16175 0.16285 0.16660 Beta virt. eigenvalues -- 0.17743 0.18503 0.19118 0.19535 0.19796 Beta virt. eigenvalues -- 0.20421 0.20697 0.21803 0.22103 0.22522 Beta virt. eigenvalues -- 0.23405 0.23926 0.24193 0.24392 0.25380 Beta virt. eigenvalues -- 0.25677 0.26239 0.27029 0.27185 0.28129 Beta virt. eigenvalues -- 0.28612 0.28726 0.28856 0.29780 0.30172 Beta virt. eigenvalues -- 0.30654 0.31131 0.31520 0.31837 0.32798 Beta virt. eigenvalues -- 0.33204 0.33560 0.34320 0.35021 0.35163 Beta virt. eigenvalues -- 0.35299 0.36318 0.36564 0.37728 0.37886 Beta virt. eigenvalues -- 0.38324 0.38353 0.38902 0.39501 0.39986 Beta virt. eigenvalues -- 0.40458 0.40530 0.40820 0.41441 0.41758 Beta virt. eigenvalues -- 0.42286 0.42848 0.43018 0.43821 0.44620 Beta virt. eigenvalues -- 0.45102 0.45665 0.46166 0.46811 0.47619 Beta virt. eigenvalues -- 0.47872 0.48091 0.48713 0.49288 0.49933 Beta virt. eigenvalues -- 0.50026 0.50973 0.51554 0.52034 0.52742 Beta virt. eigenvalues -- 0.53200 0.53793 0.54168 0.54879 0.55224 Beta virt. eigenvalues -- 0.56153 0.56641 0.57327 0.57407 0.57955 Beta virt. eigenvalues -- 0.58627 0.59413 0.59823 0.60432 0.61321 Beta virt. eigenvalues -- 0.61684 0.62379 0.63588 0.64356 0.64503 Beta virt. eigenvalues -- 0.64811 0.65290 0.65789 0.67617 0.68460 Beta virt. eigenvalues -- 0.69368 0.69585 0.70706 0.71436 0.72588 Beta virt. eigenvalues -- 0.73737 0.74735 0.75205 0.75661 0.76464 Beta virt. eigenvalues -- 0.77135 0.78262 0.78471 0.79214 0.79931 Beta virt. eigenvalues -- 0.80611 0.80677 0.81371 0.81823 0.82632 Beta virt. eigenvalues -- 0.83468 0.83624 0.84675 0.85063 0.85537 Beta virt. eigenvalues -- 0.86120 0.87160 0.87366 0.88174 0.88569 Beta virt. eigenvalues -- 0.89052 0.90015 0.90190 0.91418 0.92091 Beta virt. eigenvalues -- 0.92117 0.93150 0.93517 0.93757 0.94703 Beta virt. eigenvalues -- 0.95452 0.96059 0.96519 0.97186 0.97585 Beta virt. eigenvalues -- 0.99648 1.00163 1.00491 1.01151 1.01928 Beta virt. eigenvalues -- 1.02111 1.02526 1.03256 1.03743 1.04639 Beta virt. eigenvalues -- 1.05298 1.05929 1.06621 1.06857 1.07103 Beta virt. eigenvalues -- 1.08565 1.09256 1.09867 1.10232 1.11060 Beta virt. eigenvalues -- 1.11890 1.12704 1.12903 1.14147 1.14901 Beta virt. eigenvalues -- 1.15063 1.15723 1.16661 1.17927 1.18477 Beta virt. eigenvalues -- 1.18817 1.20094 1.20557 1.21228 1.22430 Beta virt. eigenvalues -- 1.23052 1.23230 1.24127 1.24867 1.25802 Beta virt. eigenvalues -- 1.26675 1.26820 1.27991 1.28185 1.29222 Beta virt. eigenvalues -- 1.30140 1.31512 1.31756 1.33720 1.34247 Beta virt. eigenvalues -- 1.34619 1.35202 1.36323 1.36432 1.37327 Beta virt. eigenvalues -- 1.38508 1.38981 1.40535 1.40858 1.42110 Beta virt. eigenvalues -- 1.42965 1.43480 1.44795 1.45686 1.46225 Beta virt. eigenvalues -- 1.46524 1.47827 1.48776 1.48996 1.49832 Beta virt. eigenvalues -- 1.50752 1.52208 1.52655 1.53169 1.53968 Beta virt. eigenvalues -- 1.54023 1.54333 1.55583 1.55994 1.56565 Beta virt. eigenvalues -- 1.58057 1.58876 1.59797 1.60879 1.61230 Beta virt. eigenvalues -- 1.62076 1.62529 1.62939 1.63755 1.64333 Beta virt. eigenvalues -- 1.64689 1.65159 1.66311 1.67775 1.68074 Beta virt. eigenvalues -- 1.68220 1.69642 1.70144 1.70945 1.71734 Beta virt. eigenvalues -- 1.73348 1.74016 1.74434 1.75179 1.75510 Beta virt. eigenvalues -- 1.76140 1.77741 1.78676 1.78969 1.79604 Beta virt. eigenvalues -- 1.80940 1.82179 1.82841 1.84004 1.84281 Beta virt. eigenvalues -- 1.85359 1.85586 1.87322 1.88237 1.89041 Beta virt. eigenvalues -- 1.91065 1.91845 1.92766 1.93617 1.94588 Beta virt. eigenvalues -- 1.95334 1.97454 1.98016 1.99076 1.99864 Beta virt. eigenvalues -- 2.00027 2.01995 2.02472 2.03772 2.05655 Beta virt. eigenvalues -- 2.06159 2.08148 2.08527 2.09994 2.10764 Beta virt. eigenvalues -- 2.11302 2.11994 2.12986 2.14624 2.15484 Beta virt. eigenvalues -- 2.16896 2.17621 2.18334 2.18712 2.19475 Beta virt. eigenvalues -- 2.20565 2.22088 2.22983 2.23332 2.25554 Beta virt. eigenvalues -- 2.26203 2.27547 2.28936 2.29289 2.29621 Beta virt. eigenvalues -- 2.32069 2.33081 2.34491 2.35676 2.36418 Beta virt. eigenvalues -- 2.37525 2.38495 2.40295 2.41935 2.42309 Beta virt. eigenvalues -- 2.43570 2.44785 2.46215 2.47419 2.50004 Beta virt. eigenvalues -- 2.51165 2.51440 2.53704 2.54962 2.57719 Beta virt. eigenvalues -- 2.58121 2.59467 2.60462 2.62682 2.65511 Beta virt. eigenvalues -- 2.67019 2.67749 2.70621 2.72087 2.73333 Beta virt. eigenvalues -- 2.74724 2.76552 2.77459 2.78327 2.80719 Beta virt. eigenvalues -- 2.81807 2.83910 2.87030 2.89791 2.90346 Beta virt. eigenvalues -- 2.91967 2.93853 2.96548 2.98359 2.99588 Beta virt. eigenvalues -- 3.00887 3.05210 3.07866 3.09075 3.09495 Beta virt. eigenvalues -- 3.12478 3.13636 3.14832 3.15236 3.17262 Beta virt. eigenvalues -- 3.19964 3.21629 3.24776 3.25538 3.28819 Beta virt. eigenvalues -- 3.29678 3.30009 3.31008 3.32385 3.34416 Beta virt. eigenvalues -- 3.35561 3.38850 3.39034 3.39632 3.40487 Beta virt. eigenvalues -- 3.42111 3.43937 3.45129 3.45427 3.46637 Beta virt. eigenvalues -- 3.48799 3.49470 3.50484 3.51552 3.53867 Beta virt. eigenvalues -- 3.54914 3.57241 3.57971 3.59517 3.60191 Beta virt. eigenvalues -- 3.60578 3.62018 3.62657 3.63768 3.66956 Beta virt. eigenvalues -- 3.67413 3.67896 3.69747 3.70695 3.72642 Beta virt. eigenvalues -- 3.73072 3.74935 3.76483 3.76804 3.77092 Beta virt. eigenvalues -- 3.79313 3.80047 3.81166 3.83201 3.84482 Beta virt. eigenvalues -- 3.85237 3.87617 3.89326 3.90778 3.91864 Beta virt. eigenvalues -- 3.92769 3.93565 3.94398 3.97721 3.98375 Beta virt. eigenvalues -- 3.99974 4.00130 4.00730 4.01983 4.02760 Beta virt. eigenvalues -- 4.05885 4.07169 4.08726 4.09307 4.10014 Beta virt. eigenvalues -- 4.11399 4.13277 4.14719 4.16401 4.17871 Beta virt. eigenvalues -- 4.18997 4.19601 4.21466 4.22262 4.25596 Beta virt. eigenvalues -- 4.26579 4.27137 4.27513 4.31123 4.31560 Beta virt. eigenvalues -- 4.33414 4.33845 4.35880 4.38033 4.39128 Beta virt. eigenvalues -- 4.40713 4.41208 4.42680 4.44900 4.45713 Beta virt. eigenvalues -- 4.46788 4.50090 4.51637 4.52508 4.53848 Beta virt. eigenvalues -- 4.55957 4.56585 4.58056 4.58657 4.61132 Beta virt. eigenvalues -- 4.61568 4.63682 4.64335 4.65906 4.67555 Beta virt. eigenvalues -- 4.68485 4.68682 4.72855 4.73414 4.75316 Beta virt. eigenvalues -- 4.77893 4.79244 4.81686 4.82412 4.83212 Beta virt. eigenvalues -- 4.85597 4.86895 4.89582 4.90971 4.93356 Beta virt. eigenvalues -- 4.95113 4.97166 4.97445 4.98970 4.99126 Beta virt. eigenvalues -- 5.01267 5.02388 5.04342 5.05459 5.07038 Beta virt. eigenvalues -- 5.09741 5.11655 5.12453 5.13301 5.15950 Beta virt. eigenvalues -- 5.17470 5.18311 5.21464 5.22197 5.24434 Beta virt. eigenvalues -- 5.24834 5.25999 5.27807 5.29811 5.30846 Beta virt. eigenvalues -- 5.31958 5.36726 5.38244 5.40980 5.42168 Beta virt. eigenvalues -- 5.44633 5.45386 5.48302 5.49316 5.52108 Beta virt. eigenvalues -- 5.57474 5.60284 5.61673 5.63834 5.67292 Beta virt. eigenvalues -- 5.70956 5.72295 5.78038 5.82991 5.85439 Beta virt. eigenvalues -- 5.89671 5.90816 5.91966 5.93285 5.95844 Beta virt. eigenvalues -- 5.97282 6.00665 6.01522 6.04695 6.09120 Beta virt. eigenvalues -- 6.12905 6.18590 6.19951 6.24524 6.29507 Beta virt. eigenvalues -- 6.30554 6.36011 6.41640 6.44498 6.49477 Beta virt. eigenvalues -- 6.50796 6.52319 6.54240 6.55509 6.59271 Beta virt. eigenvalues -- 6.62049 6.63788 6.66996 6.67572 6.69434 Beta virt. eigenvalues -- 6.69535 6.72405 6.73913 6.75245 6.79825 Beta virt. eigenvalues -- 6.80897 6.86467 6.88484 6.90761 6.91708 Beta virt. eigenvalues -- 6.93136 6.95407 6.98173 7.01530 7.04466 Beta virt. eigenvalues -- 7.04977 7.06732 7.09834 7.13013 7.16692 Beta virt. eigenvalues -- 7.18358 7.20885 7.28416 7.31043 7.35208 Beta virt. eigenvalues -- 7.43177 7.46725 7.51988 7.58756 7.64404 Beta virt. eigenvalues -- 7.68182 7.80686 7.89434 7.97851 8.13503 Beta virt. eigenvalues -- 8.33044 8.39582 13.97696 14.75383 14.90057 Beta virt. eigenvalues -- 15.56857 16.86936 17.17627 17.69024 18.43935 Beta virt. eigenvalues -- 19.02254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.073301 0.289704 0.308127 0.529897 -0.205658 -0.121555 2 H 0.289704 0.548978 0.019146 -0.098469 0.001089 0.025202 3 H 0.308127 0.019146 0.383623 -0.048692 0.041040 0.018736 4 H 0.529897 -0.098469 -0.048692 0.590862 -0.086074 -0.068567 5 C -0.205658 0.001089 0.041040 -0.086074 5.704986 0.369820 6 H -0.121555 0.025202 0.018736 -0.068567 0.369820 0.601982 7 C 0.028431 -0.127813 -0.043394 0.048463 -0.162918 -0.142368 8 H 0.013024 -0.007351 -0.006337 0.007598 -0.017912 -0.044299 9 C -0.030196 0.013839 0.003409 -0.013263 -0.065253 0.053575 10 H 0.009544 0.006669 0.001109 0.000066 -0.004403 0.000703 11 H 0.008523 0.003537 0.004472 -0.006100 -0.025098 0.009741 12 C -0.027326 -0.012906 -0.008241 0.005178 -0.007535 -0.009110 13 H 0.015933 -0.016123 -0.005396 0.006252 -0.009318 -0.004912 14 H -0.005660 -0.002892 0.000093 -0.000089 0.009391 0.000396 15 H -0.004634 -0.002894 -0.002541 0.001093 0.005113 -0.001683 16 O 0.066719 0.031718 0.001364 -0.002222 -0.137618 -0.069540 17 O -0.009167 -0.001369 -0.000647 0.000459 0.020153 0.008854 18 H -0.001789 -0.000149 0.000097 -0.000201 0.006379 -0.000496 19 O 0.022343 0.015302 0.024899 -0.009420 0.014027 0.020479 20 O 0.004607 -0.001143 0.001660 0.002583 0.019012 -0.031681 7 8 9 10 11 12 1 C 0.028431 0.013024 -0.030196 0.009544 0.008523 -0.027326 2 H -0.127813 -0.007351 0.013839 0.006669 0.003537 -0.012906 3 H -0.043394 -0.006337 0.003409 0.001109 0.004472 -0.008241 4 H 0.048463 0.007598 -0.013263 0.000066 -0.006100 0.005178 5 C -0.162918 -0.017912 -0.065253 -0.004403 -0.025098 -0.007535 6 H -0.142368 -0.044299 0.053575 0.000703 0.009741 -0.009110 7 C 6.836981 0.218258 -0.343187 -0.122081 -0.084149 0.084086 8 H 0.218258 0.498537 -0.094631 -0.040570 -0.030719 0.026845 9 C -0.343187 -0.094631 5.862441 0.390565 0.464786 -0.039967 10 H -0.122081 -0.040570 0.390565 0.637185 -0.048602 -0.115132 11 H -0.084149 -0.030719 0.464786 -0.048602 0.487451 -0.040781 12 C 0.084086 0.026845 -0.039967 -0.115132 -0.040781 5.938637 13 H 0.021258 0.003847 -0.004798 0.003839 -0.014018 0.346518 14 H -0.012547 0.000456 -0.019163 -0.014252 -0.002979 0.433691 15 H -0.000439 0.003499 0.009654 -0.016427 -0.000091 0.427670 16 O 0.048433 -0.001989 0.006211 0.019701 -0.018834 0.004812 17 O -0.267516 0.065082 0.058252 0.003383 0.032332 -0.005429 18 H 0.013216 0.007831 -0.005626 -0.001123 0.000319 -0.000046 19 O -0.420635 -0.026802 0.115558 0.006065 0.014238 -0.003058 20 O -0.176547 0.018675 0.003710 -0.002748 0.005463 -0.015859 13 14 15 16 17 18 1 C 0.015933 -0.005660 -0.004634 0.066719 -0.009167 -0.001789 2 H -0.016123 -0.002892 -0.002894 0.031718 -0.001369 -0.000149 3 H -0.005396 0.000093 -0.002541 0.001364 -0.000647 0.000097 4 H 0.006252 -0.000089 0.001093 -0.002222 0.000459 -0.000201 5 C -0.009318 0.009391 0.005113 -0.137618 0.020153 0.006379 6 H -0.004912 0.000396 -0.001683 -0.069540 0.008854 -0.000496 7 C 0.021258 -0.012547 -0.000439 0.048433 -0.267516 0.013216 8 H 0.003847 0.000456 0.003499 -0.001989 0.065082 0.007831 9 C -0.004798 -0.019163 0.009654 0.006211 0.058252 -0.005626 10 H 0.003839 -0.014252 -0.016427 0.019701 0.003383 -0.001123 11 H -0.014018 -0.002979 -0.000091 -0.018834 0.032332 0.000319 12 C 0.346518 0.433691 0.427670 0.004812 -0.005429 -0.000046 13 H 0.365348 -0.012528 0.005171 0.001576 -0.000459 -0.000254 14 H -0.012528 0.375740 0.006775 -0.001100 -0.000244 0.000143 15 H 0.005171 0.006775 0.361817 -0.000881 -0.000307 -0.000047 16 O 0.001576 -0.001100 -0.000881 8.709703 -0.175117 0.000072 17 O -0.000459 -0.000244 -0.000307 -0.175117 8.792752 -0.002809 18 H -0.000254 0.000143 -0.000047 0.000072 -0.002809 0.602326 19 O 0.000334 -0.004135 0.004076 0.004350 0.021727 0.037094 20 O -0.003115 -0.000371 -0.004108 0.004088 -0.000269 0.171310 19 20 1 C 0.022343 0.004607 2 H 0.015302 -0.001143 3 H 0.024899 0.001660 4 H -0.009420 0.002583 5 C 0.014027 0.019012 6 H 0.020479 -0.031681 7 C -0.420635 -0.176547 8 H -0.026802 0.018675 9 C 0.115558 0.003710 10 H 0.006065 -0.002748 11 H 0.014238 0.005463 12 C -0.003058 -0.015859 13 H 0.000334 -0.003115 14 H -0.004135 -0.000371 15 H 0.004076 -0.004108 16 O 0.004350 0.004088 17 O 0.021727 -0.000269 18 H 0.037094 0.171310 19 O 8.876174 -0.194241 20 O -0.194241 8.488407 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.008167 -0.006658 -0.008752 0.010898 0.008352 -0.001131 2 H -0.006658 -0.004702 -0.001159 0.003086 0.010616 0.000312 3 H -0.008752 -0.001159 0.012505 -0.003731 0.003406 -0.004844 4 H 0.010898 0.003086 -0.003731 0.002383 -0.007619 0.002681 5 C 0.008352 0.010616 0.003406 -0.007619 -0.000908 -0.003914 6 H -0.001131 0.000312 -0.004844 0.002681 -0.003914 0.013708 7 C 0.001527 -0.000566 0.010296 -0.005548 -0.046204 -0.031200 8 H -0.002206 -0.000791 -0.000523 -0.000051 0.012610 -0.002402 9 C 0.000025 -0.000600 -0.005848 0.002002 0.030541 0.007316 10 H 0.000425 0.000120 -0.000296 0.000092 -0.001063 0.000197 11 H -0.000323 0.000398 -0.001555 0.000448 0.004512 0.001434 12 C -0.000212 -0.000035 0.001142 -0.000234 0.002115 -0.000778 13 H 0.000426 0.000524 0.000423 -0.000185 -0.001151 0.000051 14 H 0.000011 -0.000060 0.000296 -0.000002 -0.000216 -0.000057 15 H 0.000111 -0.000008 -0.000186 -0.000009 0.000390 0.000017 16 O 0.000638 -0.000274 -0.000263 0.001754 -0.000652 -0.001101 17 O 0.002024 0.001529 -0.001057 -0.000413 0.008084 0.014705 18 H -0.000048 -0.000050 0.000114 -0.000010 -0.000441 -0.000753 19 O -0.001719 -0.000337 -0.000172 0.000307 0.005803 0.000630 20 O 0.000115 0.000066 -0.001591 0.000306 0.002989 0.004236 7 8 9 10 11 12 1 C 0.001527 -0.002206 0.000025 0.000425 -0.000323 -0.000212 2 H -0.000566 -0.000791 -0.000600 0.000120 0.000398 -0.000035 3 H 0.010296 -0.000523 -0.005848 -0.000296 -0.001555 0.001142 4 H -0.005548 -0.000051 0.002002 0.000092 0.000448 -0.000234 5 C -0.046204 0.012610 0.030541 -0.001063 0.004512 0.002115 6 H -0.031200 -0.002402 0.007316 0.000197 0.001434 -0.000778 7 C 1.185700 0.018588 -0.220364 -0.020175 -0.045836 0.013922 8 H 0.018588 -0.086334 0.004872 0.004222 0.002594 -0.003142 9 C -0.220364 0.004872 0.042159 0.012438 0.016559 -0.009847 10 H -0.020175 0.004222 0.012438 0.010441 0.003702 -0.001247 11 H -0.045836 0.002594 0.016559 0.003702 0.006864 -0.003177 12 C 0.013922 -0.003142 -0.009847 -0.001247 -0.003177 0.037395 13 H 0.001374 -0.000395 -0.000246 -0.000308 -0.000248 -0.001394 14 H 0.004162 -0.000402 -0.003019 -0.001455 -0.001274 0.001390 15 H -0.002875 -0.000017 0.001913 -0.000175 0.000816 0.000017 16 O 0.016782 0.000689 -0.007792 -0.000495 -0.003736 0.000888 17 O -0.167264 -0.045098 0.036150 0.002543 0.008041 -0.002680 18 H 0.008313 -0.000292 -0.001887 -0.000098 -0.000041 0.000105 19 O -0.119774 -0.002182 0.029183 0.003797 0.003111 -0.000206 20 O -0.034828 0.002172 0.010002 0.000262 0.000610 -0.000677 13 14 15 16 17 18 1 C 0.000426 0.000011 0.000111 0.000638 0.002024 -0.000048 2 H 0.000524 -0.000060 -0.000008 -0.000274 0.001529 -0.000050 3 H 0.000423 0.000296 -0.000186 -0.000263 -0.001057 0.000114 4 H -0.000185 -0.000002 -0.000009 0.001754 -0.000413 -0.000010 5 C -0.001151 -0.000216 0.000390 -0.000652 0.008084 -0.000441 6 H 0.000051 -0.000057 0.000017 -0.001101 0.014705 -0.000753 7 C 0.001374 0.004162 -0.002875 0.016782 -0.167264 0.008313 8 H -0.000395 -0.000402 -0.000017 0.000689 -0.045098 -0.000292 9 C -0.000246 -0.003019 0.001913 -0.007792 0.036150 -0.001887 10 H -0.000308 -0.001455 -0.000175 -0.000495 0.002543 -0.000098 11 H -0.000248 -0.001274 0.000816 -0.003736 0.008041 -0.000041 12 C -0.001394 0.001390 0.000017 0.000888 -0.002680 0.000105 13 H 0.000312 0.000732 -0.000344 0.000012 -0.000169 0.000004 14 H 0.000732 -0.000089 -0.000540 0.000196 -0.000248 0.000001 15 H -0.000344 -0.000540 0.000158 -0.000053 0.000016 0.000016 16 O 0.000012 0.000196 -0.000053 0.038888 -0.026565 0.000026 17 O -0.000169 -0.000248 0.000016 -0.026565 0.547477 -0.001104 18 H 0.000004 0.000001 0.000016 0.000026 -0.001104 0.002791 19 O -0.000041 -0.000229 0.000407 -0.001887 0.013906 -0.000176 20 O -0.000129 -0.000068 0.000191 -0.000371 0.004327 -0.002940 19 20 1 C -0.001719 0.000115 2 H -0.000337 0.000066 3 H -0.000172 -0.001591 4 H 0.000307 0.000306 5 C 0.005803 0.002989 6 H 0.000630 0.004236 7 C -0.119774 -0.034828 8 H -0.002182 0.002172 9 C 0.029183 0.010002 10 H 0.003797 0.000262 11 H 0.003111 0.000610 12 C -0.000206 -0.000677 13 H -0.000041 -0.000129 14 H -0.000229 -0.000068 15 H 0.000407 0.000191 16 O -0.001887 -0.000371 17 O 0.013906 0.004327 18 H -0.000176 -0.002940 19 O 0.175568 -0.006755 20 O -0.006755 0.015748 Mulliken charges and spin densities: 1 2 1 C -0.964170 0.011670 2 H 0.315923 0.001412 3 H 0.307476 -0.001795 4 H 0.140644 0.006154 5 C 0.530778 0.027250 6 H 0.384723 -0.000892 7 C 0.604468 0.566030 8 H 0.406956 -0.098088 9 C -0.365915 -0.056445 10 H 0.286511 0.012925 11 H 0.240508 -0.007100 12 C -0.982046 0.033342 13 H 0.300846 -0.000752 14 H 0.249274 -0.000871 15 H 0.209185 -0.000155 16 O -0.491447 0.016680 17 O -0.539661 0.394207 18 H 0.173755 0.003528 19 O -0.518376 0.099235 20 O -0.289432 -0.006336 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.200127 0.017441 5 C 0.915501 0.026358 7 C 0.604468 0.566030 9 C 0.161104 -0.050619 12 C -0.222742 0.031564 16 O -0.491447 0.016680 17 O -0.132705 0.296119 19 O -0.518376 0.099235 20 O -0.115677 -0.002808 APT charges: 1 1 C -2.154842 2 H 0.564771 3 H 0.542138 4 H 0.700913 5 C 0.087665 6 H 0.733047 7 C 0.078918 8 H 0.559567 9 C -0.813135 10 H 0.618447 11 H 0.508942 12 C -2.184665 13 H 0.406188 14 H 0.941533 15 H 0.558139 16 O -0.269622 17 O -0.557259 18 H 0.742492 19 O -0.275388 20 O -0.787849 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.347020 5 C 0.820712 7 C 0.078918 9 C 0.314254 12 C -0.278805 16 O -0.269622 17 O 0.002307 19 O -0.275388 20 O -0.045357 Electronic spatial extent (au): = 1286.0661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9521 Y= 0.9597 Z= 0.8413 Tot= 3.2162 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1300 YY= -48.4689 ZZ= -55.3561 XY= -3.2052 XZ= -5.6223 YZ= -4.1687 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1450 YY= 6.5161 ZZ= -0.3711 XY= -3.2052 XZ= -5.6223 YZ= -4.1687 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.5188 YYY= 41.4363 ZZZ= 1.6927 XYY= -3.4792 XXY= 4.2389 XXZ= 6.8680 XZZ= 1.3050 YZZ= 0.7229 YYZ= -6.1471 XYZ= 2.7377 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -750.1306 YYYY= -420.7458 ZZZZ= -346.6077 XXXY= 2.8684 XXXZ= -14.9735 YYYX= -4.0044 YYYZ= -9.0471 ZZZX= -3.1623 ZZZY= -0.3368 XXYY= -215.2076 XXZZ= -182.0858 YYZZ= -151.1600 XXYZ= 2.7510 YYXZ= -1.8884 ZZXY= 2.3457 N-N= 5.092640546547D+02 E-N=-2.185180941525D+03 KE= 4.946189530587D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.786 1.207 96.183 5.231 0.289 91.268 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00800 8.99507 3.20966 3.00043 2 H(1) -0.00023 -1.04341 -0.37232 -0.34804 3 H(1) 0.00025 1.12841 0.40265 0.37640 4 H(1) 0.00266 11.86975 4.23542 3.95932 5 C(13) -0.01506 -16.93100 -6.04140 -5.64757 6 H(1) -0.00045 -1.99282 -0.71109 -0.66473 7 C(13) 0.05412 60.84327 21.71039 20.29513 8 H(1) -0.01723 -77.02665 -27.48502 -25.69332 9 C(13) -0.00789 -8.87325 -3.16620 -2.95980 10 H(1) 0.00590 26.38006 9.41306 8.79944 11 H(1) 0.00033 1.47068 0.52478 0.49057 12 C(13) 0.01893 21.28390 7.59463 7.09955 13 H(1) -0.00044 -1.94738 -0.69487 -0.64958 14 H(1) 0.00033 1.46964 0.52441 0.49022 15 H(1) -0.00051 -2.27736 -0.81262 -0.75964 16 O(17) 0.04134 -25.05856 -8.94152 -8.35864 17 O(17) 0.03518 -21.32461 -7.60915 -7.11312 18 H(1) 0.00110 4.89798 1.74772 1.63379 19 O(17) 0.02319 -14.05672 -5.01579 -4.68882 20 O(17) 0.02423 -14.68751 -5.24087 -4.89923 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.012255 0.008476 0.003779 2 Atom -0.002941 0.004750 -0.001809 3 Atom -0.002674 -0.002501 0.005175 4 Atom -0.000559 -0.000701 0.001259 5 Atom 0.032740 -0.001748 -0.030992 6 Atom 0.001402 -0.007272 0.005870 7 Atom -0.076620 -0.201354 0.277975 8 Atom 0.127466 -0.081223 -0.046243 9 Atom 0.011134 -0.002747 -0.008387 10 Atom 0.004352 -0.006575 0.002223 11 Atom -0.002163 0.005977 -0.003814 12 Atom 0.029527 -0.018030 -0.011497 13 Atom 0.001698 -0.001057 -0.000641 14 Atom 0.002794 -0.001237 -0.001556 15 Atom 0.006318 -0.001689 -0.004629 16 Atom 0.126807 -0.126814 0.000007 17 Atom 1.533561 -0.667836 -0.865725 18 Atom -0.002483 0.007641 -0.005159 19 Atom -0.274798 -0.286239 0.561037 20 Atom 0.020014 0.012323 -0.032337 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000108 0.001191 -0.017984 2 Atom -0.001699 0.000416 -0.004149 3 Atom -0.000222 0.002635 -0.004184 4 Atom 0.000916 -0.001333 -0.003604 5 Atom 0.051271 -0.011235 -0.016648 6 Atom -0.000825 -0.007391 0.002537 7 Atom -0.186438 0.392846 -0.283166 8 Atom 0.037556 0.096127 0.004909 9 Atom -0.013113 -0.000496 -0.000803 10 Atom -0.002073 -0.009635 0.002867 11 Atom -0.007015 -0.002211 0.006121 12 Atom -0.012340 0.021592 -0.004340 13 Atom -0.004075 0.002384 -0.003612 14 Atom -0.003741 -0.001236 0.001784 15 Atom -0.000125 0.001968 0.000950 16 Atom -0.018665 -0.164082 0.056051 17 Atom 0.730656 -0.188177 -0.068391 18 Atom -0.002202 0.000046 0.002520 19 Atom -0.052534 0.187505 -0.183463 20 Atom -0.018810 0.027280 -0.028758 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0130 -1.741 -0.621 -0.581 0.7612 -0.4144 -0.4989 1 C(13) Bbb -0.0113 -1.517 -0.541 -0.506 0.6481 0.5142 0.5617 Bcc 0.0243 3.259 1.163 1.087 -0.0237 0.7509 -0.6600 Baa -0.0040 -2.129 -0.760 -0.710 0.4252 0.4542 0.7829 2 H(1) Bbb -0.0031 -1.634 -0.583 -0.545 0.8892 -0.0482 -0.4549 Bcc 0.0071 3.763 1.343 1.255 -0.1689 0.8896 -0.4244 Baa -0.0048 -2.561 -0.914 -0.854 -0.4705 0.7625 0.4441 3 H(1) Bbb -0.0028 -1.507 -0.538 -0.503 0.8499 0.5269 -0.0043 Bcc 0.0076 4.069 1.452 1.357 0.2373 -0.3754 0.8960 Baa -0.0035 -1.845 -0.658 -0.615 0.0323 0.7898 0.6125 4 H(1) Bbb -0.0011 -0.570 -0.204 -0.190 0.9525 -0.2099 0.2205 Bcc 0.0045 2.415 0.862 0.806 -0.3028 -0.5763 0.7591 Baa -0.0437 -5.861 -2.091 -1.955 -0.3901 0.7099 0.5863 5 C(13) Bbb -0.0293 -3.937 -1.405 -1.313 0.4690 -0.3948 0.7900 Bcc 0.0730 9.798 3.496 3.268 0.7924 0.5832 -0.1789 Baa -0.0078 -4.162 -1.485 -1.388 -0.1015 0.9668 -0.2343 6 H(1) Bbb -0.0039 -2.078 -0.742 -0.693 0.8046 0.2183 0.5523 Bcc 0.0117 6.240 2.227 2.081 -0.5851 0.1324 0.8001 Baa -0.3356 -45.032 -16.069 -15.021 0.5681 0.8228 0.0160 7 C(13) Bbb -0.3288 -44.128 -15.746 -14.720 0.6489 -0.4360 -0.6236 Bcc 0.6644 89.160 31.815 29.741 0.5061 -0.3646 0.7816 Baa -0.0984 -52.495 -18.732 -17.511 -0.3851 0.6572 0.6480 8 H(1) Bbb -0.0769 -41.044 -14.646 -13.691 0.1697 0.7406 -0.6502 Bcc 0.1753 93.539 33.377 31.201 0.9072 0.1404 0.3967 Baa -0.0110 -1.474 -0.526 -0.492 0.4850 0.8051 0.3415 9 C(13) Bbb -0.0080 -1.079 -0.385 -0.360 -0.1758 -0.2927 0.9399 Bcc 0.0190 2.554 0.911 0.852 0.8567 -0.5159 -0.0004 Baa -0.0076 -4.066 -1.451 -1.356 -0.2426 0.8416 -0.4826 10 H(1) Bbb -0.0060 -3.177 -1.134 -1.060 0.6391 0.5129 0.5732 Bcc 0.0136 7.243 2.585 2.416 0.7299 -0.1693 -0.6623 Baa -0.0073 -3.911 -1.396 -1.305 -0.4704 -0.5612 0.6810 11 H(1) Bbb -0.0052 -2.779 -0.991 -0.927 0.7620 0.1308 0.6342 Bcc 0.0125 6.690 2.387 2.232 -0.4450 0.8173 0.3661 Baa -0.0217 -2.910 -1.038 -0.971 0.4110 0.7141 -0.5667 12 C(13) Bbb -0.0200 -2.679 -0.956 -0.894 -0.1522 0.6666 0.7297 Bcc 0.0417 5.589 1.994 1.864 0.8989 -0.2137 0.3826 Baa -0.0049 -2.622 -0.935 -0.874 0.3136 0.8042 0.5049 13 H(1) Bbb -0.0020 -1.041 -0.371 -0.347 -0.6743 -0.1858 0.7147 Bcc 0.0069 3.663 1.307 1.222 0.6686 -0.5646 0.4840 Baa -0.0039 -2.078 -0.742 -0.693 0.3807 0.8212 -0.4251 14 H(1) Bbb -0.0017 -0.900 -0.321 -0.300 0.4411 0.2427 0.8640 Bcc 0.0056 2.978 1.063 0.993 0.8127 -0.5165 -0.2698 Baa -0.0052 -2.791 -0.996 -0.931 -0.1649 -0.2610 0.9511 15 H(1) Bbb -0.0014 -0.763 -0.272 -0.255 -0.0496 0.9653 0.2563 Bcc 0.0067 3.554 1.268 1.186 0.9851 0.0049 0.1721 Baa -0.1595 11.539 4.117 3.849 -0.2633 0.7929 -0.5496 16 O(17) Bbb -0.0859 6.213 2.217 2.072 0.5226 0.5961 0.6096 Bcc 0.2453 -17.752 -6.334 -5.921 0.8109 -0.1267 -0.5713 Baa -0.8963 64.854 23.141 21.633 -0.1921 0.7892 0.5833 17 O(17) Bbb -0.8729 63.162 22.538 21.069 0.2279 -0.5422 0.8087 Bcc 1.7692 -128.015 -45.679 -42.701 0.9545 0.2883 -0.0757 Baa -0.0057 -3.046 -1.087 -1.016 -0.1557 -0.2079 0.9657 18 H(1) Bbb -0.0028 -1.511 -0.539 -0.504 0.9689 0.1579 0.1903 Bcc 0.0085 4.557 1.626 1.520 -0.1921 0.9653 0.1769 Baa -0.3339 24.160 8.621 8.059 0.5793 0.8138 0.0455 19 O(17) Bbb -0.3064 22.172 7.912 7.396 0.7882 -0.5451 -0.2857 Bcc 0.6403 -46.332 -16.532 -15.455 0.2077 -0.2013 0.9573 Baa -0.0508 3.676 1.312 1.226 -0.2598 0.3351 0.9056 20 O(17) Bbb -0.0027 0.193 0.069 0.064 0.6860 0.7241 -0.0711 Bcc 0.0535 -3.870 -1.381 -1.291 0.6796 -0.6028 0.4181 --------------------------------------------------------------------------------- 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 0.000319143 0.001133895 -0.000462417 2 1 -0.001366961 0.003101490 0.000864592 3 1 -0.002208440 -0.001091443 -0.003094753 4 1 0.002973319 0.001893445 -0.002391439 5 6 -0.004101531 -0.003268370 -0.007364413 6 1 0.001775643 -0.002090343 -0.001351716 7 6 0.005321617 0.002897392 0.006881148 8 1 -0.011008121 -0.004501013 -0.001444336 9 6 -0.000548714 -0.000005985 -0.000000633 10 1 -0.001335482 -0.001667561 0.003629591 11 1 0.001367097 0.003107895 0.001452094 12 6 -0.001258191 0.000424867 -0.000143682 13 1 -0.000011499 0.001877438 -0.003041913 14 1 -0.003001839 0.002396365 0.002151672 15 1 -0.002171761 -0.003144329 -0.001073779 16 8 0.003867982 0.014421925 -0.002962135 17 8 0.014909877 -0.006333640 0.012362922 18 1 -0.000782231 -0.009587620 0.007268996 19 8 -0.015073798 0.002997030 0.003073071 20 8 0.012333888 -0.002561436 -0.014352869 ------------------------------------------------------------------- Cartesian Forces: Max 0.015073798 RMS 0.005553348 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018157180 RMS 0.003811489 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 --- -0.08794 0.00133 0.00171 0.00248 0.00403 Eigenvalues --- 0.00533 0.00934 0.01219 0.02753 0.02866 Eigenvalues --- 0.03311 0.03454 0.03778 0.04349 0.04442 Eigenvalues --- 0.04526 0.04587 0.04957 0.05935 0.07056 Eigenvalues --- 0.07306 0.09825 0.10712 0.11300 0.11932 Eigenvalues --- 0.12105 0.12790 0.14095 0.14837 0.15570 Eigenvalues --- 0.15919 0.16560 0.17322 0.19525 0.20691 Eigenvalues --- 0.23685 0.25436 0.26418 0.27138 0.28260 Eigenvalues --- 0.29275 0.30007 0.31459 0.32393 0.32945 Eigenvalues --- 0.33082 0.33278 0.33298 0.33363 0.33744 Eigenvalues --- 0.33886 0.34038 0.44413 0.48340 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.72989 0.60731 0.14536 -0.10258 0.07974 R6 D26 A19 D27 D25 1 -0.07328 -0.06977 0.06772 -0.06669 -0.06555 RFO step: Lambda0=6.228832094D-04 Lambda=-4.92953769D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04035566 RMS(Int)= 0.00199901 Iteration 2 RMS(Cart)= 0.00191114 RMS(Int)= 0.00002953 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00002929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06754 -0.00337 0.00000 -0.00991 -0.00991 2.05763 R2 2.06978 -0.00389 0.00000 -0.01156 -0.01156 2.05822 R3 2.07041 -0.00422 0.00000 -0.01224 -0.01224 2.05817 R4 2.87416 -0.00688 0.00000 -0.02015 -0.02015 2.85401 R5 2.06805 -0.00304 0.00000 -0.00758 -0.00758 2.06047 R6 2.95284 -0.00943 0.00000 -0.01422 -0.01417 2.93867 R7 2.70692 -0.01068 0.00000 -0.03425 -0.03426 2.67266 R8 2.56870 -0.00166 0.00000 -0.07558 -0.07558 2.49312 R9 2.87012 -0.00787 0.00000 -0.01979 -0.01979 2.85034 R10 2.61021 -0.01053 0.00000 -0.01760 -0.01760 2.59260 R11 2.36100 -0.01224 0.00000 0.02977 0.02974 2.39074 R12 2.07455 -0.00419 0.00000 -0.01220 -0.01220 2.06235 R13 2.07130 -0.00366 0.00000 -0.01060 -0.01060 2.06069 R14 2.91423 -0.00675 0.00000 -0.02167 -0.02167 2.89256 R15 2.06768 -0.00351 0.00000 -0.01108 -0.01108 2.05660 R16 2.07101 -0.00439 0.00000 -0.01262 -0.01262 2.05839 R17 2.06805 -0.00395 0.00000 -0.01134 -0.01134 2.05670 R18 2.69972 -0.01375 0.00000 -0.07089 -0.07091 2.62881 R19 1.84394 -0.01204 0.00000 -0.02460 -0.02460 1.81934 R20 2.75840 -0.01816 0.00000 -0.07569 -0.07569 2.68271 A1 1.90387 0.00058 0.00000 0.00024 0.00021 1.90409 A2 1.89015 0.00083 0.00000 0.00290 0.00291 1.89306 A3 1.95144 -0.00111 0.00000 -0.00647 -0.00648 1.94496 A4 1.88540 0.00068 0.00000 0.00387 0.00387 1.88927 A5 1.92075 -0.00055 0.00000 -0.00353 -0.00355 1.91721 A6 1.91081 -0.00036 0.00000 0.00343 0.00344 1.91425 A7 1.93942 0.00098 0.00000 0.00243 0.00237 1.94180 A8 2.06552 -0.00306 0.00000 -0.01153 -0.01157 2.05396 A9 1.88944 0.00113 0.00000 0.00905 0.00899 1.89843 A10 1.86975 0.00095 0.00000 0.00022 0.00023 1.86999 A11 1.91190 -0.00036 0.00000 0.00696 0.00689 1.91879 A12 1.77827 0.00039 0.00000 -0.00648 -0.00641 1.77186 A13 1.50342 -0.00125 0.00000 0.00621 0.00630 1.50972 A14 2.10062 -0.00162 0.00000 -0.01948 -0.01947 2.08115 A15 2.05567 0.00124 0.00000 0.00481 0.00473 2.06040 A16 1.88261 0.00065 0.00000 0.00423 0.00424 1.88685 A17 1.99833 0.00033 0.00000 0.00019 0.00015 1.99848 A18 1.88781 0.00043 0.00000 0.00510 0.00507 1.89288 A19 2.34959 -0.00259 0.00000 -0.01453 -0.01456 2.33503 A20 1.88213 0.00069 0.00000 0.00045 0.00046 1.88259 A21 1.85970 0.00079 0.00000 0.00229 0.00229 1.86199 A22 2.02507 -0.00309 0.00000 -0.01042 -0.01043 2.01464 A23 1.85990 -0.00028 0.00000 0.00184 0.00183 1.86173 A24 1.89863 0.00137 0.00000 0.00475 0.00474 1.90337 A25 1.93103 0.00070 0.00000 0.00190 0.00189 1.93292 A26 1.95520 -0.00085 0.00000 -0.00208 -0.00208 1.95311 A27 1.91190 -0.00027 0.00000 0.00242 0.00242 1.91432 A28 1.94124 -0.00029 0.00000 -0.00192 -0.00192 1.93932 A29 1.88234 0.00057 0.00000 0.00076 0.00077 1.88311 A30 1.88485 0.00051 0.00000 -0.00004 -0.00004 1.88481 A31 1.88606 0.00040 0.00000 0.00100 0.00100 1.88706 A32 1.81768 0.00035 0.00000 0.00468 0.00460 1.82228 A33 1.61660 0.00257 0.00000 0.00385 0.00375 1.62035 A34 1.93692 -0.00300 0.00000 0.00349 0.00349 1.94042 A35 1.74147 -0.00085 0.00000 0.02375 0.02375 1.76522 D1 3.09204 0.00055 0.00000 0.00058 0.00057 3.09261 D2 -1.01733 0.00022 0.00000 -0.00656 -0.00657 -1.02390 D3 0.99179 -0.00033 0.00000 -0.01528 -0.01529 0.97650 D4 -1.07241 0.00016 0.00000 -0.00590 -0.00588 -1.07830 D5 1.10141 -0.00016 0.00000 -0.01304 -0.01303 1.08838 D6 3.11053 -0.00071 0.00000 -0.02175 -0.02175 3.08878 D7 0.99735 0.00045 0.00000 -0.00121 -0.00120 0.99615 D8 -3.11201 0.00012 0.00000 -0.00835 -0.00835 -3.12036 D9 -1.10289 -0.00043 0.00000 -0.01706 -0.01706 -1.11996 D10 2.65904 -0.00010 0.00000 0.00053 0.00050 2.65953 D11 0.76587 0.00009 0.00000 -0.00567 -0.00564 0.76022 D12 -1.60424 -0.00019 0.00000 0.00504 0.00506 -1.59918 D13 -1.41647 -0.00029 0.00000 -0.00494 -0.00499 -1.42146 D14 2.97354 -0.00010 0.00000 -0.01115 -0.01113 2.96241 D15 0.60344 -0.00037 0.00000 -0.00043 -0.00043 0.60301 D16 0.59063 -0.00016 0.00000 0.00004 -0.00005 0.59059 D17 -1.30253 0.00003 0.00000 -0.00616 -0.00619 -1.30872 D18 2.61054 -0.00025 0.00000 0.00455 0.00451 2.61506 D19 -3.01096 0.00180 0.00000 0.00499 0.00501 -3.00595 D20 1.15489 0.00013 0.00000 -0.00774 -0.00779 1.14710 D21 -0.82099 -0.00099 0.00000 -0.00755 -0.00760 -0.82859 D22 -0.26989 0.00057 0.00000 0.00738 0.00732 -0.26257 D23 1.83661 -0.00149 0.00000 -0.01065 -0.01066 1.82594 D24 -2.34433 -0.00027 0.00000 -0.00101 -0.00104 -2.34537 D25 2.64263 -0.00059 0.00000 0.00521 0.00520 2.64783 D26 0.65148 -0.00097 0.00000 0.00177 0.00176 0.65324 D27 -1.50693 -0.00039 0.00000 0.00460 0.00459 -1.50234 D28 0.96482 0.00116 0.00000 0.00252 0.00252 0.96735 D29 -1.02633 0.00078 0.00000 -0.00092 -0.00092 -1.02725 D30 3.09844 0.00137 0.00000 0.00191 0.00192 3.10036 D31 -1.20547 0.00009 0.00000 -0.00346 -0.00346 -1.20893 D32 3.08656 -0.00029 0.00000 -0.00690 -0.00690 3.07966 D33 0.92815 0.00029 0.00000 -0.00407 -0.00406 0.92408 D34 -0.78179 0.00021 0.00000 -0.00615 -0.00620 -0.78799 D35 0.94608 -0.00049 0.00000 0.00438 0.00441 0.95048 D36 3.04544 0.00087 0.00000 0.01356 0.01359 3.05903 D37 -0.19681 -0.00084 0.00000 -0.01152 -0.01154 -0.20836 D38 1.04634 -0.00022 0.00000 -0.00127 -0.00127 1.04507 D39 3.13436 -0.00023 0.00000 -0.00003 -0.00002 3.13434 D40 -1.06499 -0.00008 0.00000 0.00157 0.00158 -1.06341 D41 -3.11196 -0.00041 0.00000 -0.00428 -0.00428 -3.11625 D42 -1.02394 -0.00042 0.00000 -0.00303 -0.00304 -1.02698 D43 1.05990 -0.00027 0.00000 -0.00143 -0.00144 1.05846 D44 -1.07452 0.00046 0.00000 0.00186 0.00186 -1.07266 D45 1.01350 0.00045 0.00000 0.00310 0.00311 1.01661 D46 3.09734 0.00060 0.00000 0.00471 0.00471 3.10204 D47 0.60375 0.00127 0.00000 0.01238 0.01236 0.61612 D48 -2.00562 0.00089 0.00000 0.15339 0.15339 -1.85223 Item Value Threshold Converged? Maximum Force 0.018157 0.000450 NO RMS Force 0.003811 0.000300 NO Maximum Displacement 0.156562 0.001800 NO RMS Displacement 0.040310 0.001200 NO Predicted change in Energy=-2.257149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347447 -1.462022 1.542179 2 1 0 0.138337 -2.271460 0.999579 3 1 0 0.358168 -1.036807 2.254623 4 1 0 -1.187163 -1.875347 2.099188 5 6 0 -0.839916 -0.385991 0.603795 6 1 0 -1.369004 0.398791 1.145140 7 6 0 0.208374 0.312775 -0.307846 8 1 0 -0.783666 0.519746 -1.152581 9 6 0 1.251744 -0.523425 -1.005853 10 1 0 1.535068 -0.006925 -1.924547 11 1 0 0.760949 -1.449674 -1.306374 12 6 0 2.512320 -0.817981 -0.189056 13 1 0 2.284775 -1.356955 0.728626 14 1 0 3.195227 -1.430487 -0.776376 15 1 0 3.028697 0.101435 0.080303 16 8 0 -1.698699 -0.974873 -0.353275 17 8 0 -1.950580 0.044347 -1.265923 18 1 0 -0.202061 3.017860 0.052012 19 8 0 0.807764 1.455947 0.157051 20 8 0 -0.145305 2.337723 0.731047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088848 0.000000 3 H 1.089163 1.774212 0.000000 4 H 1.089137 1.767200 1.765037 0.000000 5 C 1.510276 2.160699 2.141075 2.138916 0.000000 6 H 2.159594 3.069773 2.504999 2.472848 1.090354 7 C 2.623249 2.896988 2.900010 3.539663 1.555080 8 H 3.373340 3.643173 3.916079 4.058729 1.976962 9 C 3.151324 2.883932 3.419466 4.173397 2.642896 10 H 4.204683 3.953415 4.462198 5.204996 3.489520 11 H 3.056624 2.525945 3.607408 3.946415 2.709785 12 C 3.404443 3.026756 3.264939 4.476635 3.471702 13 H 2.757081 2.348815 2.478503 3.768491 3.274453 14 H 4.234055 3.633982 4.170232 5.260428 4.390697 15 H 3.997478 3.850959 3.626981 5.075139 3.934183 16 O 2.378223 2.624129 3.321998 2.662160 1.414310 17 O 3.567158 3.854742 4.346660 3.948671 2.216892 18 H 4.723460 5.384298 4.648191 5.394889 3.506782 19 O 3.430399 3.879633 3.288734 4.341561 2.511407 20 O 3.890612 4.625703 3.736606 4.550520 2.813769 6 7 8 9 10 6 H 0.000000 7 C 2.146319 0.000000 8 H 2.374188 1.319302 0.000000 9 C 3.513627 1.508333 2.291861 0.000000 10 H 4.245140 2.115667 2.499968 1.091349 0.000000 11 H 3.736770 2.099673 2.507609 1.090472 1.750121 12 C 4.280805 2.569219 3.685297 1.530677 2.150526 13 H 4.075074 2.858970 4.059097 2.184111 3.069848 14 H 5.279269 3.489953 4.447081 2.156976 2.470011 15 H 4.534542 2.854741 4.028535 2.174338 2.502417 16 O 2.059344 2.301528 1.926152 3.055287 3.723314 17 O 2.505411 2.377193 1.265124 3.262649 3.547697 18 H 3.068584 2.759608 2.833704 3.971565 4.009205 19 O 2.613851 1.371947 2.263682 2.338243 2.646132 20 O 2.329886 2.303215 2.694549 3.626946 3.920868 11 12 13 14 15 11 H 0.000000 12 C 2.171344 0.000000 13 H 2.543986 1.088306 0.000000 14 H 2.491380 1.089252 1.760500 0.000000 15 H 3.077579 1.088359 1.760865 1.763071 0.000000 16 O 2.680244 4.217139 4.145426 4.933266 4.867721 17 O 3.096147 4.671266 4.886727 5.375325 5.158370 18 H 4.767752 4.705279 5.077515 5.658231 4.352485 19 O 3.253681 2.862874 3.228107 3.860410 2.602525 20 O 4.395083 4.227059 4.422210 5.256509 3.936844 16 17 18 19 20 16 O 0.000000 17 O 1.391107 0.000000 18 H 4.283234 3.692703 0.000000 19 O 3.528693 3.409682 1.862888 0.000000 20 O 3.816029 3.536450 0.962754 1.419627 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 -0.331174 -1.470057 1.540362 2 1 0 0.152059 -2.276244 0.990689 3 1 0 0.380570 -1.043006 2.245574 4 1 0 -1.162625 -1.888253 2.106065 5 6 0 -0.839139 -0.394482 0.609747 6 1 0 -1.365576 0.386855 1.158608 7 6 0 0.195548 0.310775 -0.312375 8 1 0 -0.806959 0.514854 -1.145374 9 6 0 1.234680 -0.519345 -1.023833 10 1 0 1.505201 0.000190 -1.944672 11 1 0 0.744688 -1.447237 -1.320574 12 6 0 2.505781 -0.809735 -0.221994 13 1 0 2.291124 -1.351489 0.697156 14 1 0 3.184724 -1.418013 -0.818236 15 1 0 3.021029 0.111499 0.043284 16 8 0 -1.706082 -0.985427 -0.338655 17 8 0 -1.972927 0.034380 -1.246381 18 1 0 -0.222982 3.013277 0.057430 19 8 0 0.795017 1.455766 0.147922 20 8 0 -0.155437 2.332109 0.734440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6688722 1.4100797 1.1062411 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 515.4142719678 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 = 515.4016611280 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.96D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts090.