Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224518/Gau-3376.inp" -scrdir="/scratch/7224518/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 3386. 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 10-Aug-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-14-ts023.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 0.91986 2.10107 0.39656 1 0.79882 2.67168 -0.53432 1 0.13641 2.40652 1.09501 1 1.89126 2.3587 0.8292 6 0.84574 0.61404 0.14686 1 0.68622 -0.10925 1.26588 6 -0.44788 -0.05343 -0.39919 6 -1.74066 0.69435 -0.08036 1 -1.69042 1.68534 -0.55039 1 -1.80983 0.85015 1.00217 6 -2.98072 -0.05667 -0.58094 1 -3.05729 -1.04167 -0.11023 1 -3.89012 0.50664 -0.34417 1 -2.94915 -0.20077 -1.66838 8 2.01012 0.2446 -0.48928 8 2.10622 -1.16302 -0.82588 1 1.32927 -1.58006 -0.37507 1 -0.36432 -0.25294 -1.47601 8 -0.39608 -1.3642 0.21866 8 -0.05262 -1.10371 1.5926 Add virtual bond connecting atoms C5 and H6 Dist= 2.54D+00. Add virtual bond connecting atoms O20 and H6 Dist= 2.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0985 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0931 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5097 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.3419 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5547 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.3773 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2812 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.5271 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.45 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.098 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0959 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5337 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0956 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4505 calculate D2E/DX2 analytically ! ! R19 R(16,17) 0.9904 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.44 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5013 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.0945 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.4731 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5338 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.2262 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.9326 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.5041 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 121.4548 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 107.4038 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 87.8551 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 109.9419 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 115.2173 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 134.3897 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 114.887 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 111.0405 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 102.0469 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 110.98 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 112.5767 calculate D2E/DX2 analytically ! ! A19 A(18,7,19) 104.5268 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 108.2909 calculate D2E/DX2 analytically ! ! A21 A(7,8,10) 109.2252 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 112.1195 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 107.3045 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 109.8304 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 109.9374 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 110.9106 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 110.4143 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 111.3739 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.1641 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.0615 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.7906 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 115.0558 calculate D2E/DX2 analytically ! ! A33 A(15,16,17) 104.5397 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 104.5696 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 91.9853 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -165.8514 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -63.2486 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,15) 72.407 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -45.2981 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 57.3047 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,15) -167.0397 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 74.3027 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 176.9054 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,15) -47.4389 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 136.0361 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) 12.4528 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,20) -103.6484 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) -26.1063 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,18) 100.8598 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -148.2304 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 90.3127 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,18) -142.7212 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) -31.8114 calculate D2E/DX2 analytically ! ! D19 D(15,5,7,8) -158.6103 calculate D2E/DX2 analytically ! ! D20 D(15,5,7,18) -31.6442 calculate D2E/DX2 analytically ! ! D21 D(15,5,7,19) 79.2656 calculate D2E/DX2 analytically ! ! D22 D(1,5,15,16) -179.2453 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,16) 56.8139 calculate D2E/DX2 analytically ! ! D24 D(7,5,15,16) -40.4741 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) 13.6418 calculate D2E/DX2 analytically ! ! D26 D(5,7,8,9) 61.779 calculate D2E/DX2 analytically ! ! D27 D(5,7,8,10) -54.7757 calculate D2E/DX2 analytically ! ! D28 D(5,7,8,11) -176.8871 calculate D2E/DX2 analytically ! ! D29 D(18,7,8,9) -65.218 calculate D2E/DX2 analytically ! ! D30 D(18,7,8,10) 178.2274 calculate D2E/DX2 analytically ! ! D31 D(18,7,8,11) 56.1159 calculate D2E/DX2 analytically ! ! D32 D(19,7,8,9) 178.0143 calculate D2E/DX2 analytically ! ! D33 D(19,7,8,10) 61.4596 calculate D2E/DX2 analytically ! ! D34 D(19,7,8,11) -60.6519 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) 45.4733 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -78.2203 calculate D2E/DX2 analytically ! ! D37 D(18,7,19,20) 161.2291 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,12) 60.5036 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,13) -179.61 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,14) -59.8905 calculate D2E/DX2 analytically ! ! D41 D(9,8,11,12) -179.0517 calculate D2E/DX2 analytically ! ! D42 D(9,8,11,13) -59.1653 calculate D2E/DX2 analytically ! ! D43 D(9,8,11,14) 60.5542 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,12) -61.201 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,13) 58.6855 calculate D2E/DX2 analytically ! ! D46 D(10,8,11,14) 178.405 calculate D2E/DX2 analytically ! ! D47 D(5,15,16,17) -8.6766 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) -34.3682 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 0.919860 2.101073 0.396560 2 1 0 0.798817 2.671680 -0.534323 3 1 0 0.136411 2.406515 1.095011 4 1 0 1.891261 2.358696 0.829196 5 6 0 0.845740 0.614043 0.146856 6 1 0 0.686224 -0.109251 1.265882 7 6 0 -0.447879 -0.053427 -0.399194 8 6 0 -1.740660 0.694349 -0.080362 9 1 0 -1.690415 1.685342 -0.550390 10 1 0 -1.809825 0.850149 1.002170 11 6 0 -2.980719 -0.056666 -0.580944 12 1 0 -3.057286 -1.041672 -0.110234 13 1 0 -3.890117 0.506643 -0.344173 14 1 0 -2.949145 -0.200765 -1.668381 15 8 0 2.010117 0.244602 -0.489283 16 8 0 2.106216 -1.163018 -0.825876 17 1 0 1.329269 -1.580059 -0.375070 18 1 0 -0.364320 -0.252939 -1.476013 19 8 0 -0.396081 -1.364197 0.218660 20 8 0 -0.052617 -1.103709 1.592602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098539 0.000000 3 H 1.093124 1.778714 0.000000 4 H 1.094150 1.774986 1.775512 0.000000 5 C 1.509670 2.167966 2.148279 2.145348 0.000000 6 H 2.386596 3.314663 2.580808 2.780930 1.341946 7 C 2.673164 2.999786 2.936896 3.577549 1.554714 8 C 3.047080 3.250363 2.799359 4.097340 2.597603 9 H 2.807683 2.677573 2.562173 3.896802 2.840056 10 H 3.063128 3.533242 2.493738 4.000459 2.799881 11 C 4.563537 4.661645 4.311912 5.617709 3.952383 12 H 5.094249 5.370136 4.852042 6.077265 4.247482 13 H 5.121208 5.168137 4.679070 6.183141 4.762456 14 H 4.952942 4.856361 4.894374 6.018161 4.284875 15 O 2.328060 2.712929 3.270264 2.494375 1.377292 16 O 3.681858 4.061921 4.506829 3.897171 2.385991 17 H 3.783353 4.287660 4.413255 4.156908 2.306576 18 H 3.270630 3.285280 3.732773 4.149972 2.202182 19 O 3.710990 4.275870 3.907660 4.411873 2.336816 20 O 3.556242 4.416142 3.550352 4.043476 2.418243 6 7 8 9 10 6 H 0.000000 7 C 2.015387 0.000000 8 C 2.889275 1.527123 0.000000 9 H 3.488240 2.142446 1.097961 0.000000 10 H 2.687053 2.152944 1.095871 1.766989 0.000000 11 C 4.106093 2.539355 1.533738 2.168043 2.167846 12 H 4.095970 2.805197 2.179029 3.081993 2.524399 13 H 4.890245 3.487938 2.173705 2.504106 2.501650 14 H 4.672706 2.808714 2.187114 2.528182 3.087768 15 O 2.226771 2.477636 3.799713 3.971574 4.145247 16 O 2.739024 2.817206 4.336365 4.754309 4.767596 17 H 2.295541 2.342956 3.832003 4.451075 4.201977 18 H 2.939775 1.098329 2.177041 2.524329 3.073708 19 O 1.960344 1.450015 2.476877 3.400945 2.741512 20 O 1.281241 2.286171 2.980153 3.879897 2.693316 11 12 13 14 15 11 C 0.000000 12 H 1.094380 0.000000 13 H 1.095620 1.773588 0.000000 14 H 1.097397 1.773877 1.771830 0.000000 15 O 5.000761 5.241827 5.907832 5.116923 0.000000 16 O 5.211613 5.214271 6.243061 5.214635 1.450491 17 H 4.575927 4.427399 5.621145 4.677599 1.950894 18 H 2.772222 3.120820 3.780115 2.592498 2.618995 19 O 3.004889 2.700779 4.003138 3.381218 2.979800 20 O 3.793993 3.454205 4.590287 4.454121 3.225997 16 17 18 19 20 16 O 0.000000 17 H 0.990351 0.000000 18 H 2.711913 2.416933 0.000000 19 O 2.719011 1.837374 2.026776 0.000000 20 O 3.242393 2.451173 3.199588 1.439979 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 0.919860 2.101073 0.396560 2 1 0 0.798818 2.671680 -0.534323 3 1 0 0.136412 2.406515 1.095011 4 1 0 1.891262 2.358696 0.829196 5 6 0 0.845740 0.614043 0.146856 6 1 0 0.686224 -0.109251 1.265882 7 6 0 -0.447879 -0.053427 -0.399194 8 6 0 -1.740660 0.694350 -0.080362 9 1 0 -1.690415 1.685343 -0.550390 10 1 0 -1.809825 0.850150 1.002170 11 6 0 -2.980719 -0.056665 -0.580944 12 1 0 -3.057286 -1.041671 -0.110234 13 1 0 -3.890117 0.506644 -0.344173 14 1 0 -2.949145 -0.200764 -1.668381 15 8 0 2.010117 0.244602 -0.489283 16 8 0 2.106216 -1.163019 -0.825876 17 1 0 1.329268 -1.580059 -0.375070 18 1 0 -0.364320 -0.252939 -1.476013 19 8 0 -0.396081 -1.364197 0.218660 20 8 0 -0.052617 -1.103709 1.592602 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1465735 1.1963954 0.9920898 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.8459594707 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.8337356706 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.809458908 A.U. after 20 cycles NFock= 20 Conv=0.62D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, after 0.7500 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 0.81396924D+02 **** Warning!!: The largest beta MO coefficient is 0.85815903D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 2.14D-01 1.09D-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= 1.47D-02 2.17D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.40D-04 3.91D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.91D-05 8.15D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.22D-07 7.47D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 4.54D-09 6.16D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 5.92D-11 5.71D-07. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 7.02D-13 5.35D-08. 15 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.11D-14 7.75D-09. 13 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.44D-14 5.55D-09. 12 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.01D-14 9.70D-09. 7 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.83D-15 3.65D-09. 7 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.44D-14 6.78D-09. 5 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 3.88D-15 3.83D-09. 5 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-14 4.19D-09. 5 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 7.53D-15 3.86D-09. 5 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.52D-14 6.63D-09. 5 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 6.37D-15 3.81D-09. 4 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 5.43D-15 3.89D-09. 4 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 6.22D-15 3.76D-09. 4 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.10D-14 5.10D-09. 4 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 5.60D-15 4.14D-09. 4 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 5.47D-15 3.16D-09. 4 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 4.72D-15 3.54D-09. 3 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 1.87D-15 1.95D-09. 3 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 2.08D-15 2.28D-09. 3 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 2.94D-15 2.51D-09. 3 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 9.91D-15 4.64D-09. 1 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 6.61D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 564 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 -- -19.36386 -19.33095 -19.32546 -19.31033 -10.39149 Alpha occ. eigenvalues -- -10.37603 -10.31416 -10.30817 -10.28871 -1.26359 Alpha occ. eigenvalues -- -1.22935 -1.05532 -0.99240 -0.90630 -0.87010 Alpha occ. eigenvalues -- -0.80639 -0.74454 -0.69299 -0.66058 -0.62328 Alpha occ. eigenvalues -- -0.59952 -0.57168 -0.55778 -0.54115 -0.52139 Alpha occ. eigenvalues -- -0.51711 -0.51327 -0.50800 -0.48590 -0.47521 Alpha occ. eigenvalues -- -0.45525 -0.44497 -0.43908 -0.42952 -0.39723 Alpha occ. eigenvalues -- -0.35240 -0.31593 Alpha virt. eigenvalues -- 0.02458 0.03150 0.03700 0.04306 0.05240 Alpha virt. eigenvalues -- 0.05438 0.05693 0.05936 0.06295 0.07292 Alpha virt. eigenvalues -- 0.07906 0.08316 0.09630 0.09876 0.10586 Alpha virt. eigenvalues -- 0.11125 0.11530 0.11957 0.12207 0.12744 Alpha virt. eigenvalues -- 0.12852 0.13419 0.14216 0.14642 0.14918 Alpha virt. eigenvalues -- 0.15675 0.15736 0.16214 0.16635 0.17318 Alpha virt. eigenvalues -- 0.17927 0.18909 0.19509 0.20082 0.20322 Alpha virt. eigenvalues -- 0.20902 0.21314 0.21888 0.22234 0.22755 Alpha virt. eigenvalues -- 0.22850 0.23432 0.24108 0.24828 0.25295 Alpha virt. eigenvalues -- 0.25816 0.26187 0.26796 0.27028 0.27800 Alpha virt. eigenvalues -- 0.28161 0.28208 0.28652 0.29275 0.29694 Alpha virt. eigenvalues -- 0.30346 0.31387 0.31438 0.32094 0.32841 Alpha virt. eigenvalues -- 0.33265 0.33398 0.33887 0.34818 0.35151 Alpha virt. eigenvalues -- 0.36287 0.36417 0.36770 0.37263 0.37543 Alpha virt. eigenvalues -- 0.38383 0.38551 0.39064 0.39326 0.39758 Alpha virt. eigenvalues -- 0.40172 0.40692 0.41265 0.41940 0.42024 Alpha virt. eigenvalues -- 0.42680 0.42929 0.43693 0.43850 0.44646 Alpha virt. eigenvalues -- 0.45161 0.45889 0.46197 0.46398 0.46766 Alpha virt. eigenvalues -- 0.46926 0.48035 0.49148 0.49586 0.49959 Alpha virt. eigenvalues -- 0.50782 0.51005 0.51585 0.52156 0.52685 Alpha virt. eigenvalues -- 0.52904 0.53155 0.53510 0.55331 0.55905 Alpha virt. eigenvalues -- 0.56203 0.56424 0.57109 0.57381 0.57724 Alpha virt. eigenvalues -- 0.58851 0.59606 0.59899 0.60617 0.61204 Alpha virt. eigenvalues -- 0.62243 0.62708 0.62864 0.63030 0.64861 Alpha virt. eigenvalues -- 0.65585 0.66335 0.67263 0.68405 0.69667 Alpha virt. eigenvalues -- 0.70989 0.71476 0.71904 0.72247 0.73108 Alpha virt. eigenvalues -- 0.73516 0.74191 0.74569 0.75096 0.76356 Alpha virt. eigenvalues -- 0.77063 0.78309 0.78579 0.78915 0.80395 Alpha virt. eigenvalues -- 0.81304 0.82083 0.82507 0.83298 0.83625 Alpha virt. eigenvalues -- 0.84176 0.84491 0.84830 0.85406 0.86569 Alpha virt. eigenvalues -- 0.87318 0.87507 0.87659 0.88790 0.88938 Alpha virt. eigenvalues -- 0.89415 0.90484 0.90774 0.91015 0.91645 Alpha virt. eigenvalues -- 0.92141 0.93765 0.94342 0.95069 0.95107 Alpha virt. eigenvalues -- 0.96129 0.96341 0.97072 0.97576 0.98558 Alpha virt. eigenvalues -- 0.99333 0.99858 1.00480 1.00879 1.01767 Alpha virt. eigenvalues -- 1.02141 1.02507 1.03569 1.04615 1.05403 Alpha virt. eigenvalues -- 1.05918 1.06086 1.06798 1.07373 1.08373 Alpha virt. eigenvalues -- 1.08993 1.09496 1.10091 1.10307 1.11390 Alpha virt. eigenvalues -- 1.11932 1.12441 1.12703 1.13842 1.14352 Alpha virt. eigenvalues -- 1.15369 1.16136 1.16814 1.17832 1.19663 Alpha virt. eigenvalues -- 1.19963 1.20187 1.20843 1.21613 1.22713 Alpha virt. eigenvalues -- 1.23857 1.24076 1.24772 1.25510 1.26405 Alpha virt. eigenvalues -- 1.27015 1.28494 1.29295 1.29427 1.30553 Alpha virt. eigenvalues -- 1.31236 1.31829 1.32637 1.33703 1.34899 Alpha virt. eigenvalues -- 1.35248 1.36057 1.36827 1.37698 1.38857 Alpha virt. eigenvalues -- 1.39154 1.39831 1.40672 1.40986 1.42283 Alpha virt. eigenvalues -- 1.42527 1.43401 1.44994 1.46636 1.46749 Alpha virt. eigenvalues -- 1.47551 1.48541 1.49636 1.49774 1.50176 Alpha virt. eigenvalues -- 1.51300 1.52424 1.52899 1.53220 1.54125 Alpha virt. eigenvalues -- 1.54671 1.54884 1.55811 1.57095 1.57485 Alpha virt. eigenvalues -- 1.57599 1.58384 1.59591 1.59848 1.60803 Alpha virt. eigenvalues -- 1.61469 1.62471 1.63564 1.64190 1.64905 Alpha virt. eigenvalues -- 1.65963 1.66232 1.66860 1.68003 1.69117 Alpha virt. eigenvalues -- 1.69544 1.70066 1.70516 1.71096 1.72356 Alpha virt. eigenvalues -- 1.73206 1.73949 1.74526 1.75349 1.76527 Alpha virt. eigenvalues -- 1.77480 1.78530 1.79037 1.79606 1.80115 Alpha virt. eigenvalues -- 1.81426 1.82116 1.83092 1.84757 1.85669 Alpha virt. eigenvalues -- 1.86803 1.87275 1.88115 1.88704 1.89947 Alpha virt. eigenvalues -- 1.90495 1.92586 1.93376 1.94346 1.95422 Alpha virt. eigenvalues -- 1.96118 1.96879 1.97976 1.98389 2.00119 Alpha virt. eigenvalues -- 2.01649 2.03136 2.04123 2.05280 2.05899 Alpha virt. eigenvalues -- 2.07420 2.07685 2.09223 2.10171 2.10226 Alpha virt. eigenvalues -- 2.11907 2.12238 2.12680 2.13714 2.16633 Alpha virt. eigenvalues -- 2.16802 2.17932 2.18343 2.18716 2.19747 Alpha virt. eigenvalues -- 2.20955 2.21565 2.23281 2.24704 2.24949 Alpha virt. eigenvalues -- 2.26864 2.27770 2.29517 2.30438 2.32706 Alpha virt. eigenvalues -- 2.33488 2.35482 2.36238 2.36900 2.38153 Alpha virt. eigenvalues -- 2.38684 2.40427 2.41280 2.43786 2.44649 Alpha virt. eigenvalues -- 2.45853 2.48113 2.49403 2.50733 2.51376 Alpha virt. eigenvalues -- 2.53001 2.55865 2.56717 2.58402 2.59690 Alpha virt. eigenvalues -- 2.60724 2.61877 2.64047 2.65559 2.67312 Alpha virt. eigenvalues -- 2.69949 2.71804 2.73403 2.75201 2.76778 Alpha virt. eigenvalues -- 2.79343 2.80716 2.82669 2.83067 2.86411 Alpha virt. eigenvalues -- 2.87754 2.88819 2.90781 2.93734 2.95105 Alpha virt. eigenvalues -- 2.96056 2.98570 3.00219 3.01256 3.01922 Alpha virt. eigenvalues -- 3.06028 3.06841 3.09077 3.10959 3.14017 Alpha virt. eigenvalues -- 3.14826 3.16153 3.18041 3.19061 3.21348 Alpha virt. eigenvalues -- 3.24743 3.25303 3.26860 3.27471 3.28304 Alpha virt. eigenvalues -- 3.30308 3.31485 3.32570 3.33836 3.35396 Alpha virt. eigenvalues -- 3.36322 3.37172 3.40074 3.40333 3.41184 Alpha virt. eigenvalues -- 3.43121 3.44187 3.45477 3.45734 3.48014 Alpha virt. eigenvalues -- 3.49181 3.49935 3.51233 3.52173 3.53498 Alpha virt. eigenvalues -- 3.54472 3.55980 3.58108 3.59109 3.61196 Alpha virt. eigenvalues -- 3.61918 3.62877 3.64482 3.65239 3.66563 Alpha virt. eigenvalues -- 3.67155 3.69021 3.70380 3.71011 3.71858 Alpha virt. eigenvalues -- 3.73364 3.74995 3.75472 3.77621 3.78849 Alpha virt. eigenvalues -- 3.81248 3.81936 3.83540 3.83735 3.85052 Alpha virt. eigenvalues -- 3.87146 3.88266 3.90774 3.91410 3.93856 Alpha virt. eigenvalues -- 3.95077 3.95507 3.95808 3.97308 3.99286 Alpha virt. eigenvalues -- 4.01763 4.02664 4.03322 4.04848 4.05946 Alpha virt. eigenvalues -- 4.06329 4.07005 4.07864 4.10221 4.11966 Alpha virt. eigenvalues -- 4.12305 4.13189 4.14953 4.17684 4.18199 Alpha virt. eigenvalues -- 4.20041 4.21855 4.23890 4.24896 4.26077 Alpha virt. eigenvalues -- 4.27074 4.28522 4.30937 4.31334 4.31762 Alpha virt. eigenvalues -- 4.34518 4.36747 4.38183 4.38492 4.40814 Alpha virt. eigenvalues -- 4.41982 4.43766 4.44522 4.47092 4.48280 Alpha virt. eigenvalues -- 4.49875 4.51397 4.53508 4.56067 4.56650 Alpha virt. eigenvalues -- 4.57965 4.59839 4.61146 4.61647 4.62756 Alpha virt. eigenvalues -- 4.64591 4.64800 4.66659 4.67990 4.70087 Alpha virt. eigenvalues -- 4.71788 4.74921 4.75933 4.76965 4.79699 Alpha virt. eigenvalues -- 4.80232 4.80824 4.82524 4.83690 4.86995 Alpha virt. eigenvalues -- 4.88092 4.90866 4.91569 4.92947 4.94194 Alpha virt. eigenvalues -- 4.97100 4.99301 4.99787 5.01407 5.02664 Alpha virt. eigenvalues -- 5.04991 5.05727 5.07226 5.07541 5.08072 Alpha virt. eigenvalues -- 5.11587 5.13726 5.15018 5.15533 5.17285 Alpha virt. eigenvalues -- 5.18100 5.19852 5.21216 5.23355 5.24414 Alpha virt. eigenvalues -- 5.25717 5.30777 5.31504 5.32752 5.34489 Alpha virt. eigenvalues -- 5.37408 5.38900 5.40394 5.41231 5.42984 Alpha virt. eigenvalues -- 5.43800 5.47845 5.50625 5.51077 5.54527 Alpha virt. eigenvalues -- 5.58922 5.60441 5.62722 5.67335 5.70800 Alpha virt. eigenvalues -- 5.73408 5.77600 5.81549 5.83581 5.85782 Alpha virt. eigenvalues -- 5.89945 5.91816 5.93908 5.94348 5.97157 Alpha virt. eigenvalues -- 5.99839 6.02593 6.03813 6.08461 6.11697 Alpha virt. eigenvalues -- 6.17460 6.21891 6.25995 6.30098 6.31334 Alpha virt. eigenvalues -- 6.35683 6.44055 6.47180 6.49344 6.50464 Alpha virt. eigenvalues -- 6.53121 6.54762 6.56198 6.57592 6.59707 Alpha virt. eigenvalues -- 6.62770 6.64413 6.65297 6.66262 6.68898 Alpha virt. eigenvalues -- 6.71182 6.71936 6.75273 6.76748 6.83827 Alpha virt. eigenvalues -- 6.86211 6.87600 6.90796 6.91842 6.94435 Alpha virt. eigenvalues -- 6.96064 6.97612 7.00408 7.03030 7.04381 Alpha virt. eigenvalues -- 7.06864 7.07680 7.11466 7.14066 7.23908 Alpha virt. eigenvalues -- 7.27270 7.30352 7.37934 7.39188 7.43092 Alpha virt. eigenvalues -- 7.45357 7.52259 7.56229 7.58653 7.66379 Alpha virt. eigenvalues -- 7.85469 7.92260 7.97256 8.14804 8.34859 Alpha virt. eigenvalues -- 8.45299 14.16235 14.93407 15.30904 15.71325 Alpha virt. eigenvalues -- 16.85690 17.20449 17.85921 18.77477 19.08193 Beta occ. eigenvalues -- -19.35902 -19.33051 -19.32484 -19.30018 -10.38552 Beta occ. eigenvalues -- -10.37558 -10.31436 -10.30813 -10.28865 -1.25572 Beta occ. eigenvalues -- -1.21978 -1.04897 -0.97475 -0.90003 -0.86484 Beta occ. eigenvalues -- -0.80181 -0.73869 -0.68930 -0.64566 -0.60882 Beta occ. eigenvalues -- -0.59461 -0.56237 -0.54959 -0.53492 -0.51664 Beta occ. eigenvalues -- -0.51308 -0.50633 -0.49487 -0.48171 -0.47297 Beta occ. eigenvalues -- -0.44450 -0.44263 -0.42964 -0.42023 -0.36710 Beta occ. eigenvalues -- -0.33973 Beta virt. eigenvalues -- -0.06419 0.02572 0.03195 0.03803 0.04389 Beta virt. eigenvalues -- 0.05308 0.05612 0.05866 0.05981 0.06360 Beta virt. eigenvalues -- 0.07555 0.08009 0.08396 0.09863 0.10084 Beta virt. eigenvalues -- 0.10679 0.11219 0.11633 0.12074 0.12292 Beta virt. eigenvalues -- 0.12799 0.13001 0.13543 0.14292 0.14706 Beta virt. eigenvalues -- 0.14998 0.15771 0.15842 0.16265 0.16800 Beta virt. eigenvalues -- 0.17411 0.18175 0.19184 0.19705 0.20168 Beta virt. eigenvalues -- 0.20441 0.21234 0.21432 0.21971 0.22345 Beta virt. eigenvalues -- 0.22909 0.23103 0.23528 0.24288 0.25147 Beta virt. eigenvalues -- 0.25507 0.26013 0.26247 0.27015 0.27349 Beta virt. eigenvalues -- 0.27930 0.28266 0.28336 0.28946 0.29556 Beta virt. eigenvalues -- 0.29762 0.30441 0.31578 0.31613 0.32279 Beta virt. eigenvalues -- 0.32945 0.33386 0.33579 0.33979 0.34898 Beta virt. eigenvalues -- 0.35557 0.36487 0.36593 0.36900 0.37332 Beta virt. eigenvalues -- 0.37669 0.38475 0.38706 0.39118 0.39414 Beta virt. eigenvalues -- 0.39939 0.40242 0.40849 0.41327 0.42056 Beta virt. eigenvalues -- 0.42103 0.42914 0.43042 0.43875 0.44015 Beta virt. eigenvalues -- 0.44780 0.45245 0.45958 0.46288 0.46571 Beta virt. eigenvalues -- 0.46883 0.47017 0.48200 0.49345 0.49696 Beta virt. eigenvalues -- 0.50021 0.50855 0.51075 0.51661 0.52281 Beta virt. eigenvalues -- 0.52795 0.53071 0.53319 0.53572 0.55563 Beta virt. eigenvalues -- 0.55966 0.56287 0.56543 0.57179 0.57514 Beta virt. eigenvalues -- 0.57859 0.58930 0.59700 0.60029 0.60695 Beta virt. eigenvalues -- 0.61313 0.62385 0.62823 0.62956 0.63176 Beta virt. eigenvalues -- 0.64993 0.65623 0.66423 0.67353 0.68500 Beta virt. eigenvalues -- 0.69796 0.71124 0.71656 0.71969 0.72326 Beta virt. eigenvalues -- 0.73185 0.73594 0.74256 0.74645 0.75232 Beta virt. eigenvalues -- 0.76446 0.77198 0.78385 0.78699 0.79060 Beta virt. eigenvalues -- 0.80435 0.81450 0.82230 0.82550 0.83386 Beta virt. eigenvalues -- 0.83675 0.84280 0.84608 0.84890 0.85536 Beta virt. eigenvalues -- 0.86677 0.87419 0.87568 0.87728 0.88883 Beta virt. eigenvalues -- 0.89101 0.89487 0.90552 0.90890 0.91066 Beta virt. eigenvalues -- 0.91683 0.92270 0.93827 0.94436 0.95181 Beta virt. eigenvalues -- 0.95242 0.96195 0.96439 0.97193 0.97650 Beta virt. eigenvalues -- 0.98657 0.99419 0.99910 1.00613 1.00961 Beta virt. eigenvalues -- 1.01969 1.02258 1.02670 1.03674 1.04846 Beta virt. eigenvalues -- 1.05510 1.05991 1.06286 1.07014 1.07451 Beta virt. eigenvalues -- 1.08472 1.09057 1.09552 1.10180 1.10385 Beta virt. eigenvalues -- 1.11493 1.11995 1.12517 1.12759 1.13897 Beta virt. eigenvalues -- 1.14498 1.15428 1.16204 1.16904 1.17907 Beta virt. eigenvalues -- 1.19743 1.20034 1.20243 1.20910 1.21689 Beta virt. eigenvalues -- 1.22824 1.23906 1.24131 1.24860 1.25556 Beta virt. eigenvalues -- 1.26474 1.27076 1.28577 1.29381 1.29521 Beta virt. eigenvalues -- 