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.002006 -0.006609 0.000008 Ang= -0.79 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 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) = -497.811761660 A.U. after 17 cycles NFock= 17 Conv=0.43D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7596, 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 -0.000096732 -0.000094042 0.000162508 2 1 -0.000004789 0.000016768 -0.000034105 3 1 0.000033606 -0.000011256 -0.000061975 4 1 -0.000003768 0.000026030 0.000078886 5 6 0.000464010 0.000123674 0.000659843 6 1 0.000012991 -0.000003853 -0.000000033 7 6 0.000191605 0.000105407 -0.000314252 8 1 0.000093086 0.000071558 -0.000079665 9 6 0.000091550 -0.000133655 -0.000028293 10 1 -0.000005816 0.000023665 -0.000000738 11 1 0.000020642 -0.000021295 -0.000017193 12 6 0.000092541 -0.000051401 0.000006710 13 1 0.000022323 0.000010305 -0.000003784 14 1 0.000028252 -0.000014117 -0.000008751 15 1 -0.000005929 0.000009010 -0.000001804 16 8 0.000023211 -0.000744687 0.000117117 17 8 -0.001008162 0.000575483 -0.000967827 18 1 -0.000449540 0.000278325 -0.000458396 19 8 0.001461854 -0.001482106 -0.000187017 20 8 -0.000960935 0.001316190 0.001138770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001482106 RMS 0.000458199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002212961 RMS 0.000289980 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 --- -0.08889 -0.00121 0.00171 0.00242 0.00399 Eigenvalues --- 0.00533 0.00939 0.01220 0.02753 0.02864 Eigenvalues --- 0.03312 0.03454 0.03778 0.04350 0.04441 Eigenvalues --- 0.04526 0.04587 0.04956 0.05935 0.07056 Eigenvalues --- 0.07306 0.09824 0.10712 0.11308 0.11932 Eigenvalues --- 0.12105 0.12789 0.14100 0.14847 0.15579 Eigenvalues --- 0.15937 0.16742 0.17439 0.19538 0.20697 Eigenvalues --- 0.23717 0.25593 0.26453 0.27600 0.28261 Eigenvalues --- 0.29346 0.30230 0.31443 0.32392 0.32946 Eigenvalues --- 0.33082 0.33279 0.33295 0.33364 0.33817 Eigenvalues --- 0.33940 0.34037 0.44647 0.48413 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.73016 -0.60500 -0.14425 0.10459 -0.08136 R6 D26 A33 D27 A19 1 0.07523 0.07030 -0.06947 0.06709 -0.06675 RFO step: Lambda0=3.319266681D-09 Lambda=-1.58202881D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03452760 RMS(Int)= 0.05372898 Iteration 2 RMS(Cart)= 0.03242850 RMS(Int)= 0.03413337 Iteration 3 RMS(Cart)= 0.03290753 RMS(Int)= 0.01466805 Iteration 4 RMS(Cart)= 0.02431316 RMS(Int)= 0.00182565 Iteration 5 RMS(Cart)= 0.00168967 RMS(Int)= 0.00003574 Iteration 6 RMS(Cart)= 0.00000501 RMS(Int)= 0.00003562 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05763 0.00000 0.00000 0.00005 0.00005 2.05768 R2 2.05822 -0.00002 0.00000 -0.00032 -0.00032 2.05790 R3 2.05817 0.00003 0.00000 -0.00034 -0.00034 2.05783 R4 2.85401 0.00011 0.00000 -0.00033 -0.00033 2.85368 R5 2.06047 -0.00001 0.00000 -0.00117 -0.00117 2.05930 R6 2.93867 0.00019 0.00000 -0.00070 -0.00072 2.93796 R7 2.67266 0.00069 0.00000 0.00732 0.00737 2.68003 R8 2.49312 0.00060 0.00000 0.02009 0.02009 2.51321 R9 2.85034 0.00029 0.00000 0.00054 0.00054 2.85087 R10 2.59260 0.00028 0.00000 0.00844 0.00844 2.60105 R11 2.39074 0.00056 0.00000 -0.00871 -0.00872 2.38202 R12 2.06235 0.00001 0.00000 -0.00006 -0.00006 2.06229 R13 2.06069 0.00001 0.00000 -0.00005 -0.00005 2.06064 R14 2.89256 0.00012 0.00000 0.00098 0.00098 2.89354 R15 2.05660 -0.00001 0.00000 -0.00029 -0.00029 2.05631 R16 2.05839 0.00003 0.00000 -0.00020 -0.00020 2.05819 R17 2.05670 0.00000 0.00000 -0.00043 -0.00043 2.05627 R18 2.62881 0.00097 0.00000 0.00900 0.00898 2.63779 R19 1.81934 0.00055 0.00000 0.00612 0.00612 1.82546 R20 2.68271 0.00221 0.00000 0.00865 0.00865 2.69136 A1 1.90409 0.00001 0.00000 -0.00144 -0.00145 1.90264 A2 1.89306 0.00003 0.00000 0.00286 0.00286 1.89592 A3 1.94496 -0.00006 0.00000 -0.00173 -0.00173 1.94323 A4 1.88927 -0.00001 0.00000 0.00027 0.00027 1.88954 A5 1.91721 -0.00002 0.00000 -0.00207 -0.00207 1.91513 A6 1.91425 0.00005 0.00000 0.00221 0.00221 1.91646 A7 1.94180 -0.00005 0.00000 0.00247 0.00245 1.94425 A8 2.05396 0.00011 0.00000 -0.00156 -0.00149 2.05247 A9 1.89843 0.00004 0.00000 0.00018 0.00016 1.89859 A10 1.86999 -0.00002 0.00000 -0.00467 -0.00469 1.86530 A11 1.91879 0.00001 0.00000 0.00131 0.00137 1.92016 A12 1.77186 -0.00008 0.00000 0.00241 0.00235 1.77421 A13 1.50972 0.00008 0.00000 -0.00185 -0.00193 1.50779 A14 2.08115 0.00003 0.00000 0.00359 0.00356 2.08471 A15 2.06040 -0.00011 0.00000 0.00009 0.00013 2.06053 A16 1.88685 -0.00005 0.00000 0.00075 0.00084 1.88768 A17 1.99848 0.00000 0.00000 -0.00440 -0.00443 1.99406 A18 1.89288 0.00005 0.00000 0.00056 0.00053 1.89341 A19 2.33503 0.00027 0.00000 0.00752 0.00739 2.34241 A20 1.88259 -0.00007 0.00000 -0.00080 -0.00081 1.88178 A21 1.86199 -0.00001 0.00000 0.00252 0.00252 1.86451 A22 2.01464 0.00014 0.00000 -0.00197 -0.00197 2.01267 A23 1.86173 0.00002 0.00000 0.00131 0.00131 1.86304 A24 1.90337 -0.00004 0.00000 -0.00112 -0.00112 1.90225 A25 1.93292 -0.00004 0.00000 0.00033 0.00033 1.93325 A26 1.95311 0.00003 0.00000 -0.00029 -0.00029 1.95282 A27 1.91432 0.00002 0.00000 -0.00060 -0.00060 1.91371 A28 1.93932 -0.00002 0.00000 -0.00097 -0.00097 1.93834 A29 1.88311 -0.00002 0.00000 0.00013 0.00013 1.88324 A30 1.88481 -0.00001 0.00000 0.00077 0.00077 1.88558 A31 1.88706 0.00000 0.00000 0.00107 0.00107 1.88813 A32 1.82228 0.00022 0.00000 0.00175 0.00178 1.82406 A33 1.62035 -0.00045 0.00000 -0.00701 -0.00712 1.61322 A34 1.94042 0.00019 0.00000 0.01670 0.01670 1.95711 A35 1.76522 0.00034 0.00000 0.03152 0.03152 1.79674 D1 3.09261 0.00000 0.00000 -0.01847 -0.01846 3.07415 D2 -1.02390 0.00000 0.00000 -0.02407 -0.02405 -1.04795 D3 0.97650 -0.00001 0.00000 -0.02179 -0.02183 0.95468 D4 -1.07830 -0.00005 0.00000 -0.02282 -0.02280 -1.10110 D5 1.08838 -0.00004 0.00000 -0.02842 -0.02839 1.05998 D6 3.08878 -0.00005 0.00000 -0.02614 -0.02617 3.06261 D7 0.99615 -0.00004 0.00000 -0.02240 -0.02239 0.97376 D8 -3.12036 -0.00003 0.00000 -0.02800 -0.02798 3.13485 D9 -1.11996 -0.00004 0.00000 -0.02572 -0.02576 -1.14571 D10 2.65953 -0.00002 0.00000 -0.01397 -0.01392 2.64562 D11 0.76022 -0.00001 0.00000 -0.01423 -0.01423 0.74600 D12 -1.59918 0.00001 0.00000 -0.02005 -0.02006 -1.61924 D13 -1.42146 -0.00003 0.00000 -0.01587 -0.01580 -1.43727 D14 2.96241 -0.00002 0.00000 -0.01613 -0.01611 2.94630 D15 0.60301 -0.00001 0.00000 -0.02196 -0.02194 0.58106 D16 0.59059 -0.00006 0.00000 -0.01509 -0.01500 0.57558 D17 -1.30872 -0.00006 0.00000 -0.01535 -0.01531 -1.32404 D18 2.61506 -0.00004 0.00000 -0.02118 -0.02115 2.59391 D19 -3.00595 -0.00012 0.00000 0.00109 0.00114 -3.00481 D20 1.14710 -0.00009 0.00000 -0.00291 -0.00286 1.14424 D21 -0.82859 -0.00002 0.00000 0.00070 0.00079 -0.82781 D22 -0.26257 -0.00003 0.00000 0.02998 0.03007 -0.23250 D23 1.82594 0.00002 0.00000 0.03323 0.03328 1.85922 D24 -2.34537 0.00005 0.00000 0.03161 0.03167 -2.31370 D25 2.64783 0.00004 0.00000 0.00263 0.00260 2.65044 D26 0.65324 0.00006 0.00000 0.00027 0.00024 0.65348 D27 -1.50234 0.00003 0.00000 -0.00077 -0.00080 -1.50314 D28 0.96735 -0.00004 0.00000 0.00303 0.00304 0.97039 D29 -1.02725 -0.00002 0.00000 0.00066 0.00068 -1.02657 D30 3.10036 -0.00005 0.00000 -0.00038 -0.00036 3.10000 D31 -1.20893 -0.00004 0.00000 0.00760 0.00761 -1.20132 D32 3.07966 -0.00002 0.00000 0.00524 0.00525 3.08491 D33 0.92408 -0.00005 0.00000 0.00420 0.00421 0.92829 D34 -0.78799 -0.00007 0.00000 -0.01103 -0.01101 -0.79899 D35 0.95048 -0.00003 0.00000 -0.01604 -0.01609 0.93440 D36 3.05903 -0.00006 0.00000 -0.01757 -0.01754 3.04148 D37 -0.20836 0.00006 0.00000 -0.02998 -0.02995 -0.23831 D38 1.04507 0.00002 0.00000 0.00600 0.00600 1.05107 D39 3.13434 0.00003 0.00000 0.00557 0.00557 3.13991 D40 -1.06341 0.00002 0.00000 0.00590 0.00590 -1.05751 D41 -3.11625 0.00000 0.00000 0.00272 0.00272 -3.11353 D42 -1.02698 0.00001 0.00000 0.00229 0.00229 -1.02469 D43 1.05846 0.00000 0.00000 0.00262 0.00262 1.06108 D44 -1.07266 -0.00003 0.00000 0.00383 0.00383 -1.06883 D45 1.01661 -0.00002 0.00000 0.00340 0.00340 1.02001 D46 3.10204 -0.00002 0.00000 0.00373 0.00373 3.10578 D47 0.61612 -0.00009 0.00000 0.00994 0.00986 0.62598 D48 -1.85223 0.00070 0.00000 0.74007 0.74007 -1.11216 Item Value Threshold Converged? Maximum Force 0.002213 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.756798 0.001800 NO RMS Displacement 0.114183 0.001200 NO Predicted change in Energy=-9.238607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352242 -1.447756 1.530228 2 1 0 0.082081 -2.273364 0.968633 3 1 0 0.392224 -1.060208 2.224116 4 1 0 -1.194041 -1.825329 2.108711 5 6 0 -0.817088 -0.342842 0.611807 6 1 0 -1.312788 0.453276 1.166780 7 6 0 0.247721 0.335109 -0.295748 8 1 0 -0.748443 0.571331 -1.144615 9 6 0 1.273307 -0.518032 -1.000199 10 1 0 1.568941 0.001003 -1.913531 11 1 0 0.765260 -1.432219 -1.308783 12 6 0 2.527167 -0.842901 -0.183585 13 1 0 2.288039 -1.387803 0.727446 14 1 0 3.200331 -1.460767 -0.776321 15 1 0 3.057603 0.065026 0.096299 16 8 0 -1.705151 -0.890755 -0.348637 17 8 0 -1.932189 0.151049 -1.249483 18 1 0 -0.602541 2.639332 -0.014907 19 8 0 0.871318 1.468819 0.173662 20 8 0 -0.051927 2.393710 0.739837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088877 0.000000 3 H 1.088992 1.773181 0.000000 4 H 1.088958 1.768898 1.764927 0.000000 5 C 1.510104 2.159339 2.139296 2.140229 0.000000 6 H 2.160710 3.069118 2.513097 2.468477 1.089733 7 C 2.621593 2.903485 2.884008 3.539434 1.554700 8 H 3.374682 3.639764 3.912977 4.065301 1.981274 9 C 3.147992 2.894219 3.386217 4.178773 2.645564 10 H 4.201110 3.961107 4.430683 5.210373 3.491232 11 H 3.051071 2.522079 3.571963 3.958871 2.716475 12 C 3.404996 3.058149 3.225248 4.479640 3.473723 13 H 2.760279 2.389276 2.437510 3.771499 3.278282 14 H 4.235695 3.664513 4.128987 5.269423 4.395032 15 H 3.996462 3.883653 3.591379 5.069489 3.930056 16 O 2.381333 2.615532 3.323665 2.678287 1.418209 17 O 3.574801 3.854231 4.351543 3.965904 2.225259 18 H 4.376572 5.056742 4.437271 4.979240 3.054859 19 O 3.441479 3.906252 3.290876 4.342986 2.514916 20 O 3.933417 4.674600 3.785486 4.580233 2.844395 6 7 8 9 10 6 H 0.000000 7 C 2.141995 0.000000 8 H 2.382220 1.329932 0.000000 9 C 3.511001 1.508618 2.301096 0.000000 10 H 4.242314 2.115295 2.507345 1.091317 0.000000 11 H 3.741897 2.101793 2.516439 1.090446 1.750929 12 C 4.271864 2.568300 3.695032 1.531197 2.150136 13 H 4.067991 2.859764 4.069773 2.184248 3.069307 14 H 5.273276 3.489129 4.456218 2.156917 2.468086 15 H 4.516303 2.849927 4.035121 2.173931 2.501925 16 O 2.063215 2.306350 1.920044 3.071590 3.736818 17 O 2.512633 2.386523 1.260511 3.284054 3.566705 18 H 2.584507 2.472096 2.360965 3.802440 3.909077 19 O 2.605366 1.376414 2.273096 2.342461 2.645285 20 O 2.353155 2.323804 2.712445 3.641733 3.923343 11 12 13 14 15 11 H 0.000000 12 C 2.172023 0.000000 13 H 2.543041 1.088153 0.000000 14 H 2.492769 1.089148 1.760373 0.000000 15 H 3.077472 1.088131 1.761048 1.763485 0.000000 16 O 2.705179 4.235806 4.165403 4.956972 4.878044 17 O 3.128336 4.691474 4.907814 5.400424 5.168805 18 H 4.485813 4.685026 5.012421 5.643792 4.476167 19 O 3.259588 2.865923 3.236366 3.861248 2.599320 20 O 4.416149 4.240294 4.446959 5.266204 3.937777 16 17 18 19 20 16 O 0.000000 17 O 1.395860 0.000000 18 H 3.713306 3.079561 0.000000 19 O 3.532503 3.409033 1.891539 0.000000 20 O 3.834793 3.538687 0.965994 1.424205 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 -0.255091 -1.516712 1.512420 2 1 0 0.229755 -2.304222 0.937610 3 1 0 0.468909 -1.082530 2.200324 4 1 0 -1.059789 -1.958651 2.098065 5 6 0 -0.810296 -0.440362 0.610405 6 1 0 -1.354329 0.313381 1.179103 7 6 0 0.190850 0.319962 -0.304312 8 1 0 -0.831006 0.491136 -1.138117 9 6 0 1.265438 -0.451324 -1.029782 10 1 0 1.510783 0.095283 -1.941922 11 1 0 0.820181 -1.397021 -1.340385 12 6 0 2.550229 -0.692124 -0.232353 13 1 0 2.363065 -1.260450 0.676521 14 1 0 3.257958 -1.255012 -0.839411 15 1 0 3.017880 0.249181 0.049209 16 8 0 -1.669587 -1.042562 -0.343686 17 8 0 -1.982854 -0.012217 -1.231761 18 1 0 -0.818665 2.554690 0.008942 19 8 0 0.737763 1.491556 0.167674 20 8 0 -0.241762 2.342921 0.754247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6720351 1.4068917 1.1003177 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 515.0534422414 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 = 515.0405322089 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 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts090.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 -0.006435 -0.001749 -0.023680 Ang= -2.82 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 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) = -497.811226638 A.U. after 19 cycles NFock= 19 Conv=0.41D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 0.000194390 0.000341582 -0.000011390 2 1 -0.000005381 0.000034200 -0.000040213 3 1 -0.000112565 0.000034912 0.000190143 4 1 -0.000063382 -0.000070517 -0.000116734 5 6 -0.000885368 -0.000692397 -0.002190036 6 1 -0.000463044 -0.000086565 0.000868205 7 6 0.004111621 0.002357060 0.003322785 8 1 -0.001408493 -0.000547848 -0.001033496 9 6 -0.000073994 0.000400530 -0.000273149 10 1 -0.000087793 -0.000081045 0.000011028 11 1 -0.000089969 0.000016323 -0.000013132 12 6 -0.000280430 0.000044851 0.000034172 13 1 -0.000019240 -0.000093533 0.000037112 14 1 0.000005911 0.000028764 -0.000038542 15 1 0.000067271 0.000075270 -0.000017617 16 8 0.000164742 0.001515662 0.000680117 17 8 0.001963867 0.000054928 0.001513620 18 1 0.000802252 0.001035396 -0.000960404 19 8 -0.004065771 -0.001340261 -0.002301076 20 8 0.000245376 -0.003027314 0.000338608 ------------------------------------------------------------------- Cartesian Forces: Max 0.004111621 RMS 0.001218094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005108227 RMS 0.000707750 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.08873 0.00171 0.00230 0.00322 0.00445 Eigenvalues --- 0.00600 0.00950 0.01220 0.02758 0.02868 Eigenvalues --- 0.03312 0.03454 0.03779 0.04350 0.04442 Eigenvalues --- 0.04526 0.04587 0.04958 0.05935 0.07060 Eigenvalues --- 0.07306 0.09824 0.10714 0.11307 0.11933 Eigenvalues --- 0.12106 0.12793 0.14100 0.14847 0.15585 Eigenvalues --- 0.15942 0.16746 0.17440 0.19544 0.20698 Eigenvalues --- 0.23724 0.25597 0.26476 0.27649 0.28260 Eigenvalues --- 0.29350 0.30229 0.31471 0.32393 0.32947 Eigenvalues --- 0.33082 0.33279 0.33296 0.33365 0.33819 Eigenvalues --- 0.33943 0.34040 0.44883 0.48414 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.73032 -0.60623 -0.14321 0.10440 -0.08117 R6 D26 A19 A33 D27 1 0.07528 0.07013 -0.06788 -0.06715 0.06693 RFO step: Lambda0=2.265800437D-05 Lambda=-1.28646132D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03159983 RMS(Int)= 0.02362723 Iteration 2 RMS(Cart)= 0.03295905 RMS(Int)= 0.00499715 Iteration 3 RMS(Cart)= 0.00671508 RMS(Int)= 0.00013434 Iteration 4 RMS(Cart)= 0.00015917 RMS(Int)= 0.00000262 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05768 -0.00001 0.00000 0.00004 0.00004 2.05772 R2 2.05790 0.00006 0.00000 0.00020 0.00020 2.05809 R3 2.05783 0.00001 0.00000 0.00028 0.00028 2.05811 R4 2.85368 -0.00023 0.00000 0.00033 0.00033 2.85401 R5 2.05930 0.00059 0.00000 0.00148 0.00148 2.06078 R6 2.93796 0.00019 0.00000 0.00278 0.00279 2.94074 R7 2.68003 -0.00163 0.00000 -0.00578 -0.00578 2.67425 R8 2.51321 0.00011 0.00000 -0.01507 -0.01507 2.49814 R9 2.85087 -0.00042 0.00000 -0.00053 -0.00053 2.85035 R10 2.60105 -0.00511 0.00000 -0.01054 -0.01054 2.59051 R11 2.38202 -0.00161 0.00000 0.01060 0.01059 2.39262 R12 2.06229 -0.00007 0.00000 -0.00006 -0.00006 2.06223 R13 2.06064 0.00003 0.00000 0.00019 0.00019 2.06083 R14 2.89354 -0.00019 0.00000 -0.00070 -0.00070 2.89285 R15 2.05631 0.00008 0.00000 0.00024 0.00024 2.05655 R16 2.05819 0.00001 0.00000 0.00018 0.00018 2.05837 R17 2.05627 0.00009 0.00000 0.00044 0.00044 2.05671 R18 2.63779 -0.00097 0.00000 -0.00647 -0.00647 2.63132 R19 1.82546 0.00056 0.00000 -0.00241 -0.00241 1.82306 R20 2.69136 -0.00222 0.00000 -0.00250 -0.00250 2.68886 A1 1.90264 0.00006 0.00000 0.00106 0.00106 1.90370 A2 1.89592 0.00002 0.00000 -0.00166 -0.00166 1.89426 A3 1.94323 -0.00007 0.00000 0.00100 0.00100 1.94423 A4 1.88954 -0.00002 0.00000 -0.00046 -0.00046 1.88908 A5 1.91513 0.00010 0.00000 0.00131 0.00131 1.91644 A6 1.91646 -0.00009 0.00000 -0.00130 -0.00130 1.91516 A7 1.94425 -0.00038 0.00000 -0.00380 -0.00380 1.94044 A8 2.05247 -0.00016 0.00000 0.00049 0.00048 2.05295 A9 1.89859 0.00024 0.00000 0.00014 0.00014 1.89873 A10 1.86530 0.00048 0.00000 0.00364 0.00364 1.86894 A11 1.92016 -0.00014 0.00000 -0.00082 -0.00082 1.91933 A12 1.77421 -0.00001 0.00000 0.00067 0.00067 1.77488 A13 1.50779 -0.00014 0.00000 0.00276 0.00276 1.51055 A14 2.08471 0.00018 0.00000 -0.00093 -0.00093 2.08378 A15 2.06053 -0.00030 0.00000 -0.00219 -0.00219 2.05834 A16 1.88768 0.00005 0.00000 0.00177 0.00176 1.88944 A17 1.99406 -0.00041 0.00000 -0.00407 -0.00407 1.98998 A18 1.89341 0.00044 0.00000 0.00240 0.00240 1.89581 A19 2.34241 -0.00053 0.00000 -0.00414 -0.00414 2.33828 A20 1.88178 0.00003 0.00000 -0.00023 -0.00023 1.88155 A21 1.86451 -0.00002 0.00000 -0.00139 -0.00139 1.86313 A22 2.01267 -0.00012 0.00000 0.00152 0.00152 2.01419 A23 1.86304 -0.00004 0.00000 -0.00078 -0.00078 1.86226 A24 1.90225 0.00009 0.00000 0.00097 0.00097 1.90321 A25 1.93325 0.00007 0.00000 -0.00029 -0.00029 1.93296 A26 1.95282 0.00001 0.00000 0.00019 0.00019 1.95301 A27 1.91371 -0.00005 0.00000 0.00046 0.00046 1.91417 A28 1.93834 0.00001 0.00000 0.00041 0.00041 1.93876 A29 1.88324 0.00001 0.00000 -0.00013 -0.00013 1.88311 A30 1.88558 0.00003 0.00000 -0.00006 -0.00006 1.88552 A31 1.88813 -0.00001 0.00000 -0.00093 -0.00093 1.88720 A32 1.82406 -0.00006 0.00000 -0.00044 -0.00046 1.82360 A33 1.61322 0.00068 0.00000 0.00260 0.00259 1.61581 A34 1.95711 -0.00132 0.00000 -0.01153 -0.01153 1.94558 A35 1.79674 -0.00066 0.00000 -0.01954 -0.01954 1.77720 D1 3.07415 -0.00014 0.00000 0.01106 0.01106 3.08522 D2 -1.04795 0.00007 0.00000 0.01315 0.01315 -1.03480 D3 0.95468 0.00012 0.00000 0.01441 0.01441 0.96909 D4 -1.10110 -0.00004 0.00000 0.01392 0.01392 -1.08718 D5 1.05998 0.00017 0.00000 0.01601 0.01601 1.07599 D6 3.06261 0.00022 0.00000 0.01727 0.01727 3.07988 D7 0.97376 -0.00005 0.00000 0.01336 0.01336 0.98712 D8 3.13485 0.00015 0.00000 0.01545 0.01545 -3.13289 D9 -1.14571 0.00021 0.00000 0.01671 0.01671 -1.12901 D10 2.64562 0.00026 0.00000 -0.00040 -0.00041 2.64521 D11 0.74600 0.00027 0.00000 -0.00391 -0.00391 0.74209 D12 -1.61924 -0.00034 0.00000 -0.00394 -0.00394 -1.62319 D13 -1.43727 0.00005 0.00000 -0.00204 -0.00205 -1.43931 D14 2.94630 0.00005 0.00000 -0.00555 -0.00555 2.94075 D15 0.58106 -0.00056 0.00000 -0.00558 -0.00558 0.57548 D16 0.57558 0.00006 0.00000 -0.00131 -0.00131 0.57427 D17 -1.32404 0.00007 0.00000 -0.00481 -0.00482 -1.32885 D18 2.59391 -0.00054 0.00000 -0.00484 -0.00485 2.58906 D19 -3.00481 0.00012 0.00000 0.00123 0.00122 -3.00359 D20 1.14424 0.00052 0.00000 0.00636 0.00635 1.15060 D21 -0.82781 0.00004 0.00000 0.00223 0.00223 -0.82558 D22 -0.23250 0.00013 0.00000 0.00354 0.00353 -0.22897 D23 1.85922 0.00028 0.00000 0.00371 0.00371 1.86293 D24 -2.31370 0.00061 0.00000 0.00538 0.00538 -2.30832 D25 2.65044 -0.00014 0.00000 0.00045 0.00046 2.65089 D26 0.65348 -0.00009 0.00000 0.00215 0.00215 0.65563 D27 -1.50314 -0.00009 0.00000 0.00256 0.00256 -1.50058 D28 0.97039 -0.00007 0.00000 -0.00360 -0.00360 0.96679 D29 -1.02657 -0.00002 0.00000 -0.00190 -0.00190 -1.02847 D30 3.10000 -0.00001 0.00000 -0.00149 -0.00149 3.09851 D31 -1.20132 0.00013 0.00000 -0.00121 -0.00121 -1.20253 D32 3.08491 0.00018 0.00000 0.00048 0.00048 3.08539 D33 0.92829 0.00019 0.00000 0.00089 0.00089 0.92919 D34 -0.79899 0.00012 0.00000 -0.00864 -0.00865 -0.80764 D35 0.93440 -0.00048 0.00000 -0.00887 -0.00886 0.92553 D36 3.04148 -0.00037 0.00000 -0.00756 -0.00756 3.03392 D37 -0.23831 -0.00005 0.00000 -0.00230 -0.00231 -0.24061 D38 1.05107 0.00001 0.00000 0.00101 0.00101 1.05208 D39 3.13991 -0.00001 0.00000 0.00127 0.00127 3.14118 D40 -1.05751 -0.00005 0.00000 0.00067 0.00067 -1.05684 D41 -3.11353 0.00003 0.00000 0.00250 0.00250 -3.11103 D42 -1.02469 0.00001 0.00000 0.00276 0.00276 -1.02193 D43 1.06108 -0.00003 0.00000 0.00216 0.00216 1.06323 D44 -1.06883 0.00007 0.00000 0.00196 0.00196 -1.06687 D45 1.02001 0.00005 0.00000 0.00223 0.00223 1.02224 D46 3.10578 0.00001 0.00000 0.00162 0.00162 3.10740 D47 0.62598 0.00031 0.00000 0.00054 0.00054 0.62652 D48 -1.11216 -0.00264 0.00000 -0.43101 -0.43101 -1.54318 Item Value Threshold Converged? Maximum Force 0.005108 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.451128 0.001800 NO RMS Displacement 0.067053 0.001200 NO Predicted change in Energy=-7.535779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348692 -1.469624 1.532401 2 1 0 0.105927 -2.284606 0.971304 3 1 0 0.381031 -1.071493 2.236053 4 1 0 -1.188595 -1.866853 2.100668 5 6 0 -0.828247 -0.369625 0.615361 6 1 0 -1.333344 0.418037 1.175441 7 6 0 0.227182 0.321923 -0.295414 8 1 0 -0.765440 0.546622 -1.139088 9 6 0 1.263380 -0.519225 -0.998157 10 1 0 1.551580 0.001594 -1.912810 11 1 0 0.765477 -1.439600 -1.305226 12 6 0 2.521073 -0.829151 -0.182321 13 1 0 2.289075 -1.377438 0.728672 14 1 0 3.201997 -1.438327 -0.775360 15 1 0 3.041133 0.084957 0.097816 16 8 0 -1.711527 -0.925622 -0.340324 17 8 0 -1.950132 0.111148 -1.238686 18 1 0 -0.376486 2.878058 -0.052899 19 8 0 0.831030 1.460529 0.171643 20 8 0 -0.118840 2.365375 0.722638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088900 0.000000 3 H 1.089096 1.773955 0.000000 4 H 1.089107 1.767984 1.764837 0.000000 5 C 1.510276 2.160215 2.140471 2.139551 0.000000 6 H 2.158756 3.068787 2.506528 2.469356 1.090516 7 C 2.623391 2.900564 2.893718 3.540674 1.556175 8 H 3.372800 3.637153 3.914622 4.062012 1.980288 9 C 3.147341 2.887047 3.397595 4.175045 2.645888 10 H 4.200595 3.954078 4.442383 5.206502 3.491852 11 H 3.048672 2.516273 3.581056 3.949818 2.715411 12 C 3.403826 3.046658 3.238371 4.477778 3.473530 13 H 2.759039 2.376544 2.450803 3.770423 3.278144 14 H 4.234871 3.654131 4.142587 5.266163 4.395349 15 H 3.995706 3.872110 3.603550 5.070658 3.930216 16 O 2.379151 2.621135 3.322318 2.667924 1.415150 17 O 3.569646 3.853709 4.348192 3.955214 2.219743 18 H 4.627774 5.285340 4.627320 5.273666 3.346357 19 O 3.439361 3.897598 3.297791 4.344133 2.509890 20 O 3.926291 4.662046 3.788451 4.577673 2.827542 6 7 8 9 10 6 H 0.000000 7 C 2.146601 0.000000 8 H 2.386649 1.321958 0.000000 9 C 3.513683 1.508338 2.296084 0.000000 10 H 4.246588 2.114855 2.502854 1.091285 0.000000 11 H 3.742937 2.100583 2.513242 1.090546 1.750473 12 C 4.272649 2.568988 3.689081 1.530828 2.150500 13 H 4.067586 2.861465 4.064553 2.184151 3.069700 14 H 5.274565 3.489750 4.451165 2.156994 2.468004 15 H 4.517551 2.851158 4.029027 2.174074 2.503665 16 O 2.060579 2.305858 1.923696 3.073756 3.739025 17 O 2.510502 2.382202 1.266117 3.283578 3.567693 18 H 2.911375 2.637624 2.601286 3.888986 3.930745 19 O 2.603635 1.370838 2.258751 2.339826 2.644357 20 O 2.339268 2.309081 2.681786 3.632160 3.914504 11 12 13 14 15 11 H 0.000000 12 C 2.171562 0.000000 13 H 2.542038 1.088278 0.000000 14 H 2.493470 1.089242 1.760467 0.000000 15 H 3.077566 1.088362 1.761297 1.763152 0.000000 16 O 2.707538 4.236647 4.165539 4.959319 4.878628 17 O 3.127903 4.689536 4.904821 5.399998 5.167170 18 H 4.638381 4.707017 5.081862 5.653201 4.416362 19 O 3.255179 2.867782 3.238863 3.862857 2.604267 20 O 4.401373 4.241826 4.450476 5.266887 3.946661 16 17 18 19 20 16 O 0.000000 17 O 1.392436 0.000000 18 H 4.041402 3.396799 0.000000 19 O 3.524262 3.397752 1.875608 0.000000 20 O 3.807519 3.504563 0.964720 1.422882 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 -0.258931 -1.539065 1.493553 2 1 0 0.238416 -2.313170 0.911220 3 1 0 0.452271 -1.112617 2.199573 4 1 0 -1.067983 -1.998060 2.060044 5 6 0 -0.812437 -0.450869 0.604512 6 1 0 -1.358537 0.292954 1.185656 7 6 0 0.190788 0.322050 -0.299820 8 1 0 -0.821569 0.504275 -1.130181 9 6 0 1.268852 -0.440147 -1.029148 10 1 0 1.516484 0.116252 -1.934687 11 1 0 0.824201 -1.382168 -1.351902 12 6 0 2.550642 -0.690870 -0.230657 13 1 0 2.360723 -1.271217 0.670164 14 1 0 3.261209 -1.245283 -0.842350 15 1 0 3.017527 0.246799 0.064854 16 8 0 -1.669845 -1.038799 -0.355613 17 8 0 -1.978871 0.000419 -1.229345 18 1 0 -0.562942 2.831495 0.002889 19 8 0 0.729615 1.484867 0.186718 20 8 0 -0.267559 2.319031 0.765000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6727264 1.4115742 1.1003904 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 515.2516400493 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 = 515.2389129796 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 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts090.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005044 0.001717 0.000600 Ang= -0.