1.30642 1.31343 1.31925 1.32777 1.33768 Beta virt. eigenvalues -- 1.34931 1.35347 1.36174 1.36957 1.37891 Beta virt. eigenvalues -- 1.38957 1.39299 1.39876 1.40713 1.41084 Beta virt. eigenvalues -- 1.42371 1.42638 1.43738 1.45198 1.46692 Beta virt. eigenvalues -- 1.46831 1.47651 1.48629 1.49694 1.49851 Beta virt. eigenvalues -- 1.50278 1.51378 1.52532 1.53021 1.53294 Beta virt. eigenvalues -- 1.54258 1.54742 1.54997 1.55916 1.57134 Beta virt. eigenvalues -- 1.57557 1.57716 1.58515 1.59716 1.60133 Beta virt. eigenvalues -- 1.60948 1.61596 1.62627 1.63673 1.64281 Beta virt. eigenvalues -- 1.65119 1.66132 1.66389 1.67000 1.68134 Beta virt. eigenvalues -- 1.69422 1.69648 1.70357 1.70623 1.71280 Beta virt. eigenvalues -- 1.72600 1.73391 1.74041 1.74668 1.75569 Beta virt. eigenvalues -- 1.76612 1.77642 1.78660 1.79157 1.79739 Beta virt. eigenvalues -- 1.80265 1.81502 1.82221 1.83264 1.84921 Beta virt. eigenvalues -- 1.85830 1.86999 1.87439 1.88266 1.88833 Beta virt. eigenvalues -- 1.90008 1.90731 1.92720 1.93564 1.94507 Beta virt. eigenvalues -- 1.95637 1.96425 1.97138 1.98168 1.98564 Beta virt. eigenvalues -- 2.00245 2.01814 2.03312 2.04461 2.05392 Beta virt. eigenvalues -- 2.06177 2.07570 2.07824 2.09337 2.10301 Beta virt. eigenvalues -- 2.10460 2.12068 2.12403 2.12811 2.13884 Beta virt. eigenvalues -- 2.16763 2.16950 2.18097 2.18463 2.18810 Beta virt. eigenvalues -- 2.19965 2.21233 2.21770 2.23662 2.24857 Beta virt. eigenvalues -- 2.25249 2.27003 2.28005 2.29710 2.30660 Beta virt. eigenvalues -- 2.32931 2.33845 2.35722 2.36427 2.37139 Beta virt. eigenvalues -- 2.38374 2.38889 2.40823 2.41505 2.44088 Beta virt. eigenvalues -- 2.44947 2.46069 2.48387 2.49686 2.51023 Beta virt. eigenvalues -- 2.51810 2.53238 2.56300 2.56929 2.58776 Beta virt. eigenvalues -- 2.59949 2.61045 2.62098 2.64390 2.65802 Beta virt. eigenvalues -- 2.67557 2.70168 2.72009 2.73557 2.75351 Beta virt. eigenvalues -- 2.77247 2.79573 2.81050 2.82854 2.83310 Beta virt. eigenvalues -- 2.86634 2.88122 2.89075 2.91065 2.94244 Beta virt. eigenvalues -- 2.95385 2.96399 2.98830 3.00404 3.01625 Beta virt. eigenvalues -- 3.02191 3.06502 3.07226 3.09489 3.11167 Beta virt. eigenvalues -- 3.14163 3.15262 3.16416 3.18233 3.19263 Beta virt. eigenvalues -- 3.21668 3.25082 3.25533 3.27054 3.27752 Beta virt. eigenvalues -- 3.28714 3.30495 3.31799 3.32784 3.34290 Beta virt. eigenvalues -- 3.35743 3.36506 3.37396 3.40317 3.40732 Beta virt. eigenvalues -- 3.41417 3.43423 3.44421 3.45615 3.45954 Beta virt. eigenvalues -- 3.48340 3.49347 3.50221 3.51480 3.52337 Beta virt. eigenvalues -- 3.53658 3.54620 3.56170 3.58347 3.59412 Beta virt. eigenvalues -- 3.61400 3.62123 3.63137 3.64731 3.65385 Beta virt. eigenvalues -- 3.66879 3.67340 3.69297 3.70534 3.71289 Beta virt. eigenvalues -- 3.72088 3.73596 3.75136 3.75642 3.77834 Beta virt. eigenvalues -- 3.79288 3.81496 3.82257 3.83755 3.84038 Beta virt. eigenvalues -- 3.85660 3.87434 3.88513 3.90953 3.91688 Beta virt. eigenvalues -- 3.94139 3.95627 3.95792 3.96264 3.97442 Beta virt. eigenvalues -- 3.99508 4.02187 4.03185 4.03617 4.05032 Beta virt. eigenvalues -- 4.06217 4.06554 4.07353 4.08187 4.10379 Beta virt. eigenvalues -- 4.12260 4.12495 4.13469 4.15227 4.18212 Beta virt. eigenvalues -- 4.18444 4.20359 4.22151 4.24259 4.25143 Beta virt. eigenvalues -- 4.26340 4.27391 4.28769 4.31177 4.31507 Beta virt. eigenvalues -- 4.31973 4.34958 4.37104 4.38621 4.38853 Beta virt. eigenvalues -- 4.41012 4.42203 4.43942 4.44646 4.47306 Beta virt. eigenvalues -- 4.48498 4.50154 4.51745 4.53980 4.56326 Beta virt. eigenvalues -- 4.56859 4.58512 4.60074 4.61248 4.61963 Beta virt. eigenvalues -- 4.62898 4.64884 4.65024 4.67039 4.68166 Beta virt. eigenvalues -- 4.70468 4.71999 4.75194 4.76037 4.77114 Beta virt. eigenvalues -- 4.79923 4.80351 4.80992 4.82698 4.83959 Beta virt. eigenvalues -- 4.87133 4.88366 4.91182 4.91771 4.93026 Beta virt. eigenvalues -- 4.94507 4.97283 4.99449 5.00024 5.01610 Beta virt. eigenvalues -- 5.02785 5.05117 5.05837 5.07509 5.07758 Beta virt. eigenvalues -- 5.08217 5.11735 5.13883 5.15228 5.15683 Beta virt. eigenvalues -- 5.17403 5.18210 5.20085 5.21342 5.23582 Beta virt. eigenvalues -- 5.24640 5.25967 5.30930 5.31726 5.32883 Beta virt. eigenvalues -- 5.34606 5.37614 5.39025 5.40682 5.41406 Beta virt. eigenvalues -- 5.43122 5.44028 5.48024 5.50894 5.51272 Beta virt. eigenvalues -- 5.54670 5.59260 5.60557 5.62918 5.67496 Beta virt. eigenvalues -- 5.71188 5.73907 5.77741 5.81792 5.83712 Beta virt. eigenvalues -- 5.86365 5.90176 5.91913 5.94119 5.94515 Beta virt. eigenvalues -- 5.97218 6.00175 6.02823 6.04182 6.08638 Beta virt. eigenvalues -- 6.12055 6.18581 6.22380 6.26373 6.30642 Beta virt. eigenvalues -- 6.31855 6.36182 6.44244 6.47909 6.49409 Beta virt. eigenvalues -- 6.50982 6.53278 6.54947 6.56341 6.58249 Beta virt. eigenvalues -- 6.60149 6.64138 6.65065 6.65563 6.67304 Beta virt. eigenvalues -- 6.69413 6.71818 6.72907 6.76263 6.77246 Beta virt. eigenvalues -- 6.84563 6.86805 6.88327 6.91245 6.92137 Beta virt. eigenvalues -- 6.95407 6.96740 6.98430 7.01232 7.03680 Beta virt. eigenvalues -- 7.06024 7.07694 7.09106 7.12094 7.15866 Beta virt. eigenvalues -- 7.25101 7.28686 7.30979 7.38540 7.39778 Beta virt. eigenvalues -- 7.43965 7.46396 7.53116 7.56709 7.59498 Beta virt. eigenvalues -- 7.67583 7.86273 7.93858 7.97622 8.15147 Beta virt. eigenvalues -- 8.35440 8.45582 14.17486 14.93814 15.31352 Beta virt. eigenvalues -- 15.71395 16.86081 17.20465 17.86082 18.77549 Beta virt. eigenvalues -- 19.08603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.558161 0.359347 0.374244 0.524327 -0.732248 -0.188534 2 H 0.359347 0.471155 -0.031107 -0.049425 0.027539 0.017918 3 H 0.374244 -0.031107 0.430832 -0.030526 -0.052639 0.005923 4 H 0.524327 -0.049425 -0.030526 0.544245 -0.143920 -0.058873 5 C -0.732248 0.027539 -0.052639 -0.143920 7.320939 0.274329 6 H -0.188534 0.017918 0.005923 -0.058873 0.274329 0.615991 7 C 0.080513 -0.025251 -0.011338 0.001085 -0.353321 -0.139316 8 C 0.007609 0.005250 0.012801 0.011310 0.061498 -0.065415 9 H 0.001343 -0.007567 -0.004546 0.006767 0.021055 -0.009989 10 H -0.006630 -0.007269 0.006860 -0.000692 -0.084549 -0.021287 11 C -0.002109 0.002077 -0.002482 -0.000112 0.015339 0.001533 12 H -0.000851 0.000304 -0.000495 0.000053 0.009211 0.001662 13 H 0.003714 0.000350 0.000316 0.000067 -0.004350 -0.002140 14 H -0.001068 0.000215 -0.000772 0.000011 0.001737 0.000042 15 O 0.018037 -0.002065 -0.002727 0.021668 -0.418459 0.041148 16 O -0.006204 -0.007745 0.004199 -0.005342 -0.118403 0.015813 17 H 0.020257 0.001296 0.000489 0.000446 0.049403 -0.004775 18 H -0.038648 -0.030997 0.018792 -0.005078 -0.392328 0.028241 19 O -0.015235 -0.003224 0.003706 -0.001802 0.083060 0.023154 20 O 0.010199 -0.001229 0.005424 0.000143 -0.128322 0.088120 7 8 9 10 11 12 1 C 0.080513 0.007609 0.001343 -0.006630 -0.002109 -0.000851 2 H -0.025251 0.005250 -0.007567 -0.007269 0.002077 0.000304 3 H -0.011338 0.012801 -0.004546 0.006860 -0.002482 -0.000495 4 H 0.001085 0.011310 0.006767 -0.000692 -0.000112 0.000053 5 C -0.353321 0.061498 0.021055 -0.084549 0.015339 0.009211 6 H -0.139316 -0.065415 -0.009989 -0.021287 0.001533 0.001662 7 C 6.452086 -0.227796 0.036355 -0.102696 0.052788 -0.019185 8 C -0.227796 6.071458 0.402187 0.376654 -0.054823 0.004599 9 H 0.036355 0.402187 0.508689 -0.144480 -0.005806 0.007896 10 H -0.102696 0.376654 -0.144480 0.679820 -0.082926 -0.015948 11 C 0.052788 -0.054823 -0.005806 -0.082926 6.075595 0.370207 12 H -0.019185 0.004599 0.007896 -0.015948 0.370207 0.353349 13 H -0.016995 -0.032711 -0.002758 0.002252 0.433599 -0.009462 14 H 0.006396 0.008330 0.004616 -0.010711 0.408935 0.016512 15 O 0.115585 -0.019753 0.001211 0.000543 -0.000803 -0.000269 16 O 0.056434 0.002322 0.000033 0.001055 -0.000018 0.000255 17 H -0.020391 -0.002358 0.001347 -0.004427 0.001833 0.000361 18 H -0.140235 -0.149331 -0.070815 0.099042 -0.094637 -0.021848 19 O -0.317983 0.036167 -0.014793 0.019596 -0.015268 -0.005279 20 O -0.158824 -0.001400 -0.007470 0.052620 -0.003220 0.006119 13 14 15 16 17 18 1 C 0.003714 -0.001068 0.018037 -0.006204 0.020257 -0.038648 2 H 0.000350 0.000215 -0.002065 -0.007745 0.001296 -0.030997 3 H 0.000316 -0.000772 -0.002727 0.004199 0.000489 0.018792 4 H 0.000067 0.000011 0.021668 -0.005342 0.000446 -0.005078 5 C -0.004350 0.001737 -0.418459 -0.118403 0.049403 -0.392328 6 H -0.002140 0.000042 0.041148 0.015813 -0.004775 0.028241 7 C -0.016995 0.006396 0.115585 0.056434 -0.020391 -0.140235 8 C -0.032711 0.008330 -0.019753 0.002322 -0.002358 -0.149331 9 H -0.002758 0.004616 0.001211 0.000033 0.001347 -0.070815 10 H 0.002252 -0.010711 0.000543 0.001055 -0.004427 0.099042 11 C 0.433599 0.408935 -0.000803 -0.000018 0.001833 -0.094637 12 H -0.009462 0.016512 -0.000269 0.000255 0.000361 -0.021848 13 H 0.385559 -0.008538 -0.000094 0.000090 0.000420 -0.004577 14 H -0.008538 0.367442 -0.000404 0.000903 0.000140 -0.040910 15 O -0.000094 -0.000404 8.854381 -0.249197 0.035784 0.054738 16 O 0.000090 0.000903 -0.249197 8.725750 0.090362 -0.009035 17 H 0.000420 0.000140 0.035784 0.090362 0.572975 -0.074349 18 H -0.004577 -0.040910 0.054738 -0.009035 -0.074349 1.362350 19 O 0.003586 -0.007343 0.026477 -0.033382 0.030808 -0.008073 20 O 0.001082 -0.001077 0.006331 0.005925 0.018551 0.018239 19 20 1 C -0.015235 0.010199 2 H -0.003224 -0.001229 3 H 0.003706 0.005424 4 H -0.001802 0.000143 5 C 0.083060 -0.128322 6 H 0.023154 0.088120 7 C -0.317983 -0.158824 8 C 0.036167 -0.001400 9 H -0.014793 -0.007470 10 H 0.019596 0.052620 11 C -0.015268 -0.003220 12 H -0.005279 0.006119 13 H 0.003586 0.001082 14 H -0.007343 -0.001077 15 O 0.026477 0.006331 16 O -0.033382 0.005925 17 H 0.030808 0.018551 18 H -0.008073 0.018239 19 O 8.899194 -0.179025 20 O -0.179025 8.797229 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.010372 0.007536 -0.005057 0.005430 -0.047852 0.011405 2 H 0.007536 0.003731 0.003322 0.000866 -0.002317 -0.001097 3 H -0.005057 0.003322 0.000131 -0.000375 0.001385 0.001896 4 H 0.005430 0.000866 -0.000375 0.003701 -0.010429 0.001316 5 C -0.047852 -0.002317 0.001385 -0.010429 0.777520 -0.028823 6 H 0.011405 -0.001097 0.001896 0.001316 -0.028823 -0.062293 7 C 0.022984 0.000034 -0.000065 0.001872 -0.066246 0.016873 8 C -0.004507 0.000353 0.000130 -0.000579 0.019666 -0.002304 9 H -0.000475 -0.000141 0.000920 -0.000024 0.003023 -0.002796 10 H -0.002165 0.000346 -0.001012 -0.000045 0.004987 -0.000583 11 C 0.000759 0.000044 -0.000064 -0.000048 -0.002499 -0.000041 12 H 0.000151 -0.000011 0.000008 -0.000005 -0.000966 0.000256 13 H -0.000023 0.000011 -0.000044 -0.000003 0.000276 0.000077 14 H 0.000169 -0.000058 -0.000033 0.000021 -0.001068 0.000223 15 O 0.011003 0.001801 0.000459 0.001769 -0.100913 0.007579 16 O 0.000701 0.000332 -0.000348 0.000234 0.001901 0.002117 17 H -0.000236 0.000012 0.000022 0.000010 0.013322 0.000410 18 H -0.006604 0.001613 -0.000516 -0.000508 0.027927 -0.001793 19 O -0.000576 0.000118 -0.000025 -0.000168 0.004451 -0.003117 20 O 0.007073 0.000149 0.000529 0.000696 -0.115177 -0.026754 7 8 9 10 11 12 1 C 0.022984 -0.004507 -0.000475 -0.002165 0.000759 0.000151 2 H 0.000034 0.000353 -0.000141 0.000346 0.000044 -0.000011 3 H -0.000065 0.000130 0.000920 -0.001012 -0.000064 0.000008 4 H 0.001872 -0.000579 -0.000024 -0.000045 -0.000048 -0.000005 5 C -0.066246 0.019666 0.003023 0.004987 -0.002499 -0.000966 6 H 0.016873 -0.002304 -0.002796 -0.000583 -0.000041 0.000256 7 C 0.011346 -0.005294 -0.015136 0.007013 0.002531 -0.001072 8 C -0.005294 0.008194 0.001631 0.000658 -0.002148 0.001496 9 H -0.015136 0.001631 0.010330 0.003099 -0.005265 -0.000378 10 H 0.007013 0.000658 0.003099 -0.006838 0.000400 0.000537 11 C 0.002531 -0.002148 -0.005265 0.000400 0.007349 -0.000579 12 H -0.001072 0.001496 -0.000378 0.000537 -0.000579 -0.000561 13 H 0.000018 -0.000440 -0.000588 -0.000375 0.001000 0.000002 14 H 0.001087 -0.001417 -0.001659 0.000468 0.000605 0.000017 15 O 0.001793 0.000057 0.000049 -0.000118 -0.000132 -0.000007 16 O 0.002958 -0.001297 -0.000296 -0.000179 0.000217 0.000081 17 H -0.002834 0.000306 0.000030 -0.000014 0.000070 -0.000020 18 H 0.012197 0.001380 0.008288 -0.003691 -0.001261 0.000931 19 O 0.003090 -0.000716 -0.000150 -0.000089 0.000555 0.000227 20 O 0.019480 -0.004587 -0.000631 -0.001791 0.000841 -0.000182 13 14 15 16 17 18 1 C -0.000023 0.000169 0.011003 0.000701 -0.000236 -0.006604 2 H 0.000011 -0.000058 0.001801 0.000332 0.000012 0.001613 3 H -0.000044 -0.000033 0.000459 -0.000348 0.000022 -0.000516 4 H -0.000003 0.000021 0.001769 0.000234 0.000010 -0.000508 5 C 0.000276 -0.001068 -0.100913 0.001901 0.013322 0.027927 6 H 0.000077 0.000223 0.007579 0.002117 0.000410 -0.001793 7 C 0.000018 0.001087 0.001793 0.002958 -0.002834 0.012197 8 C -0.000440 -0.001417 0.000057 -0.001297 0.000306 0.001380 9 H -0.000588 -0.001659 0.000049 -0.000296 0.000030 0.008288 10 H -0.000375 0.000468 -0.000118 -0.000179 -0.000014 -0.003691 11 C 0.001000 0.000605 -0.000132 0.000217 0.000070 -0.001261 12 H 0.000002 0.000017 -0.000007 0.000081 -0.000020 0.000931 13 H 0.001687 -0.000213 -0.000016 -0.000012 0.000023 -0.000709 14 H -0.000213 0.001225 -0.000095 0.000134 -0.000021 -0.000113 15 O -0.000016 -0.000095 0.243701 -0.015927 -0.004063 0.000642 16 O -0.000012 0.000134 -0.015927 0.028955 0.000631 -0.003933 17 H 0.000023 -0.000021 -0.004063 0.000631 0.000161 0.000140 18 H -0.000709 -0.000113 0.000642 -0.003933 0.000140 -0.023529 19 O 0.000014 0.000489 0.000476 -0.002494 0.001329 -0.002619 20 O -0.000115 -0.000038 0.011713 0.001027 -0.004358 -0.001365 19 20 1 C -0.000576 0.007073 2 H 0.000118 0.000149 3 H -0.000025 0.000529 4 H -0.000168 0.000696 5 C 0.004451 -0.115177 6 H -0.003117 -0.026754 7 C 0.003090 0.019480 8 C -0.000716 -0.004587 9 H -0.000150 -0.000631 10 H -0.000089 -0.001791 11 C 0.000555 0.000841 12 H 0.000227 -0.000182 13 H 0.000014 -0.000115 14 H 0.000489 -0.000038 15 O 0.000476 0.011713 16 O -0.002494 0.001027 17 H 0.001329 -0.004358 18 H -0.002619 -0.001365 19 O 0.013738 -0.015369 20 O -0.015369 0.515818 Mulliken charges and spin densities: 1 2 1 C -0.966223 -0.010656 2 H 0.280429 0.016644 3 H 0.273047 0.001263 4 H 0.185647 0.003732 5 C 0.564430 0.478170 6 H 0.376455 -0.087450 7 C 0.732092 0.012630 8 C -0.446596 0.010580 9 H 0.276724 -0.000168 10 H 0.243172 0.000609 11 C -1.099702 0.002334 12 H 0.302808 -0.000075 13 H 0.250590 0.000571 14 H 0.255543 -0.000276 15 O -0.482134 0.159774 16 O -0.473813 0.014801 17 H 0.281828 0.004919 18 H 0.499461 0.006476 19 O -0.524341 -0.000836 20 O -0.529416 0.386957 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.227100 0.010983 5 C 0.564430 0.478170 7 C 1.231553 0.019106 8 C 0.073299 0.011021 11 C -0.290761 0.002553 15 O -0.482134 0.159774 16 O -0.191985 0.019720 19 O -0.524341 -0.000836 20 O -0.152961 0.299508 APT charges: 1 1 C -2.411822 2 H 0.666079 3 H 0.554236 4 H 0.650048 5 C 0.698598 6 H 0.529628 7 C -0.093869 8 C -0.772033 9 H 0.600446 10 H 0.544399 11 C -2.463273 12 H 0.466244 13 H 0.977167 14 H 0.589875 15 O -0.123122 16 O -0.722981 17 H 0.447141 18 H 0.692820 19 O -0.237206 20 O -0.592376 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.541459 5 C 0.698598 7 C 0.598950 8 C 0.372812 11 C -0.429986 15 O -0.123122 16 O -0.275839 19 O -0.237206 20 O -0.062748 Electronic spatial extent (au): = 1316.0840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8816 Y= 3.3336 Z= -0.7971 Tot= 3.9101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7871 YY= -53.9359 ZZ= -57.3134 XY= 0.9567 XZ= 3.6929 YZ= 2.7850 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1083 YY= 2.7429 ZZ= -0.6346 XY= 0.9567 XZ= 3.6929 YZ= 2.7850 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0291 YYY= -3.8276 ZZZ= -3.4454 XYY= 8.0455 XXY= 3.0677 XXZ= 7.8689 XZZ= 2.3828 YZZ= 2.6890 YYZ= -1.9109 XYZ= -0.8435 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -982.6270 YYYY= -458.2924 ZZZZ= -239.6140 XXXY= 6.2563 XXXZ= 0.9295 YYYX= -3.1885 YYYZ= 1.9034 ZZZX= -3.3969 ZZZY= 4.3308 XXYY= -236.0753 XXZZ= -203.9526 YYZZ= -121.9163 XXYZ= -2.0283 YYXZ= -1.9395 ZZXY= 1.8563 N-N= 5.128337356706D+02 E-N=-2.191833597951D+03 KE= 4.946203775950D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 93.656 4.017 101.561 -6.964 -2.587 96.950 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00582 -6.53848 -2.33309 -2.18100 2 H(1) 0.01232 55.05142 19.64372 18.36318 3 H(1) 0.00168 7.51963 2.68319 2.50828 4 H(1) 0.00287 12.84292 4.58267 4.28394 5 C(13) 0.05318 59.78974 21.33446 19.94371 6 H(1) -0.00866 -38.71882 -13.81584 -12.91521 7 C(13) -0.01306 -14.68657 -5.24053 -4.89891 8 C(13) 0.00015 0.16667 0.05947 0.05560 9 H(1) 0.00043 1.90349 0.67921 0.63494 10 H(1) -0.00016 -0.70188 -0.25045 -0.23412 11 C(13) 0.00177 1.98650 0.70883 0.66262 12 H(1) -0.00004 -0.16345 -0.05832 -0.05452 13 H(1) 0.00025 1.12578 0.40171 0.37552 14 H(1) 0.00007 0.29538 0.10540 0.09853 15 O(17) 0.02521 -15.27976 -5.45220 -5.09678 16 O(17) 0.01360 -8.24597 -2.94237 -2.75056 17 H(1) -0.00011 -0.47180 -0.16835 -0.15738 18 H(1) 0.00203 9.06767 3.23557 3.02465 19 O(17) 0.05080 -30.79441 -10.98821 -10.27191 20 O(17) 0.04361 -26.43697 -9.43337 -8.81843 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.010816 0.016631 -0.005815 2 Atom -0.005202 0.007540 -0.002337 3 Atom -0.004617 0.008684 -0.004067 4 Atom -0.002665 0.007616 -0.004951 5 Atom -0.264414 -0.152682 0.417097 6 Atom -0.051924 0.040807 0.011117 7 Atom 0.013255 0.025355 -0.038610 8 Atom 0.011162 -0.005865 -0.005297 9 Atom 0.003346 -0.000061 -0.003285 10 Atom 0.005741 -0.001628 -0.004113 11 Atom 0.006273 -0.002848 -0.003425 12 Atom 0.003608 -0.001905 -0.001703 13 Atom 0.002234 -0.000941 -0.001293 14 Atom 0.001644 -0.001791 0.000147 15 Atom -0.386757 -0.387446 0.774203 16 Atom 0.053586 -0.051486 -0.002100 17 Atom -0.003675 0.005814 -0.002138 18 Atom -0.001906 -0.006383 0.008289 19 Atom 0.173282 -0.055260 -0.118021 20 Atom 0.454073 0.299136 -0.753209 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001104 -0.000741 -0.007713 2 Atom -0.000717 0.000367 -0.003801 3 Atom -0.005220 -0.001914 0.005049 4 Atom 0.007104 0.000960 0.003811 5 Atom -0.060620 0.138681 -0.305897 6 Atom 0.070325 -0.047694 -0.100190 7 Atom 0.066812 0.010373 0.007418 8 Atom -0.003062 -0.001751 -0.001525 9 Atom -0.004338 0.002221 -0.001807 10 Atom -0.004501 -0.001416 -0.000573 11 Atom 0.002722 0.001860 -0.000350 12 Atom 0.000894 0.001820 -0.000306 13 Atom -0.000738 0.000670 -0.000166 14 Atom 0.000241 0.002306 0.000141 15 Atom -0.041703 0.295979 -0.185758 16 Atom -0.066344 0.094406 -0.089619 17 Atom 0.000295 -0.008003 0.001873 18 Atom 0.004933 0.003935 0.002948 19 Atom 0.001252 -0.018341 -0.016914 20 Atom 1.244264 -0.344316 -0.332706 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0109 -1.466 -0.523 -0.489 0.9894 0.0009 0.1449 1 C(13) Bbb -0.0082 -1.095 -0.391 -0.365 -0.1385 0.2999 0.9439 Bcc 0.0191 2.560 0.914 0.854 0.0426 0.9540 -0.2968 Baa -0.0053 -2.804 -1.001 -0.935 0.9959 0.0304 -0.0855 2 H(1) Bbb -0.0036 -1.933 -0.690 -0.645 0.0710 0.3256 0.9428 Bcc 0.0089 4.737 1.690 1.580 -0.0565 0.9450 -0.3221 Baa -0.0065 -3.446 -1.230 -1.150 0.9412 0.2478 0.2298 3 H(1) Bbb -0.0058 -3.101 -1.107 -1.034 -0.1283 -0.3671 0.9213 Bcc 0.0123 6.547 2.336 2.184 -0.3127 0.8966 0.3137 Baa -0.0069 -3.705 -1.322 -1.236 0.6534 -0.4734 0.5907 4 H(1) Bbb -0.0052 -2.755 -0.983 -0.919 -0.6200 0.1131 0.7764 Bcc 0.0121 6.460 2.305 2.155 0.4344 0.8735 0.2196 Baa -0.2916 -39.135 -13.964 -13.054 0.9834 0.1085 -0.1456 5 C(13) Bbb -0.2858 -38.351 -13.685 -12.793 -0.0407 0.9132 0.4055 Bcc 0.5774 77.486 27.649 25.846 0.1769 -0.3928 0.9024 Baa -0.0908 -48.458 -17.291 -16.164 0.8028 -0.5677 -0.1824 6 H(1) Bbb -0.0700 -37.336 -13.323 -12.454 0.4681 0.4105 0.7825 Bcc 0.1608 85.795 30.614 28.618 0.3694 0.7136 -0.5953 Baa -0.0486 -6.519 -2.326 -2.174 0.7246 -0.6259 -0.2883 7 C(13) Bbb -0.0390 -5.239 -1.869 -1.748 0.1499 -0.2652 0.9525 Bcc 0.0876 11.758 4.196 3.922 0.6726 0.7334 0.0984 Baa -0.0078 -1.043 -0.372 -0.348 0.1813 0.7749 0.6055 8 C(13) Bbb -0.0040 -0.543 -0.194 -0.181 -0.0319 -0.6107 0.7912 Bcc 0.0118 1.586 0.566 0.529 0.9829 -0.1628 -0.0860 Baa -0.0041 -2.198 -0.784 -0.733 -0.0965 0.3169 0.9435 9 H(1) Bbb -0.0030 -1.584 -0.565 -0.528 0.6014 0.7739 -0.1984 Bcc 0.0071 3.782 1.349 1.261 0.7931 -0.5483 0.2653 Baa -0.0051 -2.734 -0.975 -0.912 0.3273 0.5478 0.7699 10 H(1) Bbb -0.0028 -1.515 -0.541 -0.505 0.2755 0.7241 -0.6323 Bcc 0.0080 4.249 1.516 1.417 0.9039 -0.4190 -0.0861 Baa -0.0045 -0.600 -0.214 -0.200 -0.2850 0.6334 0.7195 11 C(13) Bbb -0.0028 -0.379 -0.135 -0.126 -0.0807 0.7321 -0.6764 Bcc 0.0073 0.979 0.349 0.327 0.9551 0.2509 0.1575 Baa -0.0027 -1.442 -0.514 -0.481 -0.2978 0.6146 0.7305 12 H(1) Bbb -0.0016 -0.835 -0.298 -0.279 0.0839 0.7791 -0.6212 Bcc 0.0043 2.277 0.812 0.759 0.9509 0.1237 0.2836 Baa -0.0014 -0.757 -0.270 -0.253 -0.1618 0.0916 0.9826 13 H(1) Bbb -0.0011 -0.588 -0.210 -0.196 0.2258 0.9727 -0.0535 Bcc 0.0025 1.345 0.480 0.449 0.9606 -0.2132 0.1781 Baa -0.0018 -0.965 -0.344 -0.322 -0.1004 0.9938 0.0466 14 H(1) Bbb -0.0015 -0.814 -0.291 -0.272 -0.5806 -0.0966 0.8084 Bcc 0.0033 1.779 0.635 0.594 0.8080 0.0541 0.5867 Baa -0.4580 33.144 11.827 11.056 0.9679 -0.0662 -0.2425 15 O(17) Bbb -0.4160 30.100 10.741 10.040 0.0999 0.9866 0.1291 Bcc 0.8740 -63.244 -22.567 -21.096 0.2307 -0.1492 0.9615 Baa -0.1199 8.679 3.097 2.895 -0.0433 0.7782 0.6265 16 O(17) Bbb -0.0554 4.011 1.431 1.338 0.7248 0.4561 -0.5164 Bcc 0.1754 -12.690 -4.528 -4.233 0.6876 -0.4317 0.5838 Baa -0.0111 -5.910 -2.109 -1.971 0.7330 -0.0876 0.6746 17 H(1) Bbb 0.0043 2.288 0.816 0.763 0.5886 0.5788 -0.5644 Bcc 0.0068 3.622 1.292 1.208 -0.3411 0.8107 0.4758 Baa -0.0096 -5.106 -1.822 -1.703 -0.5330 0.8458 -0.0222 18 H(1) Bbb -0.0012 -0.665 -0.237 -0.222 0.7580 0.4657 -0.4568 Bcc 0.0108 5.771 2.059 1.925 0.3760 0.2603 0.8893 Baa -0.1233 8.923 3.184 2.977 0.0589 0.2397 0.9690 19 O(17) Bbb -0.0511 3.700 1.320 1.234 -0.0249 0.9708 -0.2387 Bcc 0.1745 -12.623 -4.504 -4.211 0.9980 0.0101 -0.0632 Baa -0.8717 63.079 22.508 21.041 -0.6296 0.7380 0.2426 20 O(17) Bbb -0.8444 61.097 21.801 20.380 0.3036 -0.0536 0.9513 Bcc 1.7161 -124.176 -44.309 -41.421 0.7151 0.6726 -0.1903 --------------------------------------------------------------------------------- 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 -0.000452887 -0.000799052 0.000733086 2 1 0.000041851 -0.003157638 0.003051201 3 1 0.002270999 -0.001500093 -0.002455415 4 1 -0.003414907 -0.001544163 -0.001592408 5 6 0.005884717 0.000176153 -0.010398044 6 1 -0.007193384 -0.009147318 0.003614856 7 6 0.000104412 -0.006990777 0.006034769 8 6 0.000492944 -0.000548963 -0.000571949 9 1 0.000188520 -0.003542620 0.001558524 10 1 0.000769010 -0.000757088 -0.003333947 11 6 0.000760447 0.000556824 0.000123953 12 1 0.000741836 0.003486841 -0.001470719 13 1 0.003722616 -0.002021635 -0.000770994 14 1 0.000401979 0.000668626 0.004031176 15 8 -0.007608550 -0.011601336 0.002860771 16 8 -0.010325859 0.011007599 0.008554891 17 1 0.007413794 0.005586265 -0.004544654 18 1 0.000335357 0.001271454 0.003263508 19 8 0.002796279 0.011511034 0.010443936 20 8 0.003070828 0.007345886 -0.019132540 ------------------------------------------------------------------- Cartesian Forces: Max 0.019132540 RMS 0.005486769 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017228037 RMS 0.003810093 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 --- -0.07341 0.00151 0.00207 0.00308 0.00336 Eigenvalues --- 0.00604 0.01438 0.02420 0.02976 0.03332 Eigenvalues --- 0.03554 0.03826 0.04320 0.04374 0.04493 Eigenvalues --- 0.04564 0.05387 0.06061 0.06554 0.06722 Eigenvalues --- 0.07164 0.09341 0.10777 0.11921 0.12123 Eigenvalues --- 0.12267 0.13302 0.13902 0.14659 0.15303 Eigenvalues --- 0.15996 0.17548 0.19649 0.20152 0.21953 Eigenvalues --- 0.23004 0.23686 0.26249 0.28543 0.28950 Eigenvalues --- 0.30225 0.31885 0.32389 0.32534 0.32610 Eigenvalues --- 0.32822 0.33102 0.33318 0.33582 0.33785 Eigenvalues --- 0.34060 0.35475 0.40799 0.57897 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.74582 -0.58795 -0.12137 0.10946 -0.10519 A13 R6 A35 D5 D20 1 -0.08874 0.06830 -0.06131 0.05806 0.05421 RFO step: Lambda0=8.650652414D-04 Lambda=-4.62682251D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02785407 RMS(Int)= 0.00017865 Iteration 2 RMS(Cart)= 0.00017024 RMS(Int)= 0.00005800 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07594 -0.00423 0.00000 -0.01244 -0.01244 2.06350 R2 2.06571 -0.00362 0.00000 -0.01132 -0.01132 2.05438 R3 2.06764 -0.00403 0.00000 -0.01175 -0.01175 2.05590 R4 2.85286 -0.00701 0.00000 -0.01740 -0.01740 2.83547 R5 2.53591 -0.00127 0.00000 -0.08411 -0.08408 2.45183 R6 2.93798 -0.00846 0.00000 -0.00812 -0.00796 2.93003 R7 2.60270 -0.01341 0.00000 -0.02553 -0.02553 2.57718 R8 2.42119 -0.01219 0.00000 0.05518 0.05509 2.47628 R9 2.88584 -0.00714 0.00000 -0.01818 -0.01818 2.86766 R10 2.07554 -0.00341 0.00000 -0.00950 -0.00950 2.06604 R11 2.74013 -0.01016 0.00000 -0.04075 -0.04077 2.69937 R12 2.07485 -0.00386 0.00000 -0.01198 -0.01198 2.06286 R13 2.07090 -0.00345 0.00000 -0.00990 -0.00990 2.06100 R14 2.89834 -0.00649 0.00000 -0.02087 -0.02087 2.87748 R15 2.06808 -0.00382 0.00000 -0.01067 -0.01067 2.05741 R16 2.07042 -0.00430 0.00000 -0.01254 -0.01254 2.05788 R17 2.07378 -0.00407 0.00000 -0.01177 -0.01177 2.06201 R18 2.74103 -0.01723 0.00000 -0.06395 -0.06395 2.67708 R19 1.87149 -0.01024 0.00000 -0.02799 -0.02799 1.84350 R20 2.72117 -0.01447 0.00000 -0.07748 -0.07759 2.64358 A1 1.89370 0.00074 0.00000 0.00177 0.00176 1.89547 A2 1.88661 0.00101 0.00000 0.00505 0.00505 1.89165 A3 1.94557 -0.00145 0.00000 -0.00819 -0.00820 1.93738 A4 1.89427 0.00064 0.00000 0.00365 0.00365 1.89793 A5 1.92381 -0.00043 0.00000 -0.00028 -0.00028 1.92353 A6 1.91869 -0.00042 0.00000 -0.00159 -0.00159 1.91709 A7 1.98102 0.00090 0.00000 -0.00772 -0.00784 1.97318 A8 2.11979 -0.00012 0.00000 -0.01736 -0.01748 2.10231 A9 1.87455 0.00057 0.00000 0.00495 0.00502 1.87957 A10 1.53336 -0.00171 0.00000 0.00374 0.00378 1.53714 A11 1.91885 -0.00016 0.00000 0.01384 0.01377 1.93262 A12 2.01092 0.00020 0.00000 0.00471 0.00465 2.01558 A13 2.34554 -0.00222 0.00000 -0.01891 -0.01881 2.32673 A14 2.00516 -0.00174 0.00000 -0.01456 -0.01460 1.99055 A15 1.93802 -0.00004 0.00000 -0.00051 -0.00063 1.93739 A16 1.78105 0.00088 0.00000 0.00067 0.00083 1.78188 A17 1.93697 0.00095 0.00000 -0.00005 -0.00010 1.93686 A18 1.96483 -0.00002 0.00000 0.00471 0.00459 1.96942 A19 1.82434 0.00010 0.00000 0.01245 0.01242 1.83676 A20 1.89003 0.00021 0.00000 0.00009 0.00010 1.89013 A21 1.90634 -0.00003 0.00000 -0.00335 -0.00334 1.90300 A22 1.95685 -0.00128 0.00000 -0.00470 -0.00470 1.95215 A23 1.87282 -0.00010 0.00000 0.00043 0.00041 1.87323 A24 1.91690 0.00055 0.00000 0.00376 0.00376 1.92066 A25 1.91877 0.00068 0.00000 0.00390 0.00388 1.92265 A26 1.93576 -0.00056 0.00000 -0.00245 -0.00245 1.93330 A27 1.92709 -0.00014 0.00000 0.00304 0.00304 1.93014 A28 1.94384 -0.00059 0.00000 -0.00357 -0.00357 1.94027 A29 1.88782 0.00042 0.00000 0.00085 0.00085 1.88867 A30 1.88603 0.00047 0.00000 -0.00003 -0.00004 1.88599 A31 1.88130 0.00046 0.00000 0.00234 0.00234 1.88365 A32 2.00810 -0.00697 0.00000 -0.00630 -0.00630 2.00180 A33 1.82456 -0.00252 0.00000 0.01147 0.01147 1.83604 A34 1.82508 0.00048 0.00000 0.00441 0.00428 1.82937 A35 1.60545 0.00306 0.00000 0.00500 0.00480 1.61025 D1 -2.89465 0.00095 0.00000 0.01474 0.01463 -2.88002 D2 -1.10390 -0.00071 0.00000 0.00394 0.00402 -1.09988 D3 1.26374 0.00017 0.00000 -0.00131 -0.00129 1.26245 D4 -0.79060 0.00064 0.00000 0.01139 0.01129 -0.77931 D5 1.00016 -0.00102 0.00000 0.00058 0.00067 1.00082 D6 -2.91539 -0.00014 0.00000 -0.00466 -0.00464 -2.92003 D7 1.29683 0.00089 0.00000 0.01473 0.01462 1.31145 D8 3.08758 -0.00076 0.00000 0.00392 0.00400 3.09159 D9 -0.82797 0.00011 0.00000 -0.00132 -0.00130 -0.82927 D10 2.37428 -0.00076 0.00000 -0.02432 -0.02430 2.34998 D11 0.21734 0.00000 0.00000 -0.00491 -0.00482 0.21252 D12 -1.80901 0.00046 0.00000 -0.01328 -0.01330 -1.82231 D13 -0.45564 0.00042 0.00000 0.00837 0.00838 -0.44726 D14 1.76034 0.00026 0.00000 -0.00423 -0.00423 1.75611 D15 -2.58711 0.00079 0.00000 0.01004 0.01006 -2.57705 D16 1.57625 0.00034 0.00000 -0.00296 -0.00296 1.57329 D17 -2.49095 0.00017 0.00000 -0.01557 -0.01556 -2.50652 D18 -0.55521 0.00070 0.00000 -0.00130 -0.00127 -0.55649 D19 -2.76827 -0.00065 0.00000 0.01496 0.01499 -2.75329 D20 -0.55230 -0.00081 0.00000 0.00236 0.00238 -0.54991 D21 1.38345 -0.00028 0.00000 0.01663 0.01667 1.40012 D22 -3.12842 0.00091 0.00000 0.00437 0.00442 -3.12401 D23 0.99159 -0.00047 0.00000 0.00206 0.00212 0.99371 D24 -0.70641 0.00155 0.00000 -0.01159 -0.01169 -0.71810 D25 0.23809 -0.00033 0.00000 0.00734 0.00733 0.24543 D26 1.07825 -0.00021 0.00000 -0.00231 -0.00235 1.07589 D27 -0.95602 -0.00020 0.00000 -0.00105 -0.00109 -0.95710 D28 -3.08726 -0.00019 0.00000 -0.00052 -0.00056 -3.08783 D29 -1.13827 0.00046 0.00000 0.01052 0.01051 -1.12776 D30 3.11065 0.00047 0.00000 0.01178 0.01178 3.12243 D31 0.97941 0.00048 0.00000 0.01231 0.01230 0.99171 D32 3.10693 -0.00028 0.00000 -0.00812 -0.00807 3.09886 D33 1.07267 -0.00027 0.00000 -0.00686 -0.00681 1.06587 D34 -1.05857 -0.00026 0.00000 -0.00633 -0.00628 -1.06486 D35 0.79366 -0.00014 0.00000 0.00835 0.00843 0.80209 D36 -1.36520 0.00140 0.00000 0.02299 0.02309 -1.34211 D37 2.81398 0.00019 0.00000 0.01256 0.01262 2.82660 D38 1.05599 -0.00016 0.00000 -0.00327 -0.00327 1.05272 D39 -3.13479 -0.00009 0.00000 -0.00181 -0.00181 -3.13660 D40 -1.04529 0.00001 0.00000 0.00082 0.00082 -1.04447 D41 -3.12504 -0.00036 0.00000 -0.00368 -0.00368 -3.12872 D42 -1.03263 -0.00029 0.00000 -0.00221 -0.00222 -1.03485 D43 1.05687 -0.00019 0.00000 0.00042 0.00041 1.05728 D44 -1.06816 0.00026 0.00000 0.00144 0.00145 -1.06671 D45 1.02425 0.00033 0.00000 0.00290 0.00291 1.02717 D46 3.11375 0.00044 0.00000 0.00554 0.00554 3.11929 D47 -0.15144 0.00082 0.00000 0.00687 0.00687 -0.14456 D48 -0.59984 -0.00009 0.00000 -0.00900 -0.00891 -0.60875 Item Value Threshold Converged? Maximum Force 0.017228 0.000450 NO RMS Force 0.003810 0.000300 NO Maximum Displacement 0.076590 0.001800 NO RMS Displacement 0.027914 0.001200 NO Predicted change in Energy=-1.921723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891182 2.076910 0.391747 2 1 0 0.758364 2.631150 -0.539674 3 1 0 0.105720 2.369145 1.084211 4 1 0 1.853574 2.350053 0.819292 5 6 0 0.843550 0.597067 0.148459 6 1 0 0.686310 -0.091938 1.236546 7 6 0 -0.446153 -0.068525 -0.397176 8 6 0 -1.718521 0.694133 -0.077423 9 1 0 -1.655378 1.677923 -0.546252 10 1 0 -1.777849 0.851058 1.000230 11 6 0 -2.958278 -0.040107 -0.569859 12 1 0 -3.039861 -1.018554 -0.099403 13 1 0 -3.857815 0.526760 -0.334542 14 1 0 -2.926470 -0.186083 -1.650750 15 8 0 1.998963 0.243643 -0.484012 16 8 0 2.099875 -1.131957 -0.807192 17 1 0 1.338290 -1.554444 -0.367680 18 1 0 -0.364178 -0.260494 -1.470364 19 8 0 -0.402002 -1.356452 0.219060 20 8 0 -0.084472 -1.101901 1.557475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091957 0.000000 3 H 1.087134 1.769631 0.000000 4 H 1.087934 1.767849 1.767920 0.000000 5 C 1.500464 2.149018 2.135483 2.131461 0.000000 6 H 2.336570 3.251978 2.533224 2.738600 1.297453 7 C 2.648350 2.959631 2.905393 3.552191 1.550505 8 C 2.990442 3.178155 2.735491 4.038073 2.573840 9 H 2.742992 2.595156 2.497531 3.824815 2.809896 10 H 2.999449 3.460117 2.420635 3.932806 2.767988 11 C 4.497198 4.577111 4.234209 5.549461 3.921207 12 H 5.027547 5.285896 4.772015 6.011425 4.213377 13 H 5.048112 5.077366 4.595308 6.105383 4.726634 14 H 4.885428 4.769622 4.816989 5.948270 4.250121 15 O 2.314087 2.691166 3.249839 2.481271 1.363784 16 O 3.632522 4.004022 4.451042 3.851040 2.341184 17 H 3.736759 4.229077 4.361396 4.113335 2.267194 18 H 3.241426 3.238501 3.696168 4.120183 2.194221 19 O 3.672890 4.221741 3.858282 4.380192 2.317891 20 O 3.523586 4.363952 3.508320 4.027024 2.394377 6 7 8 9 10 6 H 0.000000 7 C 1.987981 0.000000 8 C 2.850901 1.517501 0.000000 9 H 3.434281 2.129444 1.091619 0.000000 10 H 2.648994 2.138174 1.090633 1.757929 0.000000 11 C 4.068022 2.518213 1.522694 2.156324 2.157027 12 H 4.065431 2.778227 2.163266 3.063896 2.509445 13 H 4.847699 3.463773 2.161181 2.494139 2.492598 14 H 4.625746 2.781590 2.170088 2.511993 3.069640 15 O 2.189976 2.466491 3.766688 3.926224 4.103198 16 O 2.693821 2.789491 4.295034 4.697387 4.715492 17 H 2.266615 2.322297 3.805843 4.409323 4.167486 18 H 2.908488 1.093300 2.164681 2.505722 3.055789 19 O 1.954149 1.428443 2.454795 3.371066 2.715930 20 O 1.310391 2.240388 2.927242 3.823720 2.644257 11 12 13 14 15 11 C 0.000000 12 H 1.088735 0.000000 13 H 1.088981 1.764181 0.000000 14 H 1.091168 1.764241 1.762938 0.000000 15 O 4.966096 5.208725 5.865521 5.079944 0.000000 16 O 5.180094 5.189481 6.202323 5.183668 1.416652 17 H 4.560108 4.418977 5.597501 4.659062 1.919151 18 H 2.754784 3.100560 3.757041 2.569712 2.609881 19 O 2.981560 2.678412 3.974368 3.352446 2.969722 20 O 3.729841 3.389177 4.524421 4.382738 3.212298 16 17 18 19 20 16 O 0.000000 17 H 0.975540 0.000000 18 H 2.696443 2.405954 0.000000 19 O 2.713482 1.847182 2.014127 0.000000 20 O 3.219305 2.436241 3.154998 1.398920 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 0.888404 2.076102 0.406229 2 1 0 0.757561 2.634924 -0.522732 3 1 0 0.099596 2.362570 1.097299 4 1 0 1.848466 2.349529 0.838799 5 6 0 0.845636 0.597450 0.154928 6 1 0 0.686203 -0.097736 1.238755 7 6 0 -0.440246 -0.068661 -0.399029 8 6 0 -1.715829 0.688906 -0.079985 9 1 0 -1.653579 1.675335 -0.543357 10 1 0 -1.779578 0.839950 0.998256 11 6 0 -2.951779 -0.046001 -0.580921 12 1 0 -3.032489 -1.027145 -0.115963 13 1 0 -3.853698 0.517216 -0.345959 14 1 0 -2.915567 -0.186152 -1.662445 15 8 0 2.004331 0.250460 -0.475097 16 8 0 2.110125 -1.123132 -0.805181 17 1 0 1.348047 -1.549969 -0.370756 18 1 0 -0.353773 -0.254711 -1.472907 19 8 0 -0.394936 -1.359718 0.210534 20 8 0 -0.083060 -1.111432 1.551454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2064310 1.2190167 1.0089182 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 518.4299141696 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 = 518.4175826424 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.76D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003801 0.003073 -0.001212 Ang= -0.58 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.811252375 A.U. after 17 cycles NFock= 17 Conv=0.69D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7592, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089415 0.000142911 -0.000012216 2 1 -0.000016423 0.000049625 -0.000006480 3 1 0.000117237 0.000057501 0.000048673 4 1 0.000030831 -0.000017680 -0.000028755 5 6 -0.000259194 0.000444976 0.000179680 6 1 0.000213233 -0.000194770 0.000144672 7 6 -0.000014072 0.000753012 -0.000833759 8 6 -0.000120324 0.000083511 0.000003044 9 1 -0.000027324 -0.000050370 -0.000019369 10 1 -0.000008197 -0.000015324 -0.000018540 11 6 -0.000078369 -0.000010764 -0.000010298 12 1 -0.000018281 -0.000023595 -0.000007219 13 1 -0.000027246 -0.000002974 0.000009636 14 1 0.000012247 -0.000015974 -0.000010053 15 8 0.000439426 0.001596428 -0.000259969 16 8 0.000384178 -0.001477935 -0.000418332 17 1 -0.000153766 -0.000306146 0.000126957 18 1 -0.000038558 0.000065873 -0.000005377 19 8 -0.000012875 -0.000599279 -0.000438296 20 8 -0.000333109 -0.000479025 0.001556000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001596428 RMS 0.000418726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001814894 RMS 0.000288393 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 --- -0.07632 0.00146 0.00207 0.00308 0.00336 Eigenvalues --- 0.00586 0.01436 0.02416 0.02961 0.03334 Eigenvalues --- 0.03556 0.03827 0.04322 0.04375 0.04493 Eigenvalues --- 0.04564 0.05386 0.06059 0.06570 0.06737 Eigenvalues --- 0.07182 0.09344 0.10776 0.11924 0.12123 Eigenvalues --- 0.12267 0.13301 0.13903 0.14666 0.15308 Eigenvalues --- 0.15995 0.17626 0.19731 0.20492 0.21944 Eigenvalues --- 0.23062 0.24024 0.26310 0.28644 0.28952 Eigenvalues --- 0.30345 0.32254 0.32393 0.32555 0.32647 Eigenvalues --- 0.32996 0.33116 0.33347 0.33582 0.33799 Eigenvalues --- 0.34061 0.35483 0.40793 0.58302 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.74696 -0.58242 -0.12128 0.11066 -0.10978 A13 R6 A35 D5 D8 1 -0.08727 0.07173 -0.06757 0.06078 0.05628 RFO step: Lambda0=5.671314265D-09 Lambda=-4.27592395D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00771673 RMS(Int)= 0.00007595 Iteration 2 RMS(Cart)= 0.00007998 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06350 0.00003 0.00000 0.00002 0.00002 2.06352 R2 2.05438 -0.00004 0.00000 -0.00001 -0.00001 2.05438 R3 2.05590 0.00001 0.00000 -0.00005 -0.00005 2.05585 R4 2.83547 0.00023 0.00000 0.00063 0.00063 2.83609 R5 2.45183 0.00089 0.00000 0.00616 0.00615 2.45798 R6 2.93003 0.00029 0.00000 0.00087 0.00087 2.93090 R7 2.57718 0.00087 0.00000 0.00150 0.00150 2.57868 R8 2.47628 0.00066 0.00000 0.00124 0.00124 2.47752 R9 2.86766 0.00019 0.00000 0.00036 0.00036 2.86802 R10 2.06604 -0.00001 0.00000 -0.00016 -0.00016 2.06588 R11 2.69937 0.00086 0.00000 0.00289 0.00290 2.70226 R12 2.06286 -0.00004 0.00000 -0.00013 -0.00013 2.06273 R13 2.06100 -0.00002 0.00000 -0.00016 -0.00016 2.06084 R14 2.87748 0.00012 0.00000 0.00037 0.00037 2.87785 R15 2.05741 0.00002 0.00000 0.00000 0.00000 2.05741 R16 2.05788 0.00002 0.00000 0.00001 0.00001 2.05789 R17 2.06201 0.00001 0.00000 0.00001 0.00001 2.06202 R18 2.67708 0.00181 0.00000 0.00684 0.00684 2.68393 R19 1.84350 0.00031 0.00000 0.00070 0.00070 1.84420 R20 2.64358 0.00101 0.00000 0.00314 0.00314 2.64672 A1 1.89547 -0.00004 0.00000 -0.00022 -0.00022 1.89524 A2 1.89165 -0.00001 0.00000 0.00006 0.00006 1.89171 A3 1.93738 0.00005 0.00000 0.00054 0.00054 1.93792 A4 1.89793 -0.00005 0.00000 -0.00016 -0.00016 1.89776 A5 1.92353 0.00013 0.00000 0.00070 0.00070 1.92422 A6 1.91709 -0.00008 0.00000 -0.00092 -0.00092 1.91617 A7 1.97318 0.00000 0.00000 0.00133 0.00133 1.97452 A8 2.10231 0.00007 0.00000 -0.00064 -0.00063 2.10168 A9 1.87957 -0.00011 0.00000 -0.00062 -0.00063 1.87894 A10 1.53714 0.00004 0.00000 0.00024 0.00023 1.53738 A11 1.93262 0.00007 0.00000 0.00205 0.00206 1.93468 A12 2.01558 -0.00002 0.00000 -0.00160 -0.00161 2.01397 A13 2.32673 0.00029 0.00000 0.00017 0.00015 2.32688 A14 1.99055 0.00034 0.00000 0.00153 0.00153 1.99209 A15 1.93739 -0.00009 0.00000 -0.00073 -0.00073 1.93666 A16 1.78188 -0.00014 0.00000 -0.00027 -0.00028 1.78161 A17 1.93686 -0.00014 0.00000 -0.00010 -0.00011 1.93676 A18 1.96942 -0.00014 0.00000 -0.00073 -0.00072 1.96870 A19 1.83676 0.00014 0.00000 0.00016 0.00016 1.83692 A20 1.89013 0.00001 0.00000 -0.00007 -0.00007 1.89006 A21 1.90300 0.00000 0.00000 0.00007 0.00007 1.90307 A22 1.95215 0.00001 0.00000 -0.00015 -0.00015 1.95200 A23 1.87323 0.00002 0.00000 0.00031 0.00031 1.87355 A24 1.92066 -0.00002 0.00000 -0.00020 -0.00020 1.92046 A25 1.92265 -0.00001 0.00000 0.00005 0.00005 1.92270 A26 1.93330 0.00003 0.00000 0.00009 0.00009 1.93339 A27 1.93014 0.00002 0.00000 0.00006 0.00006 1.93019 A28 1.94027 -0.00001 0.00000 -0.00013 -0.00013 1.94014 A29 1.88867 -0.00002 0.00000 0.00002 0.00002 1.88869 A30 1.88599 -0.00002 0.00000 -0.00021 -0.00021 1.88578 A31 1.88365 0.00000 0.00000 0.00017 0.00017 1.88382 A32 2.00180 0.00044 0.00000 -0.00122 -0.00122 2.00058 A33 1.83604 0.00034 0.00000 -0.00034 -0.00034 1.83570 A34 1.82937 0.00029 0.00000 0.00007 0.00007 1.82943 A35 1.61025 -0.00053 0.00000 -0.00256 -0.00258 1.60767 D1 -2.88002 -0.00003 0.00000 0.02040 0.02041 -2.85961 D2 -1.09988 0.00006 0.00000 0.02128 0.02128 -1.07860 D3 1.26245 -0.00003 0.00000 0.01738 0.01738 1.27983 D4 -0.77931 0.00004 0.00000 0.02093 0.02094 -0.75838 D5 1.00082 0.00012 0.00000 0.02181 0.02181 1.02263 D6 -2.92003 0.00003 0.00000 0.01791 0.01791 -2.90212 D7 1.31145 0.00001 0.00000 0.02059 0.02059 1.33204 D8 3.09159 0.00009 0.00000 0.02146 0.02146 3.11305 D9 -0.82927 0.00000 0.00000 0.01756 0.01756 -0.81171 D10 2.34998 0.00004 0.00000 -0.01114 -0.01114 2.33884 D11 0.21252 -0.00005 0.00000 -0.01085 -0.01086 0.20166 D12 -1.82231 -0.00006 0.00000 -0.00953 -0.00953 -1.83184 D13 -0.44726 -0.00005 0.00000 0.00165 0.00165 -0.44561 D14 1.75611 -0.00003 0.00000 0.00213 0.00213 1.75824 D15 -2.57705 0.00003 0.00000 0.00190 0.00190 -2.57515 D16 1.57329 -0.00001 0.00000 0.00323 0.00323 1.57652 D17 -2.50652 0.00001 0.00000 0.00371 0.00371 -2.50281 D18 -0.55649 0.00007 0.00000 0.00347 0.00347 -0.55301 D19 -2.75329 0.00008 0.00000 0.00539 0.00539 -2.74789 D20 -0.54991 0.00010 0.00000 0.00587 0.00587 -0.54404 D21 1.40012 0.00016 0.00000 0.00564 0.00564 1.40575 D22 -3.12401 -0.00014 0.00000 -0.00901 -0.00901 -3.13302 D23 0.99371 -0.00010 0.00000 -0.01157 -0.01157 0.98214 D24 -0.71810 -0.00017 0.00000 -0.01223 -0.01223 -0.73033 D25 0.24543 0.00008 0.00000 0.01262 0.01261 0.25804 D26 1.07589 0.00005 0.00000 0.00188 0.00188 1.07778 D27 -0.95710 0.00003 0.00000 0.00151 0.00151 -0.95559 D28 -3.08783 0.00004 0.00000 0.00150 0.00150 -3.08633 D29 -1.12776 0.00001 0.00000 0.00173 0.00173 -1.12602 D30 3.12243 -0.00002 0.00000 0.00136 0.00136 3.12379 D31 0.99171 -0.00001 0.00000 0.00135 0.00135 0.99306 D32 3.09886 0.00001 0.00000 0.00208 0.00207 3.10094 D33 1.06587 -0.00002 0.00000 0.00170 0.00170 1.06757 D34 -1.06486 -0.00001 0.00000 0.00169 0.00169 -1.06317 D35 0.80209 0.00016 0.00000 0.00295 0.00295 0.80504 D36 -1.34211 -0.00009 0.00000 0.00165 0.00165 -1.34046 D37 2.82660 0.00006 0.00000 0.00209 0.00209 2.82869 D38 1.05272 0.00000 0.00000 0.00076 0.00076 1.05347 D39 -3.13660 0.00000 0.00000 0.00088 0.00088 -3.13572 D40 -1.04447 0.00001 0.00000 0.00105 0.00105 -1.04342 D41 -3.12872 0.00000 0.00000 0.00044 0.00044 -3.12828 D42 -1.03485 0.00000 0.00000 0.00056 0.00056 -1.03429 D43 1.05728 0.00001 0.00000 0.00073 0.00073 1.05801 D44 -1.06671 0.00000 0.00000 0.00073 0.00073 -1.06597 D45 1.02717 0.00000 0.00000 0.00086 0.00086 1.02802 D46 3.11929 0.00001 0.00000 0.00103 0.00103 3.12032 D47 -0.14456 -0.00012 0.00000 0.01166 0.01166 -0.13290 D48 -0.60875 -0.00005 0.00000 -0.00657 -0.00657 -0.61532 Item Value Threshold Converged? Maximum Force 0.001815 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.039433 0.001800 NO RMS Displacement 0.007716 0.001200 NO Predicted change in Energy=-2.148333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891754 2.077151 0.393943 2 1 0 0.737497 2.633025 -0.533206 3 1 0 0.120563 2.366048 1.103629 4 1 0 1.862280 2.352040 0.801445 5 6 0 0.844217 0.597241 0.149009 6 1 0 0.687727 -0.096198 1.238274 7 6 0 -0.446277 -0.067184 -0.397487 8 6 0 -1.719406 0.695381 -0.079636 9 1 0 -1.656590 1.678273 -0.550227 10 1 0 -1.779552 0.853924 0.997649 11 6 0 -2.958495 -0.040509 -0.571895 12 1 0 -3.040260 -1.018003 -0.099499 13 1 0 -3.858547 0.526504 -0.338877 14 1 0 -2.925212 -0.188965 -1.652409 15 8 0 1.998354 0.246017 -0.488705 16 8 0 2.103561 -1.134783 -0.804140 17 1 0 1.340130 -1.555922 -0.365713 18 1 0 -0.362962 -0.259456 -1.470432 19 8 0 -0.403699 -1.356263 0.220003 20 8 0 -0.090232 -1.100934 1.560966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091969 0.000000 3 H 1.087129 1.769495 0.000000 4 H 1.087908 1.767876 1.767792 0.000000 5 C 1.500795 2.149703 2.136270 2.131067 0.000000 6 H 2.340506 3.254117 2.530308 2.750321 1.300709 7 C 2.648558 2.951418 2.914666 3.552397 1.550966 8 C 2.991943 3.161734 2.752586 4.043427 2.575669 9 H 2.746747 2.577498 2.523202 3.829286 2.812756 10 H 2.999436 3.441548 2.430677 3.942815 2.769520 11 C 4.499083 4.561758 4.251999 5.554299 3.922633 12 H 5.028339 5.271580 4.784362 6.016959 4.214254 13 H 5.050435 5.059528 4.614983 6.112347 4.728534 14 H 4.887951 4.757277 4.837415 5.949638 4.251097 15 O 2.314451 2.699917 3.249024 2.473528 1.364576 16 O 3.635986 4.016953 4.452828 3.846304 2.344002 17 H 3.738627 4.235386 4.362127 4.111820 2.268695 18 H 3.241904 3.233551 3.708485 4.114978 2.194038 19 O 3.673797 4.217117 3.861508 4.384547 2.319162 20 O 3.525118 4.360406 3.503363 4.038837 2.398044 6 7 8 9 10 6 H 0.000000 7 C 1.990609 0.000000 8 C 2.856181 1.517692 0.000000 9 H 3.441410 2.129508 1.091548 0.000000 10 H 2.654825 2.138332 1.090548 1.758007 0.000000 11 C 4.071210 2.518406 1.522891 2.156302 2.157171 12 H 4.066602 2.778777 2.163501 3.063919 2.509428 13 H 4.852192 3.464027 2.161400 2.493964 2.493136 14 H 4.627956 2.781146 2.170173 2.512128 3.069684 15 O 2.194837 2.466300 3.767094 3.926036 4.105042 16 O 2.693454 2.794067 4.299939 4.702817 4.720165 17 H 2.264773 2.325640 3.809326 4.412980 4.171154 18 H 2.909929 1.093215 2.164709 2.505004 3.055775 19 O 1.953420 1.429977 2.455628 3.372150 2.717099 20 O 1.311047 2.242977 2.927888 3.825520 2.644352 11 12 13 14 15 11 C 0.000000 12 H 1.088732 0.000000 13 H 1.088988 1.764198 0.000000 14 H 1.091172 1.764105 1.763059 0.000000 15 O 4.965820 5.209305 5.865527 5.077885 0.000000 16 O 5.184186 5.193174 6.206696 5.186780 1.420273 17 H 4.562583 4.421317 5.600309 4.660182 1.922334 18 H 2.755376 3.102060 3.757295 2.569671 2.606742 19 O 2.980821 2.677304 3.974058 3.350603 2.973117 20 O 3.728342 3.386250 4.523069 4.381162 3.221431 16 17 18 19 20 16 O 0.000000 17 H 0.975911 0.000000 18 H 2.700718 2.408683 0.000000 19 O 2.717402 1.850369 2.015494 0.000000 20 O 3.226081 2.442343 3.157822 1.400584 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 0.889741 2.075670 0.409641 2 1 0 0.737573 2.636663 -0.514766 3 1 0 0.115175 2.358432 1.118120 4 1 0 1.858043 2.350535 0.822419 5 6 0 0.846822 0.597130 0.155749 6 1 0 0.687981 -0.103159 1.240282 7 6 0 -0.439949 -0.067229 -0.399536 8 6 0 -1.716163 0.690277 -0.081960 9 1 0 -1.654040 1.676102 -0.546468 10 1 0 -1.780744 0.842263 0.996013 11 6 0 -2.951554 -0.045740 -0.583240 12 1 0 -3.032647 -1.026225 -0.116965 13 1 0 -3.853888 0.517646 -0.350250 14 1 0 -2.913848 -0.187687 -1.664483 15 8 0 2.004216 0.252562 -0.479689 16 8 0 2.114056 -1.126072 -0.802916 17 1 0 1.350042 -1.551700 -0.369874 18 1 0 -0.352131 -0.252912 -1.473282 19 8 0 -0.396465 -1.359847 0.210448 20 8 0 -0.088669 -1.111719 1.554073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2027865 1.2172645 1.0079165 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 518.0576149798 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 = 518.0452811863 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.77D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 0.000268 0.000179 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 S= 0.5046 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.811270056 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009666 -0.000003680 -0.000029966 2 1 0.000024149 0.000016084 -0.000001664 3 1 -0.000059273 -0.000017207 -0.000006079 4 1 0.000008629 0.000009533 0.000015296 5 6 -0.000043449 -0.000038308 0.000046817 6 1 0.000007516 0.000072802 -0.000068056 7 6 0.000057658 -0.000005362 0.000035707 8 6 0.000009903 -0.000008507 0.000013765 9 1 0.000015854 0.000023124 0.000007247 10 1 0.000001654 0.000008746 0.000009646 11 6 0.000000974 -0.000003138 -0.000004976 12 1 -0.000004976 -0.000007690 0.000006359 13 1 -0.000010639 0.000008072 0.000002477 14 1 -0.000003838 0.000001642 -0.000012926 15 8 0.000010353 -0.000282415 -0.000040716 16 8 -0.000009922 0.000255967 0.000047644 17 1 -0.000014249 0.000021839 0.000006953 18 1 0.000003481 -0.000033928 -0.000006476 19 8 -0.000010127 0.000072704 0.000136647 20 8 0.000006635 -0.000090277 -0.000157700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282415 RMS 0.000062800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284216 RMS 0.000039192 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07645 0.00139 0.00207 0.00305 0.00329 Eigenvalues --- 0.00603 0.01441 0.02421 0.02970 0.03335 Eigenvalues --- 0.03559 0.03827 0.04323 0.04375 0.04493 Eigenvalues --- 0.04564 0.05387 0.06064 0.06573 0.06738 Eigenvalues --- 0.07183 0.09345 0.10777 0.11924 0.12123 Eigenvalues --- 0.12266 0.13302 0.13903 0.14667 0.15310 Eigenvalues --- 0.15995 0.17627 0.19734 0.20502 0.21937 Eigenvalues --- 0.23063 0.24030 0.26307 0.28644 0.28954 Eigenvalues --- 0.30346 0.32261 0.32393 0.32555 0.32648 Eigenvalues --- 0.32997 0.33116 0.33347 0.33582 0.33801 Eigenvalues --- 0.34064 0.35492 0.40797 0.58301 Eigenvectors required to have negative eigenvalues: R8 R5 R20 D24 A10 1 0.74663 -0.58216 -0.12163 -0.11202 0.11057 A13 R6 A35 D5 D8 1 -0.08731 0.07149 -0.06718 0.06497 0.06053 RFO step: Lambda0=6.723162203D-08 Lambda=-1.86270386D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00284820 RMS(Int)= 0.00001111 Iteration 2 RMS(Cart)= 0.00001147 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06352 0.00001 0.00000 0.00002 0.00002 2.06354 R2 2.05438 0.00003 0.00000 0.00002 0.00002 2.05440 R3 2.05585 0.00002 0.00000 0.00006 0.00006 2.05591 R4 2.83609 0.00000 0.00000 -0.00004 -0.00004 2.83605 R5 2.45798 -0.00008 0.00000 -0.00016 -0.00016 2.45782 R6 2.93090 -0.00007 0.00000 -0.00018 -0.00018 2.93072 R7 2.57868 -0.00002 0.00000 -0.00001 -0.00001 2.57867 R8 2.47752 0.00003 0.00000 -0.00028 -0.00028 2.47724 R9 2.86802 0.00001 0.00000 0.00001 0.00001 2.86803 R10 2.06588 0.00001 0.00000 0.00003 0.00003 2.06591 R11 2.70226 -0.00003 0.00000 0.00004 0.00004 2.70230 R12 2.06273 0.00002 0.00000 0.00005 0.00005 2.06278 R13 2.06084 0.00001 0.00000 0.00005 0.00005 2.06089 R14 2.87785 0.00002 0.00000 0.00003 0.00003 2.87787 R15 2.05741 0.00001 0.00000 0.00003 0.00003 2.05744 R16 2.05789 0.00001 0.00000 0.00003 0.00003 2.05792 R17 2.06202 0.00001 0.00000 0.00002 0.00002 2.06204 R18 2.68393 -0.00028 0.00000 -0.00078 -0.00078 2.68315 R19 1.84420 0.00000 0.00000 0.00003 0.00003 1.84424 R20 2.64672 -0.00015 0.00000 -0.00027 -0.00027 2.64645 A1 1.89524 0.00001 0.00000 0.00012 0.00012 1.89537 A2 1.89171 -0.00002 0.00000 -0.00014 -0.00014 1.89157 A3 1.93792 0.00002 0.00000 0.00003 0.00003 1.93794 A4 1.89776 0.00002 0.00000 0.00005 0.00005 1.89781 A5 1.92422 -0.00005 0.00000 -0.00024 -0.00024 1.92398 A6 1.91617 0.00002 0.00000 0.00018 0.00018 1.91635 A7 1.97452 0.00003 0.00000 0.00002 0.00002 1.97454 A8 2.10168 -0.00005 0.00000 0.00022 0.00022 2.10190 A9 1.87894 0.00003 0.00000 0.00007 0.00007 1.87901 A10 1.53738 -0.00001 0.00000 -0.00012 -0.00012 1.53726 A11 1.93468 -0.00003 0.00000 -0.00039 -0.00039 1.93429 A12 2.01397 0.00002 0.00000 0.00009 0.00009 2.01406 A13 2.32688 -0.00001 0.00000 0.00027 0.00027 2.32715 A14 1.99209 -0.00007 0.00000 -0.00012 -0.00012 1.99196 A15 1.93666 0.00003 0.00000 0.00021 0.00021 1.93688 A16 1.78161 0.00002 0.00000 0.00008 0.00008 1.78169 A17 1.93676 0.00003 0.00000 0.00011 0.00011 1.93686 A18 1.96870 0.00002 0.00000 -0.00002 -0.00002 1.96868 A19 1.83692 -0.00002 0.00000 -0.00027 -0.00027 1.83665 A20 1.89006 -0.00002 0.00000 -0.00003 -0.00003 1.89003 A21 1.90307 -0.00001 0.00000 -0.00007 -0.00007 1.90300 A22 1.95200 0.00002 0.00000 0.00012 0.00012 1.95213 A23 1.87355 0.00000 0.00000 -0.00008 -0.00008 1.87346 A24 1.92046 0.00000 0.00000 0.00006 0.00006 1.92052 A25 1.92270 0.00000 0.00000 0.00000 0.00000 1.92269 A26 1.93339 0.00000 0.00000 0.00001 0.00001 1.93340 A27 1.93019 0.00000 0.00000 -0.00003 -0.00003 1.93016 A28 1.94014 0.00000 0.00000 0.00003 0.00003 1.94017 A29 1.88869 0.00000 0.00000 -0.00003 -0.00003 1.88866 A30 1.88578 0.00000 0.00000 0.00004 0.00004 1.88582 A31 1.88382 0.00000 0.00000 -0.00002 -0.00002 1.88380 A32 2.00058 -0.00005 0.00000 0.00018 0.00018 2.00077 A33 1.83570 -0.00005 0.00000 0.00007 0.00007 1.83577 A34 1.82943 0.00001 0.00000 0.00035 0.00035 1.82978 A35 1.60767 0.00002 0.00000 0.00022 0.00022 1.60788 D1 -2.85961 0.00000 0.00000 -0.00867 -0.00867 -2.86828 D2 -1.07860 -0.00002 0.00000 -0.00868 -0.00868 -1.08729 D3 1.27983 -0.00001 0.00000 -0.00823 -0.00823 1.27160 D4 -0.75838 -0.00002 0.00000 -0.00865 -0.00865 -0.76703 D5 1.02263 -0.00003 0.00000 -0.00867 -0.00867 1.01396 D6 -2.90212 -0.00002 0.00000 -0.00822 -0.00822 -2.91034 D7 1.33204 -0.00001 0.00000 -0.00863 -0.00863 1.32341 D8 3.11305 -0.00003 0.00000 -0.00864 -0.00864 3.10440 D9 -0.81171 -0.00001 0.00000 -0.00819 -0.00819 -0.81990 D10 2.33884 -0.00003 0.00000 0.00206 0.00206 2.34090 D11 0.20166 0.00003 0.00000 0.00187 0.00187 0.20353 D12 -1.83184 0.00001 0.00000 0.00188 0.00188 -1.82996 D13 -0.44561 0.00000 0.00000 -0.00029 -0.00029 -0.44590 D14 1.75824 0.00000 0.00000 -0.00006 -0.00006 1.75818 D15 -2.57515 0.00000 0.00000 -0.00025 -0.00025 -2.57540 D16 1.57652 0.00002 0.00000 -0.00028 -0.00028 1.57624 D17 -2.50281 0.00002 0.00000 -0.00006 -0.00006 -2.50287 D18 -0.55301 0.00002 0.00000 -0.00025 -0.00025 -0.55326 D19 -2.74789 -0.00001 0.00000 -0.00077 -0.00077 -2.74866 D20 -0.54404 -0.00001 0.00000 -0.00054 -0.00054 -0.54459 D21 1.40575 -0.00001 0.00000 -0.00073 -0.00073 1.40502 D22 -3.13302 0.00003 0.00000 0.00015 0.00015 -3.13287 D23 0.98214 -0.00001 0.00000 0.00033 0.00033 0.98247 D24 -0.73033 0.00000 0.00000 0.00064 0.00064 -0.72968 D25 0.25804 -0.00005 0.00000 -0.00239 -0.00239 0.25565 D26 1.07778 -0.00001 0.00000 -0.00064 -0.00064 1.07714 D27 -0.95559 0.00001 0.00000 -0.00048 -0.00048 -0.95607 D28 -3.08633 0.00000 0.00000 -0.00051 -0.00051 -3.08684 D29 -1.12602 -0.00001 0.00000 -0.00092 -0.00092 -1.12694 D30 3.12379 0.00000 0.00000 -0.00076 -0.00076 3.12303 D31 0.99306 0.00000 0.00000 -0.00079 -0.00079 0.99226 D32 3.10094 -0.00001 0.00000 -0.00063 -0.00063 3.10031 D33 1.06757 0.00000 0.00000 -0.00048 -0.00048 1.06709 D34 -1.06317 -0.00001 0.00000 -0.00051 -0.00051 -1.06368 D35 0.80504 -0.00003 0.00000 -0.00081 -0.00081 0.80422 D36 -1.34046 0.00003 0.00000 -0.00071 -0.00071 -1.34117 D37 2.82869 0.00000 0.00000 -0.00065 -0.00065 2.82804 D38 1.05347 0.00000 0.00000 -0.00014 -0.00014 1.05333 D39 -3.13572 0.00000 0.00000 -0.00019 -0.00019 -3.13591 D40 -1.04342 0.00000 0.00000 -0.00022 -0.00022 -1.04364 D41 -3.12828 0.00000 0.00000 -0.00006 -0.00006 -3.12834 D42 -1.03429 0.00000 0.00000 -0.00011 -0.00011 -1.03440 D43 1.05801 0.00000 0.00000 -0.00015 -0.00015 1.05787 D44 -1.06597 0.00000 0.00000 -0.00013 -0.00013 -1.06611 D45 1.02802 0.00000 0.00000 -0.00019 -0.00019 1.02784 D46 3.12032 0.00000 0.00000 -0.00022 -0.00022 3.12010 D47 -0.13290 0.00001 0.00000 -0.00010 -0.00010 -0.13301 D48 -0.61532 0.00005 0.00000 0.00149 0.00149 -0.61382 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.016036 0.001800 NO RMS Displacement 0.002848 0.001200 NO Predicted change in Energy=-8.977358D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891795 2.077352 0.393251 2 1 0 0.745983 2.633129 -0.535335 3 1 0 0.115141 2.367397 1.096499 4 1 0 1.859325 2.351180 0.808602 5 6 0 0.844106 0.597442 0.148483 6 1 0 0.687942 -0.095856 1.237783 7 6 0 -0.446370 -0.067241 -0.397474 8 6 0 -1.719465 0.695101 -0.078938 9 1 0 -1.656718 1.678298 -0.548961 10 1 0 -1.779292 0.853089 0.998473 11 6 0 -2.958752 -0.040469 -0.571220 12 1 0 -3.040375 -1.018275 -0.099410 13 1 0 -3.858710 0.526421 -0.337457 14 1 0 -2.925926 -0.188187 -1.651861 15 8 0 1.998234 0.245915 -0.489069 16 8 0 2.103336 -1.134473 -0.804484 17 1 0 1.339854 -1.555652 -0.366145 18 1 0 -0.363588 -0.259721 -1.470439 19 8 0 -0.403314 -1.356380 0.219907 20 8 0 -0.088353 -1.101682 1.560489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091980 0.000000 3 H 1.087141 1.769592 0.000000 4 H 1.087939 1.767821 1.767859 0.000000 5 C 1.500773 2.149710 2.136087 2.131201 0.000000 6 H 2.340432 3.254946 2.532919 2.746692 1.300624 7 C 2.648624 2.955115 2.911136 3.552408 1.550872 8 C 2.992032 3.169019 2.746636 4.042036 2.575492 9 H 2.746257 2.585510 2.514336 3.828617 2.812259 10 H 2.999969 3.449365 2.427264 3.939524 2.769487 11 C 4.499120 4.568859 4.245930 5.553175 3.922580 12 H 5.028676 5.278189 4.780194 6.015377 4.214403 13 H 5.050408 5.067600 4.608353 6.110574 4.728390 14 H 4.887754 4.763336 4.830381 5.949864 4.251070 15 O 2.314489 2.696120 3.249731 2.476971 1.364571 16 O 3.635687 4.013686 4.453061 3.848554 2.343787 17 H 3.738470 4.234051 4.362289 4.112568 2.268573 18 H 3.242104 3.236379 3.704066 4.117302 2.194121 19 O 3.673944 4.219887 3.860534 4.383160 2.319176 20 O 3.525534 4.363187 3.505882 4.034977 2.397971 6 7 8 9 10 6 H 0.000000 7 C 1.990364 0.000000 8 C 2.855692 1.517696 0.000000 9 H 3.440568 2.129506 1.091574 0.000000 10 H 2.654243 2.138307 1.090576 1.757995 0.000000 11 C 4.071110 2.518525 1.522904 2.156373 2.157200 12 H 4.066853 2.778879 2.163534 3.064001 2.509519 13 H 4.851871 3.464117 2.161401 2.494057 2.493071 14 H 4.628025 2.781423 2.170215 2.512179 3.069740 15 O 2.194468 2.466282 3.767129 3.926065 4.105015 16 O 2.693125 2.793858 4.299717 4.702656 4.719730 17 H 2.264637 2.325284 3.808912 4.412629 4.170526 18 H 2.909817 1.093232 2.164801 2.505439 3.055829 19 O 1.953415 1.429997 2.455633 3.372157 2.716842 20 O 1.310900 2.243182 2.928596 3.825942 2.645045 11 12 13 14 15 11 C 0.000000 12 H 1.088748 0.000000 13 H 1.089006 1.764207 0.000000 14 H 1.091185 1.764157 1.763068 0.000000 15 O 4.965932 5.209376 5.865618 5.078178 0.000000 16 O 5.184206 5.193110 6.206664 5.187194 1.419861 17 H 4.562439 4.421123 5.600082 4.660462 1.922035 18 H 2.755275 3.101663 3.757333 2.569748 2.607099 19 O 2.981236 2.677754 3.974337 3.351382 2.972782 20 O 3.729550 3.387721 4.524214 4.382407 3.220334 16 17 18 19 20 16 O 0.000000 17 H 0.975929 0.000000 18 H 2.700815 2.408447 0.000000 19 O 2.716968 1.849812 2.015319 0.000000 20 O 3.224543 2.440857 3.157717 1.400439 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 0.889436 2.075890 0.409692 2 1 0 0.745804 2.637033 -0.516001 3 1 0 0.109316 2.359598 1.111687 4 1 0 1.854640 2.349601 0.830496 5 6 0 0.846500 0.597407 0.155595 6 1 0 0.687888 -0.103018 1.239970 7 6 0 -0.440136 -0.067163 -0.399488 8 6 0 -1.716412 0.689951 -0.081209 9 1 0 -1.654366 1.676195 -0.544897 10 1 0 -1.780826 0.841111 0.996917 11 6 0 -2.951885 -0.045707 -0.582857 12 1 0 -3.032828 -1.026621 -0.117423 13 1 0 -3.854197 0.517433 -0.349103 14 1 0 -2.914485 -0.186646 -1.664255 15 8 0 2.003993 0.252773 -0.479614 16 8 0 2.113863 -1.125364 -0.803146 17 1 0 1.349769 -1.551190 -0.370399 18 1 0 -0.352695 -0.252783 -1.473292 19 8 0 -0.396167 -1.359986 0.210075 20 8 0 -0.087068 -1.112795 1.553423 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2028691 1.2173994 1.0078713 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 518.0752618079 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 = 518.0629299689 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.77D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000158 -0.000050 -0.000077 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.811270876 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001205 -0.000003443 -0.000001835 2 1 -0.000004827 0.000001837 -0.000001051 3 1 0.000002474 -0.000000068 0.000006122 4 1 0.000002867 0.000000036 -0.000001789 5 6 -0.000004367 -0.000020303 0.000036898 6 1 0.000016322 0.000030765 -0.000035217 7 6 0.000009571 -0.000007716 0.000006441 8 6 -0.000000272 -0.000002210 -0.000000813 9 1 0.000002229 0.000003962 -0.000000050 10 1 -0.000000624 -0.000000045 0.000001676 11 6 0.000000246 0.000000053 -0.000000865 12 1 -0.000001020 -0.000001192 0.000000313 13 1 -0.000001807 0.000001785 -0.000000072 14 1 -0.000000304 0.000000714 -0.000002598 15 8 0.000000731 -0.000050014 -0.000015218 16 8 -0.000003225 0.000048306 0.000017784 17 1 -0.000001141 0.000005865 -0.000003337 18 1 0.000000259 -0.000005305 -0.000001069 19 8 0.000005968 0.000021297 0.000027534 20 8 -0.000021876 -0.000024325 -0.000032855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050014 RMS 0.000014973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056489 RMS 0.000008291 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 --- -0.07686 0.00185 0.00207 0.00303 0.00322 Eigenvalues --- 0.00598 0.01439 0.02418 0.02968 0.03334 Eigenvalues --- 0.03555 0.03827 0.04323 0.04375 0.04493 Eigenvalues --- 0.04564 0.05387 0.06062 0.06573 0.06738 Eigenvalues --- 0.07183 0.09345 0.10777 0.11924 0.12123 Eigenvalues --- 0.12267 0.13301 0.13903 0.14667 0.15312 Eigenvalues --- 0.15995 0.17626 0.19737 0.20510 0.21935 Eigenvalues --- 0.23063 0.24033 0.26306 0.28645 0.28954 Eigenvalues --- 0.30344 0.32267 0.32394 0.32556 0.32650 Eigenvalues --- 0.33000 0.33117 0.33345 0.33582 0.33798 Eigenvalues --- 0.34061 0.35486 0.40795 0.58305 Eigenvectors required to have negative eigenvalues: R8 R5 R20 D24 A10 1 0.74624 -0.58188 -0.12220 -0.11459 0.11035 A13 R6 A35 D5 D20 1 -0.08730 0.07179 -0.06724 0.05797 0.05750 RFO step: Lambda0=2.168076047D-08 Lambda=-7.70392560D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057745 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06354 0.00000 0.00000 0.00001 0.00001 2.06356 R2 2.05440 0.00000 0.00000 0.00002 0.00002 2.05442 R3 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R4 2.83605 0.00000 0.00000 -0.00002 -0.00002 2.83603 R5 2.45782 -0.00004 0.00000 0.00024 0.00024 2.45806 R6 2.93072 0.00000 0.00000 -0.00005 -0.00005 2.93067 R7 2.57867 0.00000 0.00000 -0.00002 -0.00002 2.57865 R8 2.47724 0.00002 0.00000 -0.00044 -0.00044 2.47680 R9 2.86803 0.00000 0.00000 0.00001 0.00001 2.86804 R10 2.06591 0.00000 0.00000 0.00002 0.00002 2.06592 R11 2.70230 -0.00002 0.00000 -0.00004 -0.00004 2.70227 R12 2.06278 0.00000 0.00000 0.00001 0.00001 2.06279 R13 2.06089 0.00000 0.00000 0.00001 0.00001 2.06090 R14 2.87787 0.00000 0.00000 0.00001 0.00001 2.87788 R15 2.05744 0.00000 0.00000 0.00001 0.00001 2.05744 R16 2.05792 0.00000 0.00000 0.00001 0.00001 2.05793 R17 2.06204 0.00000 0.00000 0.00001 0.00001 2.06205 R18 2.68315 -0.00006 0.00000 -0.00024 -0.00024 2.68291 R19 1.84424 0.00000 0.00000 0.00002 0.00002 1.84426 R20 2.64645 -0.00004 0.00000 -0.00007 -0.00007 2.64637 A1 1.89537 0.00000 0.00000 -0.00005 -0.00005 1.89532 A2 1.89157 0.00000 0.00000 0.00001 0.00001 1.89158 A3 1.93794 0.00000 0.00000 0.00004 0.00004 1.93798 A4 1.89781 0.00000 0.00000 0.00001 0.00001 1.89782 A5 1.92398 0.00000 0.00000 -0.00002 -0.00002 1.92397 A6 1.91635 0.00000 0.00000 0.00000 0.00000 1.91635 A7 1.97454 0.00000 0.00000 0.00019 0.00019 1.97473 A8 2.10190 0.00000 0.00000 -0.00008 -0.00008 2.10182 A9 1.87901 0.00000 0.00000 0.00007 0.00007 1.87908 A10 1.53726 0.00000 0.00000 -0.00011 -0.00011 1.53715 A11 1.93429 0.00000 0.00000 -0.00008 -0.00008 1.93421 A12 2.01406 0.00000 0.00000 -0.00002 -0.00002 2.01404 A13 2.32715 0.00000 0.00000 0.00012 0.00012 2.32727 A14 1.99196 0.00000 0.00000 -0.00004 -0.00004 1.99193 A15 1.93688 0.00000 0.00000 0.00001 0.00001 1.93689 A16 1.78169 0.00000 0.00000 0.00005 0.00005 1.78174 A17 1.93686 0.00000 0.00000 0.00001 0.00001 1.93688 A18 1.96868 0.00000 0.00000 0.00001 0.00001 1.96868 A19 1.83665 0.00000 0.00000 -0.00004 -0.00004 1.83660 A20 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A21 1.90300 0.00000 0.00000 -0.00002 -0.00002 1.90298 A22 1.95213 0.00000 0.00000 0.00002 0.00002 1.95215 A23 1.87346 0.00000 0.00000 -0.00002 -0.00002 1.87344 A24 1.92052 0.00000 0.00000 0.00001 0.00001 1.92053 A25 1.92269 0.00000 0.00000 0.00000 0.00000 1.92270 A26 1.93340 0.00000 0.00000 0.00001 0.00001 1.93341 A27 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A28 1.94017 0.00000 0.00000 0.00001 0.00001 1.94018 A29 1.88866 0.00000 0.00000 -0.00001 -0.00001 1.88865 A30 1.88582 0.00000 0.00000 0.00001 0.00001 1.88583 A31 1.88380 0.00000 0.00000 -0.00001 -0.00001 1.88379 A32 2.00077 -0.00001 0.00000 0.00001 0.00001 2.00078 A33 1.83577 -0.00001 0.00000 0.00004 0.00004 1.83581 A34 1.82978 0.00000 0.00000 0.00003 0.00003 1.82981 A35 1.60788 0.00000 0.00000 0.00005 0.00005 1.60793 D1 -2.86828 0.00000 0.00000 0.00174 0.00174 -2.86653 D2 -1.08729 0.00000 0.00000 0.00169 0.00169 -1.08560 D3 1.27160 0.00000 0.00000 0.00166 0.00166 1.27326 D4 -0.76703 0.00000 0.00000 0.00170 0.00170 -0.76533 D5 1.01396 0.00000 0.00000 0.00164 0.00164 1.01561 D6 -2.91034 0.00000 0.00000 0.00162 0.00161 -2.90872 D7 1.32341 0.00000 0.00000 0.00170 0.00170 1.32511 D8 3.10440 0.00000 0.00000 0.00165 0.00165 3.10605 D9 -0.81990 0.00000 0.00000 0.00162 0.00162 -0.81828 D10 2.34090 0.00000 0.00000 -0.00008 -0.00008 2.34082 D11 0.20353 0.00000 0.00000 0.00002 0.00002 0.20355 D12 -1.82996 0.00000 0.00000 0.00010 0.00010 -1.82986 D13 -0.44590 0.00000 0.00000 -0.00002 -0.00002 -0.44591 D14 1.75818 0.00000 0.00000 -0.00002 -0.00002 1.75816 D15 -2.57540 0.00000 0.00000 -0.00004 -0.00004 -2.57544 D16 1.57624 0.00000 0.00000 0.00012 0.00012 1.57636 D17 -2.50287 0.00000 0.00000 0.00012 0.00012 -2.50275 D18 -0.55326 0.00000 0.00000 0.00010 0.00010 -0.55316 D19 -2.74866 0.00000 0.00000 -0.00002 -0.00002 -2.74868 D20 -0.54459 0.00000 0.00000 -0.00003 -0.00003 -0.54461 D21 1.40502 0.00000 0.00000 -0.00004 -0.00004 1.40498 D22 -3.13287 0.00000 0.00000 -0.00031 -0.00031 -3.13318 D23 0.98247 0.00000 0.00000 -0.00055 -0.00055 0.98192 D24 -0.72968 0.00000 0.00000 -0.00037 -0.00037 -0.73005 D25 0.25565 0.00000 0.00000 -0.00011 -0.00011 0.25554 D26 1.07714 0.00000 0.00000 -0.00024 -0.00024 1.07691 D27 -0.95607 0.00000 0.00000 -0.00020 -0.00020 -0.95627 D28 -3.08684 0.00000 0.00000 -0.00020 -0.00020 -3.08704 D29 -1.12694 0.00000 0.00000 -0.00023 -0.00023 -1.12717 D30 3.12303 0.00000 0.00000 -0.00020 -0.00020 3.12283 D31 0.99226 0.00000 0.00000 -0.00020 -0.00020 0.99206 D32 3.10031 0.00000 0.00000 -0.00019 -0.00019 3.10011 D33 1.06709 0.00000 0.00000 -0.00016 -0.00016 1.06693 D34 -1.06368 0.00000 0.00000 -0.00016 -0.00016 -1.06384 D35 0.80422 0.00000 0.00000 -0.00015 -0.00015 0.80407 D36 -1.34117 0.00000 0.00000 -0.00014 -0.00014 -1.34130 D37 2.82804 0.00000 0.00000 -0.00013 -0.00013 2.82791 D38 1.05333 0.00000 0.00000 0.00004 0.00004 1.05337 D39 -3.13591 0.00000 0.00000 0.00003 0.00003 -3.13588 D40 -1.04364 0.00000 0.00000 0.00002 0.00002 -1.04362 D41 -3.12834 0.00000 0.00000 0.00006 0.00006 -3.12828 D42 -1.03440 0.00000 0.00000 0.00005 0.00005 -1.03435 D43 1.05787 0.00000 0.00000 0.00005 0.00005 1.05792 D44 -1.06611 0.00000 0.00000 0.00005 0.00005 -1.06606 D45 1.02784 0.00000 0.00000 0.00004 0.00004 1.02787 D46 3.12010 0.00000 0.00000 0.00003 0.00003 3.12014 D47 -0.13301 0.00001 0.00000 0.00103 0.00103 -0.13198 D48 -0.61382 0.00000 0.00000 0.00014 0.00014 -0.61368 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003451 0.001800 NO RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-2.767924D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891667 2.077342 0.393183 2 1 0 0.744157 2.633081 -0.535166 3 1 0 0.116004 2.367123 1.097650 4 1 0 1.859755 2.351524 0.806999 5 6 0 0.844116 0.597416 0.148539 6 1 0 0.687881 -0.096079 1.237854 7 6 0 -0.446314 -0.067299 -0.397416 8 6 0 -1.719403 0.695082 -0.078921 9 1 0 -1.656531 1.678354 -0.548783 10 1 0 -1.779319 0.852928 0.998511 11 6 0 -2.958703 -0.040325 -0.571426 12 1 0 -3.040478 -1.018176 -0.099727 13 1 0 -3.858639 0.526626 -0.337703 14 1 0 -2.925774 -0.187927 -1.652085 15 8 0 1.998248 0.245843 -0.488956 16 8 0 2.103558 -1.134520 -0.803833 17 1 0 1.339648 -1.555565 -0.366087 18 1 0 -0.363511 -0.259830 -1.470379 19 8 0 -0.403305 -1.356421 0.219960 20 8 0 -0.088206 -1.101788 1.560480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091987 0.000000 3 H 1.087152 1.769576 0.000000 4 H 1.087940 1.767835 1.767877 0.000000 5 C 1.500764 2.149739 2.136076 2.131194 0.000000 6 H 2.340675 3.255009 2.532600 2.747669 1.300751 7 C 2.648533 2.954361 2.911673 3.552362 1.550845 8 C 2.991858 3.167511 2.747500 4.042156 2.575442 9 H 2.745871 2.583601 2.515358 3.828259 2.812102 10 H 2.999963 3.448048 2.427934 3.940218 2.769503 11 C 4.498926 4.567230 4.246816 5.553245 3.922562 12 H 5.028615 5.276813 4.780935 6.015755 4.214480 13 H 5.050181 5.065755 4.609279 6.110697 4.728355 14 H 4.887476 4.761721 4.831329 5.949554 4.251009 15 O 2.314536 2.696995 3.249614 2.476403 1.364561 16 O 3.635600 4.014346 4.452810 3.847951 2.343675 17 H 3.738341 4.234142 4.362031 4.112419 2.268418 18 H 3.242023 3.235813 3.704807 4.116860 2.194113 19 O 3.673920 4.219362 3.860674 4.383482 2.319189 20 O 3.525564 4.362775 3.505604 4.035796 2.397936 6 7 8 9 10 6 H 0.000000 7 C 1.990310 0.000000 8 C 2.855669 1.517703 0.000000 9 H 3.440487 2.129517 1.091579 0.000000 10 H 2.654236 2.138301 1.090579 1.757988 0.000000 11 C 4.071139 2.518553 1.522909 2.156391 2.157209 12 H 4.066946 2.778934 2.163545 3.064023 2.509518 13 H 4.851905 3.464141 2.161406 2.494055 2.493093 14 H 4.628033 2.781451 2.170226 2.512221 3.069755 15 O 2.194504 2.466236 3.767078 3.925949 4.105011 16 O 2.692766 2.793919 4.299765 4.702721 4.719653 17 H 2.264405 2.324990 3.808632 4.412335 4.170242 18 H 2.909771 1.093240 2.164822 2.505553 3.055840 19 O 1.953269 1.429978 2.455628 3.372150 2.716759 20 O 1.310667 2.243160 2.928683 3.825941 2.645106 11 12 13 14 15 11 C 0.000000 12 H 1.088752 0.000000 13 H 1.089011 1.764209 0.000000 14 H 1.091189 1.764167 1.763072 0.000000 15 O 4.965889 5.209415 5.865564 5.078092 0.000000 16 O 5.184377 5.193305 6.206809 5.187461 1.419733 17 H 4.562230 4.421000 5.599867 4.660263 1.921958 18 H 2.755234 3.101601 3.757311 2.569704 2.607068 19 O 2.981352 2.677927 3.974441 3.351534 2.972755 20 O 3.729810 3.388096 4.524489 4.382638 3.220185 16 17 18 19 20 16 O 0.000000 17 H 0.975940 0.000000 18 H 2.701074 2.408141 0.000000 19 O 2.716939 1.849594 2.015277 0.000000 20 O 3.224109 2.440562 3.157657 1.400400 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 0.889090 2.075928 0.409822 2 1 0 0.743595 2.637174 -0.515527 3 1 0 0.110004 2.359159 1.113174 4 1 0 1.854873 2.350034 0.829037 5 6 0 0.846421 0.597469 0.155594 6 1 0 0.687935 -0.103361 1.239878 7 6 0 -0.440158 -0.067175 -0.399461 8 6 0 -1.716474 0.689785 -0.080949 9 1 0 -1.654461 1.676192 -0.544308 10 1 0 -1.780874 0.840606 0.997230 11 6 0 -2.951936 -0.045754 -0.582811 12 1 0 -3.032873 -1.026803 -0.117652 13 1 0 -3.854260 0.517309 -0.348898 14 1 0 -2.914538 -0.186383 -1.664254 15 8 0 2.003885 0.253024 -0.479747 16 8 0 2.114075 -1.125022 -0.802993 17 1 0 1.349648 -1.550870 -0.370830 18 1 0 -0.352795 -0.252648 -1.473305 19 8 0 -0.396029 -1.360084 0.209865 20 8 0 -0.086669 -1.113159 1.553161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2029631 1.2174445 1.0078575 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 518.0826259039 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 = 518.0702938449 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.77D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 -0.000026 -0.000055 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.811270901 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000226 0.000000075 0.000003083 2 1 0.000000990 -0.000000871 0.000001347 3 1 0.000000804 -0.000000486 0.000000023 4 1 -0.000000504 -0.000000948 0.000001323 5 6 0.000005425 -0.000003733 0.000002215 6 1 -0.000000186 0.000002157 -0.000002284 7 6 -0.000004662 -0.000007415 0.000002870 8 6 0.000000163 0.000001121 -0.000000473 9 1 -0.000001056 -0.000000714 0.000000288 10 1 0.000000189 -0.000000658 -0.000000142 11 6 0.000000253 0.000000683 -0.000000150 12 1 0.000000303 0.000000798 -0.000001184 13 1 0.000000668 0.000000231 -0.000000455 14 1 0.000000278 0.000001019 0.000000098 15 8 -0.000004329 0.000015145 0.000004510 16 8 -0.000000759 -0.000015792 -0.000000630 17 1 0.000000122 0.000000655 -0.000004198 18 1 0.000000037 0.000002606 -0.000000331 19 8 -0.000000528 -0.000001654 -0.000015829 20 8 0.000002567 0.000007781 0.000009920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015829 RMS 0.000004342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015430 RMS 0.000002508 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 --- -0.07682 0.00179 0.00207 0.00277 0.00319 Eigenvalues --- 0.00624 0.01445 0.02423 0.02977 0.03333 Eigenvalues --- 0.03557 0.03827 0.04323 0.04375 0.04493 Eigenvalues --- 0.04564 0.05388 0.06064 0.06573 0.06739 Eigenvalues --- 0.07184 0.09345 0.10777 0.11933 0.12123 Eigenvalues --- 0.12274 0.13301 0.13903 0.14667 0.15313 Eigenvalues --- 0.15995 0.17627 0.19742 0.20525 0.21950 Eigenvalues --- 0.23062 0.24038 0.26311 0.28647 0.28956 Eigenvalues --- 0.30346 0.32276 0.32394 0.32557 0.32652 Eigenvalues --- 0.33007 0.33118 0.33348 0.33582 0.33801 Eigenvalues --- 0.34061 0.35490 0.40797 0.58304 Eigenvectors required to have negative eigenvalues: R8 R5 R20 D24 A10 1 0.74661 -0.58107 -0.12304 -0.11604 0.11025 A13 R6 A35 D20 D5 1 -0.08733 0.07152 -0.06719 0.05806 0.05736 RFO step: Lambda0=5.504909029D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007584 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R2 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R3 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R4 2.83603 0.00000 0.00000 0.00000 0.00000 2.83603 R5 2.45806 -0.00001 0.00000 -0.00003 -0.00003 2.45803 R6 2.93067 0.00000 0.00000 0.00002 0.00002 2.93069 R7 2.57865 0.00000 0.00000 -0.00002 -0.00002 2.57862 R8 2.47680 0.00000 0.00000 -0.00003 -0.00003 2.47677 R9 2.86804 0.00000 0.00000 0.00000 0.00000 2.86804 R10 2.06592 0.00000 0.00000 0.00000 0.00000 2.06593 R11 2.70227 0.00000 0.00000 -0.00002 -0.00002 2.70224 R12 2.06279 0.00000 0.00000 0.00000 0.00000 2.06278 R13 2.06090 0.00000 0.00000 0.00000 0.00000 2.06089 R14 2.87788 0.00000 0.00000 0.00000 0.00000 2.87788 R15 2.05744 0.00000 0.00000 0.00000 0.00000 2.05744 R16 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 R17 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R18 2.68291 0.00002 0.00000 0.00006 0.00006 2.68297 R19 1.84426 0.00000 0.00000 0.00001 0.00001 1.84427 R20 2.64637 0.00001 0.00000 0.00005 0.00005 2.64643 A1 1.89532 0.00000 0.00000 0.00000 0.00000 1.89532 A2 1.89158 0.00000 0.00000 0.00000 0.00000 1.89158 A3 1.93798 0.00000 0.00000 0.00000 0.00000 1.93798 A4 1.89782 0.00000 0.00000 0.00000 0.00000 1.89783 A5 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A6 1.91635 0.00000 0.00000 0.00000 0.00000 1.91635 A7 1.97473 0.00000 0.00000 -0.00001 -0.00001 1.97472 A8 2.10182 0.00000 0.00000 0.00001 0.00001 2.10182 A9 1.87908 0.00000 0.00000 0.00001 0.00001 1.87909 A10 1.53715 0.00000 0.00000 -0.00001 -0.00001 1.53714 A11 1.93421 0.00000 0.00000 0.00001 0.00001 1.93422 A12 2.01404 0.00000 0.00000 -0.00001 -0.00001 2.01403 A13 2.32727 0.00000 0.00000 0.00001 0.00001 2.32729 A14 1.99193 0.00000 0.00000 0.00001 0.00001 1.99194 A15 1.93689 0.00000 0.00000 -0.00001 -0.00001 1.93688 A16 1.78174 0.00000 0.00000 -0.00002 -0.00002 1.78172 A17 1.93688 0.00000 0.00000 -0.00001 -0.00001 1.93687 A18 1.96868 0.00000 0.00000 0.00000 0.00000 1.96869 A19 1.83660 0.00000 0.00000 0.00002 0.00002 1.83663 A20 1.89003 0.00000 0.00000 0.00001 0.00001 1.89004 A21 1.90298 0.00000 0.00000 0.00000 0.00000 1.90299 A22 1.95215 0.00000 0.00000 -0.00001 -0.00001 1.95214 A23 1.87344 0.00000 0.00000 0.00001 0.00001 1.87345 A24 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A25 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A26 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A27 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A28 1.94018 0.00000 0.00000 0.00000 0.00000 1.94018 A29 1.88865 0.00000 0.00000 0.00000 0.00000 1.88865 A30 1.88583 0.00000 0.00000 0.00000 0.00000 1.88583 A31 1.88379 0.00000 0.00000 0.00000 0.00000 1.88379 A32 2.00078 0.00000 0.00000 0.00000 0.00000 2.00078 A33 1.83581 0.00000 0.00000 -0.00001 -0.00001 1.83580 A34 1.82981 0.00000 0.00000 -0.00004 -0.00004 1.82977 A35 1.60793 0.00000 0.00000 -0.00001 -0.00001 1.60792 D1 -2.86653 0.00000 0.00000 -0.00005 -0.00005 -2.86659 D2 -1.08560 0.00000 0.00000 -0.00007 -0.00007 -1.08566 D3 1.27326 0.00000 0.00000 -0.00006 -0.00006 1.27320 D4 -0.76533 0.00000 0.00000 -0.00005 -0.00005 -0.76538 D5 1.01561 0.00000 0.00000 -0.00007 -0.00007 1.01554 D6 -2.90872 0.00000 0.00000 -0.00006 -0.00006 -2.90878 D7 1.32511 0.00000 0.00000 -0.00005 -0.00005 1.32506 D8 3.10605 0.00000 0.00000 -0.00007 -0.00007 3.10598 D9 -0.81828 0.00000 0.00000 -0.00006 -0.00006 -0.81834 D10 2.34082 0.00000 0.00000 0.00003 0.00003 2.34086 D11 0.20355 0.00000 0.00000 0.00003 0.00003 0.20359 D12 -1.82986 0.00000 0.00000 0.00004 0.00004 -1.82982 D13 -0.44591 0.00000 0.00000 -0.00005 -0.00005 -0.44596 D14 1.75816 0.00000 0.00000 -0.00006 -0.00006 1.75810 D15 -2.57544 0.00000 0.00000 -0.00004 -0.00004 -2.57548 D16 1.57636 0.00000 0.00000 -0.00006 -0.00006 1.57630 D17 -2.50275 0.00000 0.00000 -0.00007 -0.00007 -2.50283 D18 -0.55316 0.00000 0.00000 -0.00006 -0.00006 -0.55322 D19 -2.74868 0.00000 0.00000 -0.00006 -0.00006 -2.74874 D20 -0.54461 0.00000 0.00000 -0.00007 -0.00007 -0.54468 D21 1.40498 0.00000 0.00000 -0.00006 -0.00006 1.40492 D22 -3.13318 0.00000 0.00000 -0.00014 -0.00014 -3.13332 D23 0.98192 0.00000 0.00000 -0.00014 -0.00014 0.98177 D24 -0.73005 0.00000 0.00000 -0.00013 -0.00013 -0.73018 D25 0.25554 0.00000 0.00000 0.00000 0.00000 0.25554 D26 1.07691 0.00000 0.00000 0.00006 0.00006 1.07697 D27 -0.95627 0.00000 0.00000 0.00005 0.00005 -0.95622 D28 -3.08704 0.00000 0.00000 0.00006 0.00006 -3.08699 D29 -1.12717 0.00000 0.00000 0.00008 0.00008 -1.12709 D30 3.12283 0.00000 0.00000 0.00006 0.00006 3.12290 D31 0.99206 0.00000 0.00000 0.00007 0.00007 0.99213 D32 3.10011 0.00000 0.00000 0.00005 0.00005 3.10017 D33 1.06693 0.00000 0.00000 0.00004 0.00004 1.06697 D34 -1.06384 0.00000 0.00000 0.00005 0.00005 -1.06379 D35 0.80407 0.00000 0.00000 0.00006 0.00006 0.80413 D36 -1.34130 0.00000 0.00000 0.00005 0.00005 -1.34126 D37 2.82791 0.00000 0.00000 0.00004 0.00004 2.82796 D38 1.05337 0.00000 0.00000 -0.00001 -0.00001 1.05336 D39 -3.13588 0.00000 0.00000 -0.00001 -0.00001 -3.13589 D40 -1.04362 0.00000 0.00000 -0.00001 -0.00001 -1.04363 D41 -3.12828 0.00000 0.00000 -0.00001 -0.00001 -3.12829 D42 -1.03435 0.00000 0.00000 -0.00001 -0.00001 -1.03436 D43 1.05792 0.00000 0.00000 -0.00001 -0.00001 1.05791 D44 -1.06606 0.00000 0.00000 -0.00001 -0.00001 -1.06607 D45 1.02787 0.00000 0.00000 0.00000 0.00000 1.02787 D46 3.12014 0.00000 0.00000 0.00000 0.00000 3.12013 D47 -0.13198 0.00001 0.00000 0.00047 0.00047 -0.13151 D48 -0.61368 0.00000 0.00000 -0.00004 -0.00004 -0.61372 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000321 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-2.500032D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5008 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3008 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5508 -DE/DX = 0.0 ! ! R7 R(5,15) 1.3646 -DE/DX = 0.0 ! ! R8 R(6,20) 1.3107 