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 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) = -497.811850454 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7596, 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 0.000001404 -0.000068867 -0.000089947 2 1 0.000053469 -0.000022032 0.000018391 3 1 -0.000037577 0.000014485 0.000027130 4 1 -0.000005792 -0.000032139 -0.000022943 5 6 0.000124888 0.000229124 0.000227751 6 1 0.000160318 0.000062609 -0.000182898 7 6 -0.000850686 -0.000749582 -0.000117591 8 1 0.000183625 -0.000014663 0.000158046 9 6 -0.000024391 0.000001473 0.000038545 10 1 0.000030662 -0.000005658 -0.000024463 11 1 0.000000355 -0.000004981 -0.000012310 12 6 0.000020392 0.000015463 0.000007620 13 1 -0.000013967 -0.000008671 -0.000003297 14 1 0.000004816 -0.000001863 0.000000412 15 1 -0.000007452 0.000006861 0.000007451 16 8 -0.000195148 0.000073641 -0.000284721 17 8 -0.000142199 -0.000344195 0.000031072 18 1 0.000134224 -0.000019777 0.000164399 19 8 0.000254436 0.001401671 0.000357357 20 8 0.000308622 -0.000532897 -0.000300005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001401671 RMS 0.000273947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001088729 RMS 0.000146636 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08906 0.00171 0.00232 0.00331 0.00443 Eigenvalues --- 0.00641 0.00990 0.01225 0.02762 0.02869 Eigenvalues --- 0.03312 0.03455 0.03779 0.04350 0.04442 Eigenvalues --- 0.04526 0.04587 0.04958 0.05935 0.07064 Eigenvalues --- 0.07307 0.09824 0.10714 0.11310 0.11934 Eigenvalues --- 0.12107 0.12800 0.14100 0.14848 0.15592 Eigenvalues --- 0.15948 0.16749 0.17450 0.19545 0.20699 Eigenvalues --- 0.23730 0.25600 0.26485 0.27668 0.28259 Eigenvalues --- 0.29366 0.30238 0.31542 0.32395 0.32947 Eigenvalues --- 0.33082 0.33279 0.33296 0.33365 0.33821 Eigenvalues --- 0.33949 0.34040 0.44925 0.48412 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.73005 -0.60614 -0.14380 0.10480 -0.08109 R6 D26 A33 A19 D27 1 0.07521 0.07036 -0.06784 -0.06756 0.06721 RFO step: Lambda0=6.049124639D-07 Lambda=-3.59791281D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01399778 RMS(Int)= 0.00029429 Iteration 2 RMS(Cart)= 0.00027371 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05772 0.00003 0.00000 -0.00001 -0.00001 2.05771 R2 2.05809 0.00000 0.00000 0.00001 0.00001 2.05810 R3 2.05811 0.00000 0.00000 0.00005 0.00005 2.05817 R4 2.85401 0.00004 0.00000 0.00007 0.00007 2.85408 R5 2.06078 -0.00012 0.00000 -0.00063 -0.00063 2.06014 R6 2.94074 -0.00018 0.00000 -0.00202 -0.00202 2.93872 R7 2.67425 0.00024 0.00000 0.00153 0.00154 2.67578 R8 2.49814 -0.00006 0.00000 0.00098 0.00097 2.49911 R9 2.85035 0.00000 0.00000 0.00015 0.00015 2.85049 R10 2.59051 0.00109 0.00000 0.00445 0.00445 2.59496 R11 2.39262 0.00020 0.00000 -0.00159 -0.00159 2.39102 R12 2.06223 0.00003 0.00000 0.00011 0.00011 2.06234 R13 2.06083 0.00001 0.00000 -0.00003 -0.00003 2.06081 R14 2.89285 0.00001 0.00000 0.00013 0.00013 2.89298 R15 2.05655 0.00000 0.00000 0.00001 0.00001 2.05656 R16 2.05837 0.00000 0.00000 0.00003 0.00003 2.05839 R17 2.05671 0.00000 0.00000 -0.00003 -0.00003 2.05667 R18 2.63132 -0.00026 0.00000 -0.00015 -0.00014 2.63118 R19 1.82306 -0.00018 0.00000 -0.00096 -0.00096 1.82209 R20 2.68886 -0.00070 0.00000 -0.00342 -0.00342 2.68544 A1 1.90370 -0.00001 0.00000 0.00013 0.00013 1.90382 A2 1.89426 -0.00002 0.00000 -0.00036 -0.00036 1.89390 A3 1.94423 0.00005 0.00000 0.00052 0.00052 1.94475 A4 1.88908 0.00000 0.00000 0.00007 0.00007 1.88915 A5 1.91644 -0.00002 0.00000 0.00020 0.00020 1.91664 A6 1.91516 0.00000 0.00000 -0.00057 -0.00057 1.91459 A7 1.94044 0.00012 0.00000 0.00175 0.00174 1.94219 A8 2.05295 0.00002 0.00000 0.00097 0.00097 2.05392 A9 1.89873 -0.00009 0.00000 -0.00127 -0.00126 1.89747 A10 1.86894 -0.00013 0.00000 -0.00079 -0.00079 1.86815 A11 1.91933 0.00001 0.00000 0.00001 0.00001 1.91934 A12 1.77488 0.00006 0.00000 -0.00093 -0.00094 1.77394 A13 1.51055 -0.00005 0.00000 -0.00055 -0.00056 1.50999 A14 2.08378 0.00004 0.00000 -0.00005 -0.00004 2.08374 A15 2.05834 0.00007 0.00000 0.00154 0.00154 2.05988 A16 1.88944 -0.00003 0.00000 -0.00196 -0.00196 1.88749 A17 1.98998 0.00013 0.00000 0.00407 0.00407 1.99405 A18 1.89581 -0.00013 0.00000 -0.00232 -0.00232 1.89349 A19 2.33828 0.00007 0.00000 0.00001 -0.00002 2.33826 A20 1.88155 0.00004 0.00000 0.00060 0.00060 1.88215 A21 1.86313 0.00002 0.00000 -0.00005 -0.00005 1.86308 A22 2.01419 -0.00006 0.00000 -0.00030 -0.00030 2.01389 A23 1.86226 -0.00001 0.00000 -0.00025 -0.00025 1.86201 A24 1.90321 0.00000 0.00000 -0.00018 -0.00018 1.90303 A25 1.93296 0.00002 0.00000 0.00020 0.00020 1.93316 A26 1.95301 -0.00002 0.00000 -0.00004 -0.00004 1.95297 A27 1.91417 0.00001 0.00000 0.00007 0.00007 1.91424 A28 1.93876 0.00000 0.00000 0.00000 0.00000 1.93876 A29 1.88311 0.00000 0.00000 0.00004 0.00004 1.88315 A30 1.88552 0.00001 0.00000 -0.00020 -0.00020 1.88532 A31 1.88720 0.00000 0.00000 0.00013 0.00013 1.88733 A32 1.82360 0.00001 0.00000 0.00037 0.00036 1.82396 A33 1.61581 -0.00004 0.00000 0.00089 0.00087 1.61669 A34 1.94558 -0.00011 0.00000 -0.00058 -0.00058 1.94499 A35 1.77720 0.00000 0.00000 -0.00129 -0.00129 1.77590 D1 3.08522 0.00006 0.00000 0.00807 0.00807 3.09329 D2 -1.03480 0.00000 0.00000 0.00933 0.00933 -1.02547 D3 0.96909 0.00002 0.00000 0.00779 0.00779 0.97688 D4 -1.08718 0.00006 0.00000 0.00871 0.00871 -1.07848 D5 1.07599 0.00001 0.00000 0.00996 0.00996 1.08595 D6 3.07988 0.00003 0.00000 0.00843 0.00843 3.08830 D7 0.98712 0.00005 0.00000 0.00857 0.00857 0.99569 D8 -3.13289 -0.00001 0.00000 0.00982 0.00982 -3.12307 D9 -1.12901 0.00002 0.00000 0.00829 0.00829 -1.12072 D10 2.64521 -0.00011 0.00000 0.00347 0.00347 2.64867 D11 0.74209 -0.00005 0.00000 0.00605 0.00605 0.74814 D12 -1.62319 0.00003 0.00000 0.00811 0.00811 -1.61508 D13 -1.43931 -0.00004 0.00000 0.00589 0.00589 -1.43342 D14 2.94075 0.00001 0.00000 0.00848 0.00848 2.94923 D15 0.57548 0.00009 0.00000 0.01054 0.01054 0.58601 D16 0.57427 -0.00005 0.00000 0.00520 0.00520 0.57947 D17 -1.32885 0.00001 0.00000 0.00779 0.00779 -1.32107 D18 2.58906 0.00009 0.00000 0.00984 0.00984 2.59890 D19 -3.00359 -0.00001 0.00000 -0.00035 -0.00035 -3.00394 D20 1.15060 -0.00010 0.00000 -0.00170 -0.00170 1.14890 D21 -0.82558 0.00001 0.00000 -0.00036 -0.00036 -0.82594 D22 -0.22897 -0.00004 0.00000 -0.01296 -0.01296 -0.24193 D23 1.86293 -0.00002 0.00000 -0.01343 -0.01343 1.84950 D24 -2.30832 -0.00012 0.00000 -0.01514 -0.01514 -2.32346 D25 2.65089 -0.00001 0.00000 0.00002 0.00001 2.65091 D26 0.65563 -0.00002 0.00000 0.00005 0.00004 0.65567 D27 -1.50058 -0.00002 0.00000 0.00003 0.00003 -1.50055 D28 0.96679 0.00006 0.00000 0.00189 0.00190 0.96869 D29 -1.02847 0.00004 0.00000 0.00192 0.00193 -1.02655 D30 3.09851 0.00004 0.00000 0.00191 0.00191 3.10042 D31 -1.20253 -0.00001 0.00000 -0.00041 -0.00041 -1.20294 D32 3.08539 -0.00002 0.00000 -0.00038 -0.00038 3.08501 D33 0.92919 -0.00002 0.00000 -0.00039 -0.00039 0.92879 D34 -0.80764 0.00009 0.00000 0.01619 0.01619 -0.79145 D35 0.92553 0.00015 0.00000 0.01882 0.01882 0.94435 D36 3.03392 0.00010 0.00000 0.01732 0.01732 3.05124 D37 -0.24061 0.00002 0.00000 0.01291 0.01291 -0.22770 D38 1.05208 0.00000 0.00000 -0.00063 -0.00063 1.05145 D39 3.14118 0.00000 0.00000 -0.00055 -0.00055 3.14063 D40 -1.05684 0.00001 0.00000 -0.00034 -0.00034 -1.05719 D41 -3.11103 0.00001 0.00000 -0.00019 -0.00019 -3.11122 D42 -1.02193 0.00000 0.00000 -0.00012 -0.00012 -1.02205 D43 1.06323 0.00001 0.00000 0.00009 0.00009 1.06332 D44 -1.06687 0.00000 0.00000 -0.00049 -0.00049 -1.06736 D45 1.02224 0.00000 0.00000 -0.00042 -0.00042 1.02182 D46 3.10740 0.00001 0.00000 -0.00021 -0.00021 3.10718 D47 0.62652 -0.00010 0.00000 -0.00518 -0.00518 0.62133 D48 -1.54318 -0.00021 0.00000 -0.06380 -0.06380 -1.60698 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.062637 0.001800 NO RMS Displacement 0.014086 0.001200 NO Predicted change in Energy=-1.781503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348690 -1.464389 1.536591 2 1 0 0.119645 -2.276507 0.982683 3 1 0 0.369653 -1.057071 2.246669 4 1 0 -1.190506 -1.868518 2.097162 5 6 0 -0.830395 -0.371733 0.611867 6 1 0 -1.341853 0.416954 1.164025 7 6 0 0.222852 0.319676 -0.299714 8 1 0 -0.770694 0.538382 -1.144681 9 6 0 1.260090 -0.520960 -1.001701 10 1 0 1.547560 -0.001483 -1.917418 11 1 0 0.763411 -1.442490 -1.307237 12 6 0 2.518460 -0.827589 -0.185533 13 1 0 2.287373 -1.374278 0.726659 14 1 0 3.200089 -1.437071 -0.777472 15 1 0 3.037261 0.087765 0.092794 16 8 0 -1.707092 -0.939351 -0.344251 17 8 0 -1.949225 0.090144 -1.249889 18 1 0 -0.343340 2.909128 -0.020172 19 8 0 0.829089 1.460601 0.165505 20 8 0 -0.116105 2.355471 0.735823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088893 0.000000 3 H 1.089099 1.774031 0.000000 4 H 1.089134 1.767770 1.764907 0.000000 5 C 1.510314 2.160612 2.140649 2.139193 0.000000 6 H 2.159776 3.069788 2.504820 2.473264 1.090182 7 C 2.623273 2.897475 2.898456 3.539885 1.555106 8 H 3.373188 3.638954 3.917539 4.059428 1.979226 9 C 3.149787 2.884500 3.410601 4.174240 2.644995 10 H 4.203099 3.952881 4.454363 5.205735 3.491281 11 H 3.053621 2.520665 3.596364 3.948319 2.714719 12 C 3.404670 3.036183 3.253558 4.477796 3.472532 13 H 2.759155 2.361908 2.467528 3.770701 3.277003 14 H 4.236681 3.645811 4.159470 5.265643 4.394316 15 H 3.994796 3.859297 3.614686 5.071346 3.929292 16 O 2.378757 2.624063 3.322588 2.662838 1.415963 17 O 3.569699 3.855598 4.349622 3.951552 2.220641 18 H 4.642326 5.301970 4.623598 5.294024 3.376499 19 O 3.438402 3.890639 3.298635 4.346619 2.512085 20 O 3.909815 4.644539 3.763517 4.566143 2.821917 6 7 8 9 10 6 H 0.000000 7 C 2.144830 0.000000 8 H 2.381406 1.322473 0.000000 9 C 3.512856 1.508415 2.294936 0.000000 10 H 4.244890 2.115410 2.502574 1.091345 0.000000 11 H 3.741231 2.100603 2.510728 1.090532 1.750347 12 C 4.274601 2.568866 3.688411 1.530897 2.150470 13 H 4.070760 2.860973 4.063490 2.184191 3.069696 14 H 5.275989 3.489750 4.450211 2.157113 2.468044 15 H 4.520237 2.851096 4.029258 2.174121 2.503622 16 O 2.061034 2.304737 1.923857 3.067810 3.734597 17 O 2.510515 2.381897 1.265276 3.276393 3.561109 18 H 2.934328 2.665329 2.658494 3.911508 3.955591 19 O 2.607533 1.373195 2.264151 2.339811 2.644326 20 O 2.333166 2.309046 2.695662 3.631358 3.919528 11 12 13 14 15 11 H 0.000000 12 C 2.171755 0.000000 13 H 2.542409 1.088286 0.000000 14 H 2.493608 1.089256 1.760513 0.000000 15 H 3.077687 1.088344 1.761161 1.763235 0.000000 16 O 2.698866 4.230008 4.158336 4.951347 4.873896 17 O 3.116192 4.683513 4.898983 5.391753 5.164092 18 H 4.670976 4.709596 5.081926 5.658519 4.404693 19 O 3.255952 2.865836 3.236978 3.861004 2.601152 20 O 4.401381 4.233403 4.437095 5.260283 3.936965 16 17 18 19 20 16 O 0.000000 17 O 1.392361 0.000000 18 H 4.095808 3.469545 0.000000 19 O 3.528716 3.405954 1.872778 0.000000 20 O 3.814925 3.526342 0.964210 1.421072 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 -0.289661 -1.508590 1.515183 2 1 0 0.204323 -2.295560 0.947428 3 1 0 0.419462 -1.081374 2.222832 4 1 0 -1.109289 -1.951552 2.079283 5 6 0 -0.823069 -0.425431 0.607829 6 1 0 -1.359244 0.336459 1.173987 7 6 0 0.193018 0.316742 -0.306010 8 1 0 -0.816892 0.505758 -1.138649 9 6 0 1.255041 -0.474813 -1.027720 10 1 0 1.512642 0.065647 -1.940178 11 1 0 0.791605 -1.411629 -1.338949 12 6 0 2.532697 -0.740993 -0.227478 13 1 0 2.332459 -1.306396 0.680591 14 1 0 3.231505 -1.316725 -0.833018 15 1 0 3.018200 0.190819 0.056257 16 8 0 -1.686676 -1.016283 -0.346125 17 8 0 -1.978048 0.012933 -1.237465 18 1 0 -0.470909 2.878790 0.008784 19 8 0 0.758993 1.475288 0.166332 20 8 0 -0.214522 2.326096 0.756111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6709225 1.4092041 1.1026850 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 515.2045787314 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 = 515.1918817944 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts090.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.005204 -0.000269 0.009636 Ang= 1.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 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) = -497.811864313 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7596, 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 -0.000001936 0.000020613 0.000020478 2 1 -0.000004929 0.000013771 -0.000011561 3 1 0.000024322 -0.000001241 -0.000006634 4 1 0.000000957 0.000010196 0.000008274 5 6 -0.000103532 -0.000081421 -0.000117807 6 1 -0.000050018 -0.000037243 0.000053886 7 6 0.000269196 0.000220429 0.000033456 8 1 -0.000056159 0.000042212 -0.000021724 9 6 0.000000493 0.000003702 -0.000017773 10 1 -0.000009530 0.000002011 0.000006603 11 1 -0.000001646 -0.000002909 0.000006918 12 6 -0.000010157 -0.000002129 0.000000759 13 1 -0.000003779 0.000002895 0.000010821 14 1 -0.000003072 -0.000002423 -0.000001076 15 1 0.000004957 -0.000003521 -0.000003597 16 8 0.000090620 -0.000047266 0.000122109 17 8 0.000103960 0.000119573 0.000028426 18 1 -0.000001761 0.000043836 -0.000047886 19 8 -0.000043561 -0.000532909 -0.000191108 20 8 -0.000204426 0.000231825 0.000127436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532909 RMS 0.000104732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361176 RMS 0.000060029 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 --- -0.08959 0.00167 0.00200 0.00294 0.00447 Eigenvalues --- 0.00637 0.01026 0.01232 0.02766 0.02868 Eigenvalues --- 0.03312 0.03456 0.03778 0.04350 0.04441 Eigenvalues --- 0.04526 0.04588 0.04955 0.05936 0.07067 Eigenvalues --- 0.07308 0.09825 0.10714 0.11317 0.11935 Eigenvalues --- 0.12107 0.12809 0.14101 0.14849 0.15600 Eigenvalues --- 0.15958 0.16753 0.17458 0.19547 0.20702 Eigenvalues --- 0.23724 0.25606 0.26490 0.27691 0.28257 Eigenvalues --- 0.29371 0.30235 0.31608 0.32399 0.32947 Eigenvalues --- 0.33082 0.33279 0.33298 0.33365 0.33823 Eigenvalues --- 0.33957 0.34041 0.44959 0.48407 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.72999 0.60575 0.14478 -0.10449 0.08148 R6 D26 A33 D27 A19 1 -0.07437 -0.07037 0.06848 -0.06729 0.06692 RFO step: Lambda0=4.651079639D-08 Lambda=-3.19245782D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246508 RMS(Int)= 0.00001380 Iteration 2 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05771 -0.00001 0.00000 0.00000 0.00000 2.05771 R2 2.05810 0.00001 0.00000 0.00004 0.00004 2.05814 R3 2.05817 0.00000 0.00000 -0.00002 -0.00002 2.05815 R4 2.85408 -0.00002 0.00000 -0.00001 -0.00001 2.85407 R5 2.06014 0.00002 0.00000 0.00015 0.00015 2.06029 R6 2.93872 0.00005 0.00000 0.00048 0.00048 2.93921 R7 2.67578 -0.00014 0.00000 -0.00070 -0.00070 2.67508 R8 2.49911 -0.00004 0.00000 -0.00040 -0.00040 2.49871 R9 2.85049 -0.00001 0.00000 0.00002 0.00002 2.85051 R10 2.59496 -0.00036 0.00000 -0.00133 -0.00133 2.59364 R11 2.39102 -0.00009 0.00000 0.00012 0.00012 2.39114 R12 2.06234 -0.00001 0.00000 -0.00003 -0.00003 2.06232 R13 2.06081 0.00000 0.00000 -0.00001 -0.00001 2.06080 R14 2.89298 -0.00001 0.00000 -0.00002 -0.00002 2.89296 R15 2.05656 0.00001 0.00000 0.00001 0.00001 2.05658 R16 2.05839 0.00000 0.00000 0.00000 0.00000 2.05840 R17 2.05667 0.00000 0.00000 0.00001 0.00001 2.05668 R18 2.63118 0.00008 0.00000 0.00013 0.00013 2.63132 R19 1.82209 0.00006 0.00000 0.00007 0.00007 1.82216 R20 2.68544 0.00034 0.00000 0.00182 0.00182 2.68726 A1 1.90382 0.00000 0.00000 -0.00013 -0.00013 1.90369 A2 1.89390 0.00001 0.00000 0.00016 0.00016 1.89406 A3 1.94475 -0.00003 0.00000 -0.00024 -0.00024 1.94451 A4 1.88915 0.00000 0.00000 0.00006 0.00006 1.88921 A5 1.91664 0.00000 0.00000 -0.00011 -0.00011 1.91652 A6 1.91459 0.00000 0.00000 0.00028 0.00028 1.91487 A7 1.94219 -0.00003 0.00000 -0.00030 -0.00030 1.94188 A8 2.05392 -0.00005 0.00000 -0.00045 -0.00045 2.05346 A9 1.89747 0.00003 0.00000 0.00057 0.00057 1.89803 A10 1.86815 0.00006 0.00000 0.00042 0.00042 1.86857 A11 1.91934 -0.00001 0.00000 -0.00001 -0.00001 1.91933 A12 1.77394 -0.00001 0.00000 -0.00019 -0.00019 1.77375 A13 1.50999 0.00002 0.00000 -0.00020 -0.00020 1.50979 A14 2.08374 -0.00007 0.00000 -0.00065 -0.00065 2.08309 A15 2.05988 0.00002 0.00000 -0.00023 -0.00023 2.05965 A16 1.88749 0.00003 0.00000 0.00060 0.00060 1.88808 A17 1.99405 -0.00006 0.00000 -0.00013 -0.00013 1.99392 A18 1.89349 0.00005 0.00000 0.00056 0.00056 1.89405 A19 2.33826 -0.00005 0.00000 -0.00041 -0.00041 2.33785 A20 1.88215 0.00000 0.00000 -0.00003 -0.00003 1.88211 A21 1.86308 0.00000 0.00000 -0.00013 -0.00013 1.86295 A22 2.01389 0.00000 0.00000 0.00008 0.00008 2.01397 A23 1.86201 0.00000 0.00000 0.00010 0.00010 1.86211 A24 1.90303 0.00001 0.00000 0.00009 0.00009 1.90312 A25 1.93316 0.00000 0.00000 -0.00010 -0.00010 1.93306 A26 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A27 1.91424 0.00000 0.00000 -0.00001 -0.00001 1.91422 A28 1.93876 0.00001 0.00000 0.00008 0.00008 1.93883 A29 1.88315 0.00000 0.00000 0.00002 0.00002 1.88317 A30 1.88532 0.00000 0.00000 -0.00004 -0.00004 1.88527 A31 1.88733 0.00000 0.00000 -0.00004 -0.00004 1.88729 A32 1.82396 -0.00005 0.00000 -0.00045 -0.00045 1.82352 A33 1.61669 0.00004 0.00000 0.00028 0.00028 1.61697 A34 1.94499 0.00012 0.00000 -0.00041 -0.00041 1.94458 A35 1.77590 -0.00001 0.00000 -0.00098 -0.00098 1.77492 D1 3.09329 -0.00001 0.00000 -0.00244 -0.00244 3.09085 D2 -1.02547 0.00001 0.00000 -0.00249 -0.00249 -1.02796 D3 0.97688 -0.00001 0.00000 -0.00260 -0.00260 0.97428 D4 -1.07848 -0.00002 0.00000 -0.00284 -0.00284 -1.08131 D5 1.08595 0.00000 0.00000 -0.00289 -0.00289 1.08306 D6 3.08830 -0.00002 0.00000 -0.00301 -0.00301 3.08530 D7 0.99569 -0.00001 0.00000 -0.00266 -0.00266 0.99302 D8 -3.12307 0.00000 0.00000 -0.00272 -0.00272 -3.12579 D9 -1.12072 -0.00001 0.00000 -0.00283 -0.00283 -1.12355 D10 2.64867 0.00005 0.00000 0.00174 0.00174 2.65041 D11 0.74814 0.00001 0.00000 0.00125 0.00125 0.74939 D12 -1.61508 -0.00001 0.00000 0.00143 0.00143 -1.61365 D13 -1.43342 0.00003 0.00000 0.00134 0.00134 -1.43208 D14 2.94923 -0.00001 0.00000 0.00086 0.00086 2.95009 D15 0.58601 -0.00003 0.00000 0.00104 0.00104 0.58705 D16 0.57947 0.00004 0.00000 0.00140 0.00140 0.58087 D17 -1.32107 0.00000 0.00000 0.00091 0.00092 -1.32015 D18 2.59890 -0.00002 0.00000 0.00110 0.00110 2.60000 D19 -3.00394 0.00003 0.00000 -0.00057 -0.00057 -3.00451 D20 1.14890 0.00005 0.00000 -0.00055 -0.00055 1.14835 D21 -0.82594 -0.00001 0.00000 -0.00093 -0.00093 -0.82687 D22 -0.24193 0.00003 0.00000 -0.00160 -0.00160 -0.24353 D23 1.84950 -0.00003 0.00000 -0.00229 -0.00229 1.84721 D24 -2.32346 0.00001 0.00000 -0.00122 -0.00122 -2.32469 D25 2.65091 0.00000 0.00000 -0.00082 -0.00082 2.65008 D26 0.65567 0.00000 0.00000 -0.00086 -0.00086 0.65481 D27 -1.50055 0.00001 0.00000 -0.00068 -0.00068 -1.50122 D28 0.96869 -0.00002 0.00000 -0.00068 -0.00068 0.96801 D29 -1.02655 -0.00002 0.00000 -0.00071 -0.00071 -1.02726 D30 3.10042 -0.00001 0.00000 -0.00054 -0.00054 3.09989 D31 -1.20294 0.00001 0.00000 -0.00125 -0.00125 -1.20419 D32 3.08501 0.00001 0.00000 -0.00128 -0.00128 3.08373 D33 0.92879 0.00002 0.00000 -0.00110 -0.00110 0.92769 D34 -0.79145 -0.00008 0.00000 -0.00574 -0.00574 -0.79719 D35 0.94435 -0.00008 0.00000 -0.00620 -0.00620 0.93815 D36 3.05124 -0.00005 0.00000 -0.00511 -0.00511 3.04613 D37 -0.22770 -0.00004 0.00000 0.00115 0.00115 -0.22655 D38 1.05145 -0.00001 0.00000 -0.00216 -0.00216 1.04930 D39 3.14063 -0.00001 0.00000 -0.00215 -0.00215 3.13848 D40 -1.05719 -0.00001 0.00000 -0.00216 -0.00216 -1.05935 D41 -3.11122 0.00000 0.00000 -0.00208 -0.00208 -3.11330 D42 -1.02205 0.00000 0.00000 -0.00207 -0.00207 -1.02411 D43 1.06332 0.00000 0.00000 -0.00208 -0.00208 1.06124 D44 -1.06736 0.00000 0.00000 -0.00196 -0.00196 -1.06932 D45 1.02182 0.00000 0.00000 -0.00195 -0.00195 1.01986 D46 3.10718 0.00000 0.00000 -0.00196 -0.00196 3.10522 D47 0.62133 0.00006 0.00000 0.00025 0.00025 0.62159 D48 -1.60698 -0.00003 0.00000 -0.00819 -0.00819 -1.61516 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.013630 0.001800 NO RMS Displacement 0.002463 0.001200 NO Predicted change in Energy=-1.572974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348294 -1.465602 1.536285 2 1 0 0.119152 -2.277847 0.981811 3 1 0 0.371344 -1.058120 2.244989 4 1 0 -1.189206 -1.869455 2.098394 5 6 0 -0.831047 -0.373184 0.611832 6 1 0 -1.343802 0.414459 1.164433 7 6 0 0.222373 0.319803 -0.298785 8 1 0 -0.771165 0.539634 -1.143137 9 6 0 1.259683 -0.520448 -1.001150 10 1 0 1.546893 -0.000649 -1.916750 11 1 0 0.763029 -1.441960 -1.306769 12 6 0 2.518181 -0.827275 -0.185273 13 1 0 2.287033 -1.372471 0.727806 14 1 0 3.198832 -1.438276 -0.776772 15 1 0 3.038160 0.087874 0.091545 16 8 0 -1.706246 -0.940722 -0.345160 17 8 0 -1.949151 0.090009 -1.249294 18 1 0 -0.336128 2.914432 -0.023387 19 8 0 0.827808 1.459628 0.168105 20 8 0 -0.119866 2.356850 0.732987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088893 0.000000 3 H 1.089120 1.773965 0.000000 4 H 1.089126 1.767864 1.764956 0.000000 5 C 1.510311 2.160440 2.140580 2.139385 0.000000 6 H 2.159615 3.069543 2.505557 2.472336 1.090260 7 C 2.623131 2.897993 2.896834 3.540039 1.555362 8 H 3.373291 3.639542 3.916317 4.060295 1.979076 9 C 3.149203 2.884682 3.408174 4.174212 2.644721 10 H 4.202532 3.952939 4.451992 5.205771 3.491004 11 H 3.052631 2.520096 3.593846 3.948305 2.713741 12 C 3.404101 3.036706 3.250903 4.477275 3.472593 13 H 2.758126 2.363034 2.463843 3.769581 3.276346 14 H 4.234747 3.644437 4.155748 5.263779 4.393469 15 H 3.996077 3.861322 3.614212 5.072396 3.931162 16 O 2.378942 2.623134 3.322504 2.664739 1.415594 17 O 3.569610 3.855184 4.348897 3.952724 2.220021 18 H 4.649454 5.308245 4.628954 5.302384 3.384800 19 O 3.436874 3.890119 3.295582 4.344784 2.511552 20 O 3.912622 4.647522 3.766890 4.568312 2.823747 6 7 8 9 10 6 H 0.000000 7 C 2.145430 0.000000 8 H 2.380853 1.322261 0.000000 9 C 3.513109 1.508427 2.295273 0.000000 10 H 4.245247 2.115385 2.502754 1.091332 0.000000 11 H 3.740570 2.100512 2.511422 1.090529 1.750399 12 C 4.275339 2.568931 3.688596 1.530887 2.150517 13 H 4.070224 2.860157 4.063145 2.184188 3.069752 14 H 5.276024 3.489788 4.450531 2.157093 2.468851 15 H 4.523200 2.852158 4.029824 2.174171 2.502991 16 O 2.060764 2.304484 1.924214 3.066543 3.733168 17 O 2.509539 2.381552 1.265339 3.275798 3.560343 18 H 2.945538 2.668308 2.661346 3.911654 3.953263 19 O 2.607861 1.372493 2.263285 2.339738 2.645016 20 O 2.336033 2.308948 2.691897 3.631698 3.918800 11 12 13 14 15 11 H 0.000000 12 C 2.171670 0.000000 13 H 2.543013 1.088293 0.000000 14 H 2.492799 1.089256 1.760529 0.000000 15 H 3.077645 1.088349 1.761143 1.763214 0.000000 16 O 2.696896 4.228973 4.157395 4.949105 4.874229 17 O 3.115470 4.683012 4.898267 5.390794 5.164409 18 H 4.672619 4.708891 5.081614 5.657703 4.403233 19 O 3.255558 2.865687 3.234715 3.861657 2.602542 20 O 4.401258 4.235699 4.438583 5.262710 3.941171 16 17 18 19 20 16 O 0.000000 17 O 1.392432 0.000000 18 H 4.104020 3.475925 0.000000 19 O 3.527966 3.405345 1.872931 0.000000 20 O 3.814838 3.523392 0.964246 1.422036 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 -0.286215 -1.511098 1.513740 2 1 0 0.207886 -2.297081 0.944721 3 1 0 0.423725 -1.083159 2.220166 4 1 0 -1.104166 -1.955372 2.079224 5 6 0 -0.822427 -0.428309 0.607602 6 1 0 -1.360821 0.331278 1.174899 7 6 0 0.192501 0.317591 -0.304925 8 1 0 -0.817903 0.506893 -1.136564 9 6 0 1.255552 -0.471495 -1.027846 10 1 0 1.511894 0.070333 -1.939831 11 1 0 0.793421 -1.408724 -1.339759 12 6 0 2.533906 -0.736624 -0.228389 13 1 0 2.334578 -1.301520 0.680205 14 1 0 3.232494 -1.312453 -0.834090 15 1 0 3.019297 0.195535 0.054416 16 8 0 -1.683913 -1.019536 -0.347489 17 8 0 -1.977777 0.011115 -1.236460 18 1 0 -0.467620 2.883973 0.007795 19 8 0 0.756171 1.475444 0.169827 20 8 0 -0.221067 2.326715 0.755086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6704019 1.4101048 1.1025026 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 515.2122828200 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 = 515.1995875652 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts090.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000367 0.000007 -0.000929 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 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) = -497.811865723 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7596, 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 0.000001083 -0.000001803 0.000001325 2 1 -0.000001969 -0.000002457 0.000000105 3 1 -0.000003393 -0.000001936 0.000000244 4 1 0.000000113 0.000001075 0.000001470 5 6 0.000019736 0.000005393 0.000017934 6 1 -0.000000566 -0.000000473 0.000004342 7 6 -0.000020975 -0.000005785 -0.000004154 8 1 0.000005547 -0.000032160 -0.000016989 9 6 0.000005263 0.000006718 0.000003442 10 1 0.000000906 -0.000001102 -0.000001526 11 1 0.000000211 0.000000988 -0.000000314 12 6 0.000001812 -0.000001364 -0.000000114 13 1 0.000003474 -0.000000030 -0.000003564 14 1 0.000001407 0.000001551 -0.000000871 15 1 -0.000001094 0.000001584 0.000001059 16 8 -0.000012296 0.000009806 -0.000016334 17 8 -0.000015530 0.000005642 0.000001251 18 1 0.000005318 -0.000010932 0.000006175 19 8 -0.000055240 0.000094024 0.000057538 20 8 0.000066192 -0.000068738 -0.000051020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094024 RMS 0.000022604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116048 RMS 0.000013044 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08977 0.00173 0.00206 0.00304 0.00450 Eigenvalues --- 0.00618 0.00978 0.01223 0.02773 0.02868 Eigenvalues --- 0.03313 0.03457 0.03778 0.04350 0.04441 Eigenvalues --- 0.04525 0.04588 0.04953 0.05936 0.07071 Eigenvalues --- 0.07309 0.09826 0.10714 0.11316 0.11936 Eigenvalues --- 0.12108 0.12819 0.14101 0.14852 0.15606 Eigenvalues --- 0.15965 0.16773 0.17519 0.19548 0.20712 Eigenvalues --- 0.23740 0.25611 0.26496 0.27718 0.28260 Eigenvalues --- 0.29409 0.30259 0.31731 0.32403 0.32947 Eigenvalues --- 0.33082 0.33279 0.33299 0.33365 0.33822 Eigenvalues --- 0.33957 0.34042 0.44997 0.48410 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.72973 -0.60593 -0.14478 0.10461 -0.08189 R6 D26 A33 D27 A19 1 0.07425 0.07052 -0.06856 0.06751 -0.06685 RFO step: Lambda0=8.282916020D-12 Lambda=-1.40635313D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061210 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05771 0.00000 0.00000 0.00001 0.00001 2.05772 R2 2.05814 0.00000 0.00000 -0.00001 -0.00001 2.05813 R3 2.05815 0.00000 0.00000 0.00000 0.00000 2.05815 R4 2.85407 0.00000 0.00000 0.00001 0.00001 2.85408 R5 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 R6 2.93921 0.00001 0.00000 -0.00001 -0.00001 2.93920 R7 2.67508 0.00002 0.00000 0.00012 0.00012 2.67520 R8 2.49871 0.00001 0.00000 0.00004 0.00004 2.49875 R9 2.85051 0.00000 0.00000 -0.00002 -0.00002 2.85049 R10 2.59364 0.00002 0.00000 0.00017 0.00017 2.59380 R11 2.39114 0.00000 0.00000 -0.00001 -0.00001 2.39113 R12 2.06232 0.00000 0.00000 0.00001 0.00001 2.06232 R13 2.06080 0.00000 0.00000 0.00001 0.00001 2.06081 R14 2.89296 0.00000 0.00000 0.00001 0.00001 2.89296 R15 2.05658 0.00000 0.00000 0.00000 0.00000 2.05657 R16 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R17 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R18 2.63132 0.00000 0.00000 -0.00004 -0.00004 2.63128 R19 1.82216 -0.00001 0.00000 -0.00002 -0.00002 1.82214 R20 2.68726 -0.00012 0.00000 -0.00049 -0.00049 2.68677 A1 1.90369 0.00000 0.00000 0.00002 0.00002 1.90371 A2 1.89406 0.00000 0.00000 0.00001 0.00001 1.89407 A3 1.94451 0.00000 0.00000 0.00001 0.00001 1.94451 A4 1.88921 0.00000 0.00000 -0.00004 -0.00004 1.88917 A5 1.91652 0.00000 0.00000 0.00002 0.00002 1.91655 A6 1.91487 0.00000 0.00000 -0.00002 -0.00002 1.91485 A7 1.94188 0.00000 0.00000 -0.00001 -0.00001 1.94188 A8 2.05346 0.00001 0.00000 0.00004 0.00004 2.05350 A9 1.89803 0.00000 0.00000 -0.00007 -0.00007 1.89796 A10 1.86857 0.00000 0.00000 -0.00003 -0.00003 1.86854 A11 1.91933 0.00000 0.00000 -0.00002 -0.00002 1.91931 A12 1.77375 -0.00001 0.00000 0.00010 0.00010 1.77385 A13 1.50979 0.00000 0.00000 0.00010 0.00010 1.50988 A14 2.08309 0.00002 0.00000 0.00019 0.00019 2.08328 A15 2.05965 -0.00001 0.00000 -0.00015 -0.00015 2.05951 A16 1.88808 -0.00001 0.00000 0.00001 0.00001 1.88809 A17 1.99392 0.00001 0.00000 -0.00009 -0.00009 1.99383 A18 1.89405 -0.00001 0.00000 -0.00004 -0.00004 1.89401 A19 2.33785 0.00001 0.00000 0.00012 0.00012 2.33797 A20 1.88211 0.00000 0.00000 -0.00004 -0.00004 1.88208 A21 1.86295 0.00000 0.00000 0.00005 0.00005 1.86299 A22 2.01397 0.00001 0.00000 0.00005 0.00005 2.01402 A23 1.86211 0.00000 0.00000 -0.00003 -0.00003 1.86209 A24 1.90312 0.00000 0.00000 -0.00002 -0.00002 1.90310 A25 1.93306 0.00000 0.00000 -0.00001 -0.00001 1.93305 A26 1.95297 0.00000 0.00000 0.00000 0.00000 1.95298 A27 1.91422 0.00000 0.00000 -0.00001 -0.00001 1.91422 A28 1.93883 0.00000 0.00000 -0.00002 -0.00002 1.93882 A29 1.88317 0.00000 0.00000 -0.00001 -0.00001 1.88316 A30 1.88527 0.00000 0.00000 0.00002 0.00002 1.88530 A31 1.88729 0.00000 0.00000 0.00000 0.00000 1.88729 A32 1.82352 0.00001 0.00000 0.00007 0.00007 1.82359 A33 1.61697 -0.00001 0.00000 -0.00011 -0.00011 1.61686 A34 1.94458 -0.00002 0.00000 0.00003 0.00003 1.94462 A35 1.77492 -0.00001 0.00000 0.00016 0.00016 1.77508 D1 3.09085 0.00000 0.00000 -0.00022 -0.00022 3.09063 D2 -1.02796 0.00000 0.00000 -0.00024 -0.00024 -1.02820 D3 0.97428 0.00000 0.00000 -0.00014 -0.00014 0.97414 D4 -1.08131 0.00000 0.00000 -0.00018 -0.00018 -1.08149 D5 1.08306 0.00000 0.00000 -0.00020 -0.00020 1.08286 D6 3.08530 0.00000 0.00000 -0.00010 -0.00010 3.08520 D7 0.99302 0.00000 0.00000 -0.00022 -0.00022 0.99280 D8 -3.12579 0.00000 0.00000 -0.00024 -0.00024 -3.12603 D9 -1.12355 0.00000 0.00000 -0.00014 -0.00014 -1.12369 D10 2.65041 -0.00001 0.00000 -0.00072 -0.00072 2.64969 D11 0.74939 0.00000 0.00000 -0.00081 -0.00081 0.74858 D12 -1.61365 0.00000 0.00000 -0.00080 -0.00080 -1.61445 D13 -1.43208 -0.00001 0.00000 -0.00073 -0.00073 -1.43280 D14 2.95009 0.00000 0.00000 -0.00082 -0.00082 2.94927 D15 0.58705 0.00000 0.00000 -0.00081 -0.00081 0.58624 D16 0.58087 -0.00001 0.00000 -0.00072 -0.00072 0.58015 D17 -1.32015 0.00000 0.00000 -0.00081 -0.00081 -1.32097 D18 2.60000 0.00000 0.00000 -0.00080 -0.00080 2.59920 D19 -3.00451 -0.00001 0.00000 0.00020 0.00020 -3.00430 D20 1.14835 0.00000 0.00000 0.00027 0.00027 1.14862 D21 -0.82687 0.00000 0.00000 0.00027 0.00027 -0.82660 D22 -0.24353 0.00000 0.00000 0.00130 0.00130 -0.24223 D23 1.84721 0.00002 0.00000 0.00154 0.00154 1.84875 D24 -2.32469 0.00001 0.00000 0.00143 0.00143 -2.32325 D25 2.65008 0.00000 0.00000 0.00019 0.00019 2.65027 D26 0.65481 0.00000 0.00000 0.00021 0.00021 0.65502 D27 -1.50122 0.00000 0.00000 0.00016 0.00016 -1.50106 D28 0.96801 0.00000 0.00000 -0.00001 -0.00001 0.96800 D29 -1.02726 0.00000 0.00000 0.00001 0.00001 -1.02725 D30 3.09989 0.00000 0.00000 -0.00004 -0.00004 3.09985 D31 -1.20419 0.00000 0.00000 0.00012 0.00012 -1.20407 D32 3.08373 0.00000 0.00000 0.00015 0.00015 3.08387 D33 0.92769 0.00000 0.00000 0.00009 0.00009 0.92778 D34 -0.79719 0.00000 0.00000 -0.00008 -0.00008 -0.79727 D35 0.93815 0.00000 0.00000 -0.00010 -0.00010 0.93805 D36 3.04613 -0.00001 0.00000 -0.00018 -0.00018 3.04595 D37 -0.22655 0.00000 0.00000 -0.00120 -0.00120 -0.22775 D38 1.04930 0.00000 0.00000 0.00048 0.00048 1.04978 D39 3.13848 0.00000 0.00000 0.00048 0.00048 3.13896 D40 -1.05935 0.00000 0.00000 0.00046 0.00046 -1.05888 D41 -3.11330 0.00000 0.00000 0.00045 0.00045 -3.11285 D42 -1.02411 0.00000 0.00000 0.00044 0.00044 -1.02367 D43 1.06124 0.00000 0.00000 0.00043 0.00043 1.06168 D44 -1.06932 0.00000 0.00000 0.00040 0.00040 -1.06892 D45 1.01986 0.00000 0.00000 0.00039 0.00039 1.02025 D46 3.10522 0.00000 0.00000 0.00038 0.00038 3.10560 D47 0.62159 0.00000 0.00000 0.00030 0.00030 0.62188 D48 -1.61516 0.00000 0.00000 0.00158 0.00158 -1.61358 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001917 0.001800 NO RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-7.031353D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348411 -1.465876 1.536078 2 1 0 0.118240 -2.278333 0.981238 3 1 0 0.371818 -1.058980 2.244512 4 1 0 -1.189300 -1.869276 2.098547 5 6 0 -0.830948 -0.373002 0.612046 6 1 0 -1.343113 0.414764 1.165016 7 6 0 0.222454 0.319721 -0.298785 8 1 0 -0.771049 0.539445 -1.143237 9 6 0 1.259880 -0.520483 -1.001013 10 1 0 1.547097 -0.000684 -1.916615 11 1 0 0.763357 -1.442060 -1.306661 12 6 0 2.518381 -0.827167 -0.185083 13 1 0 2.287306 -1.372751 0.727781 14 1 0 3.199302 -1.437748 -0.776707 15 1 0 3.038019 0.088070 0.092088 16 8 0 -1.706875 -0.939978 -0.344705 17 8 0 -1.949479 0.090859 -1.248768 18 1 0 -0.337142 2.913475 -0.024396 19 8 0 0.827814 1.459750 0.167961 20 8 0 -0.119768 2.356931 0.732413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088897 0.000000 3 H 1.089116 1.773974 0.000000 4 H 1.089127 1.767871 1.764930 0.000000 5 C 1.510315 2.160451 2.140597 2.139378 0.000000 6 H 2.159613 3.069544 2.505638 2.472242 1.090259 7 C 2.623160 2.898138 2.896806 3.540051 1.555356 8 H 3.373228 3.639245 3.916370 4.060300 1.979183 9 C 3.149158 2.884908 3.407648 4.174326 2.644857 10 H 4.202479 3.953083 4.451545 5.205866 3.491110 11 H 3.052501 2.519923 3.593172 3.948523 2.714062 12 C 3.404238 3.037575 3.250292 4.477483 3.472705 13 H 2.758445 2.364141 2.463335 3.769924 3.276644 14 H 4.235096 3.645531 4.155226 5.264327 4.393772 15 H 3.995968 3.862066 3.613486 5.072209 3.930883 16 O 2.378937 2.623045 3.322525 2.664763 1.415657 17 O 3.569623 3.855056 4.348972 3.952786 2.220115 18 H 4.649078 5.307876 4.629359 5.301677 3.383760 19 O 3.437228 3.890781 3.296058 4.344920 2.511510 20 O 3.913056 4.648035 3.767831 4.568485 2.823614 6 7 8 9 10 6 H 0.000000 7 C 2.145401 0.000000 8 H 2.381351 1.322281 0.000000 9 C 3.513109 1.508416 2.295288 0.000000 10 H 4.245275 2.115352 2.502730 1.091335 0.000000 11 H 3.740882 2.100539 2.511469 1.090532 1.750387 12 C 4.275078 2.568961 3.688637 1.530889 2.150505 13 H 4.070175 2.860404 4.063341 2.184192 3.069741 14 H 5.275948 3.489804 4.450543 2.157093 2.468669 15 H 4.522413 2.851990 4.029735 2.174162 2.503120 16 O 2.060803 2.304618 1.924089 3.067304 3.733833 17 O 2.509771 2.381626 1.265332 3.276447 3.560962 18 H 2.944526 2.667583 2.660094 3.911052 3.952616 19 O 2.607496 1.372581 2.263308 2.339766 2.644938 20 O 2.335750 2.308833 2.691744 3.631487 3.918435 11 12 13 14 15 11 H 0.000000 12 C 2.171667 0.000000 13 H 2.542868 1.088291 0.000000 14 H 2.492930 1.089257 1.760524 0.000000 15 H 3.077642 1.088350 1.761157 1.763217 0.000000 16 O 2.698054 4.229775 4.158245 4.950250 4.874596 17 O 3.116517 4.683586 4.898903 5.391608 5.164595 18 H 4.671830 4.708741 5.081853 5.657345 4.403203 19 O 3.255636 2.865772 3.235209 3.861586 2.602358 20 O 4.401144 4.235577 4.438981 5.262438 3.940731 16 17 18 19 20 16 O 0.000000 17 O 1.392412 0.000000 18 H 4.102179 3.473598 0.000000 19 O 3.527914 3.405047 1.872816 0.000000 20 O 3.814277 3.522500 0.964237 1.421777 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 -0.285600 -1.512556 1.512588 2 1 0 0.208170 -2.298194 0.942797 3 1 0 0.424668 -1.085210 2.219035 4 1 0 -1.103358 -1.957135 2.078114 5 6 0 -0.822102 -0.429068 0.607452 6 1 0 -1.360352 0.330054 1.175506 7 6 0 0.192500 0.317626 -0.304779 8 1 0 -0.817896 0.506773 -1.136494 9 6 0 1.256139 -0.470437 -1.027929 10 1 0 1.512280 0.072048 -1.939583 11 1 0 0.794659 -1.407788 -1.340450 12 6 0 2.534564 -0.735216 -0.228463 13 1 0 2.335543 -1.301120 0.679568 14 1 0 3.233755 -1.309897 -0.834560 15 1 0 3.019103 0.197104 0.055275 16 8 0 -1.683948 -1.019668 -0.347795 17 8 0 -1.977981 0.011457 -1.236128 18 1 0 -0.470058 2.882575 0.008352 19 8 0 0.755441 1.475703 0.170545 20 8 0 -0.222202 2.326094 0.755781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6706570 1.4100274 1.1023594 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 515.2113039517 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 = 515.1986082134 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts090.