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5177 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0932 -DE/DX = 0.0 ! ! R11 R(7,19) 1.43 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0916 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0906 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5229 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0888 -DE/DX = 0.0 ! ! R16 R(11,13) 1.089 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0912 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4197 -DE/DX = 0.0 ! ! R19 R(16,17) 0.9759 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4004 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5937 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3796 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0384 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7374 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.2351 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7988 -DE/DX = 0.0 ! ! A7 A(1,5,6) 113.1436 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.4253 -DE/DX = 0.0 ! ! A9 A(1,5,15) 107.6635 -DE/DX = 0.0 ! ! A10 A(6,5,7) 88.072 -DE/DX = 0.0 ! ! A11 A(6,5,15) 110.822 -DE/DX = 0.0 ! ! A12 A(7,5,15) 115.3959 -DE/DX = 0.0 ! ! A13 A(5,6,20) 133.3429 -DE/DX = 0.0 ! ! A14 A(5,7,8) 114.1289 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.9755 -DE/DX = 0.0 ! ! A16 A(5,7,19) 102.0861 -DE/DX = 0.0 ! ! A17 A(8,7,18) 110.9749 -DE/DX = 0.0 ! ! A18 A(8,7,19) 112.7973 -DE/DX = 0.0 ! ! A19 A(18,7,19) 105.2297 -DE/DX = 0.0 ! ! A20 A(7,8,9) 108.2908 -DE/DX = 0.0 ! ! A21 A(7,8,10) 109.033 -DE/DX = 0.0 ! ! A22 A(7,8,11) 111.8498 -DE/DX = 0.0 ! ! A23 A(9,8,10) 107.3401 -DE/DX = 0.0 ! ! A24 A(9,8,11) 110.0384 -DE/DX = 0.0 ! ! A25 A(10,8,11) 110.1625 -DE/DX = 0.0 ! ! A26 A(8,11,12) 110.7762 -DE/DX = 0.0 ! ! A27 A(8,11,13) 110.5898 -DE/DX = 0.0 ! ! A28 A(8,11,14) 111.1641 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.2117 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.0499 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.9332 -DE/DX = 0.0 ! ! A32 A(5,15,16) 114.636 -DE/DX = 0.0 ! ! A33 A(15,16,17) 105.1841 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.8404 -DE/DX = 0.0 ! ! A35 A(6,20,19) 92.1277 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -164.2403 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -62.2001 -DE/DX = 0.0 ! ! D3 D(2,1,5,15) 72.9524 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -43.8502 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 58.19 -DE/DX = 0.0 ! ! D6 D(3,1,5,15) -166.6575 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 75.9234 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 177.9636 -DE/DX = 0.0 ! ! D9 D(4,1,5,15) -46.8839 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 134.1194 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) 11.6628 -DE/DX = 0.0 ! ! D12 D(15,5,6,20) -104.8434 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) -25.549 -DE/DX = 0.0 ! ! D14 D(1,5,7,18) 100.7351 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -147.5616 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 90.3187 -DE/DX = 0.0 ! ! D17 D(6,5,7,18) -143.3972 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) -31.6939 -DE/DX = 0.0 ! ! D19 D(15,5,7,8) -157.488 -DE/DX = 0.0 ! ! D20 D(15,5,7,18) -31.204 -DE/DX = 0.0 ! ! D21 D(15,5,7,19) 80.4994 -DE/DX = 0.0 ! ! D22 D(1,5,15,16) -179.5178 -DE/DX = 0.0 ! ! D23 D(6,5,15,16) 56.2596 -DE/DX = 0.0 ! ! D24 D(7,5,15,16) -41.8289 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) 14.6414 -DE/DX = 0.0 ! ! D26 D(5,7,8,9) 61.7023 -DE/DX = 0.0 ! ! D27 D(5,7,8,10) -54.7904 -DE/DX = 0.0 ! ! D28 D(5,7,8,11) -176.8745 -DE/DX = 0.0 ! ! D29 D(18,7,8,9) -64.5821 -DE/DX = 0.0 ! ! D30 D(18,7,8,10) 178.9252 -DE/DX = 0.0 ! ! D31 D(18,7,8,11) 56.8411 -DE/DX = 0.0 ! ! D32 D(19,7,8,9) 177.6235 -DE/DX = 0.0 ! ! D33 D(19,7,8,10) 61.1308 -DE/DX = 0.0 ! ! D34 D(19,7,8,11) -60.9533 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) 46.07 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -76.851 -DE/DX = 0.0 ! ! D37 D(18,7,19,20) 162.0276 -DE/DX = 0.0 ! ! D38 D(7,8,11,12) 60.3538 -DE/DX = 0.0 ! ! D39 D(7,8,11,13) -179.6726 -DE/DX = 0.0 ! ! D40 D(7,8,11,14) -59.7949 -DE/DX = 0.0 ! ! D41 D(9,8,11,12) -179.2372 -DE/DX = 0.0 ! ! D42 D(9,8,11,13) -59.2637 -DE/DX = 0.0 ! ! D43 D(9,8,11,14) 60.6141 -DE/DX = 0.0 ! ! D44 D(10,8,11,12) -61.0807 -DE/DX = 0.0 ! ! D45 D(10,8,11,13) 58.8928 -DE/DX = 0.0 ! ! D46 D(10,8,11,14) 178.7706 -DE/DX = 0.0 ! ! D47 D(5,15,16,17) -7.5618 -DE/DX = 0.0 ! ! D48 D(7,19,20,6) -35.1615 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891667 2.077342 0.393183 2 1 0 0.744157 2.633081 -0.535166 3 1 0 0.116004 2.367123 1.097650 4 1 0 1.859755 2.351524 0.806999 5 6 0 0.844116 0.597416 0.148539 6 1 0 0.687881 -0.096079 1.237854 7 6 0 -0.446314 -0.067299 -0.397416 8 6 0 -1.719403 0.695082 -0.078921 9 1 0 -1.656531 1.678354 -0.548783 10 1 0 -1.779319 0.852928 0.998511 11 6 0 -2.958703 -0.040325 -0.571426 12 1 0 -3.040478 -1.018176 -0.099727 13 1 0 -3.858639 0.526626 -0.337703 14 1 0 -2.925774 -0.187927 -1.652085 15 8 0 1.998248 0.245843 -0.488956 16 8 0 2.103558 -1.134520 -0.803833 17 1 0 1.339648 -1.555565 -0.366087 18 1 0 -0.363511 -0.259830 -1.470379 19 8 0 -0.403305 -1.356421 0.219960 20 8 0 -0.088206 -1.101788 1.560480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091987 0.000000 3 H 1.087152 1.769576 0.000000 4 H 1.087940 1.767835 1.767877 0.000000 5 C 1.500764 2.149739 2.136076 2.131194 0.000000 6 H 2.340675 3.255009 2.532600 2.747669 1.300751 7 C 2.648533 2.954361 2.911673 3.552362 1.550845 8 C 2.991858 3.167511 2.747500 4.042156 2.575442 9 H 2.745871 2.583601 2.515358 3.828259 2.812102 10 H 2.999963 3.448048 2.427934 3.940218 2.769503 11 C 4.498926 4.567230 4.246816 5.553245 3.922562 12 H 5.028615 5.276813 4.780935 6.015755 4.214480 13 H 5.050181 5.065755 4.609279 6.110697 4.728355 14 H 4.887476 4.761721 4.831329 5.949554 4.251009 15 O 2.314536 2.696995 3.249614 2.476403 1.364561 16 O 3.635600 4.014346 4.452810 3.847951 2.343675 17 H 3.738341 4.234142 4.362031 4.112419 2.268418 18 H 3.242023 3.235813 3.704807 4.116860 2.194113 19 O 3.673920 4.219362 3.860674 4.383482 2.319189 20 O 3.525564 4.362775 3.505604 4.035796 2.397936 6 7 8 9 10 6 H 0.000000 7 C 1.990310 0.000000 8 C 2.855669 1.517703 0.000000 9 H 3.440487 2.129517 1.091579 0.000000 10 H 2.654236 2.138301 1.090579 1.757988 0.000000 11 C 4.071139 2.518553 1.522909 2.156391 2.157209 12 H 4.066946 2.778934 2.163545 3.064023 2.509518 13 H 4.851905 3.464141 2.161406 2.494055 2.493093 14 H 4.628033 2.781451 2.170226 2.512221 3.069755 15 O 2.194504 2.466236 3.767078 3.925949 4.105011 16 O 2.692766 2.793919 4.299765 4.702721 4.719653 17 H 2.264405 2.324990 3.808632 4.412335 4.170242 18 H 2.909771 1.093240 2.164822 2.505553 3.055840 19 O 1.953269 1.429978 2.455628 3.372150 2.716759 20 O 1.310667 2.243160 2.928683 3.825941 2.645106 11 12 13 14 15 11 C 0.000000 12 H 1.088752 0.000000 13 H 1.089011 1.764209 0.000000 14 H 1.091189 1.764167 1.763072 0.000000 15 O 4.965889 5.209415 5.865564 5.078092 0.000000 16 O 5.184377 5.193305 6.206809 5.187461 1.419733 17 H 4.562230 4.421000 5.599867 4.660263 1.921958 18 H 2.755234 3.101601 3.757311 2.569704 2.607068 19 O 2.981352 2.677927 3.974441 3.351534 2.972755 20 O 3.729810 3.388096 4.524489 4.382638 3.220185 16 17 18 19 20 16 O 0.000000 17 H 0.975940 0.000000 18 H 2.701074 2.408141 0.000000 19 O 2.716939 1.849594 2.015277 0.000000 20 O 3.224109 2.440562 3.157657 1.400400 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 0.889090 2.075928 0.409822 2 1 0 0.743595 2.637174 -0.515527 3 1 0 0.110004 2.359159 1.113174 4 1 0 1.854873 2.350034 0.829037 5 6 0 0.846421 0.597469 0.155594 6 1 0 0.687935 -0.103361 1.239878 7 6 0 -0.440158 -0.067175 -0.399461 8 6 0 -1.716474 0.689785 -0.080949 9 1 0 -1.654461 1.676192 -0.544308 10 1 0 -1.780874 0.840606 0.997230 11 6 0 -2.951936 -0.045754 -0.582811 12 1 0 -3.032873 -1.026803 -0.117652 13 1 0 -3.854260 0.517309 -0.348898 14 1 0 -2.914538 -0.186383 -1.664254 15 8 0 2.003885 0.253024 -0.479747 16 8 0 2.114075 -1.125022 -0.802993 17 1 0 1.349648 -1.550870 -0.370830 18 1 0 -0.352795 -0.252648 -1.473305 19 8 0 -0.396029 -1.360084 0.209865 20 8 0 -0.086669 -1.113159 1.553161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2029631 1.2174445 1.0078575 ********************************************************************** 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 -- -19.36125 -19.33539 -19.32438 -19.31093 -10.38448 Alpha occ. eigenvalues -- -10.37145 -10.30854 -10.30436 -10.28554 -1.27966 Alpha occ. eigenvalues -- -1.25190 -1.05675 -0.99420 -0.90830 -0.87195 Alpha occ. eigenvalues -- -0.80747 -0.74925 -0.69768 -0.66587 -0.62875 Alpha occ. eigenvalues -- -0.60459 -0.57695 -0.56384 -0.54788 -0.52260 Alpha occ. eigenvalues -- -0.52077 -0.51519 -0.51070 -0.48574 -0.47577 Alpha occ. eigenvalues -- -0.45520 -0.44620 -0.43880 -0.43185 -0.39528 Alpha occ. eigenvalues -- -0.35189 -0.31466 Alpha virt. eigenvalues -- 0.02521 0.03201 0.03731 0.04343 0.05311 Alpha virt. eigenvalues -- 0.05645 0.05896 0.06038 0.06303 0.07938 Alpha virt. eigenvalues -- 0.08177 0.08627 0.09913 0.10353 0.10855 Alpha virt. eigenvalues -- 0.11253 0.11707 0.12194 0.12430 0.12795 Alpha virt. eigenvalues -- 0.13077 0.13499 0.14336 0.14699 0.14958 Alpha virt. eigenvalues -- 0.15742 0.15795 0.16290 0.16881 0.17469 Alpha virt. eigenvalues -- 0.18364 0.19075 0.19629 0.20193 0.20534 Alpha virt. eigenvalues -- 0.21314 0.21505 0.22090 0.22385 0.22930 Alpha virt. eigenvalues -- 0.23027 0.23638 0.24297 0.25039 0.25487 Alpha virt. eigenvalues -- 0.25969 0.26357 0.26963 0.27324 0.27923 Alpha virt. eigenvalues -- 0.28226 0.28332 0.28810 0.29419 0.29933 Alpha virt. eigenvalues -- 0.30536 0.31556 0.31708 0.32378 0.32945 Alpha virt. eigenvalues -- 0.33387 0.33732 0.34038 0.35014 0.35613 Alpha virt. eigenvalues -- 0.36461 0.36675 0.37096 0.37395 0.37728 Alpha virt. eigenvalues -- 0.38601 0.38755 0.39321 0.39572 0.40012 Alpha virt. eigenvalues -- 0.40407 0.40962 0.41409 0.42240 0.42267 Alpha virt. eigenvalues -- 0.43094 0.43218 0.43903 0.44281 0.44951 Alpha virt. eigenvalues -- 0.45327 0.46160 0.46488 0.46604 0.47002 Alpha virt. eigenvalues -- 0.47128 0.48327 0.49461 0.49897 0.50230 Alpha virt. eigenvalues -- 0.50990 0.51214 0.51871 0.52560 0.52986 Alpha virt. eigenvalues -- 0.53178 0.53519 0.53787 0.55364 0.56326 Alpha virt. eigenvalues -- 0.56571 0.56781 0.57330 0.57699 0.58040 Alpha virt. eigenvalues -- 0.59045 0.59780 0.60135 0.60865 0.61472 Alpha virt. eigenvalues -- 0.62649 0.62897 0.63188 0.63402 0.65117 Alpha virt. eigenvalues -- 0.65804 0.66673 0.67549 0.68557 0.69946 Alpha virt. eigenvalues -- 0.71408 0.71707 0.72126 0.72557 0.73320 Alpha virt. eigenvalues -- 0.73836 0.74393 0.74787 0.75547 0.76563 Alpha virt. eigenvalues -- 0.77395 0.78530 0.78894 0.79378 0.80654 Alpha virt. eigenvalues -- 0.81507 0.82384 0.82955 0.83546 0.83944 Alpha virt. eigenvalues -- 0.84432 0.84814 0.85213 0.85635 0.86982 Alpha virt. eigenvalues -- 0.87444 0.87759 0.88092 0.89289 0.89348 Alpha virt. eigenvalues -- 0.89763 0.90628 0.90887 0.91296 0.91942 Alpha virt. eigenvalues -- 0.92368 0.94022 0.94473 0.95448 0.95499 Alpha virt. eigenvalues -- 0.96256 0.96903 0.97387 0.98105 0.98827 Alpha virt. eigenvalues -- 0.99905 1.00367 1.00709 1.01296 1.01739 Alpha virt. eigenvalues -- 1.02433 1.03122 1.04068 1.05095 1.06032 Alpha virt. eigenvalues -- 1.06334 1.06660 1.07421 1.07830 1.08749 Alpha virt. eigenvalues -- 1.09475 1.09932 1.10508 1.10830 1.11744 Alpha virt. eigenvalues -- 1.12518 1.13092 1.13531 1.14238 1.14868 Alpha virt. eigenvalues -- 1.15756 1.16681 1.17289 1.18436 1.20274 Alpha virt. eigenvalues -- 1.20559 1.20642 1.21779 1.22101 1.23301 Alpha virt. eigenvalues -- 1.24171 1.24706 1.25551 1.26126 1.26951 Alpha virt. eigenvalues -- 1.27530 1.29199 1.30004 1.30226 1.31160 Alpha virt. eigenvalues -- 1.31703 1.32375 1.33151 1.34649 1.35444 Alpha virt. eigenvalues -- 1.35959 1.36762 1.37312 1.38243 1.39569 Alpha virt. eigenvalues -- 1.39793 1.41041 1.41612 1.41931 1.42851 Alpha virt. eigenvalues -- 1.43343 1.44135 1.45406 1.47244 1.47589 Alpha virt. eigenvalues -- 1.48111 1.48965 1.50040 1.50450 1.51057 Alpha virt. eigenvalues -- 1.52032 1.52941 1.53550 1.53851 1.54853 Alpha virt. eigenvalues -- 1.55602 1.55776 1.56547 1.57747 1.58255 Alpha virt. eigenvalues -- 1.58364 1.59165 1.60386 1.60845 1.61618 Alpha virt. eigenvalues -- 1.62094 1.63531 1.64106 1.64997 1.65690 Alpha virt. eigenvalues -- 1.66559 1.67081 1.67429 1.68689 1.69680 Alpha virt. eigenvalues -- 1.70241 1.71071 1.71339 1.71966 1.73292 Alpha virt. eigenvalues -- 1.73805 1.74862 1.75034 1.76514 1.77556 Alpha virt. eigenvalues -- 1.78338 1.79241 1.79971 1.80165 1.81266 Alpha virt. eigenvalues -- 1.82109 1.83165 1.84036 1.85579 1.86286 Alpha virt. eigenvalues -- 1.87686 1.88233 1.89190 1.90253 1.91176 Alpha virt. eigenvalues -- 1.91280 1.93575 1.94525 1.95288 1.96516 Alpha virt. eigenvalues -- 1.97006 1.97665 1.98730 1.99327 2.01242 Alpha virt. eigenvalues -- 2.02352 2.03829 2.04856 2.06518 2.07130 Alpha virt. eigenvalues -- 2.08418 2.08861 2.09962 2.10583 2.10855 Alpha virt. eigenvalues -- 2.12675 2.12998 2.13997 2.14601 2.17197 Alpha virt. eigenvalues -- 2.18047 2.18850 2.19591 2.20020 2.20530 Alpha virt. eigenvalues -- 2.22593 2.23170 2.25180 2.25578 2.26117 Alpha virt. eigenvalues -- 2.27569 2.28662 2.30665 2.31783 2.33764 Alpha virt. eigenvalues -- 2.34460 2.36135 2.37054 2.37531 2.38872 Alpha virt. eigenvalues -- 2.39982 2.41719 2.42297 2.44782 2.45984 Alpha virt. eigenvalues -- 2.47442 2.48949 2.50497 2.52149 2.52844 Alpha virt. eigenvalues -- 2.53656 2.55875 2.58277 2.59735 2.60953 Alpha virt. eigenvalues -- 2.61775 2.63546 2.65653 2.66246 2.68144 Alpha virt. eigenvalues -- 2.71278 2.73416 2.74767 2.76590 2.78896 Alpha virt. eigenvalues -- 2.79980 2.81926 2.84106 2.84643 2.87632 Alpha virt. eigenvalues -- 2.89210 2.90094 2.92401 2.94874 2.96686 Alpha virt. eigenvalues -- 2.97567 3.00384 3.02132 3.02839 3.03596 Alpha virt. eigenvalues -- 3.06933 3.07682 3.10720 3.12281 3.15381 Alpha virt. eigenvalues -- 3.16821 3.17292 3.18678 3.20236 3.22202 Alpha virt. eigenvalues -- 3.25224 3.27264 3.28189 3.28797 3.29932 Alpha virt. eigenvalues -- 3.31524 3.32930 3.34051 3.34872 3.36528 Alpha virt. eigenvalues -- 3.37503 3.38532 3.41315 3.41637 3.42333 Alpha virt. eigenvalues -- 3.44454 3.45778 3.46481 3.46802 3.49577 Alpha virt. eigenvalues -- 3.50093 3.51209 3.52265 3.53697 3.54719 Alpha virt. eigenvalues -- 3.55314 3.57619 3.59263 3.60222 3.61652 Alpha virt. eigenvalues -- 3.63398 3.64053 3.65432 3.66057 3.68525 Alpha virt. eigenvalues -- 3.68573 3.70885 3.71042 3.72256 3.73224 Alpha virt. eigenvalues -- 3.74431 3.75895 3.76543 3.78725 3.80028 Alpha virt. eigenvalues -- 3.82927 3.83349 3.84744 3.85039 3.86803 Alpha virt. eigenvalues -- 3.89191 3.90023 3.92540 3.92969 3.95795 Alpha virt. eigenvalues -- 3.96168 3.96969 3.97383 3.98625 4.01166 Alpha virt. eigenvalues -- 4.03548 4.04539 4.05401 4.06477 4.07489 Alpha virt. eigenvalues -- 4.08229 4.08620 4.09992 4.11715 4.13595 Alpha virt. eigenvalues -- 4.14483 4.15372 4.16788 4.19862 4.20403 Alpha virt. eigenvalues -- 4.22173 4.24450 4.26054 4.26504 4.28076 Alpha virt. eigenvalues -- 4.29853 4.30924 4.32527 4.33657 4.34202 Alpha virt. eigenvalues -- 4.35952 4.38026 4.39665 4.40879 4.42973 Alpha virt. eigenvalues -- 4.43874 4.45605 4.46934 4.48350 4.50298 Alpha virt. eigenvalues -- 4.52166 4.53779 4.55770 4.58199 4.58273 Alpha virt. eigenvalues -- 4.59830 4.62071 4.63419 4.64323 4.65194 Alpha virt. eigenvalues -- 4.66212 4.67265 4.68187 4.70457 4.72623 Alpha virt. eigenvalues -- 4.74014 4.77322 4.77936 4.79097 4.82057 Alpha virt. eigenvalues -- 4.82928 4.83761 4.85022 4.85605 4.89101 Alpha virt. eigenvalues -- 4.90334 4.93709 4.94180 4.95409 4.96577 Alpha virt. eigenvalues -- 4.99415 5.02409 5.02637 5.03837 5.04871 Alpha virt. eigenvalues -- 5.07486 5.08413 5.09148 5.09889 5.11022 Alpha virt. eigenvalues -- 5.13801 5.15836 5.16587 5.18172 5.20095 Alpha virt. eigenvalues -- 5.20225 5.22830 5.23769 5.26498 5.26591 Alpha virt. eigenvalues -- 5.29295 5.33531 5.34999 5.35588 5.37220 Alpha virt. eigenvalues -- 5.40168 5.42040 5.43592 5.44635 5.45628 Alpha virt. eigenvalues -- 5.47468 5.51496 5.53872 5.55074 5.57803 Alpha virt. eigenvalues -- 5.62872 5.63738 5.67181 5.70260 5.73943 Alpha virt. eigenvalues -- 5.77952 5.81627 5.85666 5.86891 5.90779 Alpha virt. eigenvalues -- 5.92609 5.94970 5.96603 5.98116 6.00020 Alpha virt. eigenvalues -- 6.02724 6.05694 6.06059 6.10996 6.14138 Alpha virt. eigenvalues -- 6.17407 6.22143 6.24431 6.30626 6.32674 Alpha virt. eigenvalues -- 6.36664 6.44222 6.46119 6.49835 6.50959 Alpha virt. eigenvalues -- 6.53586 6.54245 6.56924 6.57513 6.61331 Alpha virt. eigenvalues -- 6.62299 6.65201 6.66868 6.67218 6.70089 Alpha virt. eigenvalues -- 6.71859 6.73939 6.75712 6.78325 6.85722 Alpha virt. eigenvalues -- 6.88926 6.91974 6.94037 6.95255 6.97293 Alpha virt. eigenvalues -- 6.99437 7.00436 7.02567 7.04787 7.06755 Alpha virt. eigenvalues -- 7.09753 7.11465 7.15256 7.15882 7.28123 Alpha virt. eigenvalues -- 7.30652 7.33962 7.42075 7.42857 7.46085 Alpha virt. eigenvalues -- 7.49054 7.54605 7.60648 7.61776 7.68999 Alpha virt. eigenvalues -- 7.88834 7.98088 8.02200 8.21742 8.39101 Alpha virt. eigenvalues -- 8.50406 14.32661 15.27573 15.52621 15.95080 Alpha virt. eigenvalues -- 17.16379 17.42776 18.13934 19.00427 19.34745 Beta occ. eigenvalues -- -19.35673 -19.33424 -19.32366 -19.29975 -10.37921 Beta occ. eigenvalues -- -10.37101 -10.30873 -10.30429 -10.28549 -1.27206 Beta occ. eigenvalues -- -1.24096 -1.05060 -0.97541 -0.90157 -0.86701 Beta occ. eigenvalues -- -0.80270 -0.74407 -0.69414 -0.65151 -0.61572 Beta occ. eigenvalues -- -0.59855 -0.56748 -0.55539 -0.54009 -0.51756 Beta occ. eigenvalues -- -0.51610 -0.50846 -0.49877 -0.48202 -0.47347 Beta occ. eigenvalues -- -0.44472 -0.44337 -0.42757 -0.42123 -0.36310 Beta occ. eigenvalues -- -0.33532 Beta virt. eigenvalues -- -0.06419 0.02618 0.03238 0.03817 0.04408 Beta virt. eigenvalues -- 0.05358 0.05750 0.05973 0.06124 0.06353 Beta virt. eigenvalues -- 0.08028 0.08300 0.08828 0.09980 0.10530 Beta virt. eigenvalues -- 0.10965 0.11336 0.11774 0.12274 0.12641 Beta virt. eigenvalues -- 0.12835 0.13347 0.13607 0.14401 0.14759 Beta virt. eigenvalues -- 0.15037 0.15815 0.15911 0.16333 0.17032 Beta virt. eigenvalues -- 0.17548 0.18621 0.19304 0.19814 0.20269 Beta virt. eigenvalues -- 0.20692 0.21544 0.21658 0.22206 0.22473 Beta virt. eigenvalues -- 0.22994 0.23347 0.23756 0.24479 0.25271 Beta virt. eigenvalues -- 0.25727 0.26106 0.26410 0.27143 0.27593 Beta virt. eigenvalues -- 0.28037 0.28350 0.28453 0.29134 0.29679 Beta virt. eigenvalues -- 0.30036 0.30624 0.31693 0.31850 0.32567 Beta virt. eigenvalues -- 0.33026 0.33502 0.33886 0.34122 0.35104 Beta virt. eigenvalues -- 0.35946 0.36667 0.36877 0.37203 0.37458 Beta virt. eigenvalues -- 0.37833 0.38681 0.38888 0.39382 0.39678 Beta virt. eigenvalues -- 0.40165 0.40480 0.41089 0.41463 0.42310 Beta virt. eigenvalues -- 0.42365 0.43247 0.43354 0.44059 0.44430 Beta virt. eigenvalues -- 0.45130 0.45406 0.46229 0.46602 0.46719 Beta virt. eigenvalues -- 0.47085 0.47254 0.48480 0.49659 0.49993 Beta virt. eigenvalues -- 0.50294 0.51033 0.51313 0.51946 0.52674 Beta virt. eigenvalues -- 0.53073 0.53337 0.53683 0.53856 0.55582 Beta virt. eigenvalues -- 0.56380 0.56628 0.56936 0.57387 0.57842 Beta virt. eigenvalues -- 0.58183 0.59137 0.59876 0.60245 0.60943 Beta virt. eigenvalues -- 0.61581 0.62756 0.63064 0.63317 0.63463 Beta virt. eigenvalues -- 0.65243 0.65851 0.66756 0.67635 0.68640 Beta virt. eigenvalues -- 0.70063 0.71528 0.71884 0.72187 0.72635 Beta virt. eigenvalues -- 0.73414 0.73891 0.74459 0.74858 0.75688 Beta virt. eigenvalues -- 0.76636 0.77543 0.78595 0.79015 0.79522 Beta virt. eigenvalues -- 0.80696 0.81632 0.82518 0.83002 0.83601 Beta virt. eigenvalues -- 0.84026 0.84525 0.84912 0.85291 0.85790 Beta virt. eigenvalues -- 0.87092 0.87538 0.87795 0.88156 0.89408 Beta virt. eigenvalues -- 0.89478 0.89852 0.90701 0.90978 0.91355 Beta virt. eigenvalues -- 0.91985 0.92477 0.94079 0.94576 0.95530 Beta virt. eigenvalues -- 0.95643 0.96334 0.97017 0.97504 0.98168 Beta virt. eigenvalues -- 0.98933 0.99992 1.00431 1.00793 1.01386 Beta virt. eigenvalues -- 1.02083 1.02507 1.03251 1.04179 1.05265 Beta virt. eigenvalues -- 1.06140 1.06424 1.06813 1.07639 1.07902 Beta virt. eigenvalues -- 1.08831 1.09543 1.09987 1.10595 1.10908 Beta virt. eigenvalues -- 1.11857 1.12577 1.13155 1.13592 1.14295 Beta virt. eigenvalues -- 1.15002 1.15824 1.16748 1.17360 1.18527 Beta virt. eigenvalues -- 1.20351 1.20625 1.20695 1.21876 1.22170 Beta virt. eigenvalues -- 1.23400 1.24218 1.24756 1.25657 1.26173 Beta virt. eigenvalues -- 1.27017 1.27581 1.29277 1.30086 1.30314 Beta virt. eigenvalues -- 1.31236 1.31837 1.32427 1.33317 1.34708 Beta virt. eigenvalues -- 1.35473 1.36060 1.36917 1.37405 1.38399 Beta virt. eigenvalues -- 1.39701 1.39852 1.41097 1.41687 1.41991 Beta virt. eigenvalues -- 1.42982 1.43429 1.44501 1.45595 1.47308 Beta virt. eigenvalues -- 1.47661 1.48228 1.49049 1.50102 1.50525 Beta virt. eigenvalues -- 1.51145 1.52111 1.53043 1.53633 1.53951 Beta virt. eigenvalues -- 1.54946 1.55690 1.55876 1.56656 1.57780 Beta virt. eigenvalues -- 1.58348 1.58440 1.59287 1.60477 1.61105 Beta virt. eigenvalues -- 1.61764 1.62222 1.63668 1.64226 1.65092 Beta virt. eigenvalues -- 1.65910 1.66675 1.67219 1.67553 1.68825 Beta virt. eigenvalues -- 1.69881 1.70392 1.71281 1.71482 1.72160 Beta virt. eigenvalues -- 1.73554 1.73965 1.74950 1.75205 1.76664 Beta virt. eigenvalues -- 1.77652 1.78488 1.79385 1.80089 1.80297 Beta virt. eigenvalues -- 1.81422 1.82183 1.83303 1.84196 1.85741 Beta virt. eigenvalues -- 1.86461 1.87863 1.88389 1.89315 1.90382 Beta virt. eigenvalues -- 1.91229 1.91578 1.93732 1.94701 1.95510 Beta virt. eigenvalues -- 1.96692 1.97283 1.97915 1.98935 1.99482 Beta virt. eigenvalues -- 2.01347 2.02512 2.03989 2.05207 2.06631 Beta virt. eigenvalues -- 2.07386 2.08561 2.08980 2.10059 2.10817 Beta virt. eigenvalues -- 2.10994 2.12806 2.13175 2.14136 2.14779 Beta virt. eigenvalues -- 2.17337 2.18195 2.19002 2.19668 2.20153 Beta virt. eigenvalues -- 2.20753 2.22890 2.23319 2.25540 2.25722 Beta virt. eigenvalues -- 2.26413 2.27746 2.28884 2.30866 2.32026 Beta virt. eigenvalues -- 2.33977 2.34766 2.36402 2.37328 2.37759 Beta virt. eigenvalues -- 2.39053 2.40213 2.42069 2.42610 2.45089 Beta virt. eigenvalues -- 2.46300 2.47662 2.49223 2.50777 2.52376 Beta virt. eigenvalues -- 2.53314 2.53920 2.56268 2.58503 2.60085 Beta virt. eigenvalues -- 2.61184 2.62111 2.63773 2.65984 2.66494 Beta virt. eigenvalues -- 2.68376 2.71504 2.73638 2.74955 2.76758 Beta virt. eigenvalues -- 2.79378 2.80234 2.82303 2.84313 2.84930 Beta virt. eigenvalues -- 2.87837 2.89576 2.90392 2.92693 2.95332 Beta virt. eigenvalues -- 2.97006 2.97884 3.00633 3.02308 3.03171 Beta virt. eigenvalues -- 3.04021 3.07381 3.08006 3.11111 3.12499 Beta virt. eigenvalues -- 3.15565 3.17091 3.17671 3.18835 3.20471 Beta virt. eigenvalues -- 3.22505 3.25422 3.27418 3.28517 3.29122 Beta virt. eigenvalues -- 3.30194 3.31782 3.33277 3.34327 3.35228 Beta virt. eigenvalues -- 3.36860 3.37758 3.38807 3.41560 3.41872 Beta virt. eigenvalues -- 3.42572 3.44742 3.46012 3.46653 3.47008 Beta virt. eigenvalues -- 3.49853 3.50341 3.51448 3.52528 3.53866 Beta virt. eigenvalues -- 3.54807 3.55471 3.57763 3.59547 3.60532 Beta virt. eigenvalues -- 3.61856 3.63522 3.64354 3.65581 3.66281 Beta virt. eigenvalues -- 3.68630 3.68824 3.71036 3.71366 3.72520 Beta virt. eigenvalues -- 3.73413 3.74625 3.76031 3.76699 3.78901 Beta virt. eigenvalues -- 3.80391 3.83172 3.83646 3.85015 3.85288 Beta virt. eigenvalues -- 3.87419 3.89433 3.90186 3.92753 3.93219 Beta virt. eigenvalues -- 3.96014 3.96701 3.97293 3.97750 3.98747 Beta virt. eigenvalues -- 4.01358 4.03766 4.04920 4.05775 4.06656 Beta virt. eigenvalues -- 4.07795 4.08403 4.09001 4.10227 4.11873 Beta virt. eigenvalues -- 4.13871 4.14644 4.15630 4.17056 4.20164 Beta virt. eigenvalues -- 4.20796 4.22493 4.24646 4.26415 4.26801 Beta virt. eigenvalues -- 4.28582 4.30041 4.31146 4.32751 4.33879 Beta virt. eigenvalues -- 4.34454 4.36447 4.38407 4.39969 4.41137 Beta virt. eigenvalues -- 4.43120 4.44099 4.45740 4.47068 4.48547 Beta virt. eigenvalues -- 4.50488 4.52420 4.54156 4.56143 4.58391 Beta virt. eigenvalues -- 4.58557 4.60272 4.62258 4.63533 4.64590 Beta virt. eigenvalues -- 4.65501 4.66455 4.67601 4.68438 4.70649 Beta virt. eigenvalues -- 4.72942 4.74188 4.77601 4.78067 4.79193 Beta virt. eigenvalues -- 4.82305 4.83095 4.83921 4.85149 4.85903 Beta virt. eigenvalues -- 4.89312 4.90479 4.93880 4.94435 4.95510 Beta virt. eigenvalues -- 4.96912 4.99520 5.02562 5.02843 5.04041 Beta virt. eigenvalues -- 5.04974 5.07594 5.08501 5.09414 5.10122 Beta virt. eigenvalues -- 5.11173 5.13953 5.15934 5.16803 5.18311 Beta virt. eigenvalues -- 5.20143 5.20381 5.23025 5.23887 5.26639 Beta virt. eigenvalues -- 5.26887 5.29481 5.33715 5.35184 5.35690 Beta virt. eigenvalues -- 5.37343 5.40321 5.42161 5.43882 5.44808 Beta virt. eigenvalues -- 5.45774 5.47671 5.51632 5.54089 5.55327 Beta virt. eigenvalues -- 5.57942 5.63117 5.63991 5.67352 5.70410 Beta virt. eigenvalues -- 5.74408 5.78451 5.81874 5.85778 5.87113 Beta virt. eigenvalues -- 5.91282 5.92923 5.95126 5.96905 5.98229 Beta virt. eigenvalues -- 6.00084 6.03018 6.06003 6.06410 6.11144 Beta virt. eigenvalues -- 6.14484 6.17883 6.22994 6.25171 6.30827 Beta virt. eigenvalues -- 6.33376 6.37308 6.44683 6.46677 6.50019 Beta virt. eigenvalues -- 6.51312 6.53755 6.54458 6.57015 6.58467 Beta virt. eigenvalues -- 6.61793 6.63817 6.65855 6.67197 6.68152 Beta virt. eigenvalues -- 6.70764 6.72583 6.75014 6.76970 6.78612 Beta virt. eigenvalues -- 6.86681 6.89639 6.92735 6.94526 6.96493 Beta virt. eigenvalues -- 6.98043 7.00248 