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000275 0.000009 -0.000215 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 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) = -497.811865798 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7596, 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 0.000000520 0.000000453 0.000000125 2 1 0.000001750 0.000000883 -0.000000156 3 1 -0.000001628 0.000000300 0.000000803 4 1 0.000000246 -0.000001199 -0.000001274 5 6 -0.000002442 -0.000002904 -0.000004215 6 1 0.000000650 0.000000440 0.000001945 7 6 0.000005849 0.000008654 0.000001532 8 1 0.000003699 -0.000000125 -0.000000784 9 6 0.000001128 -0.000000544 0.000000810 10 1 0.000000046 -0.000000689 0.000000180 11 1 -0.000000746 0.000000355 0.000000694 12 6 -0.000000443 0.000000028 -0.000000283 13 1 -0.000000479 -0.000001034 -0.000000344 14 1 0.000000450 0.000001313 -0.000000101 15 1 -0.000000725 0.000000196 0.000000858 16 8 0.000001122 0.000003385 0.000003218 17 8 0.000000778 -0.000001127 0.000002444 18 1 -0.000001625 0.000000857 -0.000000871 19 8 0.000005972 -0.000023516 -0.000015497 20 8 -0.000014125 0.000014274 0.000010917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023516 RMS 0.000005113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023722 RMS 0.000002853 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08995 0.00075 0.00183 0.00325 0.00485 Eigenvalues --- 0.00618 0.00992 0.01225 0.02774 0.02867 Eigenvalues --- 0.03314 0.03457 0.03778 0.04351 0.04442 Eigenvalues --- 0.04525 0.04588 0.04954 0.05936 0.07073 Eigenvalues --- 0.07309 0.09829 0.10715 0.11317 0.11936 Eigenvalues --- 0.12109 0.12827 0.14101 0.14853 0.15610 Eigenvalues --- 0.15971 0.16777 0.17545 0.19549 0.20715 Eigenvalues --- 0.23746 0.25624 0.26501 0.27720 0.28261 Eigenvalues --- 0.29418 0.30262 0.31806 0.32409 0.32947 Eigenvalues --- 0.33082 0.33279 0.33301 0.33366 0.33823 Eigenvalues --- 0.33961 0.34043 0.45034 0.48406 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.72957 -0.60593 -0.14480 0.10470 -0.08274 R6 D26 A33 D27 D25 1 0.07415 0.07073 -0.06869 0.06768 0.06669 RFO step: Lambda0=3.453039243D-11 Lambda=-3.09234880D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077746 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05772 0.00000 0.00000 0.00000 0.00000 2.05771 R2 2.05813 0.00000 0.00000 0.00000 0.00000 2.05813 R3 2.05815 0.00000 0.00000 0.00000 0.00000 2.05815 R4 2.85408 0.00000 0.00000 0.00000 0.00000 2.85408 R5 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 R6 2.93920 0.00000 0.00000 0.00001 0.00001 2.93921 R7 2.67520 -0.00001 0.00000 -0.00003 -0.00003 2.67518 R8 2.49875 0.00000 0.00000 -0.00003 -0.00003 2.49871 R9 2.85049 0.00000 0.00000 0.00000 0.00000 2.85049 R10 2.59380 -0.00001 0.00000 -0.00006 -0.00006 2.59374 R11 2.39113 0.00000 0.00000 -0.00004 -0.00004 2.39109 R12 2.06232 0.00000 0.00000 -0.00001 -0.00001 2.06232 R13 2.06081 0.00000 0.00000 0.00001 0.00001 2.06081 R14 2.89296 0.00000 0.00000 0.00000 0.00000 2.89296 R15 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 R16 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R17 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R18 2.63128 0.00000 0.00000 -0.00002 -0.00002 2.63126 R19 1.82214 0.00000 0.00000 0.00003 0.00003 1.82218 R20 2.68677 0.00002 0.00000 0.00020 0.00020 2.68697 A1 1.90371 0.00000 0.00000 0.00002 0.00002 1.90372 A2 1.89407 0.00000 0.00000 -0.00003 -0.00003 1.89404 A3 1.94451 0.00000 0.00000 0.00003 0.00003 1.94455 A4 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A5 1.91655 0.00000 0.00000 0.00002 0.00002 1.91657 A6 1.91485 0.00000 0.00000 -0.00004 -0.00004 1.91481 A7 1.94188 0.00000 0.00000 -0.00003 -0.00003 1.94185 A8 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 A9 1.89796 0.00000 0.00000 -0.00007 -0.00007 1.89790 A10 1.86854 0.00000 0.00000 -0.00002 -0.00002 1.86852 A11 1.91931 0.00000 0.00000 0.00004 0.00004 1.91935 A12 1.77385 0.00000 0.00000 0.00008 0.00008 1.77393 A13 1.50988 0.00000 0.00000 0.00009 0.00009 1.50997 A14 2.08328 0.00000 0.00000 0.00005 0.00005 2.08333 A15 2.05951 0.00000 0.00000 0.00006 0.00006 2.05956 A16 1.88809 0.00000 0.00000 0.00004 0.00004 1.88814 A17 1.99383 0.00000 0.00000 -0.00027 -0.00027 1.99356 A18 1.89401 0.00000 0.00000 0.00000 0.00000 1.89401 A19 2.33797 0.00000 0.00000 0.00004 0.00004 2.33801 A20 1.88208 0.00000 0.00000 0.00000 0.00000 1.88207 A21 1.86299 0.00000 0.00000 -0.00001 -0.00001 1.86298 A22 2.01402 0.00000 0.00000 -0.00001 -0.00001 2.01401 A23 1.86209 0.00000 0.00000 0.00001 0.00001 1.86209 A24 1.90310 0.00000 0.00000 0.00001 0.00001 1.90310 A25 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A26 1.95298 0.00000 0.00000 -0.00001 -0.00001 1.95297 A27 1.91422 0.00000 0.00000 0.00000 0.00000 1.91421 A28 1.93882 0.00000 0.00000 0.00000 0.00000 1.93881 A29 1.88316 0.00000 0.00000 0.00000 0.00000 1.88316 A30 1.88530 0.00000 0.00000 0.00002 0.00002 1.88532 A31 1.88729 0.00000 0.00000 -0.00001 -0.00001 1.88729 A32 1.82359 0.00000 0.00000 0.00003 0.00003 1.82362 A33 1.61686 0.00000 0.00000 -0.00004 -0.00004 1.61682 A34 1.94462 0.00000 0.00000 0.00009 0.00009 1.94471 A35 1.77508 0.00000 0.00000 0.00008 0.00008 1.77517 D1 3.09063 0.00000 0.00000 0.00065 0.00065 3.09128 D2 -1.02820 0.00000 0.00000 0.00060 0.00060 -1.02760 D3 0.97414 0.00000 0.00000 0.00066 0.00066 0.97480 D4 -1.08149 0.00000 0.00000 0.00071 0.00071 -1.08078 D5 1.08286 0.00000 0.00000 0.00066 0.00066 1.08352 D6 3.08520 0.00000 0.00000 0.00072 0.00072 3.08592 D7 0.99280 0.00000 0.00000 0.00070 0.00070 0.99350 D8 -3.12603 0.00000 0.00000 0.00064 0.00064 -3.12538 D9 -1.12369 0.00000 0.00000 0.00071 0.00071 -1.12299 D10 2.64969 0.00000 0.00000 -0.00053 -0.00053 2.64916 D11 0.74858 0.00000 0.00000 -0.00064 -0.00064 0.74794 D12 -1.61445 0.00000 0.00000 -0.00078 -0.00078 -1.61523 D13 -1.43280 0.00000 0.00000 -0.00058 -0.00058 -1.43339 D14 2.94927 0.00000 0.00000 -0.00069 -0.00069 2.94858 D15 0.58624 0.00000 0.00000 -0.00083 -0.00083 0.58541 D16 0.58015 0.00000 0.00000 -0.00051 -0.00051 0.57964 D17 -1.32097 0.00000 0.00000 -0.00062 -0.00062 -1.32158 D18 2.59920 0.00000 0.00000 -0.00076 -0.00076 2.59844 D19 -3.00430 0.00000 0.00000 0.00020 0.00020 -3.00410 D20 1.14862 0.00000 0.00000 0.00025 0.00025 1.14887 D21 -0.82660 0.00000 0.00000 0.00022 0.00022 -0.82637 D22 -0.24223 0.00000 0.00000 0.00094 0.00094 -0.24129 D23 1.84875 0.00000 0.00000 0.00103 0.00103 1.84978 D24 -2.32325 0.00000 0.00000 0.00088 0.00088 -2.32237 D25 2.65027 0.00000 0.00000 0.00040 0.00040 2.65067 D26 0.65502 0.00000 0.00000 0.00040 0.00040 0.65542 D27 -1.50106 0.00000 0.00000 0.00040 0.00040 -1.50066 D28 0.96800 0.00000 0.00000 0.00025 0.00025 0.96825 D29 -1.02725 0.00000 0.00000 0.00024 0.00024 -1.02700 D30 3.09985 0.00000 0.00000 0.00025 0.00025 3.10010 D31 -1.20407 0.00000 0.00000 0.00055 0.00055 -1.20351 D32 3.08387 0.00000 0.00000 0.00055 0.00055 3.08442 D33 0.92778 0.00000 0.00000 0.00055 0.00055 0.92834 D34 -0.79727 0.00000 0.00000 0.00033 0.00033 -0.79694 D35 0.93805 0.00000 0.00000 0.00031 0.00031 0.93836 D36 3.04595 0.00000 0.00000 0.00019 0.00019 3.04614 D37 -0.22775 0.00000 0.00000 -0.00084 -0.00084 -0.22859 D38 1.04978 0.00000 0.00000 0.00120 0.00120 1.05098 D39 3.13896 0.00000 0.00000 0.00119 0.00119 3.14014 D40 -1.05888 0.00000 0.00000 0.00118 0.00118 -1.05770 D41 -3.11285 0.00000 0.00000 0.00119 0.00119 -3.11166 D42 -1.02367 0.00000 0.00000 0.00118 0.00118 -1.02249 D43 1.06168 0.00000 0.00000 0.00117 0.00117 1.06285 D44 -1.06892 0.00000 0.00000 0.00121 0.00121 -1.06771 D45 1.02025 0.00000 0.00000 0.00120 0.00120 1.02145 D46 3.10560 0.00000 0.00000 0.00119 0.00119 3.10679 D47 0.62188 0.00000 0.00000 0.00021 0.00021 0.62209 D48 -1.61358 0.00000 0.00000 0.00275 0.00275 -1.61083 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003920 0.001800 NO RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-1.544450D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348256 -1.465894 1.535932 2 1 0 0.118419 -2.278177 0.980861 3 1 0 0.371891 -1.059281 2.244608 4 1 0 -1.189232 -1.869477 2.098141 5 6 0 -0.830697 -0.372672 0.612261 6 1 0 -1.342299 0.415212 1.165586 7 6 0 0.222643 0.319800 -0.298840 8 1 0 -0.770866 0.539497 -1.143263 9 6 0 1.260024 -0.520541 -1.000967 10 1 0 1.547447 -0.000743 -1.916503 11 1 0 0.763385 -1.442024 -1.306721 12 6 0 2.518358 -0.827468 -0.184874 13 1 0 2.287183 -1.374100 0.727335 14 1 0 3.199789 -1.437123 -0.776864 15 1 0 3.037464 0.087731 0.093419 16 8 0 -1.707238 -0.939205 -0.344169 17 8 0 -1.949630 0.091703 -1.248193 18 1 0 -0.339217 2.912093 -0.025463 19 8 0 0.827963 1.460012 0.167409 20 8 0 -0.119548 2.357336 0.732017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088895 0.000000 3 H 1.089114 1.773982 0.000000 4 H 1.089128 1.767852 1.764930 0.000000 5 C 1.510315 2.160472 2.140609 2.139349 0.000000 6 H 2.159593 3.069555 2.505368 2.472427 1.090259 7 C 2.623169 2.897927 2.897114 3.540035 1.555361 8 H 3.373171 3.638959 3.916588 4.060159 1.979267 9 C 3.148986 2.884474 3.407753 4.174082 2.644898 10 H 4.202340 3.952663 4.451660 5.205665 3.491210 11 H 3.052374 2.519557 3.593285 3.948229 2.714241 12 C 3.403857 3.036973 3.250145 4.477072 3.472526 13 H 2.758223 2.363296 2.463651 3.769612 3.276779 14 H 4.235383 3.645793 4.155606 5.264607 4.394035 15 H 3.994708 3.860816 3.612275 5.070950 3.929865 16 O 2.378868 2.623276 3.322494 2.664323 1.415642 17 O 3.569574 3.855106 4.349010 3.952517 2.220123 18 H 4.648098 5.306696 4.629332 5.300532 3.382000 19 O 3.437626 3.890914 3.296906 4.345377 2.511529 20 O 3.913525 4.648283 3.768649 4.569078 2.823653 6 7 8 9 10 6 H 0.000000 7 C 2.145388 0.000000 8 H 2.381757 1.322263 0.000000 9 C 3.513072 1.508414 2.295309 0.000000 10 H 4.245341 2.115345 2.502866 1.091333 0.000000 11 H 3.741061 2.100535 2.511389 1.090536 1.750394 12 C 4.274655 2.568953 3.688645 1.530888 2.150507 13 H 4.070239 2.860884 4.063577 2.184181 3.069722 14 H 5.275871 3.489797 4.450548 2.157089 2.468238 15 H 4.520964 2.851480 4.029498 2.174159 2.503550 16 O 2.060822 2.304689 1.924033 3.067786 3.734424 17 O 2.509948 2.381611 1.265312 3.276865 3.561563 18 H 2.942650 2.666535 2.658009 3.910519 3.952233 19 O 2.607298 1.372547 2.263066 2.339737 2.644646 20 O 2.335583 2.308965 2.691734 3.631615 3.918427 11 12 13 14 15 11 H 0.000000 12 C 2.171670 0.000000 13 H 2.542432 1.088290 0.000000 14 H 2.493358 1.089256 1.760521 0.000000 15 H 3.077658 1.088350 1.761170 1.763213 0.000000 16 O 2.698761 4.230074 4.158444 4.951168 4.874247 17 O 3.117082 4.683849 4.899171 5.392215 5.164402 18 H 4.670728 4.709083 5.082926 5.657283 4.403763 19 O 3.255617 2.866025 3.236515 3.861424 2.602023 20 O 4.401269 4.235825 4.440270 5.262380 3.940259 16 17 18 19 20 16 O 0.000000 17 O 1.392403 0.000000 18 H 4.099458 3.470317 0.000000 19 O 3.527776 3.404589 1.872979 0.000000 20 O 3.813938 3.521864 0.964254 1.421883 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 -0.284071 -1.513835 1.511620 2 1 0 0.210583 -2.298501 0.941262 3 1 0 0.425615 -1.086397 2.218594 4 1 0 -1.101511 -1.959721 2.076577 5 6 0 -0.821510 -0.430102 0.607332 6 1 0 -1.360041 0.328318 1.176058 7 6 0 0.192363 0.317841 -0.304693 8 1 0 -0.818145 0.506333 -1.136392 9 6 0 1.256852 -0.468905 -1.028024 10 1 0 1.512735 0.074306 -1.939316 11 1 0 0.796249 -1.406485 -1.341164 12 6 0 2.535310 -0.733014 -0.228394 13 1 0 2.336716 -1.300619 0.678666 14 1 0 3.235623 -1.305722 -0.835062 15 1 0 3.018340 0.199588 0.056985 16 8 0 -1.683275 -1.020702 -0.347966 17 8 0 -1.978069 0.010641 -1.235779 18 1 0 -0.475082 2.880408 0.008636 19 8 0 0.754007 1.476449 0.170773 20 8 0 -0.224507 2.325684 0.756486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6707202 1.4101281 1.1022623 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 515.2114733555 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 = 515.1987764318 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts090.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000217 0.000005 -0.000456 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 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) = -497.811865796 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7596, 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 -0.000001094 0.000000371 0.000002743 2 1 -0.000002074 -0.000000212 0.000000342 3 1 0.000001309 -0.000000307 -0.000000799 4 1 -0.000000154 0.000000913 0.000000983 5 6 0.000005558 0.000000650 0.000006078 6 1 -0.000002354 0.000000092 -0.000000955 7 6 -0.000001848 -0.000008360 -0.000001071 8 1 -0.000007655 0.000002903 0.000002775 9 6 -0.000001540 0.000000304 -0.000001509 10 1 -0.000000666 0.000001810 0.000000355 11 1 0.000001674 -0.000000153 -0.000001220 12 6 0.000000845 0.000000246 0.000000513 13 1 0.000001984 0.000002840 0.000000239 14 1 -0.000000465 -0.000001394 0.000000699 15 1 0.000001231 0.000000627 -0.000001871 16 8 -0.000001489 -0.000006140 -0.000001892 17 8 -0.000001988 0.000001391 -0.000008737 18 1 0.000003782 -0.000000457 0.000001626 19 8 -0.000021408 0.000038028 0.000024389 20 8 0.000026350 -0.000033150 -0.000022688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038028 RMS 0.000009332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049902 RMS 0.000005534 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09005 0.00158 0.00204 0.00302 0.00441 Eigenvalues --- 0.00591 0.00961 0.01222 0.02772 0.02866 Eigenvalues --- 0.03315 0.03458 0.03778 0.04351 0.04442 Eigenvalues --- 0.04525 0.04588 0.04953 0.05937 0.07074 Eigenvalues --- 0.07310 0.09830 0.10715 0.11319 0.11937 Eigenvalues --- 0.12110 0.12835 0.14101 0.14854 0.15614 Eigenvalues --- 0.15978 0.16774 0.17544 0.19550 0.20716 Eigenvalues --- 0.23741 0.25632 0.26503 0.27712 0.28261 Eigenvalues --- 0.29417 0.30249 0.31869 0.32416 0.32947 Eigenvalues --- 0.33082 0.33279 0.33305 0.33367 0.33824 Eigenvalues --- 0.33970 0.34044 0.45064 0.48403 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 -0.72959 0.60583 0.14469 -0.10456 0.08257 R6 D26 A33 D27 A19 1 -0.07388 -0.07033 0.06875 -0.06721 0.06640 RFO step: Lambda0=1.576763511D-10 Lambda=-4.76652950D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059562 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05771 0.00000 0.00000 0.00000 0.00000 2.05772 R2 2.05813 0.00000 0.00000 0.00000 0.00000 2.05813 R3 2.05815 0.00000 0.00000 0.00000 0.00000 2.05815 R4 2.85408 0.00000 0.00000 0.00000 0.00000 2.85408 R5 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 R6 2.93921 0.00000 0.00000 0.00000 0.00000 2.93920 R7 2.67518 0.00001 0.00000 0.00001 0.00001 2.67519 R8 2.49871 0.00001 0.00000 0.00001 0.00001 2.49873 R9 2.85049 0.00000 0.00000 0.00000 0.00000 2.85049 R10 2.59374 0.00001 0.00000 0.00003 0.00003 2.59376 R11 2.39109 0.00000 0.00000 0.00003 0.00003 2.39112 R12 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 R13 2.06081 0.00000 0.00000 -0.00001 -0.00001 2.06081 R14 2.89296 0.00000 0.00000 0.00000 0.00000 2.89296 R15 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 R16 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R17 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R18 2.63126 0.00001 0.00000 0.00002 0.00002 2.63128 R19 1.82218 0.00000 0.00000 -0.00002 -0.00002 1.82215 R20 2.68697 -0.00005 0.00000 -0.00012 -0.00012 2.68685 A1 1.90372 0.00000 0.00000 -0.00001 -0.00001 1.90371 A2 1.89404 0.00000 0.00000 0.00002 0.00002 1.89405 A3 1.94455 0.00000 0.00000 -0.00002 -0.00002 1.94453 A4 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A5 1.91657 0.00000 0.00000 -0.00001 -0.00001 1.91655 A6 1.91481 0.00000 0.00000 0.00002 0.00002 1.91483 A7 1.94185 0.00000 0.00000 0.00001 0.00001 1.94186 A8 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A9 1.89790 0.00000 0.00000 0.00005 0.00005 1.89794 A10 1.86852 0.00000 0.00000 0.00002 0.00002 1.86854 A11 1.91935 0.00000 0.00000 -0.00003 -0.00003 1.91932 A12 1.77393 0.00000 0.00000 -0.00006 -0.00006 1.77387 A13 1.50997 0.00000 0.00000 -0.00006 -0.00006 1.50991 A14 2.08333 0.00001 0.00000 -0.00004 -0.00004 2.08329 A15 2.05956 0.00000 0.00000 -0.00003 -0.00003 2.05953 A16 1.88814 0.00000 0.00000 -0.00003 -0.00003 1.88810 A17 1.99356 0.00000 0.00000 0.00019 0.00019 1.99375 A18 1.89401 0.00000 0.00000 0.00000 0.00000 1.89401 A19 2.33801 0.00000 0.00000 -0.00003 -0.00003 2.33798 A20 1.88207 0.00000 0.00000 0.00000 0.00000 1.88207 A21 1.86298 0.00000 0.00000 0.00000 0.00000 1.86299 A22 2.01401 0.00000 0.00000 0.00001 0.00001 2.01402 A23 1.86209 0.00000 0.00000 -0.00001 -0.00001 1.86209 A24 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A25 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A26 1.95297 0.00000 0.00000 0.00001 0.00001 1.95298 A27 1.91421 0.00000 0.00000 0.00000 0.00000 1.91422 A28 1.93881 0.00000 0.00000 0.00000 0.00000 1.93882 A29 1.88316 0.00000 0.00000 0.00000 0.00000 1.88316 A30 1.88532 0.00000 0.00000 -0.00002 -0.00002 1.88530 A31 1.88729 0.00000 0.00000 0.00000 0.00000 1.88729 A32 1.82362 0.00000 0.00000 -0.00002 -0.00002 1.82360 A33 1.61682 0.00000 0.00000 0.00003 0.00003 1.61685 A34 1.94471 -0.00001 0.00000 -0.00007 -0.00007 1.94464 A35 1.77517 0.00000 0.00000 -0.00008 -0.00008 1.77509 D1 3.09128 0.00000 0.00000 -0.00032 -0.00032 3.09096 D2 -1.02760 0.00000 0.00000 -0.00028 -0.00028 -1.02788 D3 0.97480 0.00000 0.00000 -0.00033 -0.00033 0.97447 D4 -1.08078 0.00000 0.00000 -0.00035 -0.00035 -1.08114 D5 1.08352 0.00000 0.00000 -0.00031 -0.00031 1.08321 D6 3.08592 0.00000 0.00000 -0.00036 -0.00036 3.08556 D7 0.99350 0.00000 0.00000 -0.00035 -0.00035 0.99315 D8 -3.12538 0.00000 0.00000 -0.00030 -0.00030 -3.12569 D9 -1.12299 0.00000 0.00000 -0.00035 -0.00035 -1.12333 D10 2.64916 0.00000 0.00000 0.00040 0.00040 2.64956 D11 0.74794 0.00000 0.00000 0.00048 0.00048 0.74842 D12 -1.61523 0.00000 0.00000 0.00058 0.00058 -1.61465 D13 -1.43339 0.00000 0.00000 0.00044 0.00044 -1.43295 D14 2.94858 0.00000 0.00000 0.00052 0.00052 2.94909 D15 0.58541 0.00000 0.00000 0.00061 0.00061 0.58602 D16 0.57964 0.00000 0.00000 0.00038 0.00038 0.58003 D17 -1.32158 0.00000 0.00000 0.00046 0.00046 -1.32112 D18 2.59844 0.00000 0.00000 0.00056 0.00056 2.59900 D19 -3.00410 0.00000 0.00000 -0.00014 -0.00014 -3.00424 D20 1.14887 0.00000 0.00000 -0.00017 -0.00017 1.14870 D21 -0.82637 0.00000 0.00000 -0.00015 -0.00015 -0.82653 D22 -0.24129 0.00000 0.00000 -0.00072 -0.00072 -0.24202 D23 1.84978 0.00000 0.00000 -0.00080 -0.00080 1.84898 D24 -2.32237 0.00000 0.00000 -0.00069 -0.00069 -2.32306 D25 2.65067 0.00000 0.00000 -0.00030 -0.00030 2.65037 D26 0.65542 0.00000 0.00000 -0.00030 -0.00030 0.65512 D27 -1.50066 0.00000 0.00000 -0.00030 -0.00030 -1.50097 D28 0.96825 0.00000 0.00000 -0.00019 -0.00019 0.96806 D29 -1.02700 0.00000 0.00000 -0.00018 -0.00018 -1.02719 D30 3.10010 0.00000 0.00000 -0.00019 -0.00019 3.09991 D31 -1.20351 0.00000 0.00000 -0.00041 -0.00041 -1.20392 D32 3.08442 0.00000 0.00000 -0.00040 -0.00040 3.08402 D33 0.92834 0.00000 0.00000 -0.00041 -0.00041 0.92793 D34 -0.79694 0.00000 0.00000 -0.00020 -0.00020 -0.79714 D35 0.93836 0.00000 0.00000 -0.00018 -0.00018 0.93817 D36 3.04614 0.00000 0.00000 -0.00010 -0.00010 3.04604 D37 -0.22859 0.00000 0.00000 0.00066 0.00066 -0.22793 D38 1.05098 0.00000 0.00000 -0.00084 -0.00084 1.05014 D39 3.14014 0.00000 0.00000 -0.00083 -0.00083 3.13931 D40 -1.05770 0.00000 0.00000 -0.00083 -0.00083 -1.05853 D41 -3.11166 0.00000 0.00000 -0.00084 -0.00084 -3.11249 D42 -1.02249 0.00000 0.00000 -0.00083 -0.00083 -1.02332 D43 1.06285 0.00000 0.00000 -0.00082 -0.00082 1.06203 D44 -1.06771 0.00000 0.00000 -0.00085 -0.00085 -1.06856 D45 1.02145 0.00000 0.00000 -0.00084 -0.00084 1.02062 D46 3.10679 0.00000 0.00000 -0.00083 -0.00083 3.10596 D47 0.62209 0.00000 0.00000 -0.00017 -0.00017 0.62192 D48 -1.61083 -0.00001 0.00000 -0.00228 -0.00228 -1.61311 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003131 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-2.375381D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348370 -1.465869 1.536058 2 1 0 0.118438 -2.278214 0.981187 3 1 0 0.371704 -1.059001 2.244664 4 1 0 -1.189314 -1.869426 2.098332 5 6 0 -0.830884 -0.372918 0.612105 6 1 0 -1.342906 0.414881 1.165164 7 6 0 0.222495 0.319736 -0.298810 8 1 0 -0.771008 0.539444 -1.143248 9 6 0 1.259904 -0.520514 -1.001010 10 1 0 1.547164 -0.000729 -1.916605 11 1 0 0.763344 -1.442070 -1.306667 12 6 0 2.518370 -0.827249 -0.185047 13 1 0 2.287285 -1.373133 0.727635 14 1 0 3.199439 -1.437558 -0.776782 15 1 0 3.037847 0.087984 0.092435 16 8 0 -1.706967 -0.939797 -0.344550 17 8 0 -1.949517 0.091039 -1.248628 18 1 0 -0.337560 2.913235 -0.024613 19 8 0 0.827841 1.459814 0.167775 20 8 0 -0.119724 2.357024 0.732314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088896 0.000000 3 H 1.089115 1.773978 0.000000 4 H 1.089127 1.767863 1.764931 0.000000 5 C 1.510315 2.160460 2.140601 2.139364 0.000000 6 H 2.159603 3.069550 2.505501 2.472337 1.090260 7 C 2.623168 2.898027 2.896970 3.540046 1.555360 8 H 3.373215 3.639167 3.916473 4.060231 1.979205 9 C 3.149119 2.884710 3.407823 4.174225 2.644866 10 H 4.202447 3.952897 4.451719 5.205772 3.491133 11 H 3.052467 2.519785 3.593337 3.948358 2.714099 12 C 3.404149 3.037280 3.250442 4.477374 3.472660 13 H 2.758410 2.363759 2.463637 3.769862 3.276699 14 H 4.235206 3.645507 4.155541 5.264404 4.393855 15 H 3.995619 3.861569 3.613305 5.071880 3.930593 16 O 2.378912 2.623174 3.322515 2.664554 1.415649 17 O 3.569609 3.855110 4.348993 3.952654 2.220118 18 H 4.648910 5.307608 4.629398 5.301531 3.383427 19 O 3.437338 3.890725 3.296354 4.345090 2.511514 20 O 3.913157 4.648020 3.768014 4.568688 2.823612 6 7 8 9 10 6 H 0.000000 7 C 2.145403 0.000000 8 H 2.381459 1.322269 0.000000 9 C 3.513103 1.508417 2.295288 0.000000 10 H 4.245296 2.115350 2.502757 1.091334 0.000000 11 H 3.740923 2.100536 2.511442 1.090533 1.750389 12 C 4.274975 2.568960 3.688632 1.530888 2.150505 13 H 4.070223 2.860550 4.063411 2.184189 3.069735 14 H 5.275943 3.489804 4.450537 2.157091 2.468539 15 H 4.522013 2.851839 4.029653 2.174161 2.503248 16 O 2.060807 2.304634 1.924081 3.067419 3.733975 17 O 2.509829 2.381616 1.265327 3.276537 3.561094 18 H 2.944157 2.667411 2.659719 3.910994 3.952594 19 O 2.607454 1.372561 2.263224 2.339751 2.644854 20 O 2.335692 2.308869 2.691747 3.631530 3.918455 11 12 13 14 15 11 H 0.000000 12 C 2.171670 0.000000 13 H 2.542741 1.088290 0.000000 14 H 2.493061 1.089257 1.760524 0.000000 15 H 3.077647 1.088350 1.761160 1.763215 0.000000 16 O 2.698219 4.229844 4.158294 4.950496 4.874479 17 O 3.116634 4.683638 4.898969 5.391752 5.164519 18 H 4.671651 4.708853 5.082188 5.657341 4.403307 19 O 3.255621 2.865838 3.235584 3.861531 2.602252 20 O 4.401178 4.235645 4.439345 5.262420 3.940589 16 17 18 19 20 16 O 0.000000 17 O 1.392411 0.000000 18 H 4.101644 3.472953 0.000000 19 O 3.527869 3.404917 1.872860 0.000000 20 O 3.814184 3.522351 0.964241 1.421819 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 -0.285242 -1.512858 1.512361 2 1 0 0.208898 -2.298182 0.942459 3 1 0 0.424739 -1.085459 2.219062 4 1 0 -1.102962 -1.957869 2.077603 5 6 0 -0.821960 -0.429314 0.607421 6 1 0 -1.360280 0.329639 1.175637 7 6 0 0.192469 0.317680 -0.304762 8 1 0 -0.817941 0.506663 -1.136479 9 6 0 1.256319 -0.470074 -1.027942 10 1 0 1.512402 0.072579 -1.939512 11 1 0 0.795047 -1.407480 -1.340607 12 6 0 2.534746 -0.734685 -0.228428 13 1 0 2.335833 -1.301051 0.679338 14 1 0 3.234239 -1.308836 -0.834679 15 1 0 3.018883 0.197707 0.055759 16 8 0 -1.683780 -1.019919 -0.347835 17 8 0 -1.977983 0.011246 -1.236065 18 1 0 -0.471192 2.882152 0.008475 19 8 0 0.755084 1.475889 0.170570 20 8 0 -0.222778 2.325990 0.755961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6706661 1.4100534 1.1023383 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 515.2112476639 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 = 515.1985517660 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts090.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000165 0.000000 0.000345 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 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) = -497.811865808 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7596, 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 -0.000000028 -0.000000134 0.000000101 2 1 0.000000093 0.000000106 0.000000108 3 1 0.000000216 0.000000094 -0.000000062 4 1 0.000000136 -0.000000114 0.000000033 5 6 0.000000538 -0.000000283 0.000000474 6 1 -0.000000107 -0.000000127 0.000000289 7 6 0.000000001 0.000000157 -0.000000558 8 1 0.000000442 -0.000000661 -0.000000332 9 6 0.000000191 0.000000165 0.000000126 10 1 -0.000000022 0.000000079 0.000000030 11 1 0.000000151 0.000000015 0.000000043 12 6 0.000000058 0.000000197 0.000000052 13 1 0.000000135 0.000000262 0.000000092 14 1 0.000000188 0.000000353 0.000000096 15 1 -0.000000088 0.000000322 0.000000066 16 8 -0.000000149 0.000000059 -0.000000534 17 8 -0.000000998 -0.000000375 -0.000000035 18 1 -0.000000262 -0.000000186 -0.000000086 19 8 -0.000001953 0.000002136 0.000001626 20 8 0.000001459 -0.000002068 -0.000001528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002136 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003153 RMS 0.000000350 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 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09034 0.00154 0.00213 0.00304 0.00452 Eigenvalues --- 0.00588 0.00967 0.01224 0.02771 0.02867 Eigenvalues --- 0.03316 0.03459 0.03778 0.04351 0.04441 Eigenvalues --- 0.04525 0.04588 0.04951 0.05937 0.07076 Eigenvalues --- 0.07310 0.09831 0.10715 0.11318 0.11937 Eigenvalues --- 0.12111 0.12841 0.14101 0.14856 0.15617 Eigenvalues --- 0.15981 0.16796 0.17617 0.19551 0.20722 Eigenvalues --- 0.23745 0.25625 0.26511 0.27749 0.28259 Eigenvalues --- 0.29449 0.30275 0.31973 0.32426 0.32947 Eigenvalues --- 0.33082 0.33279 0.33305 0.33367 0.33823 Eigenvalues --- 0.33968 0.34045 0.45130 0.48405 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.72925 -0.60609 -0.14521 0.10461 -0.08270 R6 D26 A33 D27 A19 1 0.07354 0.07005 -0.06859 0.06715 -0.06661 RFO step: Lambda0=1.925549997D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002717 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 2.05772 0.00000 0.00000 0.00000 0.00000 2.05771 R2 2.05813 0.00000 0.00000 0.00000 0.00000 2.05813 R3 2.05815 0.00000 0.00000 0.00000 0.00000 2.05815 R4 2.85408 0.00000 0.00000 0.00000 0.00000 2.85408 R5 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 R6 2.93920 0.00000 0.00000 0.00000 0.00000 2.93921 R7 2.67519 0.00000 0.00000 0.00000 0.00000 2.67519 R8 2.49873 0.00000 0.00000 0.00001 0.00001 2.49873 R9 2.85049 0.00000 0.00000 0.00000 0.00000 2.85049 R10 2.59376 0.00000 0.00000 0.00000 0.00000 2.59377 R11 2.39112 0.00000 0.00000 0.00000 0.00000 2.39112 R12 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 R13 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R14 2.89296 0.00000 0.00000 0.00000 0.00000 2.89296 R15 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 R16 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R17 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R18 2.63128 0.00000 0.00000 0.00000 0.00000 2.63128 R19 1.82215 0.00000 0.00000 0.00000 0.00000 1.82215 R20 2.68685 0.00000 0.00000 -0.00001 -0.00001 2.68683 A1 1.90371 0.00000 0.00000 0.00000 0.00000 1.90371 A2 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A3 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A4 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A5 1.91655 0.00000 0.00000 0.00000 0.00000 1.91656 A6 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A7 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A8 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A9 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A10 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A11 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A12 1.77387 0.00000 0.00000 0.00000 0.00000 1.77387 A13 1.50991 0.00000 0.00000 0.00000 0.00000 1.50991 A14 2.08329 0.00000 0.00000 0.00001 0.00001 2.08329 A15 2.05953 0.00000 0.00000 -0.00001 -0.00001 2.05952 A16 1.88810 0.00000 0.00000 0.00001 0.00001 1.88811 A17 1.99375 0.00000 0.00000 -0.00001 -0.00001 1.99374 A18 1.89401 0.00000 0.00000 0.00000 0.00000 1.89401 A19 2.33798 0.00000 0.00000 0.00000 0.00000 2.33799 A20 1.88207 0.00000 0.00000 0.00000 0.00000 1.88207 A21 1.86299 0.00000 0.00000 0.00000 0.00000 1.86299 A22 2.01402 0.00000 0.00000 0.00000 0.00000 2.01402 A23 1.86209 0.00000 0.00000 0.00000 0.00000 1.86209 A24 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A25 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A26 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A27 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A28 1.93882 0.00000 0.00000 0.00000 0.00000 1.93881 A29 1.88316 0.00000 0.00000 0.00000 0.00000 1.88316 A30 1.88530 0.00000 0.00000 0.00000 0.00000 1.88530 A31 1.88729 0.00000 0.00000 0.00000 0.00000 1.88729 A32 1.82360 0.00000 0.00000 0.00000 0.00000 1.82360 A33 1.61685 0.00000 0.00000 0.00000 0.00000 1.61685 A34 1.94464 0.00000 0.00000 0.00000 0.00000 1.94464 A35 1.77509 0.00000 0.00000 0.00000 0.00000 1.77509 D1 3.09096 0.00000 0.00000 0.00000 0.00000 3.09096 D2 -1.02788 0.00000 0.00000 0.00000 0.00000 -1.02788 D3 0.97447 0.00000 0.00000 0.00000 0.00000 0.97447 D4 -1.08114 0.00000 0.00000 0.00000 0.00000 -1.08114 D5 1.08321 0.00000 0.00000 0.00000 0.00000 1.08320 D6 3.08556 0.00000 0.00000 0.00000 0.00000 3.08556 D7 0.99315 0.00000 0.00000 0.00000 0.00000 0.99315 D8 -3.12569 0.00000 0.00000 0.00000 0.00000 -3.12569 D9 -1.12333 0.00000 0.00000 0.00000 0.00000 -1.12333 D10 2.64956 0.00000 0.00000 -0.00002 -0.00002 2.64954 D11 0.74842 0.00000 0.00000 -0.00004 -0.00004 0.74838 D12 -1.61465 0.00000 0.00000 -0.00003 -0.00003 -1.61468 D13 -1.43295 0.00000 0.00000 -0.00003 -0.00003 -1.43298 D14 2.94909 0.00000 0.00000 -0.00004 -0.00004 2.94905 D15 0.58602 0.00000 0.00000 -0.00004 -0.00004 0.58599 D16 0.58003 0.00000 0.00000 -0.00002 -0.00002 0.58000 D17 -1.32112 0.00000 0.00000 -0.00004 -0.00004 -1.32115 D18 2.59900 0.00000 0.00000 -0.00003 -0.00003 2.59897 D19 -3.00424 0.00000 0.00000 0.00001 0.00001 -3.00423 D20 1.14870 0.00000 0.00000 0.00001 0.00001 1.14871 D21 -0.82653 0.00000 0.00000 0.00001 0.00001 -0.82652 D22 -0.24202 0.00000 0.00000 0.00004 0.00004 -0.24197 D23 1.84898 0.00000 0.00000 0.00005 0.00005 1.84903 D24 -2.32306 0.00000 0.00000 0.00005 0.00005 -2.32301 D25 2.65037 0.00000 0.00000 0.00001 0.00001 2.65038 D26 0.65512 0.00000 0.00000 0.00001 0.00001 0.65514 D27 -1.50097 0.00000 0.00000 0.00001 0.00001 -1.50095 D28 0.96806 0.00000 0.00000 0.00000 0.00000 0.96806 D29 -1.02719 0.00000 0.00000 0.00000 0.00000 -1.02718 D30 3.09991 0.00000 0.00000 0.00000 0.00000 3.09991 D31 -1.20392 0.00000 0.00000 0.00001 0.00001 -1.20391 D32 3.08402 0.00000 0.00000 0.00001 0.00001 3.08403 D33 0.92793 0.00000 0.00000 0.00001 0.00001 0.92794 D34 -0.79714 0.00000 0.00000 -0.00002 -0.00002 -0.79716 D35 0.93817 0.00000 0.00000 -0.00003 -0.00003 0.93815 D36 3.04604 0.00000 0.00000 -0.00002 -0.00002 3.04602 D37 -0.22793 0.00000 0.00000 -0.00004 -0.00004 -0.22797 D38 1.05014 0.00000 0.00000 0.00003 0.00003 1.05017 D39 3.13931 0.00000 0.00000 0.00003 0.00003 3.13935 D40 -1.05853 0.00000 0.00000 0.00003 0.00003 -1.05850 D41 -3.11249 0.00000 0.00000 0.00003 0.00003 -3.11246 D42 -1.02332 0.00000 0.00000 0.00003 0.00003 -1.02329 D43 1.06203 0.00000 0.00000 0.00003 0.00003 1.06206 D44 -1.06856 0.00000 0.00000 0.00003 0.00003 -1.06853 D45 1.02062 0.00000 0.00000 0.00003 0.00003 1.02065 D46 3.10596 0.00000 0.00000 0.00003 0.00003 3.10599 D47 0.62192 0.00000 0.00000 0.00001 0.00001 0.62192 D48 -1.61311 0.00000 0.00000 0.00003 0.00003 -1.61307 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000104 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-7.071431D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5103 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0903 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5554 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4156 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3223 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5084 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3726 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2653 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0913 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5309 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0883 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0883 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3924 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9642 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4218 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0748 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5212 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.4132 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.2416 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.8105 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7118 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.2605 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.6575 -DE/DX = 0.0 ! ! A9 A(1,5,16) 108.7442 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.0595 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.969 -DE/DX = 0.0 ! ! A12 A(7,5,16) 101.6352 -DE/DX = 0.0 ! ! A13 A(5,7,8) 86.5114 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.3636 -DE/DX = 0.0 ! ! A15 A(5,7,19) 118.0024 -DE/DX = 0.0 ! ! A16 A(8,7,9) 108.1804 -DE/DX = 0.0 ! ! A17 A(8,7,19) 114.2334 -DE/DX = 0.0 ! ! A18 A(9,7,19) 108.519 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.9565 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.8349 -DE/DX = 0.0 ! ! A21 A(7,9,11) 106.7412 -DE/DX = 0.0 ! ! A22 A(7,9,12) 115.3946 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.6898 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.0396 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.7556 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.8973 -DE/DX = 0.0 ! ! A27 A(9,12,14) 109.6765 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.086 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.8972 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.0198 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.1339 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.4846 -DE/DX = 0.0 ! ! A33 A(8,17,16) 92.6387 -DE/DX = 0.0 ! ! A34 A(7,19,20) 111.4196 -DE/DX = 0.0 ! ! A35 A(18,20,19) 101.7051 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 177.0991 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -58.8932 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 55.8332 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -61.9446 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 62.0631 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 176.7895 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 56.9035 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -179.0887 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -64.3623 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 151.8086 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 42.8812 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -92.5127 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -82.1021 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 168.9705 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 33.5766 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 33.233 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -75.6944 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 148.9117 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -172.1305 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 65.8158 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -47.3565 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -13.8665 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) 105.9388 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) -133.1016 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 151.855 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) 37.5358 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) -85.999 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 55.4656 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -58.8535 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 177.6117 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) -68.9795 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 176.7014 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) 53.1665 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) -45.6728 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) 53.7535 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) 174.5252 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -13.0595 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 60.1684 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 179.8694 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -60.6493 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -178.3327 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -58.6318 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 60.8496 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -61.224 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 58.477 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 177.9583 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 35.6332 -DE/DX = 0.0 ! ! D48 D(7,19,20,18) -92.4243 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348370 -1.465869 1.536058 2 1 0 0.118438 -2.278214 0.981187 3 1 0 0.371704 -1.059001 2.244664 4 1 0 -1.189314 -1.869426 2.098332 5 6 0 -0.830884 -0.372918 0.612105 6 1 0 -1.342906 0.414881 1.165164 7 6 0 0.222495 0.319736 -0.298810 8 1 0 -0.771008 0.539444 -1.143248 9 6 0 1.259904 -0.520514 -1.001010 10 1 0 1.547164 -0.000729 -1.916605 11 1 0 0.763344 -1.442070 -1.306667 12 6 0 2.518370 -0.827249 -0.185047 13 1 0 2.287285 -1.373133 0.727635 14 1 0 3.199439 -1.437558 -0.776782 15 1 0 3.037847 0.087984 0.092435 16 8 0 -1.706967 -0.939797 -0.344550 17 8 0 -1.949517 0.091039 -1.248628 18 1 0 -0.337560 2.913235 -0.024613 19 8 0 0.827841 1.459814 0.167775 20 8 0 -0.119724 2.357024 0.732314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088896 0.000000 3 H 1.089115 1.773978 0.000000 4 H 1.089127 1.767863 1.764931 0.000000 5 C 1.510315 2.160460 2.140601 2.139364 0.000000 6 H 2.159603 3.069550 2.505501 2.472337 1.090260 7 C 2.623168 2.898027 2.896970 3.540046 1.555360 8 H 3.373215 3.639167 3.916473 4.060231 1.979205 9 C 3.149119 2.884710 3.407823 4.174225 2.644866 10 H 4.202447 3.952897 4.451719 5.205772 3.491133 11 H 3.052467 2.519785 3.593337 3.948358 2.714099 12 C 3.404149 3.037280 3.250442 4.477374 3.472660 13 H 2.758410 2.363759 2.463637 3.769862 3.276699 14 H 4.235206 3.645507 4.155541 5.264404 4.393855 15 H 3.995619 3.861569 3.613305 5.071880 3.930593 16 O 2.378912 2.623174 3.322515 2.664554 1.415649 17 O 3.569609 3.855110 4.348993 3.952654 2.220118 18 H 4.648910 5.307608 4.629398 5.301531 3.383427 19 O 3.437338 3.890725 3.296354 4.345090 2.511514 20 O 3.913157 4.648020 3.768014 4.568688 2.823612 6 7 8 9 10 6 H 0.000000 7 C 2.145403 0.000000 8 H 2.381459 1.322269 0.000000 9 C 3.513103 1.508417 2.295288 0.000000 10 H 4.245296 2.115350 2.502757 1.091334 0.000000 11 H 3.740923 2.100536 2.511442 1.090533 1.750389 12 C 4.274975 2.568960 3.688632 1.530888 2.150505 13 H 4.070223 2.860550 4.063411 2.184189 3.069735 14 H 5.275943 3.489804 4.450537 2.157091 2.468539 15 H 4.522013 2.851839 4.029653 2.174161 2.503248 16 O 2.060807 2.304634 1.924081 3.067419 3.733975 17 O 2.509829 2.381616 1.265327 3.276537 3.561094 18 H 2.944157 2.667411 2.659719 3.910994 3.952594 19 O 2.607454 1.372561 2.263224 2.339751 2.644854 20 O 2.335692 2.308869 2.691747 3.631530 3.918455 11 12 13 14 15 11 H 0.000000 12 C 2.171670 0.000000 13 H 2.542741 1.088290 0.000000 14 H 2.493061 1.089257 1.760524 0.000000 15 H 3.077647 1.088350 1.761160 1.763215 0.000000 16 O 2.698219 4.229844 4.158294 4.950496 4.874479 17 O 3.116634 4.683638 4.898969 5.391752 5.164519 18 H 4.671651 4.708853 5.082188 5.657341 4.403307 19 O 3.255621 2.865838 3.235584 3.861531 2.602252 20 O 4.401178 4.235645 4.439345 5.262420 3.940589 16 17 18 19 20 16 O 0.000000 17 O 1.392411 0.000000 18 H 4.101644 3.472953 0.000000 19 O 3.527869 3.404917 1.872860 0.000000 20 O 3.814184 3.522351 0.964241 1.421819 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 -0.285242 -1.512858 1.512361 2 1 0 0.208898 -2.298182 0.942459 3 1 0 0.424739 -1.085459 2.219062 4 1 0 -1.102962 -1.957869 2.077603 5 6 0 -0.821960 -0.429314 0.607421 6 1 0 -1.360280 0.329639 1.175637 7 6 0 0.192469 0.317680 -0.304762 8 1 0 -0.817941 0.506663 -1.136479 9 6 0 1.256319 -0.470074 -1.027942 10 1 0 1.512402 0.072579 -1.939512 11 1 0 0.795047 -1.407480 -1.340607 12 6 0 2.534746 -0.734685 -0.228428 13 1 0 2.335833 -1.301051 0.679338 14 1 0 3.234239 -1.308836 -0.834679 15 1 0 3.018883 0.197707 0.055759 16 8 0 -1.683780 -1.019919 -0.347835 17 8 0 -1.977983 0.011246 -1.236065 18 1 0 -0.471192 2.882152 0.008475 19 8 0 0.755084 1.475889 0.170570 20 8 0 -0.222778 2.325990 0.755961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6706661 1.4100534 1.1023383 ********************************************************************** 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 -- -19.35871 -19.33672 -19.31829 -19.30272 -10.37322 Alpha occ. eigenvalues -- -10.35649 -10.30564 -10.29197 -10.28720 -1.27812 Alpha occ. eigenvalues -- -1.24682 -1.06124 -0.98466 -0.90110 -0.85538 Alpha occ. eigenvalues -- -0.80410 -0.73920 -0.69423 -0.64256 -0.63707 Alpha occ. eigenvalues -- -0.60116 -0.58121 -0.56317 -0.53797 -0.53094 Alpha occ. eigenvalues -- -0.51455 -0.49672 -0.49271 -0.47847 -0.46556 Alpha occ. eigenvalues -- -0.45834 -0.44074 -0.42603 -0.41930 -0.40494 Alpha occ. eigenvalues -- -0.33835 -0.30688 Alpha virt. eigenvalues -- 0.02750 0.03203 0.03545 0.04406 0.05137 Alpha virt. eigenvalues -- 0.05357 0.06041 0.06467 0.06599 0.07615 Alpha virt. eigenvalues -- 0.08107 0.08824 0.09491 0.10950 0.11360 Alpha virt. eigenvalues -- 0.11425 0.11909 0.12328 0.12561 0.13075 Alpha virt. eigenvalues -- 0.13186 0.13581 0.14287 0.14657 0.15035 Alpha virt. eigenvalues -- 0.15354 0.16107 0.16299 0.16672 0.18209 Alpha virt. eigenvalues -- 0.18489 0.19021 0.19569 0.19746 0.20473 Alpha virt. eigenvalues -- 0.20577 0.21869 0.22179 0.22651 0.23322 Alpha virt. eigenvalues -- 0.23983 0.24001 0.24531 0.25307 0.25502 Alpha virt. eigenvalues -- 0.26208 0.26783 0.27038 0.28195 0.28300 Alpha virt. eigenvalues -- 0.28783 0.29071 0.29378 0.29936 0.30297 Alpha virt. eigenvalues -- 0.30963 0.31463 0.31902 0.32637 0.32998 Alpha virt. eigenvalues -- 0.33753 0.34063 0.34833 0.35175 0.35385 Alpha virt. eigenvalues -- 0.36522 0.36544 0.37543 0.37956 0.38233 Alpha virt. eigenvalues -- 0.38351 0.38849 0.39659 0.40195 0.40552 Alpha virt. eigenvalues -- 0.40889 0.41120 0.41879 0.42252 0.42823 Alpha virt. eigenvalues -- 0.42943 0.43602 0.44611 0.44741 0.45159 Alpha virt. eigenvalues -- 0.45853 0.46350 0.46453 0.47543 0.47851 Alpha virt. eigenvalues -- 0.48222 0.48855 0.49303 0.49978 0.50256 Alpha virt. eigenvalues -- 0.50842 0.51752 0.52298 0.52527 0.53537 Alpha virt. eigenvalues -- 0.54008 0.54436 0.55059 0.55395 0.56492 Alpha virt. eigenvalues -- 0.56671 0.57385 0.57599 0.58119 0.58793 Alpha virt. eigenvalues -- 0.59234 0.60056 0.60904 0.61039 0.61511 Alpha virt. eigenvalues -- 0.62292 0.63631 0.64103 0.64474 0.64634 Alpha virt. eigenvalues -- 0.65148 0.65734 0.67635 0.68458 0.69248 Alpha virt. eigenvalues -- 0.69904 0.70503 0.71790 0.72624 0.73656 Alpha virt. eigenvalues -- 0.74934 0.75151 0.76223 0.76889 0.77125 Alpha virt. eigenvalues -- 0.78564 0.78923 0.79639 0.79873 0.80416 Alpha virt. eigenvalues -- 0.80961 0.81772 0.82534 0.82999 0.84026 Alpha virt. eigenvalues -- 0.84373 0.84970 0.85093 0.85810 0.86974 Alpha virt. eigenvalues -- 0.87599 0.88009 0.88497 0.88687 0.89458 Alpha virt. eigenvalues -- 0.90211 0.91414 0.91752 0.92039 0.92993 Alpha virt. eigenvalues -- 0.93230 0.93787 0.94130 0.95240 0.95843 Alpha virt. eigenvalues -- 0.96821 0.97132 0.97337 0.97720 0.98903 Alpha virt. eigenvalues -- 1.00126 1.00268 1.00966 1.02249 1.02458 Alpha virt. eigenvalues -- 1.03361 1.03911 1.04229 1.05042 1.05989 Alpha virt. eigenvalues -- 1.06362 1.06816 1.07548 1.08114 1.08953 Alpha virt. eigenvalues -- 1.09690 1.10779 1.10908 1.11995 1.12855 Alpha virt. eigenvalues -- 1.13527 1.13848 1.14993 1.15440 1.15851 Alpha virt. eigenvalues -- 1.16684 1.16890 1.18423 1.18961 1.19405 Alpha virt. eigenvalues -- 1.20678 1.21348 1.21922 1.22293 1.23245 Alpha virt. eigenvalues -- 1.24052 1.24819 1.25727 1.26096 1.27345 Alpha virt. eigenvalues -- 1.27594 1.28521 1.28805 1.29406 1.30523 Alpha virt. eigenvalues -- 1.31261 1.32296 1.33317 1.34648 1.35736 Alpha virt. eigenvalues -- 1.36037 1.36300 1.37006 1.38045 1.38592 Alpha virt. eigenvalues -- 1.39527 1.41228 1.42050 1.43004 1.43243 Alpha virt. eigenvalues -- 1.44362 1.45550 1.46091 1.46552 1.47323 Alpha virt. eigenvalues -- 1.48321 1.49788 1.49877 1.51221 1.51431 Alpha virt. eigenvalues -- 1.52492 1.53080 1.54110 1.54119 1.54579 Alpha virt. eigenvalues -- 1.55639 1.56470 1.56550 1.58069 1.59212 Alpha virt. eigenvalues -- 1.59819 1.60594 1.61055 1.61927 1.62091 Alpha virt. eigenvalues -- 1.62847 1.63468 1.63866 1.64363 1.64965 Alpha virt. eigenvalues -- 1.65057 1.66663 1.68197 1.68693 1.69949 Alpha virt. eigenvalues -- 1.70137 1.70631 1.71342 1.72118 1.73506 Alpha virt. eigenvalues -- 1.74748 1.75093 1.76158 1.76256 1.77336 Alpha virt. eigenvalues -- 1.79034 1.79916 1.80564 1.81142 1.81647 Alpha virt. eigenvalues -- 1.83203 1.83927 1.84926 1.85337 1.86274 Alpha virt. eigenvalues -- 1.86780 1.87911 1.89332 1.90543 1.92084 Alpha virt. eigenvalues -- 1.92372 1.93859 1.94878 1.95620 1.95855 Alpha virt. eigenvalues -- 1.97246 1.98738 1.99537 2.00142 2.00964 Alpha virt. eigenvalues -- 2.02689 2.03910 2.04538 2.05697 2.07889 Alpha virt. eigenvalues -- 2.08062 2.09045 2.10436 2.12098 2.12228 Alpha virt. eigenvalues -- 2.12580 2.14397 2.16184 2.16922 2.17906 Alpha virt. eigenvalues -- 2.18504 2.19330 2.20253 2.21107 2.21911 Alpha virt. eigenvalues -- 2.22892 2.24387 2.25433 2.26157 2.27337 Alpha virt. eigenvalues -- 2.27966 2.29663 2.30530 2.31683 2.33061 Alpha virt. eigenvalues -- 2.33968 2.35393 2.36858 2.37104 2.38579 Alpha virt. eigenvalues -- 2.39027 2.41238 2.42629 2.43801 2.44248 Alpha virt. eigenvalues -- 2.44707 2.47305 2.49962 2.51091 2.52882 Alpha virt. eigenvalues -- 2.53236 2.55386 2.56358 2.57848 2.59160 Alpha virt. eigenvalues -- 2.59770 2.62198 2.63579 2.67164 2.68259 Alpha virt. eigenvalues -- 2.70385 2.70923 2.72505 2.73723 2.75843 Alpha virt. eigenvalues -- 2.77010 2.79564 2.79861 2.81266 2.83237 Alpha virt. eigenvalues -- 2.84749 2.87500 2.89157 2.93124 2.94175 Alpha virt. eigenvalues -- 2.95166 2.96916 2.99726 3.00462 3.02376 Alpha virt. eigenvalues -- 3.05638 3.09086 3.10714 3.11678 3.13929 Alpha virt. eigenvalues -- 3.14609 3.15947 3.16846 3.18688 3.22223 Alpha virt. eigenvalues -- 3.23319 3.25311 3.27068 3.28966 3.30576 Alpha virt. eigenvalues -- 3.31255 3.32100 3.32778 3.35117 3.37098 Alpha virt. eigenvalues -- 3.38325 3.40178 3.40426 3.40764 3.43026 Alpha virt. eigenvalues -- 3.44727 3.45379 3.46217 3.48183 3.49341 Alpha virt. eigenvalues -- 3.50333 3.50994 3.52850 3.55191 3.56721 Alpha virt. eigenvalues -- 3.57359 3.58155 3.59588 3.61213 3.61703 Alpha virt. eigenvalues -- 3.62531 3.63650 3.65253 3.67835 3.68235 Alpha virt. eigenvalues -- 3.68463 3.70108 3.71067 3.73834 3.74845 Alpha virt. eigenvalues -- 3.76708 3.77373 3.77948 3.79201 3.80165 Alpha virt. eigenvalues -- 3.80843 3.83007 3.85015 3.86613 3.87599 Alpha virt. eigenvalues -- 3.89004 3.90778 3.92131 3.93348 3.94344 Alpha virt. eigenvalues -- 3.94851 3.95425 3.99054 3.99803 4.01254 Alpha virt. eigenvalues -- 4.01616 4.03549 4.04565 4.05290 4.08572 Alpha virt. eigenvalues -- 4.08768 4.09717 4.11768 4.12837 4.13793 Alpha virt. eigenvalues -- 4.14776 4.16323 4.18089 4.19464 4.20457 Alpha virt. eigenvalues -- 4.21638 4.24003 4.25587 4.25759 4.28415 Alpha virt. eigenvalues -- 4.28607 4.30487 4.32280 4.33289 4.34845 Alpha virt. eigenvalues -- 4.35766 4.36787 4.39174 4.40035 4.40359 Alpha virt. eigenvalues -- 4.42345 4.45763 4.47456 4.48048 4.49457 Alpha virt. eigenvalues -- 4.51929 4.52588 4.55003 4.56294 4.57218 Alpha virt. eigenvalues -- 4.58082 4.59216 4.61577 4.62369 4.63566 Alpha virt. eigenvalues -- 4.64870 4.66818 4.68024 4.69214 4.70020 Alpha virt. eigenvalues -- 4.70632 4.74876 4.75626 4.77640 4.80238 Alpha virt. eigenvalues -- 4.82939 4.84549 4.85249 4.86294 4.87957 Alpha virt. eigenvalues -- 4.89647 4.91575 4.93622 4.95758 4.97442 Alpha virt. eigenvalues -- 4.98964 5.00194 5.00863 5.01876 5.02936 Alpha virt. eigenvalues -- 5.04565 5.06062 5.07300 5.09759 5.11562 Alpha virt. eigenvalues -- 5.13485 5.14350 5.15927 5.17925 5.19948 Alpha virt. eigenvalues -- 5.21211 5.22729 5.25359 5.26745 5.27305 Alpha virt. eigenvalues -- 5.28316 5.30296 5.31519 5.34624 5.35219 Alpha virt. eigenvalues -- 5.38935 5.40984 5.43800 5.45481 5.47655 Alpha virt. eigenvalues -- 5.48683 5.50704 5.52762 5.54798 5.60247 Alpha virt. eigenvalues -- 5.63219 5.64938 5.67308 5.71007 5.73157 Alpha virt. eigenvalues -- 5.76614 5.81106 5.85049 5.89109 5.93269 Alpha virt. eigenvalues -- 5.94416 5.95185 5.96660 5.98970 6.00814 Alpha virt. eigenvalues -- 6.02247 6.04836 6.07347 6.11527 6.12541 Alpha virt. eigenvalues -- 6.19438 6.23821 6.26633 6.30941 6.31703 Alpha virt. eigenvalues -- 6.39508 6.42153 6.47344 6.48706 6.49783 Alpha virt. eigenvalues -- 6.52809 6.55841 6.56622 6.58637 6.61269 Alpha virt. eigenvalues -- 6.64211 6.65476 6.68411 6.69873 6.71485 Alpha virt. eigenvalues -- 6.72786 6.74800 6.75938 6.79665 6.81315 Alpha virt. eigenvalues -- 6.89969 6.91919 6.92673 6.93991 6.97038 Alpha virt. eigenvalues -- 6.99196 7.01169 7.03280 7.05324 7.07404 Alpha virt. eigenvalues -- 7.08596 7.12526 7.13350 7.16464 7.21624 Alpha virt. eigenvalues -- 7.25413 7.30276 7.32822 7.36926 7.43926 Alpha virt. eigenvalues -- 7.47532 7.54105 7.65330 7.69310 7.73741 Alpha virt. eigenvalues -- 7.78602 7.92239 8.01626 8.23350 8.39704 Alpha virt. eigenvalues -- 8.43198 14.14727 15.00648 15.30660 15.72907 Alpha virt. eigenvalues -- 17.14982 17.45905 17.96246 18.70795 19.26395 Beta occ. eigenvalues -- -19.35560 -19.33669 -19.31672 -19.29151 -10.36695 Beta occ. eigenvalues -- -10.35624 -10.30589 -10.29181 -10.28671 -1.27318 Beta occ. eigenvalues -- -1.23447 -1.05629 -0.96604 -0.89513 -0.84965 Beta occ. eigenvalues -- -0.79505 -0.73650 -0.68998 -0.63090 -0.62623 Beta occ. eigenvalues -- -0.58998 -0.57506 -0.55678 -0.53425 -0.52355 Beta occ. eigenvalues -- -0.50841 -0.49185 -0.48250 -0.46786 -0.46046 Beta occ. eigenvalues -- -0.45301 -0.43647 -0.41494 -0.40068 -0.39163 Beta occ. eigenvalues -- -0.32103 Beta virt. eigenvalues -- -0.05033 0.02834 0.03320 0.03614 0.04454 Beta virt. eigenvalues -- 0.05233 0.05397 0.06090 0.06506 0.06696 Beta virt. eigenvalues -- 0.07685 0.08351 0.08896 0.09614 0.11078 Beta virt. eigenvalues -- 0.11459 0.11497 0.11980 0.12447 0.12650 Beta virt. eigenvalues -- 0.13149 0.13293 0.13627 0.14585 0.14749 Beta virt. eigenvalues -- 0.15234 0.15453 0.16170 0.16389 0.16787 Beta virt. eigenvalues -- 0.18317 0.18564 0.19069 0.19693 0.19990 Beta virt. eigenvalues -- 0.20521 0.20974 0.22019 0.22334 0.22876 Beta virt. eigenvalues -- 0.23633 0.24095 0.24273 0.24632 0.25595 Beta virt. eigenvalues -- 0.25804 0.26286 0.27147 0.27256 0.28295 Beta virt. eigenvalues -- 0.28400 0.28887 0.29197 0.29676 0.30179 Beta virt. eigenvalues -- 0.30438 0.31098 0.31686 0.31988 0.32779 Beta virt. eigenvalues -- 0.33144 0.33845 0.34378 0.34902 0.35330 Beta virt. eigenvalues -- 0.35527 0.36598 0.36645 0.37660 0.38266 Beta virt. eigenvalues -- 0.38461 0.38502 0.38995 0.39787 0.40422 Beta virt. eigenvalues -- 0.40727 0.41011 0.41238 0.41986 0.42318 Beta virt. eigenvalues -- 0.43019 0.43135 0.43675 0.44720 0.44842 Beta virt. eigenvalues -- 0.45402 0.45966 0.46473 0.46558 0.47690 Beta virt. eigenvalues -- 0.47961 0.48330 0.49062 0.49388 0.50094 Beta virt. eigenvalues -- 0.50365 0.50982 0.51874 0.52375 0.52608 Beta virt. eigenvalues -- 0.53645 0.54129 0.54502 0.55181 0.55518 Beta virt. eigenvalues -- 0.56656 0.56719 0.57582 0.57663 0.58321 Beta virt. eigenvalues -- 0.58877 0.59344 0.60132 0.61003 0.61150 Beta virt. eigenvalues -- 0.61567 0.62358 0.63735 0.64196 0.64627 Beta virt. eigenvalues -- 0.64754 0.65245 0.65819 0.67711 0.68638 Beta virt. eigenvalues -- 0.69402 0.70003 0.70551 0.71898 0.72678 Beta virt. eigenvalues -- 0.73720 0.75064 0.75330 0.76340 0.76960 Beta virt. eigenvalues -- 0.77219 0.78635 0.79045 0.79731 0.79950 Beta virt. eigenvalues -- 0.80601 0.81068 0.81894 0.82589 0.83088 Beta virt. eigenvalues -- 0.84099 0.84408 0.85039 0.85244 0.85902 Beta virt. eigenvalues -- 0.87066 0.87708 0.88053 0.88571 0.88751 Beta virt. eigenvalues -- 0.89596 0.90321 0.91581 0.91896 0.92093 Beta virt. eigenvalues -- 0.93074 0.93322 0.93898 0.94226 0.95435 Beta virt. eigenvalues -- 0.95965 0.96892 0.97187 0.97389 0.97864 Beta virt. eigenvalues -- 0.99032 1.00269 1.00372 1.01020 1.02343 Beta virt. eigenvalues -- 1.02575 1.03455 1.04193 1.04331 1.05142 Beta virt. eigenvalues -- 1.06054 1.06435 1.06901 1.07635 1.08219 Beta virt. eigenvalues -- 1.09026 1.09831 1.10842 1.10951 1.12084 Beta virt. eigenvalues -- 1.12926 1.13686 1.14076 1.15046 1.15486 Beta virt. eigenvalues -- 1.15929 1.16747 1.17025 1.18558 1.19092 Beta virt. eigenvalues -- 1.19443 1.20782 1.21387 1.22002 1.22382 Beta virt. eigenvalues -- 1.23361 1.24077 1.24866 1.25779 1.26170 Beta virt. eigenvalues -- 1.27404 1.27702 1.28616 1.28867 1.29526 Beta virt. eigenvalues -- 1.30594 1.31334 1.32407 1.33475 1.34721 Beta virt. eigenvalues -- 1.35800 1.36118 1.36374 1.37095 1.38170 Beta virt. eigenvalues -- 1.38725 1.39705 1.41324 1.42089 1.43105 Beta virt. eigenvalues -- 1.43395 1.44455 1.45626 1.46189 1.46672 Beta virt. eigenvalues -- 1.47443 1.48426 1.49958 1.50019 1.51383 Beta virt. eigenvalues -- 1.51549 1.52648 1.53179 1.54165 1.54284 Beta virt. eigenvalues -- 1.54706 1.55854 1.56555 1.56624 1.58183 Beta virt. eigenvalues -- 1.59334 1.59992 1.60741 1.61203 1.62045 Beta virt. eigenvalues -- 1.62227 1.62956 1.63580 1.64031 1.64460 Beta virt. eigenvalues -- 1.65106 1.65228 1.66776 1.68300 1.68755 Beta virt. eigenvalues -- 1.70073 1.70263 1.70846 1.71453 1.72255 Beta virt. eigenvalues -- 1.73718 1.74887 1.75255 1.76309 1.76476 Beta virt. eigenvalues -- 1.77480 1.79250 1.80092 1.80785 1.81317 Beta virt. eigenvalues -- 1.81812 1.83334 1.84102 1.85107 1.85513 Beta virt. eigenvalues -- 1.86395 1.86940 1.88043 1.89478 1.90648 Beta virt. eigenvalues -- 1.92260 1.92626 1.94263 1.95004 1.95748 Beta virt. eigenvalues -- 1.96034 1.97411 1.98829 1.99863 2.00234 Beta virt. eigenvalues -- 2.01119 2.02867 2.03980 2.04737 2.05894 Beta virt. eigenvalues -- 2.08038 2.08189 2.09203 2.10634 2.12269 Beta virt. eigenvalues -- 2.12412 2.12648 2.14543 2.16338 2.17072 Beta virt. eigenvalues -- 2.18056 2.18791 2.19519 2.20469 2.21284 Beta virt. eigenvalues -- 2.22058 2.23199 2.24748 2.25687 2.26333 Beta virt. eigenvalues -- 2.27511 2.28189 2.29929 2.30642 2.31865 Beta virt. eigenvalues -- 2.33301 2.34310 2.35762 2.37167 2.37338 Beta virt. eigenvalues -- 2.38821 2.39287 2.41470 2.42883 2.44049 Beta virt. eigenvalues -- 2.44415 2.44955 2.47736 2.50185 2.51448 Beta virt. eigenvalues -- 2.53059 2.53505 2.55651 2.56645 2.58107 Beta virt. eigenvalues -- 2.59418 2.60069 2.62470 2.63807 2.67484 Beta virt. eigenvalues -- 2.68659 2.70611 2.71088 2.72787 2.74043 Beta virt. eigenvalues -- 2.76053 2.77482 2.79853 2.80029 2.81503 Beta virt. eigenvalues -- 2.83544 2.85035 2.87752 2.89464 2.93361 Beta virt. eigenvalues -- 2.94568 2.95444 2.97496 3.00231 3.00963 Beta virt. eigenvalues -- 3.02697 3.06036 3.09323 3.10954 3.11983 Beta virt. eigenvalues -- 3.14076 3.14848 3.16217 3.17179 3.19030 Beta virt. eigenvalues -- 3.22498 3.23643 3.25584 3.27315 3.29292 Beta virt. eigenvalues -- 3.30845 3.31537 3.32375 3.33059 3.35289 Beta virt. eigenvalues -- 3.37568 3.38519 3.40441 3.40780 3.41031 Beta virt. eigenvalues -- 3.43237 3.44900 3.45840 3.46525 3.48531 Beta virt. eigenvalues -- 3.49617 3.50554 3.51239 3.53240 3.55424 Beta virt. eigenvalues -- 3.56993 3.57564 3.58543 3.59817 3.61488 Beta virt. eigenvalues -- 3.61871 3.62783 3.63851 3.65455 3.68005 Beta virt. eigenvalues -- 3.68479 3.68758 3.70284 3.71242 3.73952 Beta virt. eigenvalues -- 3.75142 3.76895 3.77564 3.78146 3.79411 Beta virt. eigenvalues -- 3.80321 3.81156 3.83295 3.85278 3.87092 Beta virt. eigenvalues -- 3.88003 3.89197 3.91175 3.92836 3.93532 Beta virt. eigenvalues -- 3.94841 3.95023 3.95551 3.99312 4.00086 Beta virt. eigenvalues -- 4.01526 4.01952 4.03694 4.04801 4.05588 Beta virt. eigenvalues -- 4.08709 4.09332 4.09923 4.11929 4.13187 Beta virt. eigenvalues -- 4.13966 4.15074 4.16576 4.18324 4.19834 Beta virt. eigenvalues -- 4.20645 4.22044 4.24164 4.25766 4.26067 Beta virt. eigenvalues -- 4.28734 4.29004 4.30690 4.32785 4.33835 Beta virt. eigenvalues -- 4.35035 4.36288 4.37143 4.39338 4.40476 Beta virt. eigenvalues -- 4.41046 4.42483 4.45972 4.47740 4.48215 Beta virt. eigenvalues -- 4.49574 4.52332 4.52792 4.55116 4.56530 Beta virt. eigenvalues -- 4.57513 4.58258 4.59470 4.61859 4.62587 Beta virt. eigenvalues -- 4.63854 4.65046 4.67079 4.68181 4.69497 Beta virt. eigenvalues -- 4.70165 4.70739 4.75014 4.75825 4.77797 Beta virt. eigenvalues -- 4.80710 4.83078 4.84638 4.85623 4.86429 Beta virt. eigenvalues -- 4.87980 4.89787 4.91832 4.93919 4.95862 Beta virt. eigenvalues -- 4.97538 4.99097 5.00312 5.00980 5.01960 Beta virt. eigenvalues -- 5.03184 5.04721 5.06203 5.07438 5.09961 Beta virt. eigenvalues -- 5.11851 5.13653 5.14521 5.16080 5.18099 Beta virt. eigenvalues -- 5.20129 5.21349 5.22899 5.25457 5.26848 Beta virt. eigenvalues -- 5.27487 5.28438 5.30523 5.31597 5.34825 Beta virt. eigenvalues -- 5.35484 5.39124 5.41106 5.43914 5.45587 Beta virt. eigenvalues -- 5.47873 5.48839 5.50882 5.52926 5.54941 Beta virt. eigenvalues -- 5.60503 5.63390 5.65103 5.67830 5.71261 Beta virt. eigenvalues -- 5.73438 5.76851 5.81328 5.85468 5.89492 Beta virt. eigenvalues -- 5.93449 5.94627 5.95485 5.96740 5.99147 Beta virt. eigenvalues -- 6.00903 6.02535 6.05087 6.07580 6.11817 Beta virt. eigenvalues -- 6.13121 6.20179 6.24370 6.27291 6.31321 Beta virt. eigenvalues -- 6.32013 6.39827 6.42714 6.47703 6.48850 Beta virt. eigenvalues -- 6.49951 6.53173 6.56123 6.56970 6.59188 Beta virt. eigenvalues -- 6.62125 6.64594 6.67120 6.69392 6.70394 Beta virt. eigenvalues -- 6.71774 6.73482 6.75454 6.76533 6.80084 Beta virt. eigenvalues -- 6.82204 6.90125 6.92201 6.93790 6.94561 Beta virt. eigenvalues -- 6.97896 6.99719 7.02119 7.04132 7.06839 Beta virt. eigenvalues -- 7.08428 7.09376 7.13096 7.14853 7.17202 Beta virt. eigenvalues -- 7.23197 7.26121 7.30736 7.34202 7.37954 Beta virt. eigenvalues -- 7.44774 7.48457 7.55582 7.66614 7.70411 Beta virt. eigenvalues -- 7.74192 7.78950 7.93278 8.03309 8.23476 Beta virt. eigenvalues -- 8.39912 8.43710 14.16165 15.00937 15.30835 Beta virt. eigenvalues -- 15.73192 17.15172 17.46145 17.96522 18.71046 Beta virt. eigenvalues -- 19.26572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.119087 0.268512 0.286244 0.548458 -0.278878 -0.114101 2 H 0.268512 0.564034 0.030987 -0.111604 0.017434 0.027807 3 H 0.286244 0.030987 0.401336 -0.062010 0.067093 0.019260 4 H 0.548458 -0.111604 -0.062010 0.622965 -0.102389 -0.071355 5 C -0.278878 0.017434 0.067093 -0.102389 5.797459 0.373059 6 H -0.114101 0.027807 0.019260 -0.071355 0.373059 0.609906 7 C 0.069531 -0.133721 -0.062053 0.052233 -0.210444 -0.155267 8 H 0.007379 -0.010575 -0.007781 0.009343 -0.013809 -0.054691 9 C -0.030035 0.018765 0.004890 -0.013467 -0.060712 0.056086 10 H 0.011638 0.007538 0.001528 -0.000071 -0.004443 0.000572 11 H 0.009376 0.004662 0.005488 -0.006605 -0.031898 0.009926 12 C -0.028141 -0.015947 -0.010849 0.005694 -0.010329 -0.009500 13 H 0.018748 -0.019770 -0.007862 0.007884 -0.006980 -0.005950 14 H -0.006462 -0.002519 0.000022 -0.000071 0.009929 0.000341 15 H -0.004948 -0.003433 -0.003569 0.001201 0.005151 -0.001771 16 O 0.068829 0.032246 0.001285 -0.003243 -0.154454 -0.076598 17 O -0.007572 -0.001858 -0.000771 0.000873 0.033661 0.010099 18 H -0.001740 -0.000096 0.000086 -0.000030 0.009472 -0.005197 19 O 0.019003 0.015711 0.028518 -0.009042 0.036286 0.012589 20 O -0.006717 -0.001610 0.002089 0.002706 -0.007356 -0.027548 7 8 9 10 11 12 1 C 0.069531 0.007379 -0.030035 0.011638 0.009376 -0.028141 2 H -0.133721 -0.010575 0.018765 0.007538 0.004662 -0.015947 3 H -0.062053 -0.007781 0.004890 0.001528 0.005488 -0.010849 4 H 0.052233 0.009343 -0.013467 -0.000071 -0.006605 0.005694 5 C -0.210444 -0.013809 -0.060712 -0.004443 -0.031898 -0.010329 6 H -0.155267 -0.054691 0.056086 0.000572 0.009926 -0.009500 7 C 6.873312 0.230862 -0.387124 -0.127473 -0.056244 0.087720 8 H 0.230862 0.511491 -0.106044 -0.042273 -0.033045 0.029716 9 C -0.387124 -0.106044 5.924840 0.387963 0.467241 -0.066208 10 H -0.127473 -0.042273 0.387963 0.669711 -0.056149 -0.124887 11 H -0.056244 -0.033045 0.467241 -0.056149 0.484687 -0.036049 12 C 0.087720 0.029716 -0.066208 -0.124887 -0.036049 5.969495 13 H 0.030867 0.005644 -0.014194 0.005424 -0.016869 0.338417 14 H -0.006773 0.000751 -0.022928 -0.017449 -0.001918 0.447756 15 H 0.000760 0.003745 0.009795 -0.017120 0.000769 0.430462 16 O 0.072818 -0.005815 0.001786 0.021480 -0.020834 0.004588 17 O -0.285515 0.055003 0.050760 0.005443 0.028619 -0.005335 18 H 0.013314 0.015342 -0.010844 -0.001944 0.000331 0.000119 19 O -0.407978 -0.026473 0.097011 0.011406 0.006187 -0.009888 20 O -0.165444 0.007660 0.023176 -0.004911 0.007700 -0.014790 13 14 15 16 17 18 1 C 0.018748 -0.006462 -0.004948 0.068829 -0.007572 -0.001740 2 H -0.019770 -0.002519 -0.003433 0.032246 -0.001858 -0.000096 3 H -0.007862 0.000022 -0.003569 0.001285 -0.000771 0.000086 4 H 0.007884 -0.000071 0.001201 -0.003243 0.000873 -0.000030 5 C -0.006980 0.009929 0.005151 -0.154454 0.033661 0.009472 6 H -0.005950 0.000341 -0.001771 -0.076598 0.010099 -0.005197 7 C 0.030867 -0.006773 0.000760 0.072818 -0.285515 0.013314 8 H 0.005644 0.000751 0.003745 -0.005815 0.055003 0.015342 9 C -0.014194 -0.022928 0.009795 0.001786 0.050760 -0.010844 10 H 0.005424 -0.017449 -0.017120 0.021480 0.005443 -0.001944 11 H -0.016869 -0.001918 0.000769 -0.020834 0.028619 0.000331 12 C 0.338417 0.447756 0.430462 0.004588 -0.005335 0.000119 13 H 0.375490 -0.015526 0.004581 0.001468 -0.000561 -0.000367 14 H -0.015526 0.377258 0.006013 -0.001135 -0.000337 0.000151 15 H 0.004581 0.006013 0.367441 -0.001065 -0.000339 -0.000038 16 O 0.001468 -0.001135 -0.001065 8.758373 -0.229634 0.000913 17 O -0.000561 -0.000337 -0.000339 -0.229634 8.868781 -0.002642 18 H -0.000367 0.000151 -0.000038 0.000913 -0.002642 0.586600 19 O 0.002493 -0.005069 0.004138 0.002760 0.021551 0.041480 20 O -0.003612 -0.000485 -0.004096 0.004733 -0.004106 0.180682 19 20 1 C 0.019003 -0.006717 2 H 0.015711 -0.001610 3 H 0.028518 0.002089 4 H -0.009042 0.002706 5 C 0.036286 -0.007356 6 H 0.012589 -0.027548 7 C -0.407978 -0.165444 8 H -0.026473 0.007660 9 C 0.097011 0.023176 10 H 0.011406 -0.004911 11 H 0.006187 0.007700 12 C -0.009888 -0.014790 13 H 0.002493 -0.003612 14 H -0.005069 -0.000485 15 H 0.004138 -0.004096 16 O 0.002760 0.004733 17 O 0.021551 -0.004106 18 H 0.041480 0.180682 19 O 8.935502 -0.256075 20 O -0.256075 8.569469 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.008831 -0.007645 -0.010914 0.011516 0.005165 -0.000942 2 H -0.007645 -0.005126 -0.001435 0.003011 0.011594 0.000643 3 H -0.010914 -0.001435 0.014642 -0.003412 0.005792 -0.005560 4 H 0.011516 0.003011 -0.003412 0.001371 -0.008131 0.001910 5 C 0.005165 0.011594 0.005792 -0.008131 0.001859 -0.008325 6 H -0.000942 0.000643 -0.005560 0.001910 -0.008325 0.019695 7 C 0.001617 0.000255 0.009934 -0.004584 -0.040766 -0.034109 8 H -0.001597 -0.000835 -0.000641 -0.000106 0.012523 -0.003085 9 C 0.000188 -0.000814 -0.006677 0.001927 0.028448 0.008630 10 H 0.000455 0.000041 -0.000315 0.000104 -0.001739 0.000223 11 H -0.000474 0.000179 -0.001605 0.000349 0.003799 0.001573 12 C -0.000113 -0.000080 0.001106 -0.000118 0.002909 -0.000928 13 H 0.000456 0.000625 0.000506 -0.000231 -0.001064 0.000056 14 H 0.000032 0.000011 0.000304 0.000005 -0.000210 -0.000057 15 H 0.000241 0.000010 -0.000252 -0.000010 0.000346 0.000033 16 O 0.001669 -0.000203 -0.000401 0.001835 -0.003791 -0.000943 17 O 0.001824 0.001702 -0.001095 -0.000716 0.010362 0.016705 18 H -0.000117 -0.000064 0.000111 -0.000003 -0.000469 -0.001085 19 O -0.002226 -0.000482 0.000177 0.000237 0.006882 0.000439 20 O 0.000384 0.000043 -0.001551 0.000281 0.001531 0.004982 7 8 9 10 11 12 1 C 0.001617 -0.001597 0.000188 0.000455 -0.000474 -0.000113 2 H 0.000255 -0.000835 -0.000814 0.000041 0.000179 -0.000080 3 H 0.009934 -0.000641 -0.006677 -0.000315 -0.001605 0.001106 4 H -0.004584 -0.000106 0.001927 0.000104 0.000349 -0.000118 5 C -0.040766 