7.01133 7.03829 7.05593 Beta virt. eigenvalues -- 7.08400 7.10781 7.12507 7.16123 7.17465 Beta virt. eigenvalues -- 7.29157 7.32072 7.34592 7.42755 7.43487 Beta virt. eigenvalues -- 7.47031 7.50135 7.55677 7.61143 7.62698 Beta virt. eigenvalues -- 7.70446 7.89676 7.99705 8.02564 8.22057 Beta virt. eigenvalues -- 8.39704 8.50681 14.34030 15.28011 15.53012 Beta virt. eigenvalues -- 15.95237 17.16692 17.42793 18.14089 19.00496 Beta virt. eigenvalues -- 19.35117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.616977 0.343343 0.369369 0.540611 -0.793403 -0.219418 2 H 0.343343 0.494843 -0.025654 -0.064994 0.046284 0.022976 3 H 0.369369 -0.025654 0.435119 -0.036740 -0.043670 0.004400 4 H 0.540611 -0.064994 -0.036740 0.577928 -0.157409 -0.069428 5 C -0.793403 0.046284 -0.043670 -0.157409 7.446572 0.297477 6 H -0.219418 0.022976 0.004400 -0.069428 0.297477 0.660022 7 C 0.119901 -0.032968 -0.014361 0.004315 -0.430213 -0.147670 8 C -0.002363 0.007412 0.014546 0.012915 0.104730 -0.071808 9 H 0.006532 -0.010828 -0.005613 0.008675 0.017539 -0.011544 10 H -0.007575 -0.009403 0.006952 -0.000226 -0.089705 -0.028413 11 C -0.002774 0.001992 -0.002272 -0.000030 0.015447 0.000042 12 H -0.000731 0.000427 -0.000629 0.000064 0.009361 0.001656 13 H 0.003774 0.000325 0.000411 0.000069 -0.004105 -0.002392 14 H -0.001129 0.000237 -0.000853 0.000028 0.001910 0.000015 15 O 0.018066 -0.006072 -0.003777 0.024263 -0.434500 0.042729 16 O -0.006048 -0.008811 0.004523 -0.005517 -0.132869 0.014727 17 H 0.022290 0.001823 0.000535 0.000158 0.055268 -0.000729 18 H -0.038364 -0.033979 0.019120 -0.004744 -0.400917 0.024729 19 O -0.018051 -0.003325 0.004735 -0.002243 0.098963 0.017620 20 O 0.011357 -0.001213 0.005878 -0.000022 -0.135665 0.081324 7 8 9 10 11 12 1 C 0.119901 -0.002363 0.006532 -0.007575 -0.002774 -0.000731 2 H -0.032968 0.007412 -0.010828 -0.009403 0.001992 0.000427 3 H -0.014361 0.014546 -0.005613 0.006952 -0.002272 -0.000629 4 H 0.004315 0.012915 0.008675 -0.000226 -0.000030 0.000064 5 C -0.430213 0.104730 0.017539 -0.089705 0.015447 0.009361 6 H -0.147670 -0.071808 -0.011544 -0.028413 0.000042 0.001656 7 C 6.550764 -0.294261 0.045949 -0.097168 0.051134 -0.021772 8 C -0.294261 6.139903 0.399108 0.374953 -0.093517 0.006655 9 H 0.045949 0.399108 0.529812 -0.155355 -0.007359 0.009365 10 H -0.097168 0.374953 -0.155355 0.700193 -0.080829 -0.016809 11 C 0.051134 -0.093517 -0.007359 -0.080829 6.115794 0.368957 12 H -0.021772 0.006655 0.009365 -0.016809 0.368957 0.359941 13 H -0.017742 -0.036415 -0.004170 0.004233 0.438665 -0.011293 14 H 0.005426 0.010006 0.004378 -0.010447 0.408383 0.017641 15 O 0.117026 -0.024410 0.001689 0.000546 -0.000938 -0.000309 16 O 0.060212 0.002180 0.000256 0.001102 0.000225 0.000253 17 H -0.024172 -0.001459 0.001815 -0.005237 0.002102 0.000409 18 H -0.124790 -0.154711 -0.076712 0.101900 -0.092773 -0.024325 19 O -0.352090 0.033677 -0.016925 0.017666 -0.013905 -0.006429 20 O -0.174641 -0.003225 -0.008507 0.053985 -0.002982 0.007371 13 14 15 16 17 18 1 C 0.003774 -0.001129 0.018066 -0.006048 0.022290 -0.038364 2 H 0.000325 0.000237 -0.006072 -0.008811 0.001823 -0.033979 3 H 0.000411 -0.000853 -0.003777 0.004523 0.000535 0.019120 4 H 0.000069 0.000028 0.024263 -0.005517 0.000158 -0.004744 5 C -0.004105 0.001910 -0.434500 -0.132869 0.055268 -0.400917 6 H -0.002392 0.000015 0.042729 0.014727 -0.000729 0.024729 7 C -0.017742 0.005426 0.117026 0.060212 -0.024172 -0.124790 8 C -0.036415 0.010006 -0.024410 0.002180 -0.001459 -0.154711 9 H -0.004170 0.004378 0.001689 0.000256 0.001815 -0.076712 10 H 0.004233 -0.010447 0.000546 0.001102 -0.005237 0.101900 11 C 0.438665 0.408383 -0.000938 0.000225 0.002102 -0.092773 12 H -0.011293 0.017641 -0.000309 0.000253 0.000409 -0.024325 13 H 0.387969 -0.008975 -0.000139 0.000096 0.000428 -0.004020 14 H -0.008975 0.370352 -0.000541 0.000961 0.000229 -0.041796 15 O -0.000139 -0.000541 8.920425 -0.306927 0.035848 0.063050 16 O 0.000096 0.000961 -0.306927 8.797933 0.078792 -0.006336 17 H 0.000428 0.000229 0.035848 0.078792 0.603478 -0.084170 18 H -0.004020 -0.041796 0.063050 -0.006336 -0.084170 1.363336 19 O 0.004332 -0.007484 0.028317 -0.030430 0.027422 -0.007030 20 O 0.001200 -0.001137 0.005458 0.007452 0.020539 0.020561 19 20 1 C -0.018051 0.011357 2 H -0.003325 -0.001213 3 H 0.004735 0.005878 4 H -0.002243 -0.000022 5 C 0.098963 -0.135665 6 H 0.017620 0.081324 7 C -0.352090 -0.174641 8 C 0.033677 -0.003225 9 H -0.016925 -0.008507 10 H 0.017666 0.053985 11 C -0.013905 -0.002982 12 H -0.006429 0.007371 13 H 0.004332 0.001200 14 H -0.007484 -0.001137 15 O 0.028317 0.005458 16 O -0.030430 0.007452 17 H 0.027422 0.020539 18 H -0.007030 0.020561 19 O 8.979683 -0.237943 20 O -0.237943 8.876902 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.006582 0.005116 -0.006388 0.007146 -0.049602 0.011977 2 H 0.005116 0.002097 0.003702 0.000905 -0.000805 -0.000959 3 H -0.006388 0.003702 -0.000441 -0.000697 0.005292 0.001823 4 H 0.007146 0.000905 -0.000697 0.003490 -0.014071 0.001362 5 C -0.049602 -0.000805 0.005292 -0.014071 0.726015 -0.027906 6 H 0.011977 -0.000959 0.001823 0.001362 -0.027906 -0.061222 7 C 0.021595 -0.000050 -0.001618 0.003017 -0.074946 0.017488 8 C -0.004345 0.000270 0.000051 -0.000686 0.016503 -0.000876 9 H 0.000251 -0.000194 0.001525 -0.000125 0.002241 -0.002955 10 H -0.002315 0.000274 -0.001365 0.000071 0.004890 -0.000186 11 C 0.000646 0.000070 -0.000042 -0.000062 -0.001700 -0.000062 12 H 0.000153 -0.000013 0.000012 -0.000005 -0.000866 0.000296 13 H -0.000056 0.000014 -0.000069 -0.000008 0.000279 0.000115 14 H 0.000156 -0.000060 -0.000047 0.000023 -0.001167 0.000221 15 O 0.010801 0.001711 0.000264 0.002274 -0.096517 0.006710 16 O 0.000572 0.000335 -0.000398 0.000283 0.003176 0.001755 17 H -0.000377 0.000003 0.000021 0.000004 0.012778 0.000885 18 H -0.006542 0.001637 -0.000419 -0.000471 0.026251 -0.002299 19 O -0.000575 0.000098 0.000036 -0.000268 0.008171 -0.003337 20 O 0.007513 0.000246 0.000638 0.000890 -0.107405 -0.033636 7 8 9 10 11 12 1 C 0.021595 -0.004345 0.000251 -0.002315 0.000646 0.000153 2 H -0.000050 0.000270 -0.000194 0.000274 0.000070 -0.000013 3 H -0.001618 0.000051 0.001525 -0.001365 -0.000042 0.000012 4 H 0.003017 -0.000686 -0.000125 0.000071 -0.000062 -0.000005 5 C -0.074946 0.016503 0.002241 0.004890 -0.001700 -0.000866 6 H 0.017488 -0.000876 -0.002955 -0.000186 -0.000062 0.000296 7 C 0.021038 -0.005341 -0.016685 0.006522 0.003559 -0.000829 8 C -0.005341 0.011155 0.000527 0.001204 -0.002532 0.001488 9 H -0.016685 0.000527 0.009939 0.004013 -0.005423 -0.000324 10 H 0.006522 0.001204 0.004013 -0.006020 -0.000404 0.000441 11 C 0.003559 -0.002532 -0.005423 -0.000404 0.007787 -0.000628 12 H -0.000829 0.001488 -0.000324 0.000441 -0.000628 -0.000420 13 H 0.000095 -0.000342 -0.000436 -0.000606 0.001199 -0.000021 14 H 0.001769 -0.001730 -0.002008 0.000467 0.000599 -0.000043 15 O 0.000854 0.000235 0.000228 -0.000090 -0.000211 -0.000014 16 O 0.004300 -0.001227 -0.000305 -0.000192 0.000213 0.000087 17 H -0.003449 0.000188 0.000033 -0.000045 0.000068 -0.000028 18 H 0.005924 0.002941 0.010134 -0.003534 -0.002081 0.000880 19 O 0.002425 -0.001554 -0.000377 -0.000292 0.000822 0.000322 20 O 0.021589 -0.005145 -0.000300 -0.002232 0.000490 -0.000333 13 14 15 16 17 18 1 C -0.000056 0.000156 0.010801 0.000572 -0.000377 -0.006542 2 H 0.000014 -0.000060 0.001711 0.000335 0.000003 0.001637 3 H -0.000069 -0.000047 0.000264 -0.000398 0.000021 -0.000419 4 H -0.000008 0.000023 0.002274 0.000283 0.000004 -0.000471 5 C 0.000279 -0.001167 -0.096517 0.003176 0.012778 0.026251 6 H 0.000115 0.000221 0.006710 0.001755 0.000885 -0.002299 7 C 0.000095 0.001769 0.000854 0.004300 -0.003449 0.005924 8 C -0.000342 -0.001730 0.000235 -0.001227 0.000188 0.002941 9 H -0.000436 -0.002008 0.000228 -0.000305 0.000033 0.010134 10 H -0.000606 0.000467 -0.000090 -0.000192 -0.000045 -0.003534 11 C 0.001199 0.000599 -0.000211 0.000213 0.000068 -0.002081 12 H -0.000021 -0.000043 -0.000014 0.000087 -0.000028 0.000880 13 H 0.001542 -0.000174 -0.000018 -0.000015 0.000020 -0.000778 14 H -0.000174 0.001686 -0.000109 0.000145 -0.000025 -0.000512 15 O -0.000018 -0.000109 0.231104 -0.017190 -0.004085 0.001836 16 O -0.000015 0.000145 -0.017190 0.033366 0.001280 -0.004583 17 H 0.000020 -0.000025 -0.004085 0.001280 -0.000368 0.000337 18 H -0.000778 -0.000512 0.001836 -0.004583 0.000337 -0.020428 19 O -0.000044 0.000809 0.000060 -0.003217 0.002065 -0.001626 20 O -0.000141 -0.000168 0.012144 0.000587 -0.003942 -0.002408 19 20 1 C -0.000575 0.007513 2 H 0.000098 0.000246 3 H 0.000036 0.000638 4 H -0.000268 0.000890 5 C 0.008171 -0.107405 6 H -0.003337 -0.033636 7 C 0.002425 0.021589 8 C -0.001554 -0.005145 9 H -0.000377 -0.000300 10 H -0.000292 -0.002232 11 C 0.000822 0.000490 12 H 0.000322 -0.000333 13 H -0.000044 -0.000141 14 H 0.000809 -0.000168 15 O 0.000060 0.012144 16 O -0.003217 0.000587 17 H 0.002065 -0.003942 18 H -0.001626 -0.002408 19 O 0.047996 -0.029112 20 O -0.029112 0.570199 Mulliken charges and spin densities: 1 2 1 C -0.962362 -0.010857 2 H 0.277586 0.014397 3 H 0.267982 0.001881 4 H 0.172327 0.003074 5 C 0.528904 0.430611 6 H 0.383683 -0.090806 7 C 0.777122 0.007256 8 C -0.423915 0.010781 9 H 0.271895 -0.000241 10 H 0.239635 0.000599 11 C -1.105364 0.002308 12 H 0.300195 0.000154 13 H 0.247749 0.000556 14 H 0.252796 -0.000168 15 O -0.479804 0.149987 16 O -0.471774 0.018973 17 H 0.264630 0.005364 18 H 0.501972 0.004257 19 O -0.516563 0.022401 20 O -0.526692 0.429474 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.244468 0.008495 5 C 0.912587 0.339805 7 C 1.279093 0.011513 8 C 0.087615 0.011138 11 C -0.304625 0.002850 15 O -0.479804 0.149987 16 O -0.207144 0.024337 19 O -0.516563 0.022401 20 O -0.526692 0.429474 Electronic spatial extent (au): = 1293.8862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8987 Y= 3.1266 Z= -0.7612 Tot= 3.7363 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7923 YY= -54.0371 ZZ= -57.0817 XY= 0.7364 XZ= 3.5683 YZ= 2.6686 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1553 YY= 2.5999 ZZ= -0.4446 XY= 0.7364 XZ= 3.5683 YZ= 2.6686 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.7401 YYY= -4.4641 ZZZ= -3.2417 XYY= 7.6592 XXY= 2.6085 XXZ= 7.8048 XZZ= 2.3583 YZZ= 2.4238 YYZ= -1.8384 XYZ= -0.7673 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -968.4669 YYYY= -451.3146 ZZZZ= -232.7654 XXXY= 5.8203 XXXZ= 0.5887 YYYX= -3.7014 YYYZ= 1.6556 ZZZX= -3.8529 ZZZY= 3.8971 XXYY= -232.0479 XXZZ= -200.3362 YYZZ= -119.3035 XXYZ= -2.1832 YYXZ= -1.8455 ZZXY= 1.6005 N-N= 5.180702938449D+02 E-N=-2.202474510603D+03 KE= 4.949758985684D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00593 -6.66912 -2.37971 -2.22458 2 H(1) 0.01095 48.95334 17.46777 16.32908 3 H(1) 0.00157 7.01696 2.50383 2.34061 4 H(1) 0.00265 11.83429 4.22277 3.94749 5 C(13) 0.04096 46.04626 16.43045 15.35938 6 H(1) -0.00691 -30.88464 -11.02041 -10.30201 7 C(13) -0.01427 -16.04374 -5.72480 -5.35161 8 C(13) 0.00108 1.20891 0.43137 0.40325 9 H(1) 0.00028 1.24217 0.44324 0.41434 10 H(1) -0.00019 -0.83299 -0.29723 -0.27786 11 C(13) 0.00131 1.46822 0.52390 0.48974 12 H(1) -0.00004 -0.17903 -0.06388 -0.05972 13 H(1) 0.00027 1.21349 0.43300 0.40478 14 H(1) 0.00008 0.34830 0.12428 0.11618 15 O(17) 0.02400 -14.55063 -5.19203 -4.85357 16 O(17) 0.01278 -7.74768 -2.76456 -2.58435 17 H(1) -0.00025 -1.12077 -0.39992 -0.37385 18 H(1) 0.00120 5.34207 1.90618 1.78192 19 O(17) 0.05157 -31.26089 -11.15466 -10.42751 20 O(17) 0.04515 -27.36766 -9.76546 -9.12887 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009785 0.014432 -0.004647 2 Atom -0.004779 0.007201 -0.002422 3 Atom -0.004215 0.008097 -0.003882 4 Atom -0.002672 0.007304 -0.004632 5 Atom -0.228541 -0.140316 0.368857 6 Atom -0.046855 0.040991 0.005864 7 Atom 0.013580 0.023941 -0.037521 8 Atom 0.012188 -0.005963 -0.006225 9 Atom 0.002740 0.000596 -0.003336 10 Atom 0.005020 -0.000816 -0.004205 11 Atom 0.006391 -0.002782 -0.003609 12 Atom 0.004200 -0.002283 -0.001917 13 Atom 0.002271 -0.000902 -0.001370 14 Atom 0.001572 -0.001849 0.000277 15 Atom -0.342441 -0.368420 0.710861 16 Atom 0.060665 -0.063277 0.002611 17 Atom -0.001916 0.003751 -0.001835 18 Atom -0.002575 -0.006150 0.008725 19 Atom 0.280903 -0.111596 -0.169307 20 Atom 0.733952 0.124087 -0.858039 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000811 -0.000505 -0.006585 2 Atom -0.000827 0.000396 -0.003567 3 Atom -0.004684 -0.001822 0.004609 4 Atom 0.006340 0.000697 0.003461 5 Atom -0.059914 0.139787 -0.266575 6 Atom 0.071665 -0.046115 -0.092553 7 Atom 0.066358 0.008449 0.004353 8 Atom -0.005444 -0.002877 -0.001252 9 Atom -0.004354 0.002147 -0.002032 10 Atom -0.005217 -0.001202 -0.000576 11 Atom 0.002635 0.002072 -0.000519 12 Atom 0.000595 0.002202 -0.000368 13 Atom -0.000927 0.000766 -0.000214 14 Atom 0.000067 0.002492 0.000008 15 Atom -0.045068 0.304167 -0.170186 16 Atom -0.059099 0.106763 -0.074420 17 Atom 0.000654 -0.009916 0.001232 18 Atom 0.004610 0.003734 0.002090 19 Atom 0.033131 -0.023541 -0.015571 20 Atom 1.358351 -0.403832 -0.330958 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0098 -1.320 -0.471 -0.440 0.9965 -0.0107 0.0834 1 C(13) Bbb -0.0067 -0.896 -0.320 -0.299 -0.0764 0.2995 0.9510 Bcc 0.0165 2.216 0.791 0.739 0.0351 0.9540 -0.2977 Baa -0.0049 -2.589 -0.924 -0.864 0.9933 0.0357 -0.1095 2 H(1) Bbb -0.0036 -1.915 -0.683 -0.639 0.0925 0.3189 0.9433 Bcc 0.0084 4.504 1.607 1.502 -0.0686 0.9471 -0.3135 Baa -0.0059 -3.164 -1.129 -1.055 0.8747 0.1396 0.4641 3 H(1) Bbb -0.0054 -2.861 -1.021 -0.954 -0.3741 -0.4143 0.8297 Bcc 0.0113 6.025 2.150 2.010 -0.3081 0.8994 0.3102 Baa -0.0064 -3.441 -1.228 -1.148 0.6465 -0.4526 0.6142 4 H(1) Bbb -0.0047 -2.496 -0.891 -0.832 -0.6390 0.1186 0.7600 Bcc 0.0111 5.936 2.118 1.980 0.4168 0.8838 0.2125 Baa -0.2597 -34.848 -12.435 -11.624 0.9795 0.0975 -0.1765 5 C(13) Bbb -0.2543 -34.130 -12.179 -11.385 -0.0199 0.9176 0.3970 Bcc 0.5140 68.978 24.613 23.009 0.2006 -0.3853 0.9007 Baa -0.0878 -46.846 -16.716 -15.626 0.8090 -0.5655 -0.1605 6 H(1) Bbb -0.0657 -35.029 -12.499 -11.685 0.4400 0.4015 0.8033 Bcc 0.1535 81.875 29.215 27.311 0.3898 0.7204 -0.5736 Baa -0.0488 -6.547 -2.336 -2.184 0.7154 -0.6353 -0.2910 7 C(13) Bbb -0.0372 -4.989 -1.780 -1.664 0.1669 -0.2491 0.9540 Bcc 0.0860 11.536 4.116 3.848 0.6785 0.7310 0.0722 Baa -0.0090 -1.210 -0.432 -0.403 0.2734 0.7401 0.6144 8 C(13) Bbb -0.0050 -0.668 -0.238 -0.223 -0.0668 -0.6226 0.7797 Bcc 0.0140 1.878 0.670 0.626 0.9596 -0.2542 -0.1208 Baa -0.0042 -2.254 -0.804 -0.752 -0.0972 0.3107 0.9455 9 H(1) Bbb -0.0028 -1.476 -0.527 -0.492 0.6518 0.7378 -0.1755 Bcc 0.0070 3.730 1.331 1.244 0.7522 -0.5992 0.2743 Baa -0.0052 -2.765 -0.986 -0.922 0.3634 0.5349 0.7628 10 H(1) Bbb -0.0029 -1.571 -0.560 -0.524 0.3489 0.6810 -0.6438 Bcc 0.0081 4.335 1.547 1.446 0.8638 -0.5001 -0.0609 Baa -0.0048 -0.638 -0.227 -0.213 -0.2791 0.5761 0.7682 11 C(13) Bbb -0.0027 -0.357 -0.128 -0.119 -0.0862 0.7817 -0.6176 Bcc 0.0074 0.995 0.355 0.332 0.9564 0.2386 0.1686 Baa -0.0030 -1.614 -0.576 -0.538 -0.2785 0.5968 0.7525 12 H(1) Bbb -0.0019 -1.022 -0.365 -0.341 0.1329 0.7999 -0.5852 Bcc 0.0049 2.635 0.940 0.879 0.9512 0.0630 0.3021 Baa -0.0015 -0.814 -0.291 -0.272 -0.1817 0.0665 0.9811 13 H(1) Bbb -0.0012 -0.615 -0.219 -0.205 0.2646 0.9642 -0.0164 Bcc 0.0027 1.429 0.510 0.477 0.9471 -0.2566 0.1928 Baa -0.0019 -0.990 -0.353 -0.330 -0.1105 0.9859 0.1256 14 H(1) Bbb -0.0016 -0.877 -0.313 -0.293 -0.6017 -0.1670 0.7811 Bcc 0.0035 1.867 0.666 0.623 0.7910 0.0107 0.6117 Baa -0.4240 30.679 10.947 10.233 0.9651 -0.0176 -0.2613 15 O(17) Bbb -0.3945 28.547 10.186 9.522 0.0551 0.9890 0.1371 Bcc 0.8185 -59.226 -21.133 -19.756 0.2560 -0.1467 0.9555 Baa -0.1126 8.150 2.908 2.719 -0.1043 0.7887 0.6059 16 O(17) Bbb -0.0652 4.716 1.683 1.573 0.6849 0.4987 -0.5312 Bcc 0.1778 -12.866 -4.591 -4.292 0.7211 -0.3596 0.5922 Baa -0.0119 -6.352 -2.266 -2.119 0.7048 -0.0849 0.7043 17 H(1) Bbb 0.0038 2.041 0.728 0.681 0.1282 0.9917 -0.0088 Bcc 0.0081 4.311 1.538 1.438 -0.6978 0.0965 0.7098 Baa -0.0093 -4.970 -1.774 -1.658 -0.5733 0.8190 0.0238 18 H(1) Bbb -0.0012 -0.661 -0.236 -0.220 0.7481 0.5350 -0.3926 Bcc 0.0106 5.631 2.009 1.878 0.3343 0.2073 0.9194 Baa -0.1737 12.572 4.486 4.193 0.0340 0.2258 0.9736 19 O(17) Bbb -0.1113 8.053 2.873 2.686 -0.0953 0.9704 -0.2218 Bcc 0.2850 -20.625 -7.359 -6.880 0.9949 0.0852 -0.0545 Baa -0.9665 69.938 24.956 23.329 -0.4708 0.7346 0.4886 20 O(17) Bbb -0.9528 68.943 24.600 22.997 0.4359 -0.2878 0.8527 Bcc 1.9193 -138.881 -49.556 -46.326 0.7670 0.6144 -0.1847 --------------------------------------------------------------------------------- 1\1\GINC-NODE221\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,0.8916672121,2.0773424475,0.3931828641\H,0.7441568629,2. 6330810871,-0.5351660707\H,0.1160040412,2.367123221,1.0976499959\H,1.8 597546077,2.3515239712,0.8069990728\C,0.8441155434,0.5974162729,0.1485 391321\H,0.687880642,-0.0960786698,1.237854353\C,-0.4463135735,-0.0672 992544,-0.3974163339\C,-1.7194029433,0.6950824867,-0.0789207485\H,-1.6 565311152,1.6783535407,-0.5487832857\H,-1.7793185615,0.852927996,0.998 5105251\C,-2.9587028444,-0.0403250751,-0.5714264019\H,-3.0404782246,-1 .0181763099,-0.099726536\H,-3.8586388006,0.5266255451,-0.3377030376\H, -2.9257742778,-0.187927132,-1.6520848204\O,1.9982479372,0.2458434588,- 0.4889563635\O,2.1035583201,-1.134520451,-0.803832875\H,1.3396484629,- 1.5555651073,-0.3660868977\H,-0.363511477,-0.2598301031,-1.4703789846\ O,-0.4033051416,-1.3564210627,0.2199600296\O,-0.0882056699,-1.10178786 17,1.5604803826\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8112709\S2 =0.759255\S2-1=0.\S2A=0.750044\RMSD=8.111e-09\RMSF=4.342e-06\Dipole=-0 .7448858,1.2301545,-0.3044716\Quadrupole=-1.5793316,1.9550877,-0.37575 61,0.581273,2.6593035,1.9602413\PG=C01 [X(C5H11O4)]\\@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 5 days 10 hours 4 minutes 25.7 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 06:54:50 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-14-ts023.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.8916672121,2.0773424475,0.3931828641 H,0,0.7441568629,2.6330810871,-0.5351660707 H,0,0.1160040412,2.367123221,1.0976499959 H,0,1.8597546077,2.3515239712,0.8069990728 C,0,0.8441155434,0.5974162729,0.1485391321 H,0,0.687880642,-0.0960786698,1.237854353 C,0,-0.4463135735,-0.0672992544,-0.3974163339 C,0,-1.7194029433,0.6950824867,-0.0789207485 H,0,-1.6565311152,1.6783535407,-0.5487832857 H,0,-1.7793185615,0.852927996,0.9985105251 C,0,-2.9587028444,-0.0403250751,-0.5714264019 H,0,-3.0404782246,-1.0181763099,-0.099726536 H,0,-3.8586388006,0.5266255451,-0.3377030376 H,0,-2.9257742778,-0.187927132,-1.6520848204 O,0,1.9982479372,0.2458434588,-0.4889563635 O,0,2.1035583201,-1.134520451,-0.803832875 H,0,1.3396484629,-1.5555651073,-0.3660868977 H,0,-0.363511477,-0.2598301031,-1.4703789846 O,0,-0.4033051416,-1.3564210627,0.2199600296 O,0,-0.0882056699,-1.1017878617,1.5604803826 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0872 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5008 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.3008 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5508 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.3646 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.3107 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.5177 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.0932 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.43 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0916 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0906 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5229 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.089 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0912 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4197 calculate D2E/DX2 analytically ! ! R19 R(16,17) 0.9759 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4004 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5937 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3796 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0384 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7374 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.2351 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.7988 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.1436 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 120.4253 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 107.6635 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 88.072 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 110.822 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 115.3959 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 133.3429 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 114.1289 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 110.9755 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 102.0861 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 110.9749 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 112.7973 calculate D2E/DX2 analytically ! ! A19 A(18,7,19) 105.2297 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 108.2908 calculate D2E/DX2 analytically ! ! A21 A(7,8,10) 109.033 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 111.8498 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 107.3401 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 110.0384 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 110.1625 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 110.7762 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 110.5898 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 111.1641 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.2117 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.0499 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.9332 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 114.636 calculate D2E/DX2 analytically ! ! A33 A(15,16,17) 105.1841 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 104.8404 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 92.1277 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -164.2403 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -62.2001 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,15) 72.9524 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -43.8502 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 58.19 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,15) -166.6575 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 75.9234 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 177.9636 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,15) -46.8839 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 134.1194 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) 11.6628 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,20) -104.8434 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) -25.549 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,18) 100.7351 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -147.5616 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 90.3187 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,18) -143.3972 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) -31.6939 calculate D2E/DX2 analytically ! ! D19 D(15,5,7,8) -157.488 calculate D2E/DX2 analytically ! ! D20 D(15,5,7,18) -31.204 calculate D2E/DX2 analytically ! ! D21 D(15,5,7,19) 80.4994 calculate D2E/DX2 analytically ! ! D22 D(1,5,15,16) -179.5178 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,16) 56.2596 calculate D2E/DX2 analytically ! ! D24 D(7,5,15,16) -41.8289 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) 14.6414 calculate D2E/DX2 analytically ! ! D26 D(5,7,8,9) 61.7023 calculate D2E/DX2 analytically ! ! D27 D(5,7,8,10) -54.7904 calculate D2E/DX2 analytically ! ! D28 D(5,7,8,11) -176.8745 calculate D2E/DX2 analytically ! ! D29 D(18,7,8,9) -64.5821 calculate D2E/DX2 analytically ! ! D30 D(18,7,8,10) 178.9252 calculate D2E/DX2 analytically ! ! D31 D(18,7,8,11) 56.8411 calculate D2E/DX2 analytically ! ! D32 D(19,7,8,9) 177.6235 calculate D2E/DX2 analytically ! ! D33 D(19,7,8,10) 61.1308 calculate D2E/DX2 analytically ! ! D34 D(19,7,8,11) -60.9533 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) 46.07 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -76.851 calculate D2E/DX2 analytically ! ! D37 D(18,7,19,20) 162.0276 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,12) 60.3538 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,13) -179.6726 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,14) -59.7949 calculate D2E/DX2 analytically ! ! D41 D(9,8,11,12) -179.2372 calculate D2E/DX2 analytically ! ! D42 D(9,8,11,13) -59.2637 calculate D2E/DX2 analytically ! ! D43 D(9,8,11,14) 60.6141 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,12) -61.0807 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,13) 58.8928 calculate D2E/DX2 analytically ! ! D46 D(10,8,11,14) 178.7706 calculate D2E/DX2 analytically ! ! D47 D(5,15,16,17) -7.5618 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) -35.1615 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 0.891667 2.077342 0.393183 2 1 0 0.744157 2.633081 -0.535166 3 1 0 0.116004 2.367123 1.097650 4 1 0 1.859755 2.351524 0.806999 5 6 0 0.844116 0.597416 0.148539 6 1 0 0.687881 -0.096079 1.237854 7 6 0 -0.446314 -0.067299 -0.397416 8 6 0 -1.719403 0.695082 -0.078921 9 1 0 -1.656531 1.678354 -0.548783 10 1 0 -1.779319 0.852928 0.998511 11 6 0 -2.958703 -0.040325 -0.571426 12 1 0 -3.040478 -1.018176 -0.099727 13 1 0 -3.858639 0.526626 -0.337703 14 1 0 -2.925774 -0.187927 -1.652085 15 8 0 1.998248 0.245843 -0.488956 16 8 0 2.103558 -1.134520 -0.803833 17 1 0 1.339648 -1.555565 -0.366087 18 1 0 -0.363511 -0.259830 -1.470379 19 8 0 -0.403305 -1.356421 0.219960 20 8 0 -0.088206 -1.101788 1.560480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091987 0.000000 3 H 1.087152 1.769576 0.000000 4 H 1.087940 1.767835 1.767877 0.000000 5 C 1.500764 2.149739 2.136076 2.131194 0.000000 6 H 2.340675 3.255009 2.532600 2.747669 1.300751 7 C 2.648533 2.954361 2.911673 3.552362 1.550845 8 C 2.991858 3.167511 2.747500 4.042156 2.575442 9 H 2.745871 2.583601 2.515358 3.828259 2.812102 10 H 2.999963 3.448048 2.427934 3.940218 2.769503 11 C 4.498926 4.567230 4.246816 5.553245 3.922562 12 H 5.028615 5.276813 4.780935 6.015755 4.214480 13 H 5.050181 5.065755 4.609279 6.110697 4.728355 14 H 4.887476 4.761721 4.831329 5.949554 4.251009 15 O 2.314536 2.696995 3.249614 2.476403 1.364561 16 O 3.635600 4.014346 4.452810 3.847951 2.343675 17 H 3.738341 4.234142 4.362031 4.112419 2.268418 18 H 3.242023 3.235813 3.704807 4.116860 2.194113 19 O 3.673920 4.219362 3.860674 4.383482 2.319189 20 O 3.525564 4.362775 3.505604 4.035796 2.397936 6 7 8 9 10 6 H 0.000000 7 C 1.990310 0.000000 8 C 2.855669 1.517703 0.000000 9 H 3.440487 2.129517 1.091579 0.000000 10 H 2.654236 2.138301 1.090579 1.757988 0.000000 11 C 4.071139 2.518553 1.522909 2.156391 2.157209 12 H 4.066946 2.778934 2.163545 3.064023 2.509518 13 H 4.851905 3.464141 2.161406 2.494055 2.493093 14 H 4.628033 2.781451 2.170226 2.512221 3.069755 15 O 2.194504 2.466236 3.767078 3.925949 4.105011 16 O 2.692766 2.793919 4.299765 4.702721 4.719653 17 H 2.264405 2.324990 3.808632 4.412335 4.170242 18 H 2.909771 1.093240 2.164822 2.505553 3.055840 19 O 1.953269 1.429978 2.455628 3.372150 2.716759 20 O 1.310667 2.243160 2.928683 3.825941 2.645106 11 12 13 14 15 11 C 0.000000 12 H 1.088752 0.000000 13 H 1.089011 1.764209 0.000000 14 H 1.091189 1.764167 1.763072 0.000000 15 O 4.965889 5.209415 5.865564 5.078092 0.000000 16 O 5.184377 5.193305 6.206809 5.187461 1.419733 17 H 4.562230 4.421000 5.599867 4.660263 1.921958 18 H 2.755234 3.101601 3.757311 2.569704 2.607068 19 O 2.981352 2.677927 3.974441 3.351534 2.972755 20 O 3.729810 3.388096 4.524489 4.382638 3.220185 16 17 18 19 20 16 O 0.000000 17 H 0.975940 0.000000 18 H 2.701074 2.408141 0.000000 19 O 2.716939 1.849594 2.015277 0.000000 20 O 3.224109 2.440562 3.157657 1.400400 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 0.889090 2.075928 0.409822 2 1 0 0.743595 2.637174 -0.515527 3 1 0 0.110004 2.359159 1.113174 4 1 0 1.854873 2.350034 0.829037 5 6 0 0.846421 0.597469 0.155594 6 1 0 0.687935 -0.103361 1.239878 7 6 0 -0.440158 -0.067175 -0.399461 8 6 0 -1.716474 0.689785 -0.080949 9 1 0 -1.654461 1.676192 -0.544308 10 1 0 -1.780874 0.840606 0.997230 11 6 0 -2.951936 -0.045754 -0.582811 12 1 0 -3.032873 -1.026803 -0.117652 13 1 0 -3.854260 0.517309 -0.348898 14 1 0 -2.914538 -0.186383 -1.664254 15 8 0 2.003885 0.253024 -0.479747 16 8 0 2.114075 -1.125022 -0.802993 17 1 0 1.349648 -1.550870 -0.370830 18 1 0 -0.352795 -0.252648 -1.473305 19 8 0 -0.396029 -1.360084 0.209865 20 8 0 -0.086669 -1.113159 1.553161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2029631 1.2174445 1.0078575 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 518.0826259039 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 = 518.0702938449 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.77D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.811270901 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.86006756D+02 **** Warning!!: The largest beta MO coefficient is 0.91453820D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 7.51D+01 2.98D+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= 1.42D+01 3.50D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.81D-01 1.23D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-02 1.19D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.66D-04 1.79D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.45D-06 1.40D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.12D-08 1.39D-05. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.70D-10 1.44D-06. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.58D-12 1.25D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.76D-14 1.19D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.00D-15 3.35D-09. 1 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 9.41D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 486 with 63 vectors. Isotropic polarizability for W= 0.000000 88.80 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 -- -19.36125 -19.33539 -19.32438 -19.31093 -10.38448 Alpha occ. eigenvalues -- -10.37145 -10.30854 -10.30436 -10.28554 -1.27966 Alpha occ. eigenvalues -- -1.25190 -1.05675 -0.99420 -0.90830 -0.87195 Alpha occ. eigenvalues -- -0.80747 -0.74925 -0.69768 -0.66587 -0.62875 Alpha occ. eigenvalues -- -0.60459 -0.57695 -0.56384 -0.54788 -0.52260 Alpha occ. eigenvalues -- -0.52077 -0.51519 -0.51070 -0.48574 -0.47577 Alpha occ. eigenvalues -- -0.45520 -0.44620 -0.43880 -0.43185 -0.39528 Alpha occ. eigenvalues -- -0.35189 -0.31466 Alpha virt. eigenvalues -- 0.02521 0.03201 0.03731 0.04343 0.05311 Alpha virt. eigenvalues -- 0.05645 0.05896 0.06038 0.06303 0.07938 Alpha virt. eigenvalues -- 0.08177 0.08627 0.09913 0.10353 0.10855 Alpha virt. eigenvalues -- 0.11253 0.11707 0.12194 0.12430 0.12795 Alpha virt. eigenvalues -- 0.13077 0.13499 0.14336 0.14699 0.14958 Alpha virt. eigenvalues -- 0.15742 0.15795 0.16290 0.16881 0.17469 Alpha virt. eigenvalues -- 0.18364 0.19075 0.19629 0.20193 0.20534 Alpha virt. eigenvalues -- 0.21314 0.21505 0.22090 0.22385 0.22930 Alpha virt. eigenvalues -- 0.23027 0.23638 0.24297 0.25039 0.25487 Alpha virt. eigenvalues -- 0.25969 0.26357 0.26963 0.27324 0.27923 Alpha virt. eigenvalues -- 0.28226 0.28332 0.28810 0.29419 0.29933 Alpha virt. eigenvalues -- 0.30536 0.31556 0.31708 0.32378 0.32945 Alpha virt. eigenvalues -- 0.33387 0.33732 0.34038 0.35014 0.35613 Alpha virt. eigenvalues -- 0.36461 0.36675 0.37096 0.37395 0.37728 Alpha virt. eigenvalues -- 0.38601 0.38755 0.39321 0.39572 0.40012 Alpha virt. eigenvalues -- 0.40407 0.40962 0.41409 0.42240 0.42267 Alpha virt. eigenvalues -- 0.43094 0.43218 0.43903 0.44281 0.44951 Alpha virt. eigenvalues -- 0.45327 0.46160 0.46488 0.46604 0.47002 Alpha virt. eigenvalues -- 0.47128 0.48327 0.49461 0.49897 0.50230 Alpha virt. eigenvalues -- 0.50990 0.51214 0.51871 0.52560 0.52986 Alpha virt. eigenvalues -- 0.53178 0.53519 0.53787 0.55364 0.56326 Alpha virt. eigenvalues -- 0.56571 0.56781 0.57330 0.57699 0.58040 Alpha virt. eigenvalues -- 0.59045 0.59780 0.60135 0.60865 0.61472 Alpha virt. eigenvalues -- 0.62649 0.62897 0.63188 0.63402 0.65117 Alpha virt. eigenvalues -- 0.65804 0.66673 0.67549 0.68557 0.69946 Alpha virt. eigenvalues -- 0.71408 0.71707 0.72126 0.72557 0.73320 Alpha virt. eigenvalues -- 0.73836 0.74393 0.74787 0.75547 0.76563 Alpha virt. eigenvalues -- 0.77395 0.78530 0.78894 0.79378 0.80654 Alpha virt. eigenvalues -- 0.81507 0.82384 0.82955 0.83546 0.83944 Alpha virt. eigenvalues -- 0.84432 0.84814 0.85213 0.85635 0.86982 Alpha virt. eigenvalues -- 0.87444 0.87759 0.88092 0.89289 0.89348 Alpha virt. eigenvalues -- 0.89763 0.90628 0.90887 0.91296 0.91942 Alpha virt. eigenvalues -- 0.92368 0.94022 0.94473 0.95448 0.95499 Alpha virt. eigenvalues -- 0.96256 0.96903 0.97387 0.98105 0.98827 Alpha virt. eigenvalues -- 0.99905 1.00367 1.00709 1.01296 1.01739 Alpha virt. eigenvalues -- 1.02433 1.03122 1.04068 1.05095 1.06032 Alpha virt. eigenvalues -- 1.06334 1.06660 1.07421 1.07830 1.08749 Alpha virt. eigenvalues -- 1.09475 1.09932 1.10508 1.10830 1.11744 Alpha virt. eigenvalues -- 1.12518 1.13092 1.13531 1.14238 1.14868 Alpha virt. eigenvalues -- 1.15756 1.16681 1.17289 1.18436 1.20274 Alpha virt. eigenvalues -- 1.20559 1.20642 1.21779 1.22101 1.23301 Alpha virt. eigenvalues -- 1.24171 1.24706 1.25551 1.26126 1.26951 Alpha virt. eigenvalues -- 1.27530 1.29199 1.30004 1.30226 1.31160 Alpha virt. eigenvalues -- 1.31703 1.32375 1.33151 1.34649 1.35444 Alpha virt. eigenvalues -- 1.35959 1.36762 1.37312 1.38243 1.39569 Alpha virt. eigenvalues -- 1.39793 1.41041 1.41612 1.41931 1.42851 Alpha virt. eigenvalues -- 1.43343 1.44135 1.45406 1.47244 1.47589 Alpha virt. eigenvalues -- 1.48111 1.48965 1.50040 1.50450 1.51057 Alpha virt. eigenvalues -- 1.52032 1.52941 1.53550 1.53851 1.54853 Alpha virt. eigenvalues -- 1.55602 1.55776 1.56547 1.57747 1.58255 Alpha virt. eigenvalues -- 1.58364 1.59165 1.60386 1.60845 1.61618 Alpha virt. eigenvalues -- 1.62094 1.63531 1.64106 1.64997 1.65690 Alpha virt. eigenvalues -- 1.66559 1.67081 1.67429 1.68689 1.69680 Alpha virt. eigenvalues -- 1.70241 1.71071 1.71339 1.71966 1.73292 Alpha virt. eigenvalues -- 1.73805 1.74862 1.75034 1.76514 1.77556 Alpha virt. eigenvalues -- 1.78338 1.79241 1.79971 1.80165 1.81266 Alpha virt. eigenvalues -- 1.82109 1.83165 1.84036 1.85579 1.86286 Alpha virt. eigenvalues -- 1.87686 1.88233 1.89190 1.90253 1.91176 Alpha virt. eigenvalues -- 1.91280 1.93575 1.94525 1.95288 1.96516 Alpha virt. eigenvalues -- 1.97006 1.97665 1.98730 1.99327 2.01242 Alpha virt. eigenvalues -- 2.02352 2.03829 2.04856 2.06518 2.07130 Alpha virt. eigenvalues -- 2.08418 2.08861 2.09962 2.10583 2.10855 Alpha virt. eigenvalues -- 2.12675 2.12998 2.13997 2.14601 2.17197 Alpha virt. eigenvalues -- 2.18047 2.18850 2.19591 2.20020 2.20530 Alpha virt. eigenvalues -- 2.22593 2.23170 2.25180 2.25578 2.26117 Alpha virt. eigenvalues -- 2.27569 2.28662 2.30665 2.31783 2.33764 Alpha virt. eigenvalues -- 2.34460 2.36135 2.37054 2.37531 2.38872 Alpha virt. eigenvalues -- 2.39982 2.41719 2.42297 2.44782 2.45984 Alpha virt. eigenvalues -- 2.47442 2.48949 2.50497 2.52149 2.52844 Alpha virt. eigenvalues -- 2.53656 2.55875 2.58277 2.59735 2.60953 Alpha virt. eigenvalues -- 2.61775 2.63546 2.65653 2.66246 2.68144 Alpha virt. eigenvalues -- 2.71278 2.73416 2.74767 2.76590 2.78896 Alpha virt. eigenvalues -- 2.79980 2.81926 2.84106 2.84643 2.87632 Alpha virt. eigenvalues -- 2.89210 2.90094 2.92401 2.94874 2.96686 Alpha virt. eigenvalues -- 2.97567 3.00384 3.02132 3.02839 3.03596 Alpha virt. eigenvalues -- 3.06933 3.07682 3.10720 3.12281 3.15381 Alpha virt. eigenvalues -- 3.16821 3.17292 3.18678 3.20236 3.22202 Alpha virt. eigenvalues -- 3.25224 3.27264 3.28189 3.28797 3.29932 Alpha virt. eigenvalues -- 3.31524 3.32930 3.34051 3.34872 3.36528 Alpha virt. eigenvalues -- 3.37503 3.38532 3.41315 3.41637 3.42333 Alpha virt. eigenvalues -- 3.44454 3.45778 3.46481 3.46802 3.49577 Alpha virt. eigenvalues -- 3.50093 3.51209 3.52265 3.53697 3.54719 Alpha virt. eigenvalues -- 3.55314 3.57619 3.59263 3.60222 3.61652 Alpha virt. eigenvalues -- 3.63398 3.64053 3.65432 3.66057 3.68525 Alpha virt. eigenvalues -- 3.68573 3.70885 3.71042 3.72256 3.73224 Alpha virt. eigenvalues -- 3.74431 3.75895 3.76543 3.78725 3.80028 Alpha virt. eigenvalues -- 3.82927 3.83349 3.84744 3.85039 3.86803 Alpha virt. eigenvalues -- 3.89191 3.90023 3.92540 3.92969 3.95795 Alpha virt. eigenvalues -- 3.96168 3.96969 3.97383 3.98625 4.01166 Alpha virt. eigenvalues -- 4.03548 4.04539 4.05401 4.06477 4.07489 Alpha virt. eigenvalues -- 4.08229 4.08620 4.09992 4.11715 4.13595 Alpha virt. eigenvalues -- 4.14483 4.15372 4.16788 4.19862 4.20403 Alpha virt. eigenvalues -- 4.22173 4.24450 4.26054 4.26504 4.28076 Alpha virt. eigenvalues -- 4.29853 4.30924 4.32527 4.33657 4.34202 Alpha virt. eigenvalues -- 4.35952 4.38026 4.39665 4.40879 4.42973 Alpha virt. eigenvalues -- 4.43874 4.45605 4.46934 4.48350 4.50298 Alpha virt. eigenvalues -- 4.52166 4.53779 4.55770 4.58199 4.58273 Alpha virt. eigenvalues -- 4.59830 4.62071 4.63419 4.64323 4.65194 Alpha virt. eigenvalues -- 4.66212 4.67265 4.68187 4.70457 4.72623 Alpha virt. eigenvalues -- 4.74014 4.77322 4.77936 4.79097 4.82057 Alpha virt. eigenvalues -- 4.82928 4.83761 4.85022 4.85605 4.89101 Alpha virt. eigenvalues -- 4.90334 4.93709 4.94180 4.95409 4.96577 Alpha virt. eigenvalues -- 4.99415 5.02409 5.02637 5.03837 5.04871 Alpha virt. eigenvalues -- 5.07486 5.08413 5.09148 5.09889 5.11022 Alpha virt. eigenvalues -- 5.13801 5.15836 5.16587 5.18172 5.20095 Alpha virt. eigenvalues -- 5.20225 5.22830 5.23769 5.26498 5.26591 Alpha virt. eigenvalues -- 5.29295 5.33531 5.34999 5.35588 5.37220 Alpha virt. eigenvalues -- 5.40168 5.42040 5.43592 5.44635 5.45628 Alpha virt. eigenvalues -- 5.47468 5.51496 5.53872 5.55074 5.57803 Alpha virt. eigenvalues -- 5.62872 5.63738 5.67181 5.70260 5.73943 Alpha virt. eigenvalues -- 5.77952 5.81627 5.85666 5.86891 5.90779 Alpha virt. eigenvalues -- 5.92609 5.94970 5.96603 5.98116 6.00020 Alpha virt. eigenvalues -- 6.02724 6.05694 6.06059 6.10996 6.14138 Alpha virt. eigenvalues -- 6.17407 6.22143 6.24431 6.30626 6.32674 Alpha virt. eigenvalues -- 6.36664 6.44222 6.46119 6.49835 6.50959 Alpha virt. eigenvalues -- 6.53586 6.54245 6.56924 6.57513 6.61331 Alpha virt. eigenvalues -- 6.62299 6.65201 6.66868 6.67218 6.70089 Alpha virt. eigenvalues -- 6.71859 6.73939 6.75712 6.78325 6.85722 Alpha virt. eigenvalues -- 6.88926 6.91974 6.94037 6.95255 6.97293 Alpha virt. eigenvalues -- 6.99437 7.00436 7.02567 7.04787 7.06755 Alpha virt. eigenvalues -- 7.09753 7.11465 7.15256 7.15882 7.28123 Alpha virt. eigenvalues -- 7.30652 7.33962 7.42075 7.42857 7.46085 Alpha virt. eigenvalues -- 7.49054 7.54605 7.60648 7.61776 7.68999 Alpha virt. eigenvalues -- 7.88834 7.98088 8.02200 8.21742 8.39101 Alpha virt. eigenvalues -- 8.50406 14.32661 15.27573 15.52621 15.95080 Alpha virt. eigenvalues -- 17.16379 17.42776 18.13934 19.00427 19.34745 Beta occ. eigenvalues -- -19.35673 -19.33424 -19.32366 -19.29975 -10.37921 Beta occ. eigenvalues -- -10.37101 -10.30873 -10.30429 -10.28549 -1.27206 Beta occ. eigenvalues -- -1.24096 -1.05060 -0.97541 -0.90157 -0.86701 Beta occ. eigenvalues -- -0.80270 -0.74407 -0.69414 -0.65151 -0.61572 Beta occ. eigenvalues -- -0.59855 -0.56748 -0.55539 -0.54009 -0.51756 Beta occ. eigenvalues -- -0.51610 -0.50846 -0.49877 -0.48202 -0.47347 Beta occ. eigenvalues -- -0.44472 -0.44337 -0.42757 -0.42123 -0.36310 Beta occ. eigenvalues -- -0.33532 Beta virt. eigenvalues -- -0.06419 0.02618 0.03238 0.03817 0.04408 Beta virt. eigenvalues -- 0.05358 0.05750 0.05973 0.06124 0.06353 Beta virt. eigenvalues -- 0.08028 0.08300 0.08828 0.09980 0.10530 Beta virt. eigenvalues -- 0.10965 0.11336 0.11774 0.12274 0.12641 Beta virt. eigenvalues -- 0.12835 0.13347 0.13607 0.14401 0.14759 Beta virt. eigenvalues -- 0.15037 0.15815 0.15911 0.16333 0.17032 Beta virt. eigenvalues -- 0.17548 0.18621 0.19304 0.19814 0.20269 Beta virt. eigenvalues -- 0.20692 0.21544 0.21658 0.22206 0.22473 Beta virt. eigenvalues -- 0.22994 0.23348 0.23756 0.24479 0.25271 Beta virt. eigenvalues -- 0.25727 0.26106 0.26410 0.27143 0.27593 Beta virt. eigenvalues -- 0.28037 0.28350 0.28453 0.29134 0.29679 Beta virt. eigenvalues -- 0.30036 0.30624 0.31693 0.31850 0.32567 Beta virt. eigenvalues -- 0.33026 0.33502 0.33886 0.34122 0.35104 Beta virt. eigenvalues -- 0.35946 0.36667 0.36877 0.37203 0.37458 Beta virt. eigenvalues -- 0.37833 0.38681 0.38888 0.39382 0.39678 Beta virt. eigenvalues -- 0.40165 0.40480 0.41089 0.41463 0.42310 Beta virt. eigenvalues -- 0.42365 0.43247 0.43354 0.44059 0.44430 Beta virt. eigenvalues -- 0.45130 0.45406 0.46229 0.46602 0.46719 Beta virt. eigenvalues -- 0.47085 0.47254 0.48480 0.49659 0.49993 Beta virt. eigenvalues -- 0.50294 0.51033 0.51313 0.51946 0.52674 Beta virt. eigenvalues -- 0.53073 0.53337 0.53683 0.53856 0.55582 Beta virt. eigenvalues -- 0.56380 0.56628 0.56936 0.57387 0.57842 Beta virt. eigenvalues -- 0.58183 0.59137 0.59876 0.60245 0.60943 Beta virt. eigenvalues -- 0.61581 0.62756 0.63064 0.63317 0.63463 Beta virt. eigenvalues -- 0.65243 0.65851 0.66756 0.67635 0.68640 Beta virt. eigenvalues -- 0.70063 0.71528 0.71884 0.72187 0.72635 Beta virt. eigenvalues -- 0.73414 0.73891 0.74459 0.74858 0.75688 Beta virt. eigenvalues -- 0.76636 0.77543 0.78595 0.79015 0.79522 Beta virt. eigenvalues -- 0.80696 0.81632 0.82518 0.83002 0.83601 Beta virt. eigenvalues -- 0.84026 0.84525 0.84913 0.85291 0.85790 Beta virt. eigenvalues -- 0.87092 0.87538 0.87795 0.88156 0.89408 Beta virt. eigenvalues -- 0.89478 0.89852 0.90701 0.90978 0.91355 Beta virt. eigenvalues -- 0.91985 0.92477 0.94079 0.94576 0.95530 Beta virt. eigenvalues -- 0.95643 0.96334 0.97017 0.97504 0.98168 Beta virt. eigenvalues -- 0.98933 0.99992 1.00431 1.00793 1.01386 Beta virt. eigenvalues -- 1.02083 1.02507 1.03251 1.04179 1.05265 Beta virt. eigenvalues -- 1.06140 1.06424 1.06813 1.07639 1.07902 Beta virt. eigenvalues -- 1.08831 1.09543 1.09987 1.10595 1.10908 Beta virt. eigenvalues -- 1.11857 1.12577 1.13155 1.13592 1.14295 Beta virt. eigenvalues -- 1.15002 1.15824 1.16748 1.17360 1.18527 Beta virt. eigenvalues -- 1.20351 1.20625 1.20695 1.21876 1.22170 Beta virt. eigenvalues -- 1.23400 1.24218 1.24756 1.25657 1.26173 Beta virt. eigenvalues -- 1.27017 1.27581 1.29277 1.30086 1.30314 Beta virt. eigenvalues -- 1.31236 1.31837 1.32427 1.33317 1.34708 Beta virt. eigenvalues -- 1.35473 1.36060 1.36917 1.37405 1.38399 Beta virt. eigenvalues -- 1.39701 1.39852 1.41097 1.41687 1.41991 Beta virt. eigenvalues -- 1.42982 1.43429 1.44501 1.45595 1.47308 Beta virt. eigenvalues -- 1.47661 1.48228 1.49049 1.50102 1.50525 Beta virt. eigenvalues -- 1.51145 1.52111 1.53043 1.53633 1.53951 Beta virt. eigenvalues -- 1.54946 1.55690 1.55876 1.56656 1.57780 Beta virt. eigenvalues -- 1.58348 1.58440 1.59287 1.60477 1.61105 Beta virt. eigenvalues -- 1.61764 1.62222 1.63668 1.64226 1.65092 Beta virt. eigenvalues -- 1.65910 1.66675 1.67219 1.67553 1.68825 Beta virt. eigenvalues -- 1.69881 1.70392 1.71281 1.71482 1.72160 Beta virt. eigenvalues -- 1.73554 1.73965 1.74950 1.75205 1.76664 Beta virt. eigenvalues -- 1.77652 1.78488 1.79385 1.80089 1.80297 Beta virt. eigenvalues -- 1.81422 1.82183 1.83303 1.84196 1.85741 Beta virt. eigenvalues -- 1.86461 1.87863 1.88389 1.89315 1.90382 Beta virt. eigenvalues -- 1.91229 1.91578 1.93732 1.94701 1.95510 Beta virt. eigenvalues -- 1.96692 1.97283 1.97915 1.98935 1.99482 Beta virt. eigenvalues -- 2.01347 2.02512 2.03989 2.05207 2.06631 Beta virt. eigenvalues -- 2.07386 2.08561 2.08980 2.10059 2.10817 Beta virt. eigenvalues -- 2.10994 2.12806 2.13175 2.14136 2.14779 Beta virt. eigenvalues -- 2.17337 2.18195 2.19002 2.19668 2.20153 Beta virt. eigenvalues -- 2.20753 2.22890 2.23319 2.25540 2.25722 Beta virt. eigenvalues -- 2.26413 2.27746 2.28884 2.30866 2.32026 Beta virt. eigenvalues -- 2.33977 2.34766 2.36402 2.37328 2.37759 Beta virt. eigenvalues -- 2.39053 2.40213 2.42069 2.42610 2.45089 Beta virt. eigenvalues -- 2.46300 2.47662 2.49223 2.50777 2.52376 Beta virt. eigenvalues -- 2.53314 2.53920 2.56268 2.58503 2.60085 Beta virt. eigenvalues -- 2.61184 2.62111 2.63773 2.65984 2.66494 Beta virt. eigenvalues -- 2.68376 2.71504 2.73638 2.74955 2.76758 Beta virt. eigenvalues -- 2.79378 2.80234 2.82303 2.84313 2.84930 Beta virt. eigenvalues -- 2.87837 2.89576 2.90392 2.92693 2.95332 Beta virt. eigenvalues -- 2.97006 2.97884 3.00633 3.02308 3.03171 Beta virt. eigenvalues -- 3.04021 3.07381 3.08006 3.11111 3.12499 Beta virt. eigenvalues -- 3.15565 3.17091 3.17671 3.18835 3.20471 Beta virt. eigenvalues -- 3.22505 3.25422 3.27418 3.28517 3.29122 Beta virt. eigenvalues -- 3.30194 3.31782 3.33277 3.34327 3.35228 Beta virt. eigenvalues -- 3.36860 3.37758 3.38807 3.41560 3.41872 Beta virt. eigenvalues -- 3.42572 3.44742 3.46012 3.46653 3.47008 Beta virt. eigenvalues -- 3.49853 3.50341 3.51448 3.52528 3.53866 Beta virt. eigenvalues -- 3.54807 3.55471 3.57763 3.59547 3.60532 Beta virt. eigenvalues -- 3.61856 3.63522 3.64354 3.65581 3.66281 Beta virt. eigenvalues -- 3.68630 3.68824 3.71036 3.71366 3.72520 Beta virt. eigenvalues -- 3.73413 3.74625 3.76031 3.76699 3.78901 Beta virt. eigenvalues -- 3.80391 3.83172 3.83646 3.85015 3.85288 Beta virt. eigenvalues -- 3.87419 3.89433 3.90186 3.92753 3.93219 Beta virt. eigenvalues -- 3.96014 3.96701 3.97293 3.97750 3.98747 Beta virt. eigenvalues -- 4.01358 4.03766 4.04920 4.05775 4.06656 Beta virt. eigenvalues -- 4.07795 4.08403 4.09001 4.10227 4.11873 Beta virt. eigenvalues -- 4.13871 4.14644 4.15630 4.17056 4.20164 Beta virt. eigenvalues -- 4.20796 4.22493 4.24646 4.26415 4.26801 Beta virt. eigenvalues -- 4.28582 4.30041 4.31146 4.32751 4.33879 Beta virt. eigenvalues -- 4.34454 4.36447 4.38407 4.39969 4.41137 Beta virt. eigenvalues -- 4.43120 4.44099 4.45740 4.47068 4.48547 Beta virt. eigenvalues -- 4.50488 4.52420 4.54156 4.56143 4.58391 Beta virt. eigenvalues -- 4.58557 4.60272 4.62258 4.63533 4.64590 Beta virt. eigenvalues -- 4.65501 4.66455 4.67601 4.68438 4.70649 Beta virt. eigenvalues -- 4.72942 4.74188 4.77601 4.78067 4.79193 Beta virt. eigenvalues -- 4.82305 4.83095 4.83921 4.85149 4.85903 Beta virt. eigenvalues -- 4.89312 4.90479 4.93880 4.94435 4.95510 Beta virt. eigenvalues -- 4.96912 4.99520 5.02562 5.02843 5.04041 Beta virt. eigenvalues -- 5.04974 5.07594 5.08501 5.09414 5.10122 Beta virt. eigenvalues -- 5.11173 5.13953 5.15934 5.16803 5.18311 Beta virt. eigenvalues -- 5.20143 5.20381 5.23025 5.23887 5.26639 Beta virt. eigenvalues -- 5.26887 5.29481 5.33715 5.35184 5.35690 Beta virt. eigenvalues -- 5.37343 5.40321 5.42161 5.43882 5.44808 Beta virt. eigenvalues -- 5.45774 5.47671 5.51632 5.54089 5.55327 Beta virt. eigenvalues -- 5.57942 5.63117 5.63991 5.67352 5.70410 Beta virt. eigenvalues -- 5.74408 5.78451 5.81874 5.85778 5.87113 Beta virt. eigenvalues -- 5.91282 5.92923 5.95126 5.96905 5.98229 Beta virt. eigenvalues -- 6.00084 6.03018 6.06003 6.06410 6.11144 Beta virt. eigenvalues -- 6.14484 6.17883 6.22994 6.25171 6.30827 Beta virt. eigenvalues -- 6.33376 6.37308 6.44683 6.46677 6.50019 Beta virt. eigenvalues -- 6.51312 6.53755 6.54458 6.57015 6.58467 Beta virt. eigenvalues -- 6.61793 6.63817 6.65856 6.67197 6.68152 Beta virt. eigenvalues -- 6.70764 6.72583 6.75014 6.76970 6.78612 Beta virt. eigenvalues -- 6.86681 6.89639 6.92735 6.94526 6.96493 Beta virt. eigenvalues -- 6.98043 7.00248 7.01133 7.03829 7.05593 Beta virt. eigenvalues -- 7.08400 7.10781 7.12507 7.16123 7.17465 Beta virt. eigenvalues -- 7.29157 7.32072 7.34592 7.42755 7.43487 Beta virt. eigenvalues -- 7.47031 7.50135 7.55677 7.61143 7.62698 Beta virt. eigenvalues -- 7.70446 7.89676 7.99705 8.02564 8.22056 Beta virt. eigenvalues -- 8.39704 8.50681 14.34030 15.28011 15.53012 Beta virt. eigenvalues -- 15.95237 17.16692 17.42793 18.14089 19.00496 Beta virt. eigenvalues -- 19.35117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.616977 0.343343 0.369369 0.540611 -0.793403 -0.219418 2 H 0.343343 0.494843 -0.025654 -0.064994 0.046284 0.022976 3 H 0.369369 -0.025654 0.435119 -0.036740 -0.043670 0.004400 4 H 0.540611 -0.064994 -0.036740 0.577928 -0.157409 -0.069428 5 C -0.793403 0.046284 -0.043670 -0.157409 7.446571 0.297478 6 H -0.219418 0.022976 0.004400 -0.069428 0.297478 0.660022 7 C 0.119901 -0.032968 -0.014361 0.004315 -0.430213 -0.147670 8 C -0.002363 0.007412 0.014546 0.012915 0.104730 -0.071807 9 H 0.006532 -0.010828 -0.005613 0.008675 0.017539 -0.011544 10 H -0.007575 -0.009403 0.006952 -0.000226 -0.089705 -0.028413 11 C -0.002774 0.001992 -0.002272 -0.000030 0.015447 0.000042 12 H -0.000731 0.000427 -0.000629 0.000064 0.009361 0.001656 13 H 0.003774 0.000325 0.000411 0.000069 -0.004105 -0.002392 14 H -0.001129 0.000237 -0.000853 0.000028 0.001910 0.000015 15 O 0.018066 -0.006072 -0.003777 0.024263 -0.434500 0.042729 16 O -0.006048 -0.008811 0.004523 -0.005517 -0.132869 0.014727 17 H 0.022290 0.001823 0.000535 0.000158 0.055268 -0.000729 18 H -0.038364 -0.033979 0.019120 -0.004744 -0.400917 0.024729 19 O -0.018051 -0.003325 0.004735 -0.002243 0.098963 0.017620 20 O 0.011357 -0.001213 0.005878 -0.000022 -0.135665 0.081323 7 8 9 10 11 12 1 C 0.119901 -0.002363 0.006532 -0.007575 -0.002774 -0.000731 2 H -0.032968 0.007412 -0.010828 -0.009403 0.001992 0.000427 3 H -0.014361 0.014546 -0.005613 0.006952 -0.002272 -0.000629 4 H 0.004315 0.012915 0.008675 -0.000226 -0.000030 0.000064 5 C -0.430213 0.104730 0.017539 -0.089705 0.015447 0.009361 6 H -0.147670 -0.071807 -0.011544 -0.028413 0.000042 0.001656 7 C 6.550764 -0.294260 0.045949 -0.097168 0.051134 -0.021772 8 C -0.294260 6.139902 0.399108 0.374953 -0.093517 0.006655 9 H 0.045949 0.399108 0.529812 -0.155355 -0.007359 0.009365 10 H -0.097168 0.374953 -0.155355 0.700193 -0.080829 -0.016809 11 C 0.051134 -0.093517 -0.007359 -0.080829 6.115794 0.368957 12 H -0.021772 0.006655 0.009365 -0.016809 0.368957 0.359941 13 H -0.017742 -0.036415 -0.004170 0.004233 0.438665 -0.011293 14 H 0.005426 0.010006 0.004378 -0.010447 0.408383 0.017641 15 O 0.117026 -0.024410 0.001689 0.000546 -0.000938 -0.000309 16 O 0.060212 0.002180 0.000256 0.001102 0.000225 0.000253 17 H -0.024172 -0.001459 0.001815 -0.005237 0.002102 0.000409 18 H -0.124791 -0.154711 -0.076712 0.101900 -0.092773 -0.024325 19 O -0.352090 0.033677 -0.016925 0.017666 -0.013905 -0.006429 20 O -0.174641 -0.003225 -0.008507 0.053985 -0.002982 0.007371 13 14 15 16 17 18 1 C 0.003774 -0.001129 0.018066 -0.006048 0.022290 -0.038364 2 H 0.000325 0.000237 -0.006072 -0.008811 0.001823 -0.033979 3 H 0.000411 -0.000853 -0.003777 0.004523 0.000535 0.019120 4 H 0.000069 0.000028 0.024263 -0.005517 0.000158 -0.004744 5 C -0.004105 0.001910 -0.434500 -0.132869 0.055268 -0.400917 6 H -0.002392 0.000015 0.042729 0.014727 -0.000729 0.024729 7 C -0.017742 0.005426 0.117026 0.060212 -0.024172 -0.124791 8 C -0.036415 0.010006 -0.024410 0.002180 -0.001459 -0.154711 9 H -0.004170 0.004378 0.001689 0.000256 0.001815 -0.076712 10 H 0.004233 -0.010447 0.000546 0.001102 -0.005237 0.101900 11 C 0.438665 0.408383 -0.000938 0.000225 0.002102 -0.092773 12 H -0.011293 0.017641 -0.000309 0.000253 0.000409 -0.024325 13 H 0.387969 -0.008975 -0.000139 0.000096 0.000428 -0.004020 14 H -0.008975 0.370352 -0.000541 0.000961 0.000229 -0.041796 15 O -0.000139 -0.000541 8.920424 -0.306927 0.035848 0.063050 16 O 0.000096 0.000961 -0.306927 8.797934 0.078792 -0.006336 17 H 0.000428 0.000229 0.035848 0.078792 0.603478 -0.084170 18 H -0.004020 -0.041796 0.063050 -0.006336 -0.084170 1.363337 19 O 0.004332 -0.007484 0.028317 -0.030430 0.027422 -0.007030 20 O 0.001200 -0.001137 0.005458 0.007452 