0.012523 0.028448 -0.001739 0.003799 0.002909 6 H -0.034109 -0.003085 0.008630 0.000223 0.001573 -0.000928 7 C 1.119011 0.009226 -0.215904 -0.014752 -0.039021 0.013245 8 H 0.009226 -0.081084 0.006703 0.003903 0.002658 -0.002897 9 C -0.215904 0.006703 0.049372 0.009854 0.015237 -0.009794 10 H -0.014752 0.003903 0.009854 0.009536 0.002268 -0.000062 11 H -0.039021 0.002658 0.015237 0.002268 0.005170 -0.003231 12 C 0.013245 -0.002897 -0.009794 -0.000062 -0.003231 0.033768 13 H 0.000800 -0.000475 0.000452 -0.000195 0.000179 -0.001972 14 H 0.003707 -0.000397 -0.002855 -0.001287 -0.001025 0.001250 15 H -0.004011 0.000054 0.002494 0.000068 0.000879 -0.000028 16 O 0.016325 0.001564 -0.008721 -0.000480 -0.004116 0.000866 17 O -0.163716 -0.052025 0.037093 0.001981 0.008210 -0.002865 18 H 0.010446 -0.000385 -0.002253 -0.000120 -0.000060 0.000133 19 O -0.112791 -0.001775 0.026633 0.002612 0.002173 -0.000232 20 O -0.033128 0.002445 0.009545 0.000190 0.000467 -0.000537 13 14 15 16 17 18 1 C 0.000456 0.000032 0.000241 0.001669 0.001824 -0.000117 2 H 0.000625 0.000011 0.000010 -0.000203 0.001702 -0.000064 3 H 0.000506 0.000304 -0.000252 -0.000401 -0.001095 0.000111 4 H -0.000231 0.000005 -0.000010 0.001835 -0.000716 -0.000003 5 C -0.001064 -0.000210 0.000346 -0.003791 0.010362 -0.000469 6 H 0.000056 -0.000057 0.000033 -0.000943 0.016705 -0.001085 7 C 0.000800 0.003707 -0.004011 0.016325 -0.163716 0.010446 8 H -0.000475 -0.000397 0.000054 0.001564 -0.052025 -0.000385 9 C 0.000452 -0.002855 0.002494 -0.008721 0.037093 -0.002253 10 H -0.000195 -0.001287 0.000068 -0.000480 0.001981 -0.000120 11 H 0.000179 -0.001025 0.000879 -0.004116 0.008210 -0.000060 12 C -0.001972 0.001250 -0.000028 0.000866 -0.002865 0.000133 13 H 0.000149 0.000703 -0.000443 -0.000032 -0.000189 0.000011 14 H 0.000703 -0.000449 -0.000606 0.000204 -0.000180 -0.000003 15 H -0.000443 -0.000606 0.000409 -0.000082 0.000020 0.000017 16 O -0.000032 0.000204 -0.000082 0.077882 -0.039379 -0.000016 17 O -0.000189 -0.000180 0.000020 -0.039379 0.595530 -0.001271 18 H 0.000011 -0.000003 0.000017 -0.000016 -0.001271 0.003028 19 O 0.000126 0.000015 0.000383 -0.001982 0.013630 -0.001306 20 O -0.000124 -0.000035 0.000294 -0.000036 0.003746 -0.001615 19 20 1 C -0.002226 0.000384 2 H -0.000482 0.000043 3 H 0.000177 -0.001551 4 H 0.000237 0.000281 5 C 0.006882 0.001531 6 H 0.000439 0.004982 7 C -0.112791 -0.033128 8 H -0.001775 0.002445 9 C 0.026633 0.009545 10 H 0.002612 0.000190 11 H 0.002173 0.000467 12 C -0.000232 -0.000537 13 H 0.000126 -0.000124 14 H 0.000015 -0.000035 15 H 0.000383 0.000294 16 O -0.001982 -0.000036 17 O 0.013630 0.003746 18 H -0.001306 -0.001615 19 O 0.166594 -0.005434 20 O -0.005434 0.010348 Mulliken charges and spin densities: 1 2 1 C -0.948210 0.008350 2 H 0.313436 0.001430 3 H 0.306069 -0.001285 4 H 0.128529 0.005237 5 C 0.532147 0.026715 6 H 0.402331 -0.000143 7 C 0.566620 0.521783 8 H 0.423572 -0.106225 9 C -0.330758 -0.050442 10 H 0.274018 0.012286 11 H 0.234625 -0.006389 12 C -0.982045 0.030421 13 H 0.300676 -0.000663 14 H 0.238452 -0.000871 15 H 0.202324 -0.000185 16 O -0.478500 0.040161 17 O -0.536119 0.429366 18 H 0.174409 0.004979 19 O -0.520111 0.093674 20 O -0.301465 -0.008202 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.200176 0.013733 5 C 0.934478 0.026572 7 C 0.566620 0.521783 9 C 0.177885 -0.044544 12 C -0.240593 0.028703 16 O -0.478500 0.040161 17 O -0.112547 0.323142 19 O -0.520111 0.093674 20 O -0.127056 -0.003223 Electronic spatial extent (au): = 1259.0340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3390 Y= 0.5563 Z= 0.5769 Tot= 2.4725 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.3442 YY= -50.7487 ZZ= -55.1483 XY= -4.5596 XZ= -5.0419 YZ= -4.7421 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9304 YY= 4.6650 ZZ= 0.2654 XY= -4.5596 XZ= -5.0419 YZ= -4.7421 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7910 YYY= 29.6862 ZZZ= 1.7102 XYY= -8.7401 XXY= 5.4450 XXZ= 6.3876 XZZ= 1.0921 YZZ= 0.7492 YYZ= -7.7982 XYZ= 3.1607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -733.7850 YYYY= -461.3729 ZZZZ= -332.2504 XXXY= 2.2573 XXXZ= -13.9167 YYYX= -19.1483 YYYZ= -14.6649 ZZZX= -2.1217 ZZZY= 0.3890 XXYY= -207.3436 XXZZ= -176.8477 YYZZ= -146.9808 XXYZ= 2.4293 YYXZ= -0.3028 ZZXY= 2.4536 N-N= 5.151985517660D+02 E-N=-2.197158610770D+03 KE= 4.949770368011D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00602 6.76979 2.41563 2.25816 2 H(1) -0.00021 -0.95025 -0.33907 -0.31697 3 H(1) 0.00035 1.54839 0.55250 0.51649 4 H(1) 0.00248 11.10166 3.96135 3.70311 5 C(13) -0.01617 -18.18103 -6.48744 -6.06454 6 H(1) -0.00004 -0.17664 -0.06303 -0.05892 7 C(13) 0.04341 48.80637 17.41533 16.28005 8 H(1) -0.01577 -70.48642 -25.15131 -23.51174 9 C(13) -0.00740 -8.31915 -2.96848 -2.77497 10 H(1) 0.00559 24.97217 8.91069 8.32982 11 H(1) 0.00029 1.29536 0.46222 0.43208 12 C(13) 0.01730 19.44789 6.93949 6.48712 13 H(1) -0.00041 -1.81954 -0.64926 -0.60693 14 H(1) 0.00031 1.39750 0.49866 0.46616 15 H(1) -0.00047 -2.09885 -0.74892 -0.70010 16 O(17) 0.04403 -26.69222 -9.52445 -8.90357 17 O(17) 0.03848 -23.32924 -8.32445 -7.78180 18 H(1) 0.00176 7.88513 2.81361 2.63020 19 O(17) 0.02013 -12.20400 -4.35469 -4.07082 20 O(17) 0.02624 -15.90572 -5.67556 -5.30558 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.010459 0.008469 0.001990 2 Atom -0.002482 0.004508 -0.002026 3 Atom -0.002285 -0.002283 0.004568 4 Atom -0.001038 -0.000514 0.001553 5 Atom 0.032273 -0.001104 -0.031169 6 Atom -0.000195 -0.006631 0.006826 7 Atom -0.069258 -0.176265 0.245523 8 Atom 0.127522 -0.076749 -0.050773 9 Atom 0.011731 -0.004356 -0.007376 10 Atom 0.004307 -0.006293 0.001986 11 Atom -0.001078 0.004739 -0.003660 12 Atom 0.027926 -0.017219 -0.010707 13 Atom 0.002010 -0.001176 -0.000834 14 Atom 0.002948 -0.001450 -0.001498 15 Atom 0.006130 -0.001723 -0.004407 16 Atom 0.185030 -0.186964 0.001934 17 Atom 1.662680 -0.749652 -0.913029 18 Atom -0.002494 0.007944 -0.005450 19 Atom -0.248574 -0.249313 0.497887 20 Atom -0.003041 0.023448 -0.020407 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001102 0.002303 -0.015329 2 Atom -0.002177 0.000889 -0.003982 3 Atom -0.000553 0.003028 -0.004226 4 Atom 0.000622 -0.000804 -0.003782 5 Atom 0.050566 -0.008324 -0.015642 6 Atom -0.000041 -0.005979 0.002738 7 Atom -0.176201 0.358277 -0.266418 8 Atom 0.043626 0.089720 0.005980 9 Atom -0.011560 -0.000363 -0.000618 10 Atom -0.001406 -0.009183 0.002241 11 Atom -0.006838 -0.002573 0.005820 12 Atom -0.010508 0.019976 -0.003547 13 Atom -0.003883 0.002369 -0.003333 14 Atom -0.003415 -0.001255 0.001631 15 Atom 0.000042 0.001837 0.000987 16 Atom -0.009230 -0.247384 0.043388 17 Atom 0.767881 -0.363227 -0.109059 18 Atom -0.002914 0.000195 0.003568 19 Atom -0.059277 0.179438 -0.197438 20 Atom -0.005697 0.015862 -0.012935 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0116 -1.561 -0.557 -0.521 0.7352 -0.3851 -0.5578 1 C(13) Bbb -0.0094 -1.266 -0.452 -0.422 0.6739 0.5040 0.5403 Bcc 0.0211 2.827 1.009 0.943 -0.0730 0.7731 -0.6301 Baa -0.0039 -2.095 -0.748 -0.699 0.1379 0.4517 0.8815 2 H(1) Bbb -0.0030 -1.626 -0.580 -0.542 0.9607 0.1556 -0.2300 Bcc 0.0070 3.721 1.328 1.241 -0.2410 0.8785 -0.4125 Baa -0.0047 -2.505 -0.894 -0.836 -0.4401 0.7539 0.4878 3 H(1) Bbb -0.0028 -1.492 -0.532 -0.498 0.8491 0.5262 -0.0472 Bcc 0.0075 3.997 1.426 1.333 0.2922 -0.3934 0.8717 Baa -0.0034 -1.815 -0.648 -0.605 -0.0031 0.7951 0.6065 4 H(1) Bbb -0.0012 -0.651 -0.232 -0.217 0.9843 -0.1047 0.1424 Bcc 0.0046 2.466 0.880 0.823 -0.1767 -0.5974 0.7822 Baa -0.0436 -5.854 -2.089 -1.953 -0.3945 0.6917 0.6050 5 C(13) Bbb -0.0277 -3.716 -1.326 -1.240 0.4623 -0.4196 0.7812 Bcc 0.0713 9.570 3.415 3.192 0.7942 0.5878 -0.1542 Baa -0.0074 -3.958 -1.412 -1.320 -0.2202 0.9366 -0.2724 6 H(1) Bbb -0.0032 -1.690 -0.603 -0.564 0.8488 0.3216 0.4197 Bcc 0.0106 5.648 2.015 1.884 -0.4807 0.1389 0.8658 Baa -0.3069 -41.189 -14.697 -13.739 0.5393 0.8403 0.0554 7 C(13) Bbb -0.3024 -40.577 -14.479 -13.535 0.6723 -0.3900 -0.6292 Bcc 0.6093 81.765 29.176 27.274 0.5071 -0.3766 0.7752 Baa -0.0973 -51.936 -18.532 -17.324 -0.3899 0.6315 0.6702 8 H(1) Bbb -0.0748 -39.916 -14.243 -13.315 0.1217 0.7567 -0.6423 Bcc 0.1722 91.852 32.775 30.638 0.9128 0.1689 0.3719 Baa -0.0106 -1.417 -0.505 -0.473 0.4520 0.8646 0.2196 9 C(13) Bbb -0.0072 -0.968 -0.345 -0.323 -0.1005 -0.1953 0.9756 Bcc 0.0178 2.385 0.851 0.795 0.8863 -0.4630 -0.0014 Baa -0.0072 -3.820 -1.363 -1.274 -0.3041 0.8087 -0.5035 10 H(1) Bbb -0.0056 -2.978 -1.063 -0.993 0.5999 0.5732 0.5582 Bcc 0.0127 6.798 2.426 2.268 0.7400 -0.1323 -0.6594 Baa -0.0069 -3.702 -1.321 -1.235 -0.3372 -0.5707 0.7487 11 H(1) Bbb -0.0049 -2.603 -0.929 -0.868 0.8029 0.2409 0.5453 Bcc 0.0118 6.304 2.250 2.103 -0.4916 0.7850 0.3770 Baa -0.0201 -2.700 -0.964 -0.901 0.3895 0.7409 -0.5471 12 C(13) Bbb -0.0185 -2.478 -0.884 -0.827 -0.1754 0.6429 0.7456 Bcc 0.0386 5.178 1.848 1.727 0.9042 -0.1944 0.3804 Baa -0.0047 -2.506 -0.894 -0.836 0.2817 0.8050 0.5220 13 H(1) Bbb -0.0019 -1.031 -0.368 -0.344 -0.6591 -0.2330 0.7150 Bcc 0.0066 3.537 1.262 1.180 0.6972 -0.5455 0.4650 Baa -0.0037 -1.974 -0.704 -0.658 0.3506 0.8369 -0.4202 14 H(1) Bbb -0.0016 -0.873 -0.311 -0.291 0.4279 0.2560 0.8668 Bcc 0.0053 2.847 1.016 0.950 0.8330 -0.4838 -0.2684 Baa -0.0050 -2.669 -0.952 -0.890 -0.1551 -0.2828 0.9465 15 H(1) Bbb -0.0014 -0.770 -0.275 -0.257 -0.0720 0.9588 0.2747 Bcc 0.0064 3.439 1.227 1.147 0.9853 0.0255 0.1691 Baa -0.2113 15.287 5.455 5.099 -0.3021 0.8028 -0.5140 16 O(17) Bbb -0.1479 10.703 3.819 3.570 0.4907 0.5932 0.6382 Bcc 0.3592 -25.990 -9.274 -8.669 0.8173 -0.0593 -0.5732 Baa -0.9742 70.495 25.154 23.514 -0.2338 0.9327 0.2744 17 O(17) Bbb -0.9626 69.653 24.854 23.234 0.1992 -0.2303 0.9525 Bcc 1.9368 -140.148 -50.008 -46.748 0.9517 0.2774 -0.1319 Baa -0.0066 -3.503 -1.250 -1.168 -0.2429 -0.2774 0.9295 18 H(1) Bbb -0.0029 -1.556 -0.555 -0.519 0.9431 0.1567 0.2932 Bcc 0.0095 5.059 1.805 1.688 -0.2270 0.9479 0.2235 Baa -0.3091 22.365 7.981 7.460 0.5967 0.8000 0.0630 19 O(17) Bbb -0.2802 20.272 7.233 6.762 0.7719 -0.5507 -0.3178 Bcc 0.5892 -42.637 -15.214 -14.222 0.2195 -0.2383 0.9461 Baa -0.0311 2.253 0.804 0.751 -0.4608 0.1588 0.8732 20 O(17) Bbb 0.0010 -0.072 -0.026 -0.024 0.8319 0.4200 0.3627 Bcc 0.0301 -2.181 -0.778 -0.727 -0.3092 0.8935 -0.3257 --------------------------------------------------------------------------------- 1\1\GINC-NODE354\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,-0.3483695943,-1.4658694482,1.5360576745\H,0.1184384835, -2.2782138082,0.9811871097\H,0.3717041807,-1.0590006058,2.2446635243\H ,-1.1893141539,-1.8694261742,2.0983324054\C,-0.8308838202,-0.372917903 5,0.6121054365\H,-1.3429061632,0.4148807823,1.1651640186\C,0.222495474 5,0.3197357433,-0.2988099182\H,-0.7710083687,0.5394438508,-1.143247576 3\C,1.2599038812,-0.5205144349,-1.0010096278\H,1.547163679,-0.00072928 31,-1.9166053149\H,0.7633443592,-1.4420698182,-1.3066666356\C,2.518369 9656,-0.827249496,-0.1850469073\H,2.2872850565,-1.373132525,0.72763464 15\H,3.1994389017,-1.4375575208,-0.7767816222\H,3.037846812,0.08798429 91,0.0924354705\O,-1.706966695,-0.9397965027,-0.3445500482\O,-1.949516 6017,0.0910391458,-1.2486277874\H,-0.3375597779,2.9132345587,-0.024613 136\O,0.8278414689,1.4598138786,0.1677753996\O,-0.1197240877,2.3570242 62,0.7323138931\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8118658\S2 =0.759607\S2-1=0.\S2A=0.750045\RMSD=4.915e-09\RMSF=6.297e-07\Dipole=0. 9262114,0.1836307,0.2337365\Quadrupole=-3.8567895,3.6477991,0.2089905, -3.1008733,-3.8912333,-3.4433284\PG=C01 [X(C5H11O4)]\\@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 5 days 22 hours 5 minutes 19.5 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 20:54:10 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-ss-16ooh-avtz-14-ts090.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.3483695943,-1.4658694482,1.5360576745 H,0,0.1184384835,-2.2782138082,0.9811871097 H,0,0.3717041807,-1.0590006058,2.2446635243 H,0,-1.1893141539,-1.8694261742,2.0983324054 C,0,-0.8308838202,-0.3729179035,0.6121054365 H,0,-1.3429061632,0.4148807823,1.1651640186 C,0,0.2224954745,0.3197357433,-0.2988099182 H,0,-0.7710083687,0.5394438508,-1.1432475763 C,0,1.2599038812,-0.5205144349,-1.0010096278 H,0,1.547163679,-0.0007292831,-1.9166053149 H,0,0.7633443592,-1.4420698182,-1.3066666356 C,0,2.5183699656,-0.827249496,-0.1850469073 H,0,2.2872850565,-1.373132525,0.7276346415 H,0,3.1994389017,-1.4375575208,-0.7767816222 H,0,3.037846812,0.0879842991,0.0924354705 O,0,-1.706966695,-0.9397965027,-0.3445500482 O,0,-1.9495166017,0.0910391458,-1.2486277874 H,0,-0.3375597779,2.9132345587,-0.024613136 O,0,0.8278414689,1.4598138786,0.1677753996 O,0,-0.1197240877,2.357024262,0.7323138931 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5103 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0903 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5554 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4156 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3223 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5084 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3726 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2653 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0913 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0905 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5309 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0883 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0883 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3924 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9642 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4218 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0748 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5212 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.4132 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.2416 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.8105 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.7118 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.2605 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.6575 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 108.7442 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.0595 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.969 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 101.6352 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 86.5114 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 119.3636 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 118.0024 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 108.1804 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 114.2334 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 108.519 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 133.9565 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 107.8349 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 106.7412 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 115.3946 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.6898 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.0396 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.7556 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.8973 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.6765 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.086 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.8972 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.0198 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.1339 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.4846 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 92.6387 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 111.4196 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 101.7051 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 177.0991 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -58.8932 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 55.8332 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -61.9446 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 62.0631 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 176.7895 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 56.9035 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -179.0887 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -64.3623 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 151.8086 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 42.8812 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -92.5127 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -82.1021 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 168.9705 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 33.5766 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 33.233 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -75.6944 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 148.9117 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -172.1305 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 65.8158 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -47.3565 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -13.8665 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) 105.9388 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) -133.1016 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 151.855 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) 37.5358 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) -85.999 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 55.4656 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -58.8535 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 177.6117 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) -68.9795 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 176.7014 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) 53.1665 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) -45.6728 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) 53.7535 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) 174.5252 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -13.0595 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 60.1684 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 179.8694 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -60.6493 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.3327 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -58.6318 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 60.8496 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -61.224 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 58.477 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 177.9583 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 35.6332 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -92.4243 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 -0.348370 -1.465869 1.536058 2 1 0 0.118438 -2.278214 0.981187 3 1 0 0.371704 -1.059001 2.244664 4 1 0 -1.189314 -1.869426 2.098332 5 6 0 -0.830884 -0.372918 0.612105 6 1 0 -1.342906 0.414881 1.165164 7 6 0 0.222495 0.319736 -0.298810 8 1 0 -0.771008 0.539444 -1.143248 9 6 0 1.259904 -0.520514 -1.001010 10 1 0 1.547164 -0.000729 -1.916605 11 1 0 0.763344 -1.442070 -1.306667 12 6 0 2.518370 -0.827249 -0.185047 13 1 0 2.287285 -1.373133 0.727635 14 1 0 3.199439 -1.437558 -0.776782 15 1 0 3.037847 0.087984 0.092435 16 8 0 -1.706967 -0.939797 -0.344550 17 8 0 -1.949517 0.091039 -1.248628 18 1 0 -0.337560 2.913235 -0.024613 19 8 0 0.827841 1.459814 0.167775 20 8 0 -0.119724 2.357024 0.732314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088896 0.000000 3 H 1.089115 1.773978 0.000000 4 H 1.089127 1.767863 1.764931 0.000000 5 C 1.510315 2.160460 2.140601 2.139364 0.000000 6 H 2.159603 3.069550 2.505501 2.472337 1.090260 7 C 2.623168 2.898027 2.896970 3.540046 1.555360 8 H 3.373215 3.639167 3.916473 4.060231 1.979205 9 C 3.149119 2.884710 3.407823 4.174225 2.644866 10 H 4.202447 3.952897 4.451719 5.205772 3.491133 11 H 3.052467 2.519785 3.593337 3.948358 2.714099 12 C 3.404149 3.037280 3.250442 4.477374 3.472660 13 H 2.758410 2.363759 2.463637 3.769862 3.276699 14 H 4.235206 3.645507 4.155541 5.264404 4.393855 15 H 3.995619 3.861569 3.613305 5.071880 3.930593 16 O 2.378912 2.623174 3.322515 2.664554 1.415649 17 O 3.569609 3.855110 4.348993 3.952654 2.220118 18 H 4.648910 5.307608 4.629398 5.301531 3.383427 19 O 3.437338 3.890725 3.296354 4.345090 2.511514 20 O 3.913157 4.648020 3.768014 4.568688 2.823612 6 7 8 9 10 6 H 0.000000 7 C 2.145403 0.000000 8 H 2.381459 1.322269 0.000000 9 C 3.513103 1.508417 2.295288 0.000000 10 H 4.245296 2.115350 2.502757 1.091334 0.000000 11 H 3.740923 2.100536 2.511442 1.090533 1.750389 12 C 4.274975 2.568960 3.688632 1.530888 2.150505 13 H 4.070223 2.860550 4.063411 2.184189 3.069735 14 H 5.275943 3.489804 4.450537 2.157091 2.468539 15 H 4.522013 2.851839 4.029653 2.174161 2.503248 16 O 2.060807 2.304634 1.924081 3.067419 3.733975 17 O 2.509829 2.381616 1.265327 3.276537 3.561094 18 H 2.944157 2.667411 2.659719 3.910994 3.952594 19 O 2.607454 1.372561 2.263224 2.339751 2.644854 20 O 2.335692 2.308869 2.691747 3.631530 3.918455 11 12 13 14 15 11 H 0.000000 12 C 2.171670 0.000000 13 H 2.542741 1.088290 0.000000 14 H 2.493061 1.089257 1.760524 0.000000 15 H 3.077647 1.088350 1.761160 1.763215 0.000000 16 O 2.698219 4.229844 4.158294 4.950496 4.874479 17 O 3.116634 4.683638 4.898969 5.391752 5.164519 18 H 4.671651 4.708853 5.082188 5.657341 4.403307 19 O 3.255621 2.865838 3.235584 3.861531 2.602252 20 O 4.401178 4.235645 4.439345 5.262420 3.940589 16 17 18 19 20 16 O 0.000000 17 O 1.392411 0.000000 18 H 4.101644 3.472953 0.000000 19 O 3.527869 3.404917 1.872860 0.000000 20 O 3.814184 3.522351 0.964241 1.421819 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 -0.285242 -1.512858 1.512361 2 1 0 0.208898 -2.298182 0.942459 3 1 0 0.424739 -1.085459 2.219062 4 1 0 -1.102962 -1.957869 2.077603 5 6 0 -0.821960 -0.429314 0.607421 6 1 0 -1.360280 0.329639 1.175637 7 6 0 0.192469 0.317680 -0.304762 8 1 0 -0.817941 0.506663 -1.136479 9 6 0 1.256319 -0.470074 -1.027942 10 1 0 1.512402 0.072579 -1.939512 11 1 0 0.795047 -1.407480 -1.340607 12 6 0 2.534746 -0.734685 -0.228428 13 1 0 2.335833 -1.301051 0.679338 14 1 0 3.234239 -1.308836 -0.834679 15 1 0 3.018883 0.197707 0.055759 16 8 0 -1.683780 -1.019919 -0.347835 17 8 0 -1.977983 0.011246 -1.236065 18 1 0 -0.471192 2.882152 0.008475 19 8 0 0.755084 1.475889 0.170570 20 8 0 -0.222778 2.325990 0.755961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6706661 1.4100534 1.1023383 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 515.2112476639 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 = 515.1985517660 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts090.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 = 0.7596 S= 0.5048 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) = -497.811865808 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7596, 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 0.80669579D+02 **** Warning!!: The largest beta MO coefficient is 0.80708873D+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= 8.21D+01 2.99D+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= 1.62D+01 4.30D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.70D-01 1.37D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.59D-02 1.42D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.56D-04 1.54D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.74D-06 1.85D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.78D-08 2.00D-05. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 5.03D-10 2.23D-06. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 5.37D-12 1.50D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 6.56D-14 1.64D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.57D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 483 with 63 vectors. Isotropic polarizability for W= 0.000000 88.78 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 -- -19.35871 -19.33672 -19.31829 -19.30272 -10.37322 Alpha occ. eigenvalues -- -10.35649 -10.30564 -10.29197 -10.28720 -1.27812 Alpha occ. eigenvalues -- -1.24682 -1.06124 -0.98466 -0.90110 -0.85538 Alpha occ. eigenvalues -- -0.80410 -0.73920 -0.69423 -0.64256 -0.63707 Alpha occ. eigenvalues -- -0.60116 -0.58121 -0.56317 -0.53797 -0.53094 Alpha occ. eigenvalues -- -0.51455 -0.49672 -0.49271 -0.47847 -0.46556 Alpha occ. eigenvalues -- -0.45834 -0.44074 -0.42603 -0.41930 -0.40494 Alpha occ. eigenvalues -- -0.33835 -0.30688 Alpha virt. eigenvalues -- 0.02750 0.03203 0.03545 0.04406 0.05137 Alpha virt. eigenvalues -- 0.05357 0.06041 0.06467 0.06599 0.07615 Alpha virt. eigenvalues -- 0.08107 0.08824 0.09491 0.10950 0.11360 Alpha virt. eigenvalues -- 0.11425 0.11909 0.12328 0.12561 0.13075 Alpha virt. eigenvalues -- 0.13186 0.13581 0.14287 0.14657 0.15035 Alpha virt. eigenvalues -- 0.15354 0.16107 0.16299 0.16672 0.18209 Alpha virt. eigenvalues -- 0.18489 0.19021 0.19569 0.19746 0.20473 Alpha virt. eigenvalues -- 0.20577 0.21869 0.22179 0.22651 0.23322 Alpha virt. eigenvalues -- 0.23983 0.24001 0.24531 0.25307 0.25502 Alpha virt. eigenvalues -- 0.26208 0.26783 0.27038 0.28195 0.28300 Alpha virt. eigenvalues -- 0.28783 0.29071 0.29378 0.29936 0.30297 Alpha virt. eigenvalues -- 0.30963 0.31463 0.31902 0.32637 0.32998 Alpha virt. eigenvalues -- 0.33753 0.34063 0.34833 0.35175 0.35385 Alpha virt. eigenvalues -- 0.36522 0.36544 0.37543 0.37956 0.38233 Alpha virt. eigenvalues -- 0.38351 0.38849 0.39659 0.40195 0.40552 Alpha virt. eigenvalues -- 0.40889 0.41120 0.41879 0.42252 0.42823 Alpha virt. eigenvalues -- 0.42943 0.43602 0.44611 0.44741 0.45159 Alpha virt. eigenvalues -- 0.45853 0.46350 0.46453 0.47543 0.47851 Alpha virt. eigenvalues -- 0.48222 0.48855 0.49303 0.49978 0.50256 Alpha virt. eigenvalues -- 0.50842 0.51752 0.52298 0.52527 0.53537 Alpha virt. eigenvalues -- 0.54008 0.54436 0.55059 0.55395 0.56492 Alpha virt. eigenvalues -- 0.56671 0.57385 0.57599 0.58119 0.58793 Alpha virt. eigenvalues -- 0.59234 0.60056 0.60904 0.61039 0.61511 Alpha virt. eigenvalues -- 0.62292 0.63631 0.64103 0.64474 0.64634 Alpha virt. eigenvalues -- 0.65148 0.65734 0.67635 0.68458 0.69248 Alpha virt. eigenvalues -- 0.69904 0.70503 0.71790 0.72624 0.73656 Alpha virt. eigenvalues -- 0.74934 0.75151 0.76223 0.76889 0.77125 Alpha virt. eigenvalues -- 0.78564 0.78923 0.79639 0.79873 0.80416 Alpha virt. eigenvalues -- 0.80961 0.81772 0.82534 0.82999 0.84026 Alpha virt. eigenvalues -- 0.84373 0.84970 0.85093 0.85810 0.86974 Alpha virt. eigenvalues -- 0.87599 0.88009 0.88497 0.88687 0.89458 Alpha virt. eigenvalues -- 0.90211 0.91414 0.91752 0.92039 0.92993 Alpha virt. eigenvalues -- 0.93230 0.93787 0.94130 0.95240 0.95843 Alpha virt. eigenvalues -- 0.96821 0.97132 0.97337 0.97720 0.98903 Alpha virt. eigenvalues -- 1.00126 1.00268 1.00966 1.02249 1.02458 Alpha virt. eigenvalues -- 1.03361 1.03911 1.04229 1.05042 1.05989 Alpha virt. eigenvalues -- 1.06362 1.06816 1.07548 1.08114 1.08953 Alpha virt. eigenvalues -- 1.09690 1.10779 1.10908 1.11995 1.12855 Alpha virt. eigenvalues -- 1.13527 1.13848 1.14993 1.15440 1.15851 Alpha virt. eigenvalues -- 1.16684 1.16890 1.18423 1.18961 1.19405 Alpha virt. eigenvalues -- 1.20678 1.21348 1.21922 1.22293 1.23245 Alpha virt. eigenvalues -- 1.24052 1.24819 1.25727 1.26096 1.27345 Alpha virt. eigenvalues -- 1.27594 1.28521 1.28805 1.29406 1.30523 Alpha virt. eigenvalues -- 1.31261 1.32296 1.33317 1.34648 1.35736 Alpha virt. eigenvalues -- 1.36037 1.36300 1.37006 1.38045 1.38592 Alpha virt. eigenvalues -- 1.39527 1.41228 1.42050 1.43004 1.43243 Alpha virt. eigenvalues -- 1.44362 1.45550 1.46091 1.46552 1.47323 Alpha virt. eigenvalues -- 1.48321 1.49788 1.49877 1.51221 1.51431 Alpha virt. eigenvalues -- 1.52492 1.53080 1.54110 1.54119 1.54579 Alpha virt. eigenvalues -- 1.55639 1.56470 1.56550 1.58069 1.59212 Alpha virt. eigenvalues -- 1.59819 1.60594 1.61055 1.61927 1.62091 Alpha virt. eigenvalues -- 1.62847 1.63468 1.63866 1.64363 1.64965 Alpha virt. eigenvalues -- 1.65057 1.66663 1.68197 1.68693 1.69949 Alpha virt. eigenvalues -- 1.70137 1.70631 1.71342 1.72118 1.73506 Alpha virt. eigenvalues -- 1.74748 1.75093 1.76158 1.76256 1.77336 Alpha virt. eigenvalues -- 1.79034 1.79916 1.80564 1.81142 1.81647 Alpha virt. eigenvalues -- 1.83203 1.83927 1.84926 1.85337 1.86274 Alpha virt. eigenvalues -- 1.86780 1.87911 1.89332 1.90543 1.92084 Alpha virt. eigenvalues -- 1.92372 1.93859 1.94878 1.95620 1.95855 Alpha virt. eigenvalues -- 1.97246 1.98738 1.99537 2.00142 2.00964 Alpha virt. eigenvalues -- 2.02689 2.03910 2.04538 2.05697 2.07889 Alpha virt. eigenvalues -- 2.08062 2.09045 2.10436 2.12098 2.12228 Alpha virt. eigenvalues -- 2.12580 2.14397 2.16184 2.16922 2.17906 Alpha virt. eigenvalues -- 2.18504 2.19330 2.20253 2.21107 2.21911 Alpha virt. eigenvalues -- 2.22892 2.24387 2.25433 2.26157 2.27337 Alpha virt. eigenvalues -- 2.27966 2.29663 2.30530 2.31683 2.33061 Alpha virt. eigenvalues -- 2.33968 2.35393 2.36858 2.37104 2.38579 Alpha virt. eigenvalues -- 2.39027 2.41238 2.42629 2.43801 2.44248 Alpha virt. eigenvalues -- 2.44707 2.47305 2.49962 2.51091 2.52882 Alpha virt. eigenvalues -- 2.53236 2.55386 2.56358 2.57848 2.59160 Alpha virt. eigenvalues -- 2.59770 2.62199 2.63579 2.67164 2.68259 Alpha virt. eigenvalues -- 2.70385 2.70923 2.72505 2.73723 2.75843 Alpha virt. eigenvalues -- 2.77010 2.79564 2.79861 2.81266 2.83237 Alpha virt. eigenvalues -- 2.84749 2.87500 2.89157 2.93124 2.94175 Alpha virt. eigenvalues -- 2.95166 2.96916 2.99726 3.00462 3.02376 Alpha virt. eigenvalues -- 3.05638 3.09086 3.10714 3.11678 3.13929 Alpha virt. eigenvalues -- 3.14609 3.15947 3.16846 3.18688 3.22223 Alpha virt. eigenvalues -- 3.23319 3.25311 3.27068 3.28966 3.30576 Alpha virt. eigenvalues -- 3.31255 3.32100 3.32778 3.35117 3.37098 Alpha virt. eigenvalues -- 3.38325 3.40178 3.40426 3.40764 3.43026 Alpha virt. eigenvalues -- 3.44727 3.45379 3.46217 3.48183 3.49341 Alpha virt. eigenvalues -- 3.50333 3.50994 3.52850 3.55191 3.56721 Alpha virt. eigenvalues -- 3.57359 3.58155 3.59588 3.61213 3.61703 Alpha virt. eigenvalues -- 3.62531 3.63650 3.65253 3.67835 3.68235 Alpha virt. eigenvalues -- 3.68463 3.70108 3.71067 3.73834 3.74845 Alpha virt. eigenvalues -- 3.76708 3.77373 3.77948 3.79201 3.80165 Alpha virt. eigenvalues -- 3.80843 3.83007 3.85015 3.86613 3.87599 Alpha virt. eigenvalues -- 3.89004 3.90778 3.92131 3.93348 3.94344 Alpha virt. eigenvalues -- 3.94851 3.95425 3.99054 3.99803 4.01254 Alpha virt. eigenvalues -- 4.01616 4.03549 4.04565 4.05290 4.08572 Alpha virt. eigenvalues -- 4.08768 4.09717 4.11768 4.12837 4.13793 Alpha virt. eigenvalues -- 4.14776 4.16323 4.18089 4.19464 4.20457 Alpha virt. eigenvalues -- 4.21638 4.24003 4.25587 4.25759 4.28415 Alpha virt. eigenvalues -- 4.28607 4.30487 4.32280 4.33289 4.34845 Alpha virt. eigenvalues -- 4.35766 4.36787 4.39174 4.40035 4.40359 Alpha virt. eigenvalues -- 4.42345 4.45763 4.47456 4.48048 4.49457 Alpha virt. eigenvalues -- 4.51929 4.52588 4.55003 4.56294 4.57218 Alpha virt. eigenvalues -- 4.58082 4.59216 4.61577 4.62369 4.63566 Alpha virt. eigenvalues -- 4.64870 4.66818 4.68024 4.69214 4.70020 Alpha virt. eigenvalues -- 4.70632 4.74876 4.75626 4.77640 4.80238 Alpha virt. eigenvalues -- 4.82939 4.84549 4.85249 4.86294 4.87957 Alpha virt. eigenvalues -- 4.89647 4.91575 4.93622 4.95758 4.97442 Alpha virt. eigenvalues -- 4.98964 5.00194 5.00863 5.01876 5.02936 Alpha virt. eigenvalues -- 5.04565 5.06062 5.07300 5.09759 5.11562 Alpha virt. eigenvalues -- 5.13485 5.14350 5.15927 5.17925 5.19948 Alpha virt. eigenvalues -- 5.21211 5.22729 5.25359 5.26745 5.27305 Alpha virt. eigenvalues -- 5.28316 5.30296 5.31519 5.34624 5.35219 Alpha virt. eigenvalues -- 5.38935 5.40984 5.43800 5.45481 5.47655 Alpha virt. eigenvalues -- 5.48683 5.50704 5.52762 5.54798 5.60247 Alpha virt. eigenvalues -- 5.63219 5.64938 5.67308 5.71007 5.73157 Alpha virt. eigenvalues -- 5.76614 5.81106 5.85049 5.89109 5.93269 Alpha virt. eigenvalues -- 5.94416 5.95185 5.96660 5.98970 6.00814 Alpha virt. eigenvalues -- 6.02247 6.04836 6.07347 6.11527 6.12541 Alpha virt. eigenvalues -- 6.19438 6.23821 6.26633 6.30941 6.31703 Alpha virt. eigenvalues -- 6.39508 6.42153 6.47344 6.48706 6.49783 Alpha virt. eigenvalues -- 6.52809 6.55841 6.56622 6.58637 6.61269 Alpha virt. eigenvalues -- 6.64211 6.65476 6.68411 6.69873 6.71485 Alpha virt. eigenvalues -- 6.72786 6.74800 6.75938 6.79665 6.81315 Alpha virt. eigenvalues -- 6.89969 6.91919 6.92673 6.93991 6.97038 Alpha virt. eigenvalues -- 6.99196 7.01169 7.03280 7.05324 7.07404 Alpha virt. eigenvalues -- 7.08596 7.12526 7.13350 7.16464 7.21624 Alpha virt. eigenvalues -- 7.25413 7.30276 7.32822 7.36926 7.43926 Alpha virt. eigenvalues -- 7.47532 7.54105 7.65330 7.69310 7.73741 Alpha virt. eigenvalues -- 7.78602 7.92239 8.01626 8.23350 8.39704 Alpha virt. eigenvalues -- 8.43198 14.14727 15.00648 15.30660 15.72907 Alpha virt. eigenvalues -- 17.14982 17.45905 17.96246 18.70795 19.26395 Beta occ. eigenvalues -- -19.35560 -19.33669 -19.31672 -19.29151 -10.36695 Beta occ. eigenvalues -- -10.35624 -10.30589 -10.29181 -10.28671 -1.27318 Beta occ. eigenvalues -- -1.23447 -1.05629 -0.96604 -0.89513 -0.84965 Beta occ. eigenvalues -- -0.79505 -0.73650 -0.68998 -0.63090 -0.62623 Beta occ. eigenvalues -- -0.58998 -0.57506 -0.55678 -0.53425 -0.52355 Beta occ. eigenvalues -- -0.50841 -0.49185 -0.48250 -0.46786 -0.46046 Beta occ. eigenvalues -- -0.45301 -0.43647 -0.41494 -0.40068 -0.39163 Beta occ. eigenvalues -- -0.32103 Beta virt. eigenvalues -- -0.05033 0.02834 0.03320 0.03614 0.04454 Beta virt. eigenvalues -- 0.05233 0.05397 0.06090 0.06506 0.06696 Beta virt. eigenvalues -- 0.07685 0.08351 0.08896 0.09614 0.11078 Beta virt. eigenvalues -- 0.11459 0.11497 0.11980 0.12447 0.12650 Beta virt. eigenvalues -- 0.13149 0.13293 0.13627 0.14585 0.14749 Beta virt. eigenvalues -- 0.15234 0.15453 0.16170 0.16389 0.16787 Beta virt. eigenvalues -- 0.18317 0.18564 0.19069 0.19693 0.19990 Beta virt. eigenvalues -- 0.20521 0.20974 0.22019 0.22334 0.22876 Beta virt. eigenvalues -- 0.23633 0.24095 0.24273 0.24632 0.25595 Beta virt. eigenvalues -- 0.25804 0.26286 0.27147 0.27256 0.28295 Beta virt. eigenvalues -- 0.28400 0.28887 0.29197 0.29676 0.30179 Beta virt. eigenvalues -- 0.30438 0.31098 0.31686 0.31988 0.32779 Beta virt. eigenvalues -- 0.33144 0.33845 0.34378 0.34902 0.35330 Beta virt. eigenvalues -- 0.35527 0.36598 0.36645 0.37660 0.38266 Beta virt. eigenvalues -- 0.38461 0.38502 0.38995 0.39787 0.40422 Beta virt. eigenvalues -- 0.40727 0.41011 0.41238 0.41986 0.42318 Beta virt. eigenvalues -- 0.43019 0.43135 0.43675 0.44720 0.44842 Beta virt. eigenvalues -- 0.45402 0.45966 0.46473 0.46558 0.47690 Beta virt. eigenvalues -- 0.47961 0.48330 0.49062 0.49388 0.50094 Beta virt. eigenvalues -- 0.50365 0.50982 0.51874 0.52375 0.52608 Beta virt. eigenvalues -- 0.53645 0.54129 0.54502 0.55181 0.55518 Beta virt. eigenvalues -- 0.56656 0.56719 0.57582 0.57663 0.58321 Beta virt. eigenvalues -- 0.58877 0.59344 0.60132 0.61003 0.61150 Beta virt. eigenvalues -- 0.61567 0.62358 0.63735 0.64196 0.64627 Beta virt. eigenvalues -- 0.64754 0.65245 0.65819 0.67711 0.68638 Beta virt. eigenvalues -- 0.69402 0.70003 0.70551 0.71898 0.72678 Beta virt. eigenvalues -- 0.73720 0.75064 0.75330 0.76340 0.76960 Beta virt. eigenvalues -- 0.77219 0.78635 0.79045 0.79731 0.79950 Beta virt. eigenvalues -- 0.80601 0.81068 0.81894 0.82589 0.83088 Beta virt. eigenvalues -- 0.84099 0.84408 0.85039 0.85244 0.85902 Beta virt. eigenvalues -- 0.87066 0.87708 0.88053 0.88571 0.88751 Beta virt. eigenvalues -- 0.89596 0.90321 0.91581 0.91896 0.92093 Beta virt. eigenvalues -- 0.93074 0.93322 0.93898 0.94226 0.95435 Beta virt. eigenvalues -- 0.95965 0.96892 0.97187 0.97389 0.97864 Beta virt. eigenvalues -- 0.99032 1.00269 1.00372 1.01020 1.02343 Beta virt. eigenvalues -- 1.02575 1.03455 1.04193 1.04331 1.05142 Beta virt. eigenvalues -- 1.06054 1.06435 1.06901 1.07635 1.08219 Beta virt. eigenvalues -- 1.09026 1.09831 1.10842 1.10951 1.12084 Beta virt. eigenvalues -- 1.12926 1.13686 1.14076 1.15046 1.15486 Beta virt. eigenvalues -- 1.15929 1.16747 1.17025 1.18558 1.19092 Beta virt. eigenvalues -- 1.19443 1.20782 1.21387 1.22002 1.22382 Beta virt. eigenvalues -- 1.23361 1.24077 1.24866 1.25779 1.26170 Beta virt. eigenvalues -- 1.27404 1.27702 1.28616 1.28867 1.29526 Beta virt. eigenvalues -- 1.30594 1.31334 1.32407 1.33475 1.34721 Beta virt. eigenvalues -- 1.35800 1.36118 1.36374 1.37095 1.38170 Beta virt. eigenvalues -- 1.38725 1.39705 1.41324 1.42089 1.43105 Beta virt. eigenvalues -- 1.43395 1.44455 1.45626 1.46189 1.46672 Beta virt. eigenvalues -- 1.47443 1.48426 1.49958 1.50019 1.51383 Beta virt. eigenvalues -- 1.51549 1.52648 1.53179 1.54165 1.54284 Beta virt. eigenvalues -- 1.54706 1.55854 1.56555 1.56624 1.58183 Beta virt. eigenvalues -- 1.59334 1.59992 1.60741 1.61203 1.62045 Beta virt. eigenvalues -- 1.62227 1.62956 1.63580 1.64031 1.64460 Beta virt. eigenvalues -- 1.65106 1.65228 1.66776 1.68300 1.68755 Beta virt. eigenvalues -- 1.70073 1.70263 1.70846 1.71453 1.72255 Beta virt. eigenvalues -- 1.73718 1.74887 1.75255 1.76309 1.76476 Beta virt. eigenvalues -- 1.77480 1.79250 1.80092 1.80785 1.81317 Beta virt. eigenvalues -- 1.81812 1.83334 1.84102 1.85107 1.85513 Beta virt. eigenvalues -- 1.86395 1.86940 1.88043 1.89478 1.90648 Beta virt. eigenvalues -- 1.92260 1.92626 1.94263 1.95004 1.95748 Beta virt. eigenvalues -- 1.96034 1.97411 1.98829 1.99863 2.00234 Beta virt. eigenvalues -- 2.01119 2.02867 2.03980 2.04737 2.05894 Beta virt. eigenvalues -- 2.08038 2.08189 2.09203 2.10634 2.12269 Beta virt. eigenvalues -- 2.12412 2.12648 2.14543 2.16338 2.17072 Beta virt. eigenvalues -- 2.18056 2.18791 2.19519 2.20469 2.21285 Beta virt. eigenvalues -- 2.22058 2.23199 2.24748 2.25687 2.26333 Beta virt. eigenvalues -- 2.27511 2.28189 2.29929 2.30642 2.31865 Beta virt. eigenvalues -- 2.33301 2.34310 2.35762 2.37167 2.37338 Beta virt. eigenvalues -- 2.38821 2.39287 2.41470 2.42883 2.44049 Beta virt. eigenvalues -- 2.44415 2.44955 2.47736 2.50185 2.51448 Beta virt. eigenvalues -- 2.53059 2.53505 2.55651 2.56645 2.58107 Beta virt. eigenvalues -- 2.59418 2.60069 2.62470 2.63807 2.67484 Beta virt. eigenvalues -- 2.68659 2.70611 2.71088 2.72787 2.74043 Beta virt. eigenvalues -- 2.76053 2.77482 2.79853 2.80029 2.81503 Beta virt. eigenvalues -- 2.83544 2.85035 2.87752 2.89464 2.93361 Beta virt. eigenvalues -- 2.94568 2.95444 2.97496 3.00231 3.00963 Beta virt. eigenvalues -- 3.02697 3.06036 3.09323 3.10954 3.11983 Beta virt. eigenvalues -- 3.14076 3.14848 3.16217 3.17179 3.19030 Beta virt. eigenvalues -- 3.22498 3.23643 3.25584 3.27315 3.29292 Beta virt. eigenvalues -- 3.30846 3.31537 3.32375 3.33059 3.35289 Beta virt. eigenvalues -- 3.37568 3.38519 3.40441 3.40780 3.41031 Beta virt. eigenvalues -- 3.43237 3.44900 3.45840 3.46525 3.48531 Beta virt. eigenvalues -- 3.49617 3.50554 3.51239 3.53240 3.55424 Beta virt. eigenvalues -- 3.56993 3.57564 3.58543 3.59817 3.61488 Beta virt. eigenvalues -- 3.61871 3.62783 3.63851 3.65455 3.68005 Beta virt. eigenvalues -- 3.68479 3.68758 3.70284 3.71242 3.73952 Beta virt. eigenvalues -- 3.75142 3.76895 3.77564 3.78146 3.79411 Beta virt. eigenvalues -- 3.80321 3.81156 3.83295 3.85278 3.87092 Beta virt. eigenvalues -- 3.88003 3.89197 3.91175 3.92836 3.93532 Beta virt. eigenvalues -- 3.94841 3.95023 3.95551 3.99312 4.00086 Beta virt. eigenvalues -- 4.01526 4.01952 4.03694 4.04801 4.05588 Beta virt. eigenvalues -- 4.08709 4.09332 4.09923 4.11929 4.13187 Beta virt. eigenvalues -- 4.13966 4.15074 4.16576 4.18324 4.19834 Beta virt. eigenvalues -- 4.20645 4.22044 4.24164 4.25766 4.26067 Beta virt. eigenvalues -- 4.28734 4.29004 4.30690 4.32785 4.33835 Beta virt. eigenvalues -- 4.35035 4.36288 4.37143 4.39338 4.40476 Beta virt. eigenvalues -- 4.41046 4.42483 4.45972 4.47740 4.48215 Beta virt. eigenvalues -- 4.49574 4.52332 4.52792 4.55116 4.56530 Beta virt. eigenvalues -- 4.57513 4.58258 4.59470 4.61859 4.62587 Beta virt. eigenvalues -- 4.63854 4.65046 4.67079 4.68181 4.69497 Beta virt. eigenvalues -- 4.70165 4.70739 4.75014 4.75825 4.77797 Beta virt. eigenvalues -- 4.80710 4.83078 4.84638 4.85623 4.86429 Beta virt. eigenvalues -- 4.87980 4.89787 4.91832 4.93919 4.95862 Beta virt. eigenvalues -- 4.97538 4.99097 5.00312 5.00980 5.01960 Beta virt. eigenvalues -- 5.03184 5.04721 5.06203 5.07438 5.09961 Beta virt. eigenvalues -- 5.11851 5.13653 5.14521 5.16080 5.18099 Beta virt. eigenvalues -- 5.20129 5.21349 5.22899 5.25457 5.26848 Beta virt. eigenvalues -- 5.27487 5.28438 5.30523 5.31597 5.34825 Beta virt. eigenvalues -- 5.35484 5.39124 5.41106 5.43914 5.45587 Beta virt. eigenvalues -- 5.47873 5.48839 5.50882 5.52926 5.54941 Beta virt. eigenvalues -- 5.60503 5.63390 5.65103 5.67830 5.71261 Beta virt. eigenvalues -- 5.73438 5.76851 5.81328 5.85468 5.89492 Beta virt. eigenvalues -- 5.93449 5.94627 5.95485 5.96740 5.99147 Beta virt. eigenvalues -- 6.00903 6.02535 6.05087 6.07580 6.11817 Beta virt. eigenvalues -- 6.13121 6.20179 6.24370 6.27291 6.31321 Beta virt. eigenvalues -- 6.32013 6.39827 6.42714 6.47703 6.48850 Beta virt. eigenvalues -- 6.49951 6.53173 6.56123 6.56970 6.59188 Beta virt. eigenvalues -- 6.62125 6.64594 6.67120 6.69392 6.70394 Beta virt. eigenvalues -- 6.71774 6.73482 6.75454 6.76533 6.80084 Beta virt. eigenvalues -- 6.82204 6.90125 6.92201 6.93790 6.94561 Beta virt. eigenvalues -- 6.97896 6.99719 7.02119 7.04132 7.06839 Beta virt. eigenvalues -- 7.08428 7.09376 7.13096 7.14853 7.17202 Beta virt. eigenvalues -- 7.23197 7.26121 7.30736 7.34202 7.37954 Beta virt. eigenvalues -- 7.44774 7.48457 7.55582 7.66614 7.70411 Beta virt. eigenvalues -- 7.74192 7.78950 7.93278 8.03309 8.23476 Beta virt. eigenvalues -- 8.39912 8.43710 14.16165 15.00937 15.30835 Beta virt. eigenvalues -- 15.73192 17.15172 17.46145 17.96522 18.71046 Beta virt. eigenvalues -- 19.26572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.119086 0.268512 0.286244 0.548458 -0.278878 -0.114101 2 H 0.268512 0.564034 0.030987 -0.111604 0.017434 0.027807 3 H 0.286244 0.030987 0.401336 -0.062010 0.067093 0.019260 4 H 0.548458 -0.111604 -0.062010 0.622965 -0.102389 -0.071355 5 C -0.278878 0.017434 0.067093 -0.102389 5.797459 0.373059 6 H -0.114101 0.027807 0.019260 -0.071355 0.373059 0.609906 7 C 0.069531 -0.133721 -0.062053 0.052233 -0.210444 -0.155267 8 H 0.007379 -0.010575 -0.007781 0.009343 -0.013809 -0.054691 9 C -0.030035 0.018765 0.004890 -0.013467 -0.060712 0.056086 10 H 0.011638 0.007538 0.001528 -0.000071 -0.004443 0.000572 11 H 0.009376 0.004662 0.005488 -0.006605 -0.031898 0.009926 12 C -0.028141 -0.015947 -0.010849 0.005694 -0.010329 -0.009500 13 H 0.018748 -0.019770 -0.007862 0.007884 -0.006980 -0.005950 14 H -0.006462 -0.002519 0.000022 -0.000071 0.009929 0.000341 15 H -0.004948 -0.003433 -0.003569 0.001201 0.005151 -0.001771 16 O 0.068829 0.032246 0.001285 -0.003243 -0.154454 -0.076598 17 O -0.007572 -0.001858 -0.000771 0.000872 0.033660 0.010099 18 H -0.001740 -0.000096 0.000086 -0.000030 0.009472 -0.005197 19 O 0.019003 0.015711 0.028518 -0.009042 0.036286 0.012589 20 O -0.006717 -0.001610 0.002089 0.002706 -0.007356 -0.027548 7 8 9 10 11 12 1 C 0.069531 0.007379 -0.030035 0.011638 0.009376 -0.028141 2 H -0.133721 -0.010575 0.018765 0.007538 0.004662 -0.015947 3 H -0.062053 -0.007781 0.004890 0.001528 0.005488 -0.010849 4 H 0.052233 0.009343 -0.013467 -0.000071 -0.006605 0.005694 5 C -0.210444 -0.013809 -0.060712 -0.004443 -0.031898 -0.010329 6 H -0.155267 -0.054691 0.056086 0.000572 0.009926 -0.009500 7 C 6.873312 0.230862 -0.387124 -0.127473 -0.056244 0.087720 8 H 0.230862 0.511491 -0.106044 -0.042273 -0.033045 0.029716 9 C -0.387124 -0.106044 5.924840 0.387963 0.467241 -0.066208 10 H -0.127473 -0.042273 0.387963 0.669711 -0.056149 -0.124887 11 H -0.056244 -0.033045 0.467241 -0.056149 0.484687 -0.036049 12 C 0.087720 0.029716 -0.066208 -0.124887 -0.036049 5.969495 13 H 0.030867 0.005644 -0.014194 0.005424 -0.016869 0.338417 14 H -0.006773 0.000751 -0.022928 -0.017449 -0.001918 0.447756 15 H 0.000760 0.003745 0.009795 -0.017120 0.000769 0.430462 16 O 0.072818 -0.005815 0.001786 0.021480 -0.020835 0.004588 17 O -0.285515 0.055003 0.050760 0.005443 0.028619 -0.005335 18 H 0.013314 0.015342 -0.010844 -0.001944 0.000331 0.000119 19 O -0.407978 -0.026473 0.097011 0.011406 0.006187 -0.009888 20 O -0.165444 0.007660 0.023176 -0.004911 0.007700 -0.014790 13 14 15 16 17 18 1 C 0.018748 -0.006462 -0.004948 0.068829 -0.007572 -0.001740 2 H -0.019770 -0.002519 -0.003433 0.032246 -0.001858 -0.000096 3 H -0.007862 0.000022 -0.003569 0.001285 -0.000771 0.000086 4 H 0.007884 -0.000071 0.001201 -0.003243 0.000872 -0.000030 5 C -0.006980 0.009929 0.005151 -0.154454 0.033660 0.009472 6 H -0.005950 0.000341 -0.001771 -0.076598 0.010099 -0.005197 7 C 0.030867 -0.006773 0.000760 0.072818 -0.285515 0.013314 8 H 0.005644 0.000751 0.003745 -0.005815 0.055003 0.015342 9 C -0.014194 -0.022928 0.009795 0.001786 0.050760 -0.010844 10 H 0.005424 -0.017449 -0.017120 0.021480 0.005443 -0.001944 11 H -0.016869 -0.001918 0.000769 -0.020835 0.028619 0.000331 12 C 0.338417 0.447756 0.430462 0.004588 -0.005335 0.000119 13 H 0.375490 -0.015526 0.004581 0.001468 -0.000561 -0.000367 14 H -0.015526 0.377258 0.006013 -0.001135 -0.000337 0.000151 15 H 0.004581 0.006013 0.367441 -0.001065 -0.000339 -0.000038 16 O 0.001468 -0.001135 -0.001065 8.758373 -0.229634 0.000913 17 O -0.000561 -0.000337 -0.000339 -0.229634 8.868781 -0.002642 18 H -0.000367 0.000151 -0.000038 0.000913 -0.002642 0.586600 19 O 0.002493 -0.005069 0.004138 0.002760 0.021551 0.041480 20 O -0.003612 -0.000485 -0.004096 0.004733 -0.004106 0.180682 19 20 1 C 0.019003 -0.006717 2 H 0.015711 -0.001610 3 H 0.028518 0.002089 4 H -0.009042 0.002706 5 C 0.036286 -0.007356 6 H 0.012589 -0.027548 7 C -0.407978 -0.165444 8 H -0.026473 0.007660 9 C 0.097011 0.023176 10 H 0.011406 -0.004911 11 H 0.006187 0.007700 12 C -0.009888 -0.014790 13 H 0.002493 -0.003612 14 H -0.005069 -0.000485 15 H 0.004138 -0.004096 16 O 0.002760 0.004733 17 O 0.021551 -0.004106 18 H 0.041480 0.180682 19 O 8.935502 -0.256075 20 O -0.256075 8.569469 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.008831 -0.007645 -0.010914 0.011516 0.005165 -0.000942 2 H -0.007645 -0.005126 -0.001435 0.003011 0.011594 0.000643 3 H -0.010914 -0.001435 0.014642 -0.003412 0.005792 -0.005560 4 H 0.011516 0.003011 -0.003412 0.001371 -0.008131 0.001910 5 C 0.005165 0.011594 0.005792 -0.008131 0.001859 -0.008325 6 H -0.000942 0.000643 -0.005560 0.001910 -0.008325 0.019695 7 C 0.001617 0.000255 0.009934 -0.004584 -0.040766 -0.034109 8 H -0.001597 -0.000835 -0.000641 -0.000106 0.012523 -0.003085 9 C 0.000188 -0.000814 -0.006677 0.001927 0.028448 0.008630 10 H 0.000455 0.000041 -0.000315 0.000104 -0.001739 0.000223 11 H -0.000474 0.000179 -0.001605 0.000349 0.003799 0.001573 12 C -0.000113 -0.000080 0.001106 -0.000118 0.002909 -0.000928 13 H 0.000456 0.000625 0.000506 -0.000231 -0.001064 0.000056 14 H 0.000032 0.000011 0.000304 0.000005 -0.000210 -0.000057 15 H 0.000241 0.000010 -0.000252 -0.000010 0.000346 0.000033 16 O 0.001669 -0.000203 -0.000401 0.001835 -0.003791 -0.000943 17 O 0.001824 0.001702 -0.001095 -0.000716 0.010362 0.016705 18 H -0.000117 -0.000064 0.000111 -0.000003 -0.000469 -0.001085 19 O -0.002226 -0.000482 0.000177 0.000237 0.006882 0.000439 20 O 0.000384 0.000043 -0.001551 0.000281 0.001531 0.004982 7 8 9 10 11 12 1 C 0.001617 -0.001597 0.000188 0.000455 -0.000474 -0.000113 2 H 0.000255 -0.000835 -0.000814 0.000041 0.000179 -0.000080 3 H 0.009934 -0.000641 -0.006677 -0.000315 -0.001605 0.001106 4 H -0.004584 -0.000106 0.001927 0.000104 0.000349 -0.000118 5 C -0.040766 0.012523 0.028448 -0.001739 0.003799 0.002909 6 H -0.034109 -0.003085 0.008630 0.000223 0.001573 -0.000928 7 C 1.119011 0.009226 -0.215904 -0.014752 -0.039021 0.013245 8 H 0.009226 -0.081084 0.006703 0.003903 0.002658 -0.002897 9 C -0.215904 0.006703 0.049372 0.009855 0.015237 -0.009794 10 H -0.014752 0.003903 0.009855 0.009536 0.002268 -0.000062 11 H -0.039021 0.002658 0.015237 0.002268 0.005170 -0.003231 12 C 0.013245 -0.002897 -0.009794 -0.000062 -0.003231 0.033769 13 H 0.000800 -0.000475 0.000452 -0.000195 0.000179 -0.001972 14 H 0.003707 -0.000397 -0.002855 -0.001287 -0.001025 0.001250 15 H -0.004011 0.000054 0.002494 0.000068 0.000879 -0.000028 16 O 0.016325 0.001564 -0.008721 -0.000480 -0.004116 0.000866 17 O -0.163716 -0.052025 0.037093 0.001981 0.008210 -0.002865 18 H 0.010446 -0.000385 -0.002253 -0.000120 -0.000060 0.000133 19 O -0.112791 -0.001775 0.026633 0.002612 0.002173 -0.000232 20 O -0.033128 0.002445 0.009545 0.000190 0.000467 -0.000537 13 14 15 16 17 18 1 C 0.000456 0.000032 0.000241 0.001669 0.001824 -0.000117 2 H 0.000625 0.000011 0.000010 -0.000203 0.001702 -0.000064 3 H 0.000506 0.000304 -0.000252 -0.000401 -0.001095 0.000111 4 H -0.000231 0.000005 -0.000010 0.001835 -0.000716 -0.000003 5 C -0.001064 -0.000210 0.000346 -0.003791 0.010362 -0.000469 6 H 0.000056 -0.000057 0.000033 -0.000943 0.016705 -0.001085 7 C 0.000800 0.003707 -0.004011 0.016325 -0.163716 0.010446 8 H -0.000475 -0.000397 0.000054 0.001564 -0.052025 -0.000385 9 C 0.000452 -0.002855 0.002494 -0.008721 0.037093 -0.002253 10 H -0.000195 -0.001287 0.000068 -0.000480 0.001981 -0.000120 11 H 0.000179 -0.001025 0.000879 -0.004116 0.008210 -0.000060 12 C -0.001972 0.001250 -0.000028 0.000866 -0.002865 0.000133 13 H 0.000149 0.000703 -0.000443 -0.000032 -0.000189 0.000011 14 H 0.000703 -0.000449 -0.000606 0.000204 -0.000180 -0.000003 15 H -0.000443 -0.000606 0.000409 -0.000082 0.000020 0.000017 16 O -0.000032 0.000204 -0.000082 0.077881 -0.039379 -0.000016 17 O -0.000189 -0.000180 0.000020 -0.039379 0.595530 -0.001271 18 H 0.000011 -0.000003 0.000017 -0.000016 -0.001271 0.003028 19 O 0.000126 0.000015 0.000383 -0.001982 0.013630 -0.001306 20 O -0.000124 -0.000035 0.000294 -0.000036 0.003746 -0.001615 19 20 1 C -0.002226 0.000384 2 H -0.000482 0.000043 3 H 0.000177 -0.001551 4 H 0.000237 0.000281 5 C 0.006882 0.001531 6 H 0.000439 0.004982 7 C -0.112791 -0.033128 8 H -0.001775 0.002445 9 C 0.026633 0.009545 10 H 0.002612 0.000190 11 H 0.002173 0.000467 12 C -0.000232 -0.000537 13 H 0.000126 -0.000124 14 H 0.000015 -0.000035 15 H 0.000383 0.000294 16 O -0.001982 -0.000036 17 O 0.013630 0.003746 18 H -0.001306 -0.001615 19 O 0.166594 -0.005434 20 O -0.005434 0.010348 Mulliken charges and spin densities: 1 2 1 C -0.948210 0.008350 2 H 0.313436 0.001430 3 H 0.306069 -0.001285 4 H 0.128529 0.005237 5 C 0.532147 0.026715 6 H 0.402331 -0.000143 7 C 0.566621 0.521784 8 H 0.423572 -0.106225 9 C -0.330757 -0.050442 10 H 0.274018 0.012286 11 H 0.234625 -0.006389 12 C -0.982045 0.030421 13 H 0.300676 -0.000663 14 H 0.238452 -0.000871 15 H 0.202324 -0.000185 16 O -0.478500 0.040161 17 O -0.536119 0.429366 18 H 0.174409 0.004979 19 O -0.520111 0.093674 20 O -0.301465 -0.008202 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.200176 0.013733 5 C 0.934478 0.026572 7 C 0.566621 0.521784 9 C 0.177885 -0.044544 12 C -0.240593 0.028703 16 O -0.478500 0.040161 17 O -0.112548 0.323141 19 O -0.520111 0.093674 20 O -0.127056 -0.003223 APT charges: 1 1 C 0.039820 2 H 0.004872 3 H 0.018195 4 H -0.000901 5 C 0.252203 6 H -0.018942 7 C 0.627913 8 H -0.212059 9 C 0.005439 10 H -0.014746 11 H 0.005909 12 C 0.061943 13 H -0.008435 14 H -0.022771 15 H 0.004746 16 O -0.299166 17 O -0.035362 18 H 0.251173 19 O -0.394002 20 O -0.265829 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.061986 5 C 0.233261 7 C 0.627913 9 C -0.003398 12 C 0.035482 16 O -0.299166 17 O -0.247421 19 O -0.394002 20 O -0.014656 Electronic spatial extent (au): = 1259.0340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3390 Y= 0.5563 Z= 0.5769 Tot= 2.4725 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.3442 YY= -50.7487 ZZ= -55.1483 XY= -4.5596 XZ= -5.0419 YZ= -4.7421 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9304 YY= 4.6650 ZZ= 0.2654 XY= -4.5596 XZ= -5.0419 YZ= -4.7421 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7910 YYY= 29.6862 ZZZ= 1.7102 XYY= -8.7401 XXY= 5.4450 XXZ= 6.3876 XZZ= 1.0921 YZZ= 0.7492 YYZ= -7.7982 XYZ= 3.1607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -733.7851 YYYY= -461.3730 ZZZZ= -332.2504 XXXY= 2.2573 XXXZ= -13.9167 YYYX= -19.1483 YYYZ= -14.6649 ZZZX= -2.1217 ZZZY= 0.3890 XXYY= -207.3436 XXZZ= -176.8477 YYZZ= -146.9808 XXYZ= 2.4293 YYXZ= -0.3028 ZZXY= 2.4536 N-N= 5.151985517660D+02 E-N=-2.197158608160D+03 KE= 4.949770365543D+02 Exact polarizability: 99.736 1.175 86.864 3.537 -0.196 79.729 Approx polarizability: 101.137 1.770 93.653 5.716 0.207 89.227 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00602 6.76980 2.41563 2.25816 2 H(1) -0.00021 -0.95024 -0.33907 -0.31697 3 H(1) 0.00035 1.54839 0.55250 0.51649 4 H(1) 0.00248 11.10167 3.96135 3.70312 5 C(13) -0.01617 -18.18101 -6.48744 -6.06453 6 H(1) -0.00004 -0.17665 -0.06303 -0.05892 7 C(13) 0.04341 48.80642 17.41534 16.28007 8 H(1) -0.01577 -70.48626 -25.15125 -23.51169 9 C(13) -0.00740 -8.31916 -2.96848 -2.77497 10 H(1) 0.00559 24.97218 8.91070 8.32982 11 H(1) 0.00029 1.29536 0.46222 0.43208 12 C(13) 0.01730 19.44791 6.93950 6.48712 13 H(1) -0.00041 -1.81955 -0.64926 -0.60694 14 H(1) 0.00031 1.39750 0.49866 0.46616 15 H(1) -0.00047 -2.09885 -0.74892 -0.70010 16 O(17) 0.04403 -26.69216 -9.52443 -8.90355 17 O(17) 0.03848 -23.32922 -8.32444 -7.78179 18 H(1) 0.00176 7.88514 2.81361 2.63020 19 O(17) 0.02013 -12.20401 -4.35469 -4.07082 20 O(17) 0.02624 -15.90576 -5.67557 -5.30559 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.010459 0.008469 0.001990 2 Atom -0.002482 0.004508 -0.002026 3 Atom -0.002285 -0.002283 0.004568 4 Atom -0.001038 -0.000514 0.001553 5 Atom 0.032273 -0.001104 -0.031169 6 Atom -0.000195 -0.006631 0.006826 7 Atom -0.069258 -0.176266 0.245523 8 Atom 0.127522 -0.076749 -0.050773 9 Atom 0.011731 -0.004356 -0.007376 10 Atom 0.004307 -0.006293 0.001986 11 Atom -0.001079 0.004739 -0.003660 12 Atom 0.027926 -0.017219 -0.010707 13 Atom 0.002010 -0.001176 -0.000834 14 Atom 0.002948 -0.001450 -0.001498 15 Atom 0.006130 -0.001723 -0.004407 16 Atom 0.185029 -0.186963 0.001934 17 Atom 1.662679 -0.749651 -0.913028 18 Atom -0.002494 0.007944 -0.005450 19 Atom -0.248574 -0.249314 0.497888 20 Atom -0.003042 0.023448 -0.020407 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001102 0.002303 -0.015329 2 Atom -0.002177 0.000889 -0.003982 3 Atom -0.000553 0.003028 -0.004226 4 Atom 0.000622 -0.000804 -0.003782 5 Atom 0.050566 -0.008324 -0.015642 6 Atom -0.000041 -0.005979 0.002738 7 Atom -0.176201 0.358277 -0.266418 8 Atom 0.043626 0.089720 0.005980 9 Atom -0.011560 -0.000363 -0.000618 10 Atom -0.001406 -0.009183 0.002241 11 Atom -0.006838 -0.002573 0.005820 12 Atom -0.010508 0.019976 -0.003547 13 Atom -0.003883 0.002369 -0.003333 14 Atom -0.003415 -0.001255 0.001631 15 Atom 0.000042 0.001837 0.000987 16 Atom -0.009230 -0.247384 0.043388 17 Atom 0.767881 -0.363226 -0.109059 18 Atom -0.002914 0.000195 0.003568 19 Atom -0.059277 0.179438 -0.197438 20 Atom -0.005697 0.015862 -0.012935 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0116 -1.561 -0.557 -0.521 0.7352 -0.3851 -0.5578 1 C(13) Bbb -0.0094 -1.266 -0.452 -0.422 0.6739 0.5040 0.5403 Bcc 0.0211 2.827 1.009 0.943 -0.0730 0.7731 -0.6301 Baa -0.0039 -2.095 -0.748 -0.699 0.1379 0.4517 0.8815 2 H(1) Bbb -0.0030 -1.626 -0.580 -0.542 0.9607 0.1556 -0.2300 Bcc 0.0070 3.721 1.328 1.241 -0.2410 0.8785 -0.4125 Baa -0.0047 -2.505 -0.894 -0.836 -0.4401 0.7539 0.4878 3 H(1) Bbb -0.0028 -1.492 -0.532 -0.498 0.8491 0.5262 -0.0472 Bcc 0.0075 3.997 1.426 1.333 0.2922 -0.3934 0.8717 Baa -0.0034 -1.815 -0.648 -0.605 -0.0031 0.7951 0.6065 4 H(1) Bbb -0.0012 -0.651 -0.232 -0.217 0.9843 -0.1047 0.1424 Bcc 0.0046 2.466 0.880 0.823 -0.1767 -0.5974 0.7822 Baa -0.0436 -5.854 -2.089 -1.953 -0.3945 0.6917 0.6050 5 C(13) Bbb -0.0277 -3.716 -1.326 -1.240 0.4623 -0.4196 0.7812 Bcc 0.0713 9.570 3.415 3.192 0.7942 0.5878 -0.1542 Baa -0.0074 -3.958 -1.412 -1.320 -0.2202 0.9366 -0.2724 6 H(1) Bbb -0.0032 -1.690 -0.603 -0.564 0.8488 0.3216 0.4197 Bcc 0.0106 5.648 2.015 1.884 -0.4807 0.1389 0.8658 Baa -0.3069 -41.189 -14.697 -13.739 0.5393 0.8403 0.0554 7 C(13) Bbb -0.3024 -40.577 -14.479 -13.535 0.6723 -0.3900 -0.6292 Bcc 0.6093 81.765 29.176 27.274 0.5071 -0.3766 0.7752 Baa -0.0973 -51.936 -18.532 -17.324 -0.3899 0.6315 0.6702 8 H(1) Bbb -0.0748 -39.916 -14.243 -13.315 0.1217 0.7567 -0.6423 Bcc 0.1722 91.852 32.775 30.638 0.9128 0.1689 0.3719 Baa -0.0106 -1.417 -0.505 -0.473 0.4520 0.8646 0.2196 9 C(13) Bbb -0.0072 -0.968 -0.345 -0.323 -0.1005 -0.1953 0.9756 Bcc 0.0178 2.385 0.851 0.795 0.8863 -0.4630 -0.0014 Baa -0.0072 -3.820 -1.363 -1.274 -0.3041 0.8087 -0.5035 10 H(1) Bbb -0.0056 -2.978 -1.063 -0.993 0.5999 0.5732 0.5582 Bcc 0.0127 6.798 2.426 2.268 0.7400 -0.1323 -0.6594 Baa -0.0069 -3.702 -1.321 -1.235 -0.3372 -0.5707 0.7487 11 H(1) Bbb -0.0049 -2.603 -0.929 -0.868 0.8029 0.2409 0.5453 Bcc 0.0118 6.304 2.250 2.103 -0.4916 0.7850 0.3770 Baa -0.0201 -2.700 -0.964 -0.901 0.3895 0.7409 -0.5471 12 C(13) Bbb -0.0185 -2.478 -0.884 -0.827 -0.1754 0.6429 0.7456 Bcc 0.0386 5.178 1.848 1.727 0.9042 -0.1944 0.3804 Baa -0.0047 -2.506 -0.894 -0.836 0.2817 0.8050 0.5220 13 H(1) Bbb -0.0019 -1.031 -0.368 -0.344 -0.6591 -0.2330 0.7150 Bcc 0.0066 3.537 1.262 1.180 0.6972 -0.5455 0.4650 Baa -0.0037 -1.974 -0.704 -0.658 0.3506 0.8369 -0.4202 14 H(1) Bbb -0.0016 -0.873 -0.311 -0.291 0.4279 0.2560 0.8668 Bcc 0.0053 2.847 1.016 0.950 0.8330 -0.4838 -0.2684 Baa -0.0050 -2.669 -0.952 -0.890 -0.1551 -0.2828 0.9465 15 H(1) Bbb -0.0014 -0.770 -0.275 -0.257 -0.0720 0.9588 0.2747 Bcc 0.0064 3.439 1.227 1.147 0.9853 0.0255 0.1691 Baa -0.2113 15.287 5.455 5.099 -0.3021 0.8028 -0.5140 16 O(17) Bbb -0.1479 10.703 3.819 3.570 0.4907 0.5932 0.6382 Bcc 0.3592 -25.990 -9.274 -8.669 0.8173 -0.0593 -0.5732 Baa -0.9742 70.495 25.154 23.514 -0.2338 0.9327 0.2744 17 O(17) Bbb -0.9626 69.653 24.854 23.234 0.1992 -0.2303 0.9525 Bcc 1.9368 -140.148 -50.008 -46.748 0.9517 0.2774 -0.1319 Baa -0.0066 -3.503 -1.250 -1.168 -0.2429 -0.2774 0.9295 18 H(1) Bbb -0.0029 -1.556 -0.555 -0.519 0.9431 0.1567 0.2932 Bcc 0.0095 5.059 1.805 1.688 -0.2270 0.9479 0.2235 Baa -0.3091 22.365 7.981 7.460 0.5967 0.8000 0.0631 19 O(17) Bbb -0.2802 20.272 7.233 6.762 0.7719 -0.5507 -0.3178 Bcc 0.5892 -42.637 -15.214 -14.222 0.2195 -0.2383 0.9461 Baa -0.0311 2.253 0.804 0.751 -0.4609 0.1588 0.8732 20 O(17) Bbb 0.0010 -0.072 -0.026 -0.024 0.8319 0.4200 0.3627 Bcc 0.0301 -2.181 -0.778 -0.727 -0.3092 0.8935 -0.3257 --------------------------------------------------------------------------------- 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 ----2002.7558 0.0004 0.0012 0.0015 5.2303 6.0774 Low frequencies --- 10.9830 77.3352 114.9746 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 52.1439981 101.2758719 14.1589536 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 -- -2002.7556 77.3304 114.9723 Red. masses -- 1.1169 4.0150 1.9327 Frc consts -- 2.6396 0.0141 0.0151 IR Inten -- 868.9172 11.3058 0.7060 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.20 -0.13 -0.04 0.00 -0.01 2 1 0.00 0.00 0.00 -0.02 -0.15 -0.25 0.05 0.05 0.01 3 1 0.00 0.00 -0.01 0.07 -0.33 -0.09 -0.12 0.02 0.06 4 1 0.01 -0.01 0.01 0.02 -0.24 -0.18 -0.06 -0.07 -0.09 5 6 0.01 0.00 0.01 0.05 -0.06 0.03 -0.04 0.00 -0.01 6 1 0.00 0.00 -0.01 0.18 -0.06 0.15 -0.02 0.01 -0.02 7 6 -0.04 0.01 -0.05 0.04 -0.06 0.01 -0.02 -0.03 -0.02 8 1 0.93 0.23 0.28 0.04 -0.02 0.03 -0.01 -0.02 -0.03 9 6 0.01 0.00 0.01 0.09 -0.03 0.06 -0.02 -0.09 0.03 10 1 0.00 0.00 0.01 0.09 -0.05 0.05 -0.13 -0.25 -0.10 11 1 0.01 0.00 0.00 0.14 -0.07 0.07 0.04 -0.18 0.25 12 6 0.00 0.00 0.00 0.08 0.05 0.10 0.06 0.20 0.00 13 1 0.00 0.00 0.00 0.08 0.06 0.11 0.12 0.56 0.25 14 1 0.00 0.00 0.00 0.13 0.07 0.14 -0.01 -0.06 0.16 15 1 0.00 0.00 0.00 0.02 0.08 0.10 0.10 0.30 -0.41 16 8 0.00 0.02 -0.02 -0.10 0.10 0.07 -0.05 0.01 -0.01 17 8 -0.04 -0.04 0.02 -0.05 0.17 0.13 -0.02 0.01 -0.02 18 1 0.00 0.00 0.00 -0.29 -0.27 -0.36 0.07 0.01 0.10 19 8 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.03 -0.05 -0.03 20 8 0.00 0.00 0.00 -0.09 0.02 -0.20 0.09 -0.05 0.06 4 5 6 A A A Frequencies -- 144.1577 174.2665 195.4858 Red. masses -- 2.6918 1.3145 1.5022 Frc consts -- 0.0330 0.0235 0.0338 IR Inten -- 14.3713 70.5907 1.9107 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.02 0.03 -0.02 -0.05 -0.06 0.04 0.05 2 1 -0.03 0.00 -0.01 -0.02 -0.03 -0.08 -0.12 -0.02 0.08 3 1 0.07 0.04 -0.06 0.08 -0.05 -0.08 0.01 0.06 -0.03 4 1 0.03 0.10 0.03 0.06 -0.01 -0.01 -0.04 0.12 0.13 5 6 0.03 0.03 -0.03 0.01 -0.01 -0.01 -0.04 0.00 0.00 6 1 0.07 0.05 -0.03 0.02 -0.01 0.01 -0.02 0.04 -0.03 7 6 0.00 -0.01 -0.09 -0.02 0.00 -0.04 0.00 -0.05 0.01 8 1 0.00 -0.07 -0.10 -0.06 -0.01 -0.02 0.01 -0.03 -0.01 9 6 0.06 0.00 -0.01 0.02 0.01 0.00 0.02 -0.01 -0.01 10 1 0.16 0.01 0.03 0.07 0.03 0.02 -0.04 0.03 -0.01 11 1 0.08 0.01 -0.07 0.05 0.01 -0.04 0.08 -0.04 -0.01 12 6 -0.03 -0.02 0.13 -0.03 0.03 0.09 0.07 0.09 -0.05 13 1 -0.11 -0.15 0.03 -0.06 -0.11 0.00 0.19 -0.33 -0.28 14 1 0.09 0.09 0.15 0.09 0.18 0.08 0.28 0.55 -0.24 15 1 -0.12 -0.03 0.30 -0.15 0.04 0.26 -0.24 0.13 0.34 16 8 -0.03 0.02 0.03 -0.02 -0.01 0.02 -0.05 0.01 0.01 17 8 -0.05 0.00 0.00 -0.05 -0.02 0.02 0.00 0.00 -0.02 18 1 -0.65 -0.41 0.16 0.66 0.55 0.21 -0.07 -0.16 -0.09 19 8 -0.03 0.06 -0.20 0.00 -0.01 -0.05 0.02 -0.07 0.04 20 8 0.06 -0.09 0.16 0.03 0.00 0.00 0.04 -0.02 -0.02 7 8 9 A A A Frequencies -- 212.7886 246.4424 250.8093 Red. masses -- 4.1328 3.0796 2.5147 Frc consts -- 0.1103 0.1102 0.0932 IR Inten -- 25.1521 5.3177 0.0296 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.07 -0.15 -0.13 0.01 0.15 0.01 -0.13 2 1 -0.06 0.03 0.16 -0.02 -0.01 -0.04 -0.16 -0.04 -0.32 3 1 0.11 0.23 -0.06 -0.34 -0.30 0.30 0.48 -0.06 -0.41 4 1 0.06 0.28 0.22 -0.31 -0.26 -0.31 0.33 0.10 0.21 5 6 0.03 0.05 -0.03 0.02 0.03 0.09 -0.03 0.06 0.03 6 1 0.09 0.12 -0.08 0.10 0.05 0.14 0.02 0.03 0.12 7 6 0.06 -0.05 -0.06 0.02 0.00 0.04 -0.04 0.02 0.04 8 1 0.10 -0.03 -0.06 0.13 -0.08 0.00 0.06 -0.02 -0.03 9 6 0.10 -0.06 -0.01 0.03 0.02 0.01 -0.07 -0.08 0.09 10 1 0.09 -0.09 -0.04 -0.03 0.05 0.01 -0.12 -0.21 0.00 11 1 0.09 -0.06 0.01 0.01 0.03 0.00 -0.11 -0.11 0.22 12 6 0.13 -0.07 -0.06 0.08 -0.02 -0.10 0.00 -0.02 0.00 13 1 0.15 0.03 0.00 0.14 -0.12 -0.15 0.11 -0.07 0.00 14 1 0.05 -0.19 -0.06 0.06 0.07 -0.20 -0.02 0.04 -0.07 15 1 0.23 -0.08 -0.19 0.07 -0.04 -0.02 -0.04 0.00 -0.02 16 8 -0.06 0.09 0.02 -0.05 0.06 0.13 -0.08 0.06 0.06 17 8 0.02 0.11 0.01 0.12 -0.09 -0.09 0.08 -0.07 -0.15 18 1 0.35 0.34 0.27 0.12 0.27 0.19 -0.07 -0.03 0.01 19 8 -0.06 -0.01 0.00 -0.04 0.11 -0.13 -0.02 0.01 0.04 20 8 -0.25 -0.24 0.03 -0.02 0.01 0.04 -0.01 0.03 0.03 10 11 12 A A A Frequencies -- 276.9282 293.7141 328.0240 Red. masses -- 1.3835 2.3778 4.0829 Frc consts -- 0.0625 0.1209 0.2588 IR Inten -- 0.5541 2.4652 0.7156 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.02 0.07 0.07 -0.04 -0.02 0.04 -0.05 2 1 0.50 0.28 0.02 0.44 0.28 -0.01 0.01 0.06 -0.06 3 1 -0.27 0.17 0.24 -0.24 0.19 0.19 0.02 0.12 -0.13 4 1 0.06 -0.32 -0.33 0.06 -0.25 -0.31 0.07 -0.01 0.04 5 6 -0.01 0.01 0.00 -0.01 0.03 -0.02 -0.12 -0.04 -0.06 6 1 -0.05 -0.03 0.01 0.08 0.08 0.01 -0.18 -0.05 -0.10 7 6 -0.01 0.01 0.02 -0.01 -0.02 -0.05 -0.03 0.00 0.03 8 1 0.02 0.04 0.01 -0.04 -0.06 -0.07 -0.10 -0.08 -0.04 9 6 -0.06 -0.09 0.05 0.08 0.10 -0.06 0.13 0.00 0.16 10 1 -0.10 -0.21 -0.02 0.16 0.26 0.07 0.10 0.00 0.15 11 1 -0.10 -0.12 0.18 0.13 0.14 -0.27 0.14 0.01 0.13 12 6 -0.01 -0.03 0.00 0.01 -0.02 0.03 0.27 -0.12 -0.05 13 1 0.10 -0.21 -0.09 -0.10 0.07 0.06 0.43 -0.17 -0.04 14 1 0.07 0.19 -0.11 -0.04 -0.15 0.10 0.06 -0.16 -0.26 15 1 -0.15 0.00 0.14 0.12 -0.07 -0.01 0.44 -0.19 -0.12 16 8 0.03 0.01 -0.04 -0.15 0.04 0.10 -0.06 -0.08 -0.08 17 8 0.01 0.05 0.01 -0.04 -0.08 -0.07 -0.17 -0.02 0.05 18 1 0.00 0.03 0.03 -0.01 -0.14 -0.10 0.00 0.13 0.05 19 8 -0.01 0.02 -0.02 0.02 -0.09 0.10 -0.07 0.05 -0.03 20 8 -0.02 -0.01 0.00 0.03 -0.01 -0.01 0.06 0.16 0.05 13 14 15 A A A Frequencies -- 411.9747 492.4090 582.3558 Red. masses -- 3.7069 3.6733 5.1156 Frc consts -- 0.3707 0.5248 1.0222 IR Inten -- 2.5246 5.3876 6.8469 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 0.15 0.02 -0.05 0.08 -0.07 0.14 -0.16 2 1 0.27 -0.03 0.27 0.07 -0.23 0.37 -0.16 0.27 -0.42 3 1 0.09 0.27 0.01 -0.09 0.05 0.14 0.01 -0.07 -0.12 4 1 0.29 -0.11 0.34 -0.13 0.16 0.04 -0.05 0.00 -0.23 5 6 -0.07 -0.17 0.06 0.17 -0.10 -0.12 -0.05 0.12 0.01 6 1 -0.08 -0.20 0.09 0.31 -0.03 -0.07 -0.10 0.20 -0.13 7 6 -0.07 -0.12 0.09 0.05 -0.01 -0.14 -0.08 -0.18 -0.02 8 1 0.20 -0.03 0.07 0.01 -0.05 -0.09 0.22 -0.14 -0.09 9 6 -0.01 0.07 0.00 0.04 -0.13 -0.12 0.04 -0.08 -0.09 10 1 -0.01 0.32 0.14 0.04 -0.41 -0.29 0.05 0.14 0.04 11 1 0.08 0.11 -0.25 -0.04 -0.19 0.17 0.15 -0.06 -0.31 12 6 -0.03 0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 13 1 -0.06 0.08 0.03 -0.11 -0.01 -0.02 -0.04 0.08 0.03 14 1 -0.08 -0.07 0.02 0.14 0.03 0.12 0.09 -0.02 0.11 15 1 0.04 0.00 -0.06 -0.16 0.04 0.05 -0.09 0.06 -0.05 16 8 -0.12 0.00 -0.08 -0.09 0.01 0.02 0.13 -0.04 0.06 17 8 0.15 0.14 -0.06 0.01 0.01 -0.03 0.20 0.03 0.17 18 1 0.06 0.11 0.04 -0.05 0.11 0.02 0.00 0.06 0.01 19 8 -0.09 -0.03 -0.12 -0.10 0.03 0.11 -0.22 -0.16 -0.01 20 8 0.06 0.05 0.00 -0.03 0.22 0.10 0.02 0.13 0.06 16 17 18 A A A Frequencies -- 636.8467 695.3172 762.7518 Red. masses -- 5.2009 3.4854 2.3162 Frc consts -- 1.2428 0.9928 0.7940 IR Inten -- 1.8567 4.9967 6.2634 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 0.10 0.02 -0.05 0.09 0.00 0.06 -0.07 2 1 -0.03 -0.20 0.19 0.03 0.16 -0.20 -0.01 -0.05 0.08 3 1 0.01 -0.25 0.26 0.14 -0.11 0.01 -0.06 0.08 -0.02 4 1 -0.16 0.13 -0.07 0.22 -0.33 0.16 -0.12 0.22 -0.12 5 6 0.21 0.09 0.04 -0.12 0.07 0.18 0.13 0.00 -0.09 6 1 0.29 0.04 0.19 -0.16 0.07 0.13 0.18 0.02 -0.07 7 6 -0.17 -0.03 -0.06 0.05 -0.07 0.08 0.10 -0.14 0.17 8 1 -0.18 0.08 -0.16 -0.09 0.02 0.05 0.12 -0.08 0.05 9 6 -0.05 0.06 0.14 0.09 -0.14 -0.19 -0.05 -0.08 0.06 10 1 -0.01 0.14 0.20 0.08 0.04 -0.08 0.06 0.38 0.36 11 1 0.05 0.05 0.01 0.10 -0.10 -0.33 -0.08 0.10 -0.42 12 6 0.04 0.00 0.02 0.04 -0.03 0.00 -0.06 0.00 -0.02 13 1 0.23 -0.09 0.01 -0.14 0.14 0.06 0.21 0.12 0.12 14 1 -0.16 0.00 -0.22 0.33 -0.02 0.32 0.04 0.13 -0.03 15 1 0.19 -0.06 -0.05 -0.21 0.11 0.00 -0.28 0.18 -0.24 16 8 0.19 0.17 -0.03 0.10 0.08 -0.06 -0.02 0.00 -0.01 17 8 -0.14 0.02 -0.14 -0.15 -0.01 -0.11 -0.07 -0.02 -0.02 18 1 0.04 -0.05 -0.04 -0.01 0.05 0.02 0.01 0.05 0.02 19 8 -0.18 -0.20 -0.02 0.02 0.04 0.01 0.02 0.05 -0.01 20 8 0.05 0.00 -0.01 -0.04 0.05 0.03 -0.02 0.02 0.01 19 20 21 A A A Frequencies -- 819.3874 902.5199 940.7619 Red. masses -- 1.7019 1.9956 2.1709 Frc consts -- 0.6732 0.9577 1.1320 IR Inten -- 6.7241 1.3242 10.7118 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 -0.08 -0.04 -0.10 0.03 0.05 -0.06 2 1 0.00 0.03 -0.03 0.24 -0.13 0.31 -0.07 -0.14 0.12 3 1 -0.02 0.06 -0.04 -0.23 0.63 -0.35 -0.08 -0.03 0.10 4 1 0.00 0.04 -0.04 0.11 0.07 0.25 -0.21 0.33 -0.19 5 6 0.04 0.00 -0.01 -0.07 -0.11 -0.04 0.05 0.00 0.02 6 1 0.08 0.04 -0.03 0.10 -0.16 0.21 -0.03 -0.19 0.19 7 6 0.07 -0.10 0.15 0.00 0.02 0.01 -0.11 0.07 0.09 8 1 0.11 -0.07 0.06 -0.07 0.06 0.05 -0.07 0.20 0.19 9 6 0.04 0.08 -0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.11 10 1 -0.36 -0.17 -0.27 0.01 0.00 -0.01 -0.25 0.06 -0.11 11 1 0.09 -0.10 0.45 -0.04 0.02 -0.02 -0.17 0.03 -0.09 12 6 -0.02 0.04 -0.03 0.02 -0.01 0.01 0.18 -0.06 0.04 13 1 -0.47 -0.06 -0.19 0.02 0.02 0.03 -0.07 0.08 0.08 14 1 -0.08 -0.16 0.10 0.06 0.01 0.04 0.44 -0.08 0.37 15 1 0.19 -0.17 0.28 -0.03 0.02 -0.01 -0.02 0.02 0.15 16 8 0.01 0.01 -0.01 0.11 0.13 0.07 -0.03 -0.04 0.00 17 8 -0.05 -0.01 -0.02 0.00 -0.05 0.02 0.01 0.02 -0.01 18 1 0.03 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 19 8 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 -0.03 0.02 0.01 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 -0.03 22 23 24 A A A Frequencies -- 986.3899 1028.6215 1044.1940 Red. masses -- 3.8178 2.6785 3.6663 Frc consts -- 2.1886 1.6698 2.3553 IR Inten -- 19.5333 3.2219 20.5919 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 -0.03 -0.04 0.08 0.08 0.00 -0.03 2 1 -0.02 -0.11 0.11 0.06 0.15 -0.13 -0.01 -0.23 0.23 3 1 -0.09 0.05 0.04 0.12 -0.06 -0.06 -0.08 -0.06 0.17 4 1 -0.14 0.24 -0.12 0.20 -0.32 0.17 -0.16 0.29 -0.12 5 6 0.01 -0.01 0.05 0.03 0.03 -0.08 -0.01 0.06 0.06 6 1 0.02 -0.12 0.19 0.09 0.25 -0.32 -0.10 -0.15 0.26 7 6 -0.12 -0.07 -0.02 0.05 -0.02 0.00 -0.07 0.00 0.01 8 1 -0.10 0.11 0.08 -0.05 -0.10 -0.10 -0.24 -0.06 -0.11 9 6 -0.06 -0.03 -0.03 -0.14 0.08 -0.01 0.09 -0.09 0.03 10 1 -0.17 0.14 0.05 -0.29 0.09 -0.04 0.06 0.06 0.11 11 1 0.36 -0.20 -0.13 -0.41 0.19 0.06 0.44 -0.21 -0.10 12 6 0.04 0.06 0.05 0.11 -0.04 0.04 -0.06 0.04 -0.07 13 1 -0.05 -0.15 -0.10 0.03 0.07 0.10 -0.23 -0.01 -0.14 14 1 -0.24 -0.11 -0.12 0.27 -0.01 0.20 -0.10 -0.07 -0.02 15 1 0.40 -0.17 0.20 -0.05 0.03 0.07 0.03 -0.05 0.05 16 8 0.00 -0.02 0.00 -0.05 0.12 -0.11 -0.08 0.16 -0.20 17 8 0.01 0.01 -0.01 0.04 -0.11 0.10 0.07 -0.17 0.16 18 1 -0.04 -0.01 -0.05 0.01 -0.01 -0.02 -0.02 0.02 0.03 19 8 0.26 -0.10 -0.10 0.04 -0.07 -0.05 -0.02 0.07 0.04 20 8 -0.19 0.14 0.11 -0.05 0.04 0.03 0.04 -0.04 -0.03 25 26 27 A A A Frequencies -- 1065.3607 1089.5715 1125.2562 Red. masses -- 1.9240 1.9811 2.0630 Frc consts -- 1.2866 1.3857 1.5390 IR Inten -- 2.7998 14.6241 4.3694 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.02 -0.03 0.07 -0.04 -0.12 0.03 -0.01 2 1 -0.04 -0.21 0.16 -0.05 0.12 -0.11 0.09 0.30 -0.20 3 1 -0.06 -0.09 0.15 -0.02 0.06 -0.04 0.02 0.24 -0.27 4 1 -0.13 0.21 -0.12 -0.05 0.08 -0.06 0.18 -0.24 0.21 5 6 -0.07 0.01 0.00 0.07 -0.05 0.14 0.16 -0.02 0.09 6 1 -0.16 -0.12 0.09 0.10 -0.11 0.24 0.27 0.02 0.13 7 6 0.02 0.07 0.00 0.04 0.04 0.05 -0.07 0.03 -0.07 8 1 0.14 -0.17 -0.22 -0.13 0.15 0.26 -0.19 0.12 0.11 9 6 0.09 0.04 0.11 0.07 0.08 -0.06 0.04 -0.03 0.11 10 1 -0.01 0.00 0.06 0.34 -0.31 -0.22 -0.07 0.11 0.17 11 1 -0.21 0.17 0.16 -0.21 0.11 0.22 0.14 -0.03 -0.03 12 6 -0.03 -0.05 -0.12 -0.06 -0.04 0.05 0.00 -0.01 -0.11 13 1 -0.26 0.21 0.00 0.37 -0.02 0.15 -0.33 0.13 -0.09 14 1 0.35 0.02 0.27 -0.07 0.18 -0.19 0.21 -0.09 0.23 15 1 -0.41 0.13 -0.06 -0.12 0.09 -0.25 -0.18 0.02 0.09 16 8 0.01 -0.01 0.02 -0.05 0.00 -0.08 -0.03 -0.06 -0.03 17 8 -0.01 0.02 0.00 0.00 -0.03 0.01 0.01 0.02 -0.01 18 1 0.03 -0.03 -0.05 0.03 -0.02 -0.04 -0.02 0.00 0.00 19 8 0.04 -0.10 -0.05 -0.01 -0.08 -0.05 0.02 0.01 0.01 20 8 -0.05 0.04 0.03 -0.02 0.02 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1157.5002 1190.3952 1230.0410 Red. masses -- 1.7030 2.5998 2.4297 Frc consts -- 1.3443 2.1705 2.1659 IR Inten -- 2.1058 20.9213 54.9462 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.06 -0.01 -0.15 -0.02 -0.01 0.02 0.00 2 1 -0.17 0.12 -0.21 0.30 -0.21 0.34 0.00 0.03 -0.01 3 1 0.14 -0.25 0.11 -0.08 0.17 -0.12 0.00 0.00 -0.01 4 1 -0.04 -0.11 -0.15 0.15 -0.05 0.29 0.02 -0.02 0.02 5 6 -0.03 -0.12 -0.13 0.04 0.24 -0.09 0.02 -0.01 0.03 6 1 -0.06 -0.03 -0.27 -0.08 0.28 -0.24 -0.15 -0.19 0.12 7 6 -0.03 0.04 0.05 -0.05 0.08 0.13 0.18 0.17 0.01 8 1 -0.26 0.49 0.52 -0.09 0.34 0.33 0.07 0.00 0.06 9 6 0.05 -0.03 0.03 0.07 -0.03 -0.04 -0.04 -0.14 0.01 10 1 0.10 -0.02 0.05 0.16 -0.07 -0.03 0.16 0.13 0.22 11 1 0.17 -0.07 -0.02 0.16 -0.09 0.03 -0.39 0.14 -0.31 12 6 -0.02 0.00 -0.04 -0.03 0.00 0.00 0.04 0.13 0.00 13 1 -0.08 0.03 -0.03 0.05 -0.01 0.01 -0.24 -0.14 -0.23 14 1 0.04 -0.02 0.04 -0.02 0.04 -0.04 -0.21 -0.18 0.00 15 1 -0.05 0.01 0.00 -0.01 0.00 -0.06 0.36 -0.13 0.26 16 8 0.02 0.07 0.05 -0.04 -0.08 0.00 -0.03 -0.01 -0.01 17 8 0.02 -0.03 0.00 0.02 0.01 0.01 -0.01 -0.01 0.00 18 1 -0.02 -0.01 0.00 0.02 -0.03 -0.03 0.07 -0.04 -0.05 19 8 0.00 -0.02 -0.03 -0.01 -0.06 -0.04 -0.08 -0.10 -0.04 20 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 31 32 33 A A A Frequencies -- 1245.0580 1327.4430 1359.6160 Red. masses -- 1.7664 1.2396 1.3139 Frc consts -- 1.6134 1.2870 1.4310 IR Inten -- 7.6554 7.3357 20.1440 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.05 0.01 0.00 0.00 0.00 0.03 0.01 2 1 0.00 -0.19 0.15 -0.02 -0.02 -0.01 -0.07 -0.03 0.02 3 1 -0.12 0.02 0.10 -0.01 0.00 0.02 0.02 -0.11 0.08 4 1 -0.05 0.17 -0.03 -0.02 0.01 -0.03 0.05 -0.11 -0.01 5 6 -0.09 0.03 0.08 -0.03 -0.02 -0.01 -0.08 -0.02 -0.04 6 1 0.26 0.37 -0.03 0.34 0.28 -0.04 0.73 0.28 0.34 7 6 0.11 -0.11 -0.13 -0.09 -0.03 0.05 0.03 0.10 0.04 8 1 -0.25 0.39 0.54 0.05 -0.09 -0.10 0.09 -0.09 -0.07 9 6 -0.02 0.02 0.06 -0.04 0.00 0.00 -0.01 -0.02 -0.02 10 1 -0.10 0.07 0.06 0.71 -0.32 0.02 -0.20 0.13 0.01 11 1 -0.21 0.12 0.02 -0.24 0.11 -0.04 0.29 -0.16 -0.01 12 6 0.02 0.01 -0.01 0.03 0.04 -0.04 -0.02 -0.02 0.01 13 1 -0.08 0.03 -0.02 -0.15 0.01 -0.10 0.08 -0.01 0.04 14 1 0.00 -0.03 0.01 0.02 -0.10 0.08 0.03 0.05 0.00 15 1 -0.02 0.01 0.05 0.06 -0.03 0.15 0.01 -0.01 -0.06 16 8 0.00 -0.03 -0.02 0.01 0.00 -0.01 0.01 -0.03 -0.02 17 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.06 0.05 0.05 0.00 0.00 0.00 0.04 -0.02 -0.03 19 8 -0.02 0.02 0.01 0.03 0.02 0.00 -0.02 -0.02 -0.01 20 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1380.2675 1395.2134 1417.1345 Red. masses -- 1.5981 1.3689 1.1286 Frc consts -- 1.7938 1.5700 1.3354 IR Inten -- 11.7700 2.0490 45.9673 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.04 0.06 0.00 0.00 0.01 -0.01 2 1 0.00 -0.01 -0.02 0.07 -0.05 0.22 0.00 -0.03 0.04 3 1 -0.07 0.08 0.00 0.12 -0.33 0.07 -0.02 -0.04 0.04 4 1 -0.05 0.12 0.00 0.21 -0.25 0.13 0.05 -0.03 0.03 5 6 0.01 -0.03 0.07 -0.01 0.07 -0.09 0.00 0.00 0.00 6 1 -0.19 0.08 -0.27 -0.06 -0.43 0.55 0.00 0.01 -0.02 7 6 0.10 0.04 -0.01 0.04 -0.07 -0.02 -0.01 -0.02 -0.01 8 1 0.05 -0.07 0.02 -0.01 0.12 0.09 -0.01 0.01 0.02 9 6 -0.16 0.06 0.01 -0.06 0.04 0.01 0.01 0.00 0.01 10 1 0.37 -0.08 0.07 0.28 -0.08 0.04 -0.04 -0.02 -0.02 11 1 0.66 -0.34 0.05 0.09 -0.05 0.08 -0.03 0.03 -0.04 12 6 0.01 -0.04 -0.04 0.04 -0.01 -0.01 0.03 -0.01 0.02 13 1 0.03 0.14 0.08 -0.13 0.07 0.00 -0.14 0.00 -0.02 14 1 0.15 0.00 0.09 -0.02 -0.02 -0.05 -0.11 -0.02 -0.12 15 1 -0.07 -0.03 0.11 -0.11 0.05 0.03 -0.12 0.09 -0.05 16 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 -0.06 -0.07 -0.05 0.04 0.04 0.60 -0.52 -0.52 19 8 -0.03 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.05 -0.02 20 8 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 -0.01 0.05 37 38 39 A A A Frequencies -- 1422.5339 1423.5778 1486.5598 Red. masses -- 1.3008 1.3028 1.0631 Frc consts -- 1.5509 1.5556 1.3842 IR Inten -- 16.7049 6.7270 1.3164 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.08 0.01 -0.05 0.07 -0.01 0.01 0.01 2 1 -0.14 0.14 -0.36 -0.01 0.13 -0.20 0.09 -0.07 0.20 3 1 -0.01 0.43 -0.17 0.09 0.21 -0.17 0.26 0.00 -0.26 4 1 -0.27 0.12 -0.22 -0.22 0.09 -0.17 -0.13 -0.11 -0.27 5 6 -0.02 0.04 -0.04 -0.02 0.05 -0.05 0.00 -0.01 0.02 6 1 0.06 -0.09 0.22 0.03 -0.17 0.30 -0.01 0.06 -0.06 7 6 0.02 0.00 0.00 0.02 -0.04 -0.02 -0.01 0.00 -0.01 8 1 0.02 0.04 0.02 -0.02 0.08 0.06 -0.01 0.00 -0.01 9 6 -0.02 0.01 0.00 -0.01 0.01 0.01 0.00 -0.02 -0.06 10 1 0.05 -0.02 0.00 0.03 -0.04 0.00 0.18 0.43 0.27 11 1 0.06 -0.03 0.00 -0.03 0.03 0.00 -0.10 -0.15 0.53 12 6 0.07 -0.02 0.04 -0.08 0.02 -0.05 0.00 0.01 0.01 13 1 -0.34 0.01 -0.05 0.40 0.01 0.07 0.02 -0.18 -0.11 14 1 -0.22 -0.04 -0.26 0.28 0.02 0.34 0.00 -0.10 0.10 15 1 -0.29 0.21 -0.12 0.31 -0.24 0.17 -0.05 0.07 -0.14 16 8 0.00 -0.01 0.00 0.00 -0.01 0.00 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 -0.06 0.05 0.05 0.18 -0.16 -0.16 0.03 -0.02 -0.02 19 8 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.4063 1506.8448 1510.5081 Red. masses -- 1.0500 1.0584 1.0461 Frc consts -- 1.3797 1.4160 1.4063 IR Inten -- 4.4280 12.3728 7.8608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 0.00 -0.03 -0.01 -0.02 -0.01 0.01 2 1 0.41 0.12 0.22 0.22 0.30 -0.25 0.21 0.11 0.05 3 1 0.39 -0.21 -0.29 -0.15 -0.17 0.23 0.16 -0.10 -0.11 4 1 -0.22 0.12 -0.19 0.01 0.40 0.35 -0.11 0.12 -0.05 5 6 -0.02 -0.01 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 6 1 0.03 0.06 -0.03 0.05 -0.02 0.05 0.02 0.03 -0.02 7 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 9 6 0.01 0.01 0.03 0.01 -0.01 -0.04 0.01 -0.03 -0.02 10 1 -0.14 -0.22 -0.16 0.04 0.22 0.12 0.04 0.10 0.07 11 1 0.09 0.07 -0.28 -0.07 -0.07 0.27 -0.09 -0.01 0.08 12 6 0.02 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.04 0.00 13 1 0.13 -0.01 0.02 0.20 0.06 0.07 -0.28 0.47 0.25 14 1 -0.18 -0.23 0.01 -0.19 -0.24 -0.01 0.07 0.45 -0.37 15 1 -0.23 0.08 0.16 -0.21 0.03 0.27 0.24 -0.20 0.17 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 -0.02 0.02 0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1517.9252 1785.8155 3062.9265 Red. masses -- 1.0509 1.0448 1.0352 Frc consts -- 1.4267 1.9632 5.7219 IR Inten -- 5.7374 9.8369 7.5660 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.00 0.00 0.00 0.02 -0.03 0.03 2 1 -0.32 -0.25 0.08 0.00 0.00 0.00 -0.26 0.40 0.31 3 1 -0.05 0.19 -0.04 0.00 0.00 -0.01 -0.37 -0.23 -0.36 4 1 0.08 -0.32 -0.17 0.00 0.00 0.00 0.43 0.23 -0.29 5 6 0.01 0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 6 1 -0.02 0.01 -0.03 0.02 0.03 -0.02 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.03 -0.02 0.02 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.03 0.75 -0.65 0.00 0.00 0.00 9 6 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.04 0.06 0.00 -0.01 0.00 0.00 0.02 0.04 -0.06 11 1 -0.05 0.00 0.04 0.01 0.00 -0.01 -0.02 -0.04 -0.01 12 6 0.01 0.00 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 13 1 0.26 0.31 0.23 0.00 0.00 0.00 -0.02 -0.06 0.09 14 1 -0.24 -0.18 -0.13 0.00 0.00 0.00 0.06 -0.05 -0.05 15 1 -0.21 -0.05 0.51 0.00 0.00 0.00 0.04 0.08 0.02 16 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3064.5612 3068.2281 3094.9069 Red. masses -- 1.0620 1.0360 1.0848 Frc consts -- 5.8766 5.7465 6.1219 IR Inten -- 10.8485 28.4495 6.3244 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.01 2 1 -0.02 0.03 0.02 0.05 -0.07 -0.05 0.06 -0.10 -0.08 3 1 -0.03 -0.02 -0.03 0.07 0.04 0.06 -0.04 -0.03 -0.03 4 1 0.03 0.02 -0.02 -0.08 -0.04 0.06 0.07 0.04 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.06 -0.04 6 1 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.49 0.68 0.51 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 10 1 -0.21 -0.42 0.69 0.02 0.04 -0.06 0.00 0.00 0.00 11 1 0.22 0.45 0.13 -0.02 -0.05 -0.02 -0.01 -0.01 0.00 12 6 -0.01 0.00 0.01 -0.05 0.01 -0.02 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 -0.11 -0.26 0.41 0.00 0.00 0.00 14 1 0.08 -0.07 -0.08 0.40 -0.33 -0.36 0.01 0.00 0.00 15 1 0.02 0.04 0.01 0.24 0.48 0.14 0.00 0.01 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 0.00 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 -- 3109.8290 3139.8549 3142.0292 Red. masses -- 1.1009 1.1019 1.1022 Frc consts -- 6.2729 6.4007 6.4111 IR Inten -- 2.2898 24.4959 13.4007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.01 0.01 -0.08 -0.03 0.01 2 1 0.01 -0.01 -0.01 0.05 -0.09 -0.06 0.09 -0.17 -0.12 3 1 0.00 0.00 0.00 0.13 0.08 0.13 0.31 0.19 0.33 4 1 0.00 0.00 0.00 0.25 0.14 -0.17 0.53 0.29 -0.37 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.02 -0.03 -0.02 0.04 -0.05 -0.03 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 -0.04 -0.08 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.12 0.24 -0.42 0.00 0.01 -0.02 0.00 0.01 -0.02 11 1 0.34 0.71 0.24 -0.05 -0.10 -0.03 0.04 0.07 0.03 12 6 0.01 0.02 0.00 -0.02 0.05 0.06 0.00 -0.03 -0.02 13 1 -0.03 -0.08 0.13 0.07 0.20 -0.28 0.00 -0.02 0.01 14 1 0.04 -0.03 -0.04 0.44 -0.36 -0.38 -0.18 0.15 0.16 15 1 -0.08 -0.17 -0.05 -0.22 -0.41 -0.11 0.15 0.28 0.08 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 -- 3148.4075 3153.2211 3807.9417 Red. masses -- 1.1027 1.1021 1.0684 Frc consts -- 6.4399 6.4563 9.1278 IR Inten -- 13.6486 16.5143 49.1739 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.07 -0.01 0.01 0.01 0.00 0.00 0.00 2 1 -0.34 0.53 0.38 0.08 -0.13 -0.09 0.00 0.00 0.00 3 1 0.41 0.24 0.40 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.10 -0.06 0.05 0.11 0.06 -0.07 0.00 0.00 0.00 5 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.08 0.11 0.08 0.02 -0.03 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 10 1 0.00 -0.01 0.02 -0.03 -0.08 0.13 0.00 0.00 0.00 11 1 -0.01 -0.02 -0.01 -0.07 -0.14 -0.05 0.00 0.00 0.00 12 6 0.01 0.01 -0.01 0.04 0.07 -0.04 0.00 0.00 0.00 13 1 -0.02 -0.06 0.10 -0.15 -0.39 0.63 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.07 0.07 0.06 0.00 0.00 0.00 15 1 -0.05 -0.09 -0.03 -0.24 -0.47 -0.15 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 -0.25 0.57 -0.78 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 0.02 -0.04 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 -- 1080.252471279.909821637.19363 X 0.98484 -0.16904 -0.03896 Y 0.16636 0.98398 -0.06407 Z 0.04916 0.05662 0.99718 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08018 0.06767 0.05290 Rotational constants (GHZ): 1.67067 1.41005 1.10234 1 imaginary frequencies ignored. Zero-point vibrational energy 421925.2 (Joules/Mol) 100.84254 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.26 165.42 207.41 250.73 281.26 (Kelvin) 306.15 354.58 360.86 398.44 422.59 471.95 592.74 708.47 837.88 916.28 1000.41 1097.43 1178.91 1298.52 1353.54 1419.19 1479.96 1502.36 1532.81 1567.65 1618.99 1665.38 1712.71 1769.75 1791.36 1909.89 1956.18 1985.89 2007.40 2038.94 2046.71 2048.21 2138.83 2148.68 2168.01 2173.28 2183.95 2569.39 4406.86 4409.21 4414.49 4452.88 4474.34 4517.55 4520.67 4529.85 4536.78 5478.77 Zero-point correction= 0.160703 (Hartree/Particle) Thermal correction to Energy= 0.171168 Thermal correction to Enthalpy= 0.172113 Thermal correction to Gibbs Free Energy= 0.124740 Sum of electronic and zero-point Energies= -497.651163 Sum of electronic and thermal Energies= -497.640697 Sum of electronic and thermal Enthalpies= -497.639753 Sum of electronic and thermal Free Energies= -497.687126 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.410 37.625 99.705 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.205 Vibrational 105.632 31.663 28.508 Vibration 1 0.599 1.964 3.958 Vibration 2 0.608 1.937 3.183 Vibration 3 0.616 1.909 2.748 Vibration 4 0.627 1.874 2.389 Vibration 5 0.636 1.846 2.175 Vibration 6 0.644 1.821 2.020 Vibration 7 0.661 1.769 1.756 Vibration 8 0.663 1.761 1.725 Vibration 9 0.678 1.716 1.553 Vibration 10 0.689 1.685 1.452 Vibration 11 0.711 1.619 1.270 Vibration 12 0.776 1.444 0.920 Vibration 13 0.848 1.267 0.677 Vibration 14 0.939 1.069 0.481 Q Log10(Q) Ln(Q) Total Bot 0.420642D-57 -57.376087 -132.113324 Total V=0 0.348273D+17 16.541920 38.089178 Vib (Bot) 0.632937D-71 -71.198639 -163.940925 Vib (Bot) 1 0.266425D+01 0.425575 0.979922 Vib (Bot) 2 0.177948D+01 0.250292 0.576320 Vib (Bot) 3 0.140891D+01 0.148882 0.342813 Vib (Bot) 4 0.115480D+01 0.062505 0.143924 Vib (Bot) 5 0.102174D+01 0.009341 0.021508 Vib (Bot) 6 0.932348D+00 -0.030422 -0.070049 Vib (Bot) 7 0.793284D+00 -0.100571 -0.231574 Vib (Bot) 8 0.777869D+00 -0.109093 -0.251197 Vib (Bot) 9 0.695386D+00 -0.157774 -0.363288 Vib (Bot) 10 0.649762D+00 -0.187246 -0.431150 Vib (Bot) 11 0.570302D+00 -0.243895 -0.561589 Vib (Bot) 12 0.428814D+00 -0.367731 -0.846732 Vib (Bot) 13 0.336016D+00 -0.473641 -1.090598 Vib (Bot) 14 0.261047D+00 -0.583281 -1.343053 Vib (V=0) 0.524045D+03 2.719368 6.261577 Vib (V=0) 1 0.321076D+01 0.506608 1.166507 Vib (V=0) 2 0.234839D+01 0.370770 0.853729 Vib (V=0) 3 0.199500D+01 0.299942 0.690642 Vib (V=0) 4 0.175839D+01 0.245116 0.564400 Vib (V=0) 5 0.163752D+01 0.214187 0.493184 Vib (V=0) 6 0.155796D+01 0.192556 0.443375 Vib (V=0) 7 0.143771D+01 0.157671 0.363051 Vib (V=0) 8 0.142471D+01 0.153725 0.353965 Vib (V=0) 9 0.135648D+01 0.132414 0.304895 Vib (V=0) 10 0.131987D+01 0.120532 0.277535 Vib (V=0) 11 0.125845D+01 0.099836 0.229880 Vib (V=0) 12 0.115870D+01 0.063970 0.147296 Vib (V=0) 13 0.110242D+01 0.042346 0.097505 Vib (V=0) 14 0.106404D+01 0.026960 0.062077 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.538578D+06 5.731249 13.196688 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000003 -0.000000134 0.000000102 2 1 0.000000079 0.000000116 0.000000118 3 1 0.000000200 0.000000088 -0.000000077 4 1 0.000000146 -0.000000112 0.000000030 5 6 0.000000529 -0.000000222 0.000000449 6 1 -0.000000095 -0.000000145 0.000000267 7 6 0.000000043 0.000000129 -0.000000491 8 1 0.000000374 -0.000000685 -0.000000318 9 6 0.000000161 0.000000135 0.000000064 10 1 -0.000000023 0.000000061 0.000000042 11 1 0.000000172 0.000000070 0.000000075 12 6 0.000000030 0.000000205 0.000000063 13 1 0.000000141 0.000000271 0.000000079 14 1 0.000000185 0.000000357 0.000000100 15 1 -0.000000095 0.000000313 0.000000061 16 8 -0.000000130 0.000000040 -0.000000488 17 8 -0.000000951 -0.000000325 -0.000000056 18 1 -0.000000262 -0.000000181 -0.000000087 19 8 -0.000001968 0.000002079 0.000001586 20 8 0.000001462 -0.000002060 -0.000001517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002079 RMS 0.000000620 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003139 RMS 0.000000347 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 --- -0.09485 0.00160 0.00233 0.00332 0.00490 Eigenvalues --- 0.00635 0.01064 0.01417 0.03032 0.03239 Eigenvalues --- 0.03518 0.03669 0.03892 0.04419 0.04490 Eigenvalues --- 0.04610 0.04636 0.05240 0.06225 0.07164 Eigenvalues --- 0.07347 0.10223 0.10997 0.11930 0.12217 Eigenvalues --- 0.12415 0.13475 0.14524 0.15091 0.15944 Eigenvalues --- 0.16552 0.17467 0.19338 0.20453 0.23364 Eigenvalues --- 0.26054 0.28117 0.28523 0.29853 0.30271 Eigenvalues --- 0.31797 0.32422 0.33589 0.34198 0.34283 Eigenvalues --- 0.34391 0.34469 0.34527 0.34924 0.35015 Eigenvalues --- 0.35080 0.36043 0.47654 0.51997 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D34 1 0.75327 -0.56692 -0.16784 0.09851 -0.08934 A33 A19 D26 D27 D25 1 -0.07625 -0.07135 0.07017 0.06631 0.06535 Angle between quadratic step and forces= 76.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002144 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 2.05772 0.00000 0.00000 0.00000 0.00000 2.05771 R2 2.05813 0.00000 0.00000 0.00000 0.00000 2.05813 R3 2.05815 0.00000 0.00000 0.00000 0.00000 2.05815 R4 2.85408 0.00000 0.00000 0.00000 0.00000 2.85408 R5 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 R6 2.93920 0.00000 0.00000 0.00000 0.00000 2.93921 R7 2.67519 0.00000 0.00000 0.00000 0.00000 2.67519 R8 2.49873 0.00000 0.00000 0.00001 0.00001 2.49873 R9 2.85049 0.00000 0.00000 0.00000 0.00000 2.85049 R10 2.59376 0.00000 0.00000 0.00000 0.00000 2.59377 R11 2.39112 0.00000 0.00000 0.00000 0.00000 2.39112 R12 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 R13 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R14 2.89296 0.00000 0.00000 0.00000 0.00000 2.89296 R15 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 R16 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R17 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R18 2.63128 0.00000 0.00000 0.00000 0.00000 2.63128 R19 1.82215 0.00000 0.00000 0.00000 0.00000 1.82215 R20 2.68685 0.00000 0.00000 -0.00001 -0.00001 2.68684 A1 1.90371 0.00000 0.00000 0.00000 0.00000 1.90371 A2 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A3 1.94453 0.00000 0.00000 0.00000 0.00000 1.94453 A4 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A5 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A6 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A7 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A8 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A9 1.89794 0.00000 0.00000 0.00000 0.00000 1.89794 A10 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A11 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A12 1.77387 0.00000 0.00000 0.00000 0.00000 1.77387 A13 1.50991 0.00000 0.00000 0.00000 0.00000 1.50991 A14 2.08329 0.00000 0.00000 0.00000 0.00000 2.08329 A15 2.05953 0.00000 0.00000 -0.00001 -0.00001 2.05952 A16 1.88810 0.00000 0.00000 0.00001 0.00001 1.88811 A17 1.99375 0.00000 0.00000 -0.00001 -0.00001 1.99374 A18 1.89401 0.00000 0.00000 0.00000 0.00000 1.89401 A19 2.33798 0.00000 0.00000 0.00000 0.00000 2.33799 A20 1.88207 0.00000 0.00000 0.00000 0.00000 1.88207 A21 1.86299 0.00000 0.00000 0.00000 0.00000 1.86299 A22 2.01402 0.00000 0.00000 0.00000 0.00000 2.01402 A23 1.86209 0.00000 0.00000 0.00000 0.00000 1.86209 A24 1.90310 0.00000 0.00000 0.00000 0.00000 1.90310 A25 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A26 1.95298 0.00000 0.00000 0.00000 0.00000 1.95298 A27 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A28 1.93882 0.00000 0.00000 0.00000 0.00000 1.93882 A29 1.88316 0.00000 0.00000 0.00000 0.00000 1.88316 A30 1.88530 0.00000 0.00000 0.00000 0.00000 1.88530 A31 1.88729 0.00000 0.00000 0.00000 0.00000 1.88729 A32 1.82360 0.00000 0.00000 0.00000 0.00000 1.82360 A33 1.61685 0.00000 0.00000 0.00000 0.00000 1.61685 A34 1.94464 0.00000 0.00000 0.00000 0.00000 1.94464 A35 1.77509 0.00000 0.00000 0.00000 0.00000 1.77509 D1 3.09096 0.00000 0.00000 0.00000 0.00000 3.09096 D2 -1.02788 0.00000 0.00000 -0.00001 -0.00001 -1.02789 D3 0.97447 0.00000 0.00000 0.00000 0.00000 0.97447 D4 -1.08114 0.00000 0.00000 -0.00001 -0.00001 -1.08114 D5 1.08321 0.00000 0.00000 -0.00001 -0.00001 1.08320 D6 3.08556 0.00000 0.00000 0.00000 0.00000 3.08555 D7 0.99315 0.00000 0.00000 0.00000 0.00000 0.99315 D8 -3.12569 0.00000 0.00000 -0.00001 -0.00001 -3.12569 D9 -1.12333 0.00000 0.00000 0.00000 0.00000 -1.12334 D10 2.64956 0.00000 0.00000 -0.00002 -0.00002 2.64954 D11 0.74842 0.00000 0.00000 -0.00003 -0.00003 0.74839 D12 -1.61465 0.00000 0.00000 -0.00003 -0.00003 -1.61468 D13 -1.43295 0.00000 0.00000 -0.00002 -0.00002 -1.43298 D14 2.94909 0.00000 0.00000 -0.00003 -0.00003 2.94906 D15 0.58602 0.00000 0.00000 -0.00003 -0.00003 0.58599 D16 0.58003 0.00000 0.00000 -0.00002 -0.00002 0.58000 D17 -1.32112 0.00000 0.00000 -0.00003 -0.00003 -1.32115 D18 2.59900 0.00000 0.00000 -0.00003 -0.00003 2.59897 D19 -3.00424 0.00000 0.00000 0.00001 0.00001 -3.00424 D20 1.14870 0.00000 0.00000 0.00001 0.00001 1.14871 D21 -0.82653 0.00000 0.00000 0.00001 0.00001 -0.82652 D22 -0.24202 0.00000 0.00000 0.00004 0.00004 -0.24198 D23 1.84898 0.00000 0.00000 0.00004 0.00004 1.84902 D24 -2.32306 0.00000 0.00000 0.00004 0.00004 -2.32302 D25 2.65037 0.00000 0.00000 0.00001 0.00001 2.65038 D26 0.65512 0.00000 0.00000 0.00001 0.00001 0.65513 D27 -1.50097 0.00000 0.00000 0.00001 0.00001 -1.50096 D28 0.96806 0.00000 0.00000 0.00000 0.00000 0.96806 D29 -1.02719 0.00000 0.00000 0.00000 0.00000 -1.02718 D30 3.09991 0.00000 0.00000 0.00000 0.00000 3.09991 D31 -1.20392 0.00000 0.00000 0.00001 0.00001 -1.20391 D32 3.08402 0.00000 0.00000 0.00001 0.00001 3.08403 D33 0.92793 0.00000 0.00000 0.00000 0.00000 0.92794 D34 -0.79714 0.00000 0.00000 -0.00001 -0.00001 -0.79715 D35 0.93817 0.00000 0.00000 -0.00002 -0.00002 0.93816 D36 3.04604 0.00000 0.00000 -0.00001 -0.00001 3.04603 D37 -0.22793 0.00000 0.00000 -0.00003 -0.00003 -0.22797 D38 1.05014 0.00000 0.00000 0.00002 0.00002 1.05015 D39 3.13931 0.00000 0.00000 0.00002 0.00002 3.13933 D40 -1.05853 0.00000 0.00000 0.00002 0.00002 -1.05851 D41 -3.11249 0.00000 0.00000 0.00002 0.00002 -3.11248 D42 -1.02332 0.00000 0.00000 0.00002 0.00002 -1.02330 D43 1.06203 0.00000 0.00000 0.00002 0.00002 1.06204 D44 -1.06856 0.00000 0.00000 0.00002 0.00002 -1.06854 D45 1.02062 0.00000 0.00000 0.00002 0.00002 1.02063 D46 3.10596 0.00000 0.00000 0.00002 0.00002 3.10598 D47 0.62192 0.00000 0.00000 0.00001 0.00001 0.62192 D48 -1.61311 0.00000 0.00000 0.00003 0.00003 -1.61308 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000078 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-5.556522D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5103 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0903 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5554 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4156 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3223 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5084 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3726 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2653 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0913 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5309 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0883 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0883 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3924 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9642 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4218 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0748 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5212 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.4132 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.2416 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.8105 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7118 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.2605 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.6575 -DE/DX = 0.0 ! ! A9 A(1,5,16) 108.7442 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.0595 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.969 -DE/DX = 0.0 ! ! A12 A(7,5,16) 101.6352 -DE/DX = 0.0 ! ! A13 A(5,7,8) 86.5114 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.3636 -DE/DX = 0.0 ! ! A15 A(5,7,19) 118.0024 -DE/DX = 0.0 ! ! A16 A(8,7,9) 108.1804 -DE/DX = 0.0 ! ! A17 A(8,7,19) 114.2334 -DE/DX = 0.0 ! ! A18 A(9,7,19) 108.519 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.9565 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.8349 -DE/DX = 0.0 ! ! A21 A(7,9,11) 106.7412 -DE/DX = 0.0 ! ! A22 A(7,9,12) 115.3946 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.6898 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.0396 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.7556 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.8973 -DE/DX = 0.0 ! ! A27 A(9,12,14) 109.6765 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.086 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.8972 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.0198 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.1339 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.4846 -DE/DX = 0.0 ! ! A33 A(8,17,16) 92.6387 -DE/DX = 0.0 ! ! A34 A(7,19,20) 111.4196 -DE/DX = 0.0 ! ! A35 A(18,20,19) 101.7051 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 177.0991 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -58.8932 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 55.8332 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -61.9446 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 62.0631 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 176.7895 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 56.9035 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -179.0887 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -64.3623 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 151.8086 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 42.8812 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -92.5127 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -82.1021 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 168.9705 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 33.5766 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 33.233 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -75.6944 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 148.9117 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -172.1305 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 65.8158 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -47.3565 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -13.8665 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) 105.9388 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) -133.1016 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 151.855 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) 37.5358 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) -85.999 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 55.4656 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -58.8535 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 177.6117 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) -68.9795 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 176.7014 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) 53.1665 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) -45.6728 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) 53.7535 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) 174.5252 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -13.0595 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 60.1684 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 179.8694 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -60.6493 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -178.3327 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -58.6318 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 60.8496 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -61.224 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 58.477 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 177.9583 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 35.6332 -DE/DX = 0.0 ! ! 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MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 3 days 0 hours 48 minutes 42.2 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 26 01:27:11 2017.