0.020539 0.020561 19 20 1 C -0.018051 0.011357 2 H -0.003325 -0.001213 3 H 0.004735 0.005878 4 H -0.002243 -0.000022 5 C 0.098963 -0.135665 6 H 0.017620 0.081323 7 C -0.352090 -0.174641 8 C 0.033677 -0.003225 9 H -0.016925 -0.008507 10 H 0.017666 0.053985 11 C -0.013905 -0.002982 12 H -0.006429 0.007371 13 H 0.004332 0.001200 14 H -0.007484 -0.001137 15 O 0.028317 0.005458 16 O -0.030430 0.007452 17 H 0.027422 0.020539 18 H -0.007030 0.020561 19 O 8.979684 -0.237943 20 O -0.237943 8.876903 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.006582 0.005116 -0.006388 0.007146 -0.049602 0.011977 2 H 0.005116 0.002097 0.003702 0.000905 -0.000805 -0.000959 3 H -0.006388 0.003702 -0.000442 -0.000697 0.005292 0.001823 4 H 0.007146 0.000905 -0.000697 0.003490 -0.014071 0.001362 5 C -0.049602 -0.000805 0.005292 -0.014071 0.726015 -0.027906 6 H 0.011977 -0.000959 0.001823 0.001362 -0.027906 -0.061222 7 C 0.021595 -0.000050 -0.001618 0.003017 -0.074946 0.017488 8 C -0.004345 0.000270 0.000051 -0.000686 0.016503 -0.000876 9 H 0.000251 -0.000194 0.001525 -0.000124 0.002241 -0.002955 10 H -0.002315 0.000274 -0.001365 0.000071 0.004890 -0.000186 11 C 0.000646 0.000070 -0.000042 -0.000062 -0.001700 -0.000062 12 H 0.000153 -0.000013 0.000012 -0.000005 -0.000866 0.000296 13 H -0.000056 0.000014 -0.000069 -0.000008 0.000279 0.000115 14 H 0.000156 -0.000060 -0.000047 0.000023 -0.001167 0.000221 15 O 0.010801 0.001711 0.000264 0.002274 -0.096517 0.006710 16 O 0.000572 0.000335 -0.000398 0.000283 0.003176 0.001755 17 H -0.000377 0.000003 0.000021 0.000004 0.012778 0.000885 18 H -0.006542 0.001637 -0.000419 -0.000471 0.026251 -0.002299 19 O -0.000575 0.000098 0.000036 -0.000268 0.008171 -0.003337 20 O 0.007513 0.000246 0.000638 0.000890 -0.107405 -0.033636 7 8 9 10 11 12 1 C 0.021595 -0.004345 0.000251 -0.002315 0.000646 0.000153 2 H -0.000050 0.000270 -0.000194 0.000274 0.000070 -0.000013 3 H -0.001618 0.000051 0.001525 -0.001365 -0.000042 0.000012 4 H 0.003017 -0.000686 -0.000124 0.000071 -0.000062 -0.000005 5 C -0.074946 0.016503 0.002241 0.004890 -0.001700 -0.000866 6 H 0.017488 -0.000876 -0.002955 -0.000186 -0.000062 0.000296 7 C 0.021038 -0.005341 -0.016685 0.006522 0.003559 -0.000829 8 C -0.005341 0.011155 0.000528 0.001204 -0.002532 0.001488 9 H -0.016685 0.000528 0.009939 0.004013 -0.005423 -0.000324 10 H 0.006522 0.001204 0.004013 -0.006020 -0.000404 0.000441 11 C 0.003559 -0.002532 -0.005423 -0.000404 0.007787 -0.000628 12 H -0.000829 0.001488 -0.000324 0.000441 -0.000628 -0.000420 13 H 0.000095 -0.000342 -0.000436 -0.000606 0.001199 -0.000021 14 H 0.001769 -0.001730 -0.002008 0.000467 0.000599 -0.000043 15 O 0.000854 0.000235 0.000228 -0.000090 -0.000211 -0.000014 16 O 0.004300 -0.001227 -0.000305 -0.000192 0.000213 0.000087 17 H -0.003449 0.000188 0.000033 -0.000045 0.000068 -0.000028 18 H 0.005924 0.002941 0.010134 -0.003534 -0.002081 0.000880 19 O 0.002425 -0.001554 -0.000377 -0.000292 0.000822 0.000322 20 O 0.021590 -0.005145 -0.000300 -0.002232 0.000490 -0.000333 13 14 15 16 17 18 1 C -0.000056 0.000156 0.010801 0.000572 -0.000377 -0.006542 2 H 0.000014 -0.000060 0.001711 0.000335 0.000003 0.001637 3 H -0.000069 -0.000047 0.000264 -0.000398 0.000021 -0.000419 4 H -0.000008 0.000023 0.002274 0.000283 0.000004 -0.000471 5 C 0.000279 -0.001167 -0.096517 0.003176 0.012778 0.026251 6 H 0.000115 0.000221 0.006710 0.001755 0.000885 -0.002299 7 C 0.000095 0.001769 0.000854 0.004300 -0.003449 0.005924 8 C -0.000342 -0.001730 0.000235 -0.001227 0.000188 0.002941 9 H -0.000436 -0.002008 0.000228 -0.000305 0.000033 0.010134 10 H -0.000606 0.000467 -0.000090 -0.000192 -0.000045 -0.003534 11 C 0.001199 0.000599 -0.000211 0.000213 0.000068 -0.002081 12 H -0.000021 -0.000043 -0.000014 0.000087 -0.000028 0.000880 13 H 0.001542 -0.000174 -0.000018 -0.000015 0.000020 -0.000778 14 H -0.000174 0.001686 -0.000109 0.000145 -0.000025 -0.000512 15 O -0.000018 -0.000109 0.231104 -0.017190 -0.004085 0.001836 16 O -0.000015 0.000145 -0.017190 0.033366 0.001280 -0.004583 17 H 0.000020 -0.000025 -0.004085 0.001280 -0.000368 0.000337 18 H -0.000778 -0.000512 0.001836 -0.004583 0.000337 -0.020429 19 O -0.000044 0.000809 0.000060 -0.003217 0.002065 -0.001626 20 O -0.000141 -0.000168 0.012144 0.000587 -0.003942 -0.002408 19 20 1 C -0.000575 0.007513 2 H 0.000098 0.000246 3 H 0.000036 0.000638 4 H -0.000268 0.000890 5 C 0.008171 -0.107405 6 H -0.003337 -0.033636 7 C 0.002425 0.021590 8 C -0.001554 -0.005145 9 H -0.000377 -0.000300 10 H -0.000292 -0.002232 11 C 0.000822 0.000490 12 H 0.000322 -0.000333 13 H -0.000044 -0.000141 14 H 0.000809 -0.000168 15 O 0.000060 0.012144 16 O -0.003217 0.000587 17 H 0.002065 -0.003942 18 H -0.001626 -0.002408 19 O 0.047995 -0.029112 20 O -0.029112 0.570199 Mulliken charges and spin densities: 1 2 1 C -0.962363 -0.010857 2 H 0.277585 0.014397 3 H 0.267982 0.001881 4 H 0.172327 0.003074 5 C 0.528904 0.430611 6 H 0.383683 -0.090806 7 C 0.777122 0.007256 8 C -0.423915 0.010781 9 H 0.271895 -0.000241 10 H 0.239635 0.000599 11 C -1.105364 0.002308 12 H 0.300195 0.000154 13 H 0.247749 0.000556 14 H 0.252796 -0.000168 15 O -0.479804 0.149987 16 O -0.471775 0.018973 17 H 0.264630 0.005364 18 H 0.501972 0.004257 19 O -0.516563 0.022401 20 O -0.526692 0.429475 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.244468 0.008495 5 C 0.912587 0.339805 7 C 1.279094 0.011513 8 C 0.087615 0.011138 11 C -0.304625 0.002850 15 O -0.479804 0.149987 16 O -0.207144 0.024336 19 O -0.516563 0.022401 20 O -0.526692 0.429475 APT charges: 1 1 C -0.004554 2 H -0.006310 3 H 0.024676 4 H 0.027783 5 C 0.590867 6 H -0.139897 7 C 0.268739 8 C 0.045845 9 H -0.015607 10 H -0.004735 11 C 0.060454 12 H 0.011335 13 H -0.016307 14 H -0.015313 15 O -0.412034 16 O -0.233555 17 H 0.250032 18 H 0.008674 19 O -0.362459 20 O -0.077635 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041595 5 C 0.450970 7 C 0.277413 8 C 0.025503 11 C 0.040169 15 O -0.412034 16 O 0.016477 19 O -0.362459 20 O -0.077635 Electronic spatial extent (au): = 1293.8862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8987 Y= 3.1266 Z= -0.7612 Tot= 3.7363 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7924 YY= -54.0371 ZZ= -57.0817 XY= 0.7364 XZ= 3.5683 YZ= 2.6686 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1553 YY= 2.5999 ZZ= -0.4446 XY= 0.7364 XZ= 3.5683 YZ= 2.6686 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.7401 YYY= -4.4641 ZZZ= -3.2417 XYY= 7.6592 XXY= 2.6085 XXZ= 7.8048 XZZ= 2.3583 YZZ= 2.4238 YYZ= -1.8384 XYZ= -0.7673 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -968.4670 YYYY= -451.3146 ZZZZ= -232.7654 XXXY= 5.8203 XXXZ= 0.5887 YYYX= -3.7014 YYYZ= 1.6556 ZZZX= -3.8529 ZZZY= 3.8971 XXYY= -232.0479 XXZZ= -200.3362 YYZZ= -119.3035 XXYZ= -2.1832 YYXZ= -1.8455 ZZXY= 1.6005 N-N= 5.180702938449D+02 E-N=-2.202474509865D+03 KE= 4.949758993856D+02 Exact polarizability: 97.658 4.527 90.046 -5.954 -2.263 78.704 Approx polarizability: 93.380 5.145 99.649 -7.557 -3.464 95.278 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00593 -6.66908 -2.37969 -2.22457 2 H(1) 0.01095 48.95332 17.46776 16.32907 3 H(1) 0.00157 7.01691 2.50381 2.34059 4 H(1) 0.00265 11.83432 4.22278 3.94750 5 C(13) 0.04096 46.04630 16.43046 15.35939 6 H(1) -0.00691 -30.88486 -11.02049 -10.30208 7 C(13) -0.01427 -16.04378 -5.72482 -5.35163 8 C(13) 0.00108 1.20889 0.43136 0.40324 9 H(1) 0.00028 1.24220 0.44325 0.41435 10 H(1) -0.00019 -0.83299 -0.29723 -0.27785 11 C(13) 0.00131 1.46824 0.52390 0.48975 12 H(1) -0.00004 -0.17903 -0.06388 -0.05972 13 H(1) 0.00027 1.21348 0.43300 0.40477 14 H(1) 0.00008 0.34829 0.12428 0.11618 15 O(17) 0.02400 -14.55057 -5.19201 -4.85355 16 O(17) 0.01278 -7.74764 -2.76455 -2.58434 17 H(1) -0.00025 -1.12074 -0.39991 -0.37384 18 H(1) 0.00120 5.34202 1.90617 1.78191 19 O(17) 0.05157 -31.26103 -11.15471 -10.42756 20 O(17) 0.04515 -27.36775 -9.76549 -9.12890 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.009785 0.014432 -0.004647 2 Atom -0.004779 0.007201 -0.002422 3 Atom -0.004215 0.008097 -0.003882 4 Atom -0.002672 0.007304 -0.004632 5 Atom -0.228541 -0.140316 0.368857 6 Atom -0.046855 0.040991 0.005864 7 Atom 0.013580 0.023941 -0.037521 8 Atom 0.012187 -0.005963 -0.006225 9 Atom 0.002740 0.000596 -0.003336 10 Atom 0.005021 -0.000816 -0.004205 11 Atom 0.006391 -0.002782 -0.003609 12 Atom 0.004200 -0.002283 -0.001917 13 Atom 0.002271 -0.000902 -0.001370 14 Atom 0.001572 -0.001849 0.000277 15 Atom -0.342441 -0.368419 0.710860 16 Atom 0.060665 -0.063276 0.002612 17 Atom -0.001916 0.003751 -0.001834 18 Atom -0.002575 -0.006150 0.008725 19 Atom 0.280901 -0.111595 -0.169306 20 Atom 0.733942 0.124098 -0.858040 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000811 -0.000505 -0.006585 2 Atom -0.000827 0.000396 -0.003567 3 Atom -0.004684 -0.001822 0.004609 4 Atom 0.006340 0.000697 0.003461 5 Atom -0.059914 0.139786 -0.266575 6 Atom 0.071665 -0.046115 -0.092553 7 Atom 0.066358 0.008449 0.004352 8 Atom -0.005444 -0.002877 -0.001252 9 Atom -0.004354 0.002147 -0.002032 10 Atom -0.005217 -0.001202 -0.000576 11 Atom 0.002635 0.002072 -0.000519 12 Atom 0.000595 0.002202 -0.000368 13 Atom -0.000927 0.000766 -0.000214 14 Atom 0.000067 0.002492 0.000008 15 Atom -0.045068 0.304166 -0.170187 16 Atom -0.059099 0.106762 -0.074420 17 Atom 0.000654 -0.009916 0.001232 18 Atom 0.004610 0.003734 0.002090 19 Atom 0.033132 -0.023540 -0.015571 20 Atom 1.358355 -0.403831 -0.330959 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0098 -1.320 -0.471 -0.440 0.9965 -0.0107 0.0834 1 C(13) Bbb -0.0067 -0.896 -0.320 -0.299 -0.0764 0.2995 0.9510 Bcc 0.0165 2.216 0.791 0.739 0.0351 0.9540 -0.2977 Baa -0.0049 -2.589 -0.924 -0.864 0.9933 0.0357 -0.1095 2 H(1) Bbb -0.0036 -1.915 -0.683 -0.639 0.0925 0.3189 0.9433 Bcc 0.0084 4.504 1.607 1.502 -0.0686 0.9471 -0.3135 Baa -0.0059 -3.164 -1.129 -1.055 0.8747 0.1396 0.4641 3 H(1) Bbb -0.0054 -2.861 -1.021 -0.954 -0.3741 -0.4143 0.8297 Bcc 0.0113 6.025 2.150 2.010 -0.3081 0.8994 0.3102 Baa -0.0064 -3.441 -1.228 -1.148 0.6465 -0.4526 0.6142 4 H(1) Bbb -0.0047 -2.496 -0.891 -0.832 -0.6390 0.1186 0.7600 Bcc 0.0111 5.936 2.118 1.980 0.4168 0.8838 0.2125 Baa -0.2597 -34.848 -12.435 -11.624 0.9795 0.0975 -0.1765 5 C(13) Bbb -0.2543 -34.130 -12.179 -11.385 -0.0199 0.9176 0.3970 Bcc 0.5140 68.978 24.613 23.009 0.2006 -0.3853 0.9007 Baa -0.0878 -46.846 -16.716 -15.626 0.8090 -0.5655 -0.1605 6 H(1) Bbb -0.0657 -35.029 -12.499 -11.685 0.4400 0.4015 0.8033 Bcc 0.1535 81.876 29.215 27.311 0.3898 0.7204 -0.5736 Baa -0.0488 -6.547 -2.336 -2.184 0.7154 -0.6353 -0.2910 7 C(13) Bbb -0.0372 -4.989 -1.780 -1.664 0.1669 -0.2491 0.9540 Bcc 0.0860 11.536 4.116 3.848 0.6785 0.7310 0.0722 Baa -0.0090 -1.210 -0.432 -0.403 0.2734 0.7401 0.6144 8 C(13) Bbb -0.0050 -0.668 -0.238 -0.223 -0.0668 -0.6226 0.7797 Bcc 0.0140 1.878 0.670 0.626 0.9596 -0.2542 -0.1208 Baa -0.0042 -2.254 -0.804 -0.752 -0.0972 0.3107 0.9455 9 H(1) Bbb -0.0028 -1.476 -0.527 -0.492 0.6518 0.7378 -0.1755 Bcc 0.0070 3.730 1.331 1.244 0.7522 -0.5992 0.2743 Baa -0.0052 -2.765 -0.986 -0.922 0.3634 0.5349 0.7628 10 H(1) Bbb -0.0029 -1.571 -0.560 -0.524 0.3489 0.6810 -0.6438 Bcc 0.0081 4.335 1.547 1.446 0.8638 -0.5001 -0.0609 Baa -0.0048 -0.638 -0.227 -0.213 -0.2791 0.5761 0.7682 11 C(13) Bbb -0.0027 -0.357 -0.128 -0.119 -0.0862 0.7817 -0.6176 Bcc 0.0074 0.995 0.355 0.332 0.9564 0.2386 0.1686 Baa -0.0030 -1.614 -0.576 -0.538 -0.2785 0.5968 0.7525 12 H(1) Bbb -0.0019 -1.022 -0.365 -0.341 0.1329 0.7999 -0.5852 Bcc 0.0049 2.635 0.940 0.879 0.9512 0.0630 0.3021 Baa -0.0015 -0.814 -0.291 -0.272 -0.1817 0.0665 0.9811 13 H(1) Bbb -0.0012 -0.615 -0.219 -0.205 0.2646 0.9642 -0.0164 Bcc 0.0027 1.429 0.510 0.477 0.9471 -0.2566 0.1928 Baa -0.0019 -0.990 -0.353 -0.330 -0.1105 0.9859 0.1256 14 H(1) Bbb -0.0016 -0.877 -0.313 -0.293 -0.6017 -0.1670 0.7811 Bcc 0.0035 1.867 0.666 0.623 0.7910 0.0107 0.6117 Baa -0.4240 30.679 10.947 10.233 0.9651 -0.0176 -0.2613 15 O(17) Bbb -0.3945 28.547 10.186 9.522 0.0551 0.9890 0.1371 Bcc 0.8185 -59.226 -21.133 -19.756 0.2560 -0.1467 0.9555 Baa -0.1126 8.150 2.908 2.719 -0.1043 0.7887 0.6059 16 O(17) Bbb -0.0652 4.716 1.683 1.573 0.6849 0.4987 -0.5312 Bcc 0.1778 -12.866 -4.591 -4.292 0.7211 -0.3596 0.5922 Baa -0.0119 -6.352 -2.266 -2.119 0.7048 -0.0849 0.7043 17 H(1) Bbb 0.0038 2.041 0.728 0.681 0.1282 0.9917 -0.0088 Bcc 0.0081 4.311 1.538 1.438 -0.6978 0.0965 0.7098 Baa -0.0093 -4.970 -1.774 -1.658 -0.5733 0.8190 0.0238 18 H(1) Bbb -0.0012 -0.661 -0.236 -0.220 0.7481 0.5350 -0.3926 Bcc 0.0106 5.631 2.009 1.878 0.3343 0.2073 0.9194 Baa -0.1737 12.572 4.486 4.193 0.0340 0.2258 0.9736 19 O(17) Bbb -0.1113 8.053 2.873 2.686 -0.0953 0.9704 -0.2218 Bcc 0.2850 -20.624 -7.359 -6.880 0.9949 0.0852 -0.0545 Baa -0.9665 69.938 24.956 23.329 -0.4708 0.7346 0.4886 20 O(17) Bbb -0.9528 68.943 24.601 22.997 0.4359 -0.2878 0.8527 Bcc 1.9193 -138.881 -49.556 -46.326 0.7670 0.6144 -0.1847 --------------------------------------------------------------------------------- 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 ----1797.4055 -6.8089 -1.2905 -0.0006 0.0009 0.0011 Low frequencies --- 3.3500 63.3837 100.9751 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 51.2055068 18.4223707 14.5903972 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 -- -1797.4055 63.3756 100.9709 Red. masses -- 1.1208 7.0291 2.6152 Frc consts -- 2.1333 0.0166 0.0157 IR Inten -- 561.4764 6.5113 2.7983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.05 -0.12 -0.03 0.00 -0.03 2 1 0.01 0.00 0.00 0.02 0.02 -0.14 -0.11 0.00 -0.02 3 1 0.00 0.00 0.00 -0.01 0.09 -0.14 0.02 -0.02 0.03 4 1 0.00 -0.01 0.00 0.00 0.05 -0.11 0.00 0.03 -0.10 5 6 0.00 -0.03 0.05 -0.02 0.04 -0.06 -0.01 0.00 -0.02 6 1 0.50 0.74 -0.44 -0.06 -0.03 -0.09 0.08 -0.02 -0.01 7 6 -0.01 0.01 -0.01 -0.04 0.09 -0.09 -0.04 -0.01 0.06 8 6 0.00 0.00 0.00 -0.03 0.04 0.08 -0.04 -0.04 0.12 9 1 0.00 0.00 0.00 -0.11 0.04 0.08 0.02 0.06 0.35 10 1 0.00 0.00 0.00 0.10 0.02 0.09 -0.12 -0.29 0.15 11 6 0.00 0.00 0.00 -0.07 0.00 0.24 -0.02 0.12 -0.19 12 1 0.00 0.00 0.00 0.01 0.01 0.26 -0.05 -0.03 -0.52 13 1 0.00 0.00 0.00 -0.05 -0.01 0.35 -0.03 0.04 -0.05 14 1 0.00 0.00 0.00 -0.21 -0.01 0.24 0.05 0.49 -0.23 15 8 0.01 0.00 -0.02 -0.03 0.00 -0.03 -0.06 0.01 -0.11 16 8 0.00 0.00 0.00 0.17 -0.09 0.41 0.03 -0.03 0.10 17 1 0.04 -0.01 0.01 -0.25 0.06 -0.16 -0.08 0.02 -0.05 18 1 -0.02 -0.02 0.00 -0.09 0.21 -0.11 -0.09 -0.01 0.06 19 8 0.01 0.01 0.03 0.01 0.02 -0.24 0.02 -0.02 0.05 20 8 -0.04 -0.04 -0.01 0.00 -0.11 -0.21 0.14 -0.04 0.03 4 5 6 A A A Frequencies -- 162.2547 173.9338 206.2528 Red. masses -- 2.8893 2.7598 1.6899 Frc consts -- 0.0448 0.0492 0.0424 IR Inten -- 0.3805 2.2167 4.1312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 0.16 0.14 0.02 0.13 0.02 -0.04 0.04 2 1 -0.08 0.07 0.26 0.45 0.12 0.14 0.27 0.02 0.03 3 1 -0.03 -0.23 0.23 -0.01 0.04 -0.05 -0.12 -0.04 -0.12 4 1 -0.04 -0.12 0.19 0.06 -0.14 0.41 -0.06 -0.11 0.27 5 6 0.01 -0.05 -0.05 0.02 0.04 0.00 0.01 -0.02 -0.04 6 1 0.10 -0.10 -0.06 0.07 0.02 -0.02 -0.03 -0.01 -0.02 7 6 -0.02 -0.06 -0.01 -0.01 0.11 0.02 0.00 -0.03 -0.04 8 6 0.02 0.04 -0.11 -0.07 0.01 0.00 0.01 -0.04 0.02 9 1 0.09 -0.04 -0.28 -0.16 0.01 -0.01 -0.02 0.00 0.08 10 1 0.03 0.23 -0.14 -0.12 0.01 0.00 0.05 -0.11 0.03 11 6 -0.04 0.06 0.02 0.06 -0.19 -0.06 -0.02 -0.01 0.03 12 1 -0.22 0.22 0.33 0.18 -0.18 -0.02 0.22 -0.19 -0.32 13 1 0.02 0.26 -0.22 -0.04 -0.32 -0.14 -0.03 -0.21 0.48 14 1 0.02 -0.29 0.07 0.16 -0.22 -0.05 -0.27 0.42 -0.03 15 8 -0.05 0.07 -0.19 -0.06 -0.02 -0.11 0.02 0.02 -0.05 16 8 0.14 0.02 0.07 -0.10 -0.07 0.05 0.09 0.01 -0.01 17 1 0.09 0.02 -0.03 -0.28 0.05 -0.12 0.14 -0.02 0.03 18 1 0.00 -0.14 0.01 -0.01 0.13 0.02 -0.02 -0.06 -0.03 19 8 -0.06 -0.03 0.07 0.00 0.08 -0.01 -0.01 -0.01 0.01 20 8 0.03 0.02 0.03 0.04 0.04 -0.01 -0.12 0.10 0.02 7 8 9 A A A Frequencies -- 212.5667 258.5369 301.0783 Red. masses -- 1.2178 2.0256 4.1332 Frc consts -- 0.0324 0.0798 0.2207 IR Inten -- 0.3454 1.2234 4.6968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.06 0.00 -0.05 0.08 -0.02 -0.11 2 1 0.55 -0.03 -0.14 0.10 -0.05 -0.08 0.09 -0.19 -0.22 3 1 -0.33 0.14 -0.45 0.05 0.06 -0.08 0.11 0.15 -0.15 4 1 -0.19 -0.08 0.45 0.06 -0.02 -0.04 0.11 0.00 -0.20 5 6 -0.02 0.00 0.00 0.02 -0.01 0.00 0.00 -0.05 0.07 6 1 -0.01 0.02 0.01 -0.05 -0.05 0.03 0.02 -0.16 0.05 7 6 -0.01 -0.02 0.01 -0.02 0.01 0.04 -0.08 0.07 0.10 8 6 -0.01 -0.01 -0.01 -0.02 -0.06 0.16 -0.08 0.15 -0.02 9 1 0.03 -0.02 -0.03 -0.04 0.02 0.33 -0.11 0.08 -0.16 10 1 -0.01 0.02 -0.01 -0.05 -0.25 0.19 -0.16 0.28 -0.04 11 6 -0.05 0.05 0.00 0.03 -0.02 -0.03 0.05 -0.08 -0.03 12 1 -0.16 0.10 0.08 -0.27 0.12 0.21 0.33 -0.15 -0.12 13 1 -0.01 0.16 -0.08 0.03 0.18 -0.49 -0.09 -0.34 0.06 14 1 -0.02 -0.04 0.01 0.37 -0.32 0.02 0.06 0.02 -0.04 15 8 0.00 0.01 0.03 0.00 0.02 -0.04 0.01 0.02 0.01 16 8 0.00 0.02 -0.01 0.09 0.02 -0.03 0.19 0.07 -0.06 17 1 0.04 -0.01 0.03 0.08 -0.01 -0.09 0.28 -0.07 -0.05 18 1 -0.01 -0.04 0.01 -0.07 0.08 0.02 -0.07 0.06 0.10 19 8 0.01 -0.02 0.01 0.01 0.00 -0.02 -0.26 0.05 0.05 20 8 0.06 -0.04 0.00 -0.16 0.04 0.00 0.05 -0.16 0.02 10 11 12 A A A Frequencies -- 308.6028 347.3110 398.3759 Red. masses -- 3.0690 3.4535 1.7943 Frc consts -- 0.1722 0.2454 0.1678 IR Inten -- 0.6030 3.0342 39.6170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.01 -0.04 0.18 0.07 -0.05 0.07 0.02 0.00 2 1 -0.05 -0.10 -0.12 0.19 -0.05 -0.12 0.10 0.10 0.05 3 1 -0.40 -0.06 -0.26 0.32 0.33 0.00 0.14 0.07 0.06 4 1 -0.34 0.17 0.17 0.29 -0.07 -0.23 0.13 -0.13 -0.02 5 6 0.02 -0.02 0.03 -0.03 0.03 0.11 -0.04 0.03 -0.08 6 1 0.00 -0.11 0.04 -0.12 -0.11 0.16 -0.04 0.02 -0.08 7 6 0.07 0.00 0.03 0.04 -0.07 0.06 -0.01 -0.06 -0.06 8 6 0.16 0.08 0.05 0.05 -0.03 -0.09 0.06 -0.03 0.03 9 1 0.17 0.06 0.02 0.16 -0.11 -0.25 0.05 0.01 0.12 10 1 0.16 0.09 0.05 0.03 0.17 -0.12 0.11 -0.15 0.05 11 6 0.25 0.02 0.03 -0.02 0.03 0.00 0.06 -0.01 0.01 12 1 0.34 -0.01 0.00 0.02 -0.01 -0.06 0.03 0.00 0.02 13 1 0.18 -0.09 0.01 0.03 0.03 0.17 0.06 0.01 -0.04 14 1 0.30 0.05 0.03 -0.16 0.11 -0.02 0.11 -0.03 0.02 15 8 -0.05 0.02 -0.10 -0.14 0.09 -0.08 0.00 0.06 -0.01 16 8 -0.08 -0.01 0.02 -0.05 0.10 0.04 -0.09 0.06 0.06 17 1 -0.19 0.06 -0.09 -0.23 0.12 -0.22 0.39 -0.03 0.78 18 1 0.06 0.03 0.03 0.15 -0.05 0.06 -0.03 -0.11 -0.05 19 8 -0.04 -0.02 0.00 0.11 -0.10 0.01 -0.10 -0.03 0.00 20 8 -0.08 -0.05 0.01 -0.13 -0.12 0.06 0.02 -0.03 -0.03 13 14 15 A A A Frequencies -- 470.5047 483.0811 583.2683 Red. masses -- 1.7468 3.7430 3.7405 Frc consts -- 0.2278 0.5147 0.7497 IR Inten -- 32.9264 2.9502 6.7487 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.01 0.04 -0.02 -0.02 0.23 0.06 2 1 0.07 0.04 0.02 -0.11 -0.14 -0.11 -0.02 0.21 0.05 3 1 0.08 0.02 0.03 -0.15 -0.07 -0.13 -0.01 0.25 0.06 4 1 0.07 -0.12 -0.02 -0.12 0.39 0.01 -0.01 0.21 0.05 5 6 -0.01 0.00 -0.05 0.26 0.01 0.09 -0.08 0.09 0.10 6 1 0.05 0.06 -0.11 0.15 -0.25 0.06 -0.10 0.09 0.07 7 6 -0.01 -0.06 -0.07 0.12 0.04 0.04 0.09 0.03 -0.06 8 6 0.05 -0.05 0.00 -0.02 -0.12 -0.04 0.11 -0.14 -0.07 9 1 0.04 0.00 0.11 -0.12 -0.06 0.08 0.02 -0.01 0.20 10 1 0.12 -0.17 0.02 -0.05 -0.22 -0.02 0.21 -0.42 -0.02 11 6 0.03 -0.01 0.01 -0.15 -0.03 -0.01 0.02 0.00 0.02 12 1 -0.01 0.00 0.02 -0.31 -0.01 0.00 -0.12 0.03 0.06 13 1 0.05 0.03 0.00 -0.01 0.15 0.09 0.16 0.18 0.12 14 1 0.03 -0.02 0.01 -0.30 -0.02 -0.02 -0.15 -0.03 0.01 15 8 0.05 0.04 0.07 0.18 0.07 -0.11 -0.15 -0.09 -0.01 16 8 -0.02 0.07 0.03 -0.10 0.01 0.04 0.12 -0.12 -0.08 17 1 -0.52 0.19 -0.70 -0.11 0.17 0.17 0.17 -0.27 -0.14 18 1 -0.06 -0.13 -0.06 0.25 0.07 0.04 0.31 0.00 -0.04 19 8 -0.13 -0.03 0.04 -0.13 0.04 0.01 -0.13 0.06 0.02 20 8 0.04 0.03 0.00 -0.04 -0.07 0.01 0.03 -0.02 0.01 16 17 18 A A A Frequencies -- 587.2984 684.1693 788.5124 Red. masses -- 3.8773 3.8357 1.7460 Frc consts -- 0.7879 1.0578 0.6396 IR Inten -- 14.8013 5.7344 2.8059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.26 0.04 0.01 0.12 0.05 0.01 0.05 0.03 2 1 -0.03 0.56 0.23 -0.01 -0.06 -0.06 -0.01 -0.11 -0.06 3 1 -0.03 -0.01 0.13 -0.01 0.22 -0.02 -0.02 0.12 -0.03 4 1 -0.05 0.19 0.18 0.00 0.26 -0.01 0.00 0.17 -0.02 5 6 0.03 0.16 -0.20 0.05 0.00 0.15 0.03 -0.02 0.08 6 1 -0.15 0.06 -0.07 0.15 -0.01 -0.07 0.01 -0.05 0.00 7 6 -0.08 -0.07 0.04 -0.05 -0.13 0.14 -0.02 -0.03 -0.08 8 6 -0.05 0.07 0.04 0.00 -0.03 0.07 -0.06 0.13 -0.05 9 1 0.04 -0.02 -0.14 0.18 -0.26 -0.41 0.00 0.34 0.43 10 1 -0.09 0.25 0.01 -0.10 0.49 -0.01 -0.04 -0.39 0.03 11 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.02 12 1 0.09 -0.02 -0.05 -0.07 -0.07 -0.15 0.38 0.12 0.24 13 1 -0.08 -0.10 -0.07 -0.01 -0.01 -0.06 -0.19 -0.25 0.02 14 1 0.12 0.03 -0.01 0.15 0.16 -0.01 -0.11 -0.27 0.02 15 8 0.15 -0.03 -0.02 0.00 0.00 0.00 0.01 0.01 -0.02 16 8 0.03 -0.09 -0.03 0.00 -0.04 -0.01 0.00 -0.02 0.00 17 1 -0.10 0.03 -0.12 0.03 -0.06 0.01 0.00 0.00 0.01 18 1 -0.29 -0.18 0.04 -0.09 0.09 0.10 0.06 -0.07 -0.06 19 8 0.02 -0.09 0.04 -0.08 -0.18 -0.06 0.02 -0.12 0.02 20 8 -0.09 -0.15 0.07 0.05 0.20 -0.19 0.01 0.03 0.00 19 20 21 A A A Frequencies -- 887.6094 913.7250 931.8284 Red. masses -- 1.7399 3.3810 2.5950 Frc consts -- 0.8076 1.6631 1.3276 IR Inten -- 4.1883 12.5030 47.0586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.05 -0.02 -0.01 -0.05 -0.11 -0.04 0.03 2 1 0.02 0.23 0.10 0.02 0.25 0.10 0.24 -0.15 -0.10 3 1 0.02 -0.20 0.05 0.03 -0.17 0.06 0.17 0.57 0.08 4 1 -0.01 -0.17 0.07 -0.01 -0.21 0.07 0.15 -0.53 -0.22 5 6 -0.01 0.03 -0.07 -0.03 0.02 -0.07 -0.13 0.02 0.01 6 1 0.05 0.06 -0.02 0.05 0.14 -0.05 -0.02 -0.02 0.03 7 6 0.03 0.00 0.20 0.22 0.19 -0.02 0.03 0.06 0.04 8 6 0.02 -0.02 -0.04 -0.01 0.07 0.04 0.00 -0.01 -0.01 9 1 0.22 0.06 0.17 -0.30 0.05 -0.05 -0.02 0.00 0.01 10 1 -0.37 -0.21 -0.04 0.05 0.18 0.03 -0.08 -0.01 -0.01 11 6 0.03 0.01 -0.06 -0.07 -0.04 0.01 0.02 -0.01 -0.01 12 1 0.16 0.15 0.27 -0.20 -0.10 -0.15 -0.03 0.02 0.03 13 1 0.15 0.06 0.28 -0.07 0.01 -0.12 0.09 0.07 0.07 14 1 -0.43 -0.26 -0.03 0.09 0.12 -0.01 -0.09 -0.01 -0.01 15 8 -0.01 -0.03 0.02 -0.03 -0.05 0.00 0.12 0.17 -0.02 16 8 0.00 0.03 0.01 0.00 0.05 0.01 0.00 -0.18 -0.04 17 1 0.01 -0.01 -0.01 0.03 -0.03 -0.02 -0.08 0.06 0.05 18 1 0.02 0.12 0.18 0.42 0.45 -0.04 0.09 0.14 0.03 19 8 -0.01 -0.01 -0.01 -0.06 -0.25 0.00 0.00 -0.02 0.00 20 8 -0.01 0.02 -0.06 0.01 0.03 0.07 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 969.4963 1002.0833 1045.5163 Red. masses -- 2.2876 4.1615 2.6349 Frc consts -- 1.2669 2.4621 1.6970 IR Inten -- 17.4840 18.8182 5.0472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.04 0.03 -0.02 -0.01 0.12 -0.07 -0.10 2 1 0.09 0.19 0.06 -0.06 -0.02 0.00 -0.20 0.20 0.12 3 1 0.07 0.02 0.08 -0.03 -0.13 -0.03 -0.09 -0.75 -0.05 4 1 0.02 -0.27 0.01 -0.02 0.09 0.03 -0.11 0.17 0.23 5 6 -0.01 0.01 0.00 0.00 0.02 0.01 0.02 0.07 0.04 6 1 -0.04 -0.03 0.07 -0.20 -0.16 0.10 -0.09 0.14 0.05 7 6 0.14 -0.10 0.05 0.00 0.12 -0.04 -0.02 -0.02 0.00 8 6 0.07 0.07 0.05 -0.09 0.01 -0.05 -0.02 -0.03 -0.02 9 1 0.23 0.08 0.08 -0.52 0.06 0.01 0.03 -0.03 -0.02 10 1 0.25 0.07 0.07 -0.06 -0.06 -0.04 0.02 -0.03 -0.01 11 6 -0.17 -0.01 -0.01 0.11 -0.01 0.04 0.00 0.04 0.03 12 1 0.10 -0.08 -0.10 -0.24 -0.02 -0.06 0.11 0.01 -0.01 13 1 -0.45 -0.37 -0.26 0.31 0.31 0.08 -0.09 -0.08 -0.06 14 1 0.17 -0.07 0.01 0.04 0.21 0.01 0.14 0.02 0.03 15 8 -0.02 0.00 0.01 -0.01 0.01 0.01 -0.06 0.21 0.07 16 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.16 -0.04 17 1 -0.01 -0.04 -0.05 0.01 -0.02 0.00 -0.04 -0.05 0.00 18 1 0.26 -0.25 0.09 -0.04 -0.29 0.04 0.17 0.06 0.00 19 8 0.01 0.09 0.07 0.07 -0.05 0.30 -0.02 -0.02 -0.02 20 8 -0.02 -0.02 -0.13 -0.05 -0.04 -0.28 0.01 0.00 0.02 25 26 27 A A A Frequencies -- 1063.5634 1102.7940 1111.9484 Red. masses -- 2.1910 1.9376 2.1672 Frc consts -- 1.4602 1.3883 1.5787 IR Inten -- 6.5365 6.1749 8.6666 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.07 -0.04 0.05 -0.10 -0.04 -0.01 -0.06 2 1 -0.13 -0.38 -0.12 0.10 0.49 0.16 0.05 0.24 0.08 3 1 -0.13 0.01 -0.15 0.14 -0.12 0.18 0.07 -0.08 0.09 4 1 -0.02 0.39 -0.06 -0.04 -0.31 0.14 -0.02 -0.22 0.06 5 6 -0.02 0.02 -0.08 0.06 -0.08 0.13 0.01 0.01 0.10 6 1 -0.04 0.02 -0.06 -0.05 -0.06 0.11 -0.15 -0.04 0.11 7 6 -0.02 0.10 -0.02 -0.06 -0.03 -0.06 -0.12 0.15 -0.07 8 6 0.18 0.05 0.08 0.07 0.11 0.04 0.04 -0.14 0.00 9 1 0.35 0.00 -0.01 -0.07 0.13 0.07 0.44 -0.23 -0.14 10 1 0.13 0.14 0.06 0.06 0.04 0.05 0.16 0.04 -0.03 11 6 -0.09 -0.09 -0.10 0.00 -0.11 -0.05 -0.03 0.08 -0.01 12 1 -0.14 -0.03 0.03 -0.35 -0.07 -0.03 0.35 0.08 0.07 13 1 -0.01 -0.01 0.07 0.23 0.21 0.10 -0.22 -0.23 -0.04 14 1 -0.36 -0.18 -0.09 -0.29 0.02 -0.08 0.11 -0.16 0.03 15 8 -0.04 0.05 0.03 0.00 0.02 -0.01 0.05 -0.04 -0.04 16 8 0.01 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.03 0.00 17 1 0.01 -0.02 0.01 0.00 0.02 0.03 0.01 0.07 0.05 18 1 -0.39 0.09 -0.04 -0.26 -0.06 -0.07 -0.15 0.34 -0.10 19 8 0.01 -0.04 0.05 0.01 0.00 -0.02 0.01 -0.03 0.07 20 8 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.00 -0.01 -0.02 28 29 30 A A A Frequencies -- 1159.0963 1191.8597 1244.4473 Red. masses -- 2.1898 1.8524 1.8156 Frc consts -- 1.7334 1.5504 1.6566 IR Inten -- 7.9774 19.3796 25.5336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.10 -0.01 -0.07 -0.02 0.01 2 1 0.03 0.05 0.01 0.03 0.21 0.05 0.17 -0.08 -0.06 3 1 0.02 0.06 0.03 0.03 0.10 0.02 0.06 0.07 0.09 4 1 0.02 -0.04 -0.01 -0.01 0.07 0.03 0.06 -0.26 -0.12 5 6 0.05 -0.05 0.00 0.01 -0.19 -0.09 0.17 0.08 -0.01 6 1 -0.05 0.01 0.03 0.68 -0.57 -0.16 -0.01 0.07 -0.02 7 6 0.16 -0.04 -0.15 -0.01 0.06 0.02 0.06 0.06 0.04 8 6 -0.09 -0.05 0.15 0.00 -0.04 -0.04 0.02 -0.03 -0.07 9 1 -0.04 -0.21 -0.22 0.01 -0.02 0.00 -0.10 0.03 0.05 10 1 -0.52 0.38 0.06 0.08 -0.06 -0.03 -0.07 -0.12 -0.07 11 6 0.03 0.07 -0.08 -0.01 0.02 0.02 -0.02 0.02 0.04 12 1 0.24 0.19 0.24 0.07 0.00 -0.02 0.06 -0.04 -0.08 13 1 0.01 -0.08 0.20 -0.06 -0.04 -0.04 -0.10 -0.04 -0.11 14 1 -0.25 -0.23 -0.04 0.09 0.01 0.02 0.15 0.04 0.04 15 8 -0.05 0.03 0.02 -0.05 0.06 0.06 -0.08 0.02 0.04 16 8 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 -0.02 -0.01 17 1 0.00 -0.06 -0.03 0.01 -0.05 0.02 0.04 -0.10 -0.01 18 1 -0.15 -0.07 -0.17 -0.02 0.12 0.01 -0.74 -0.36 0.04 19 8 -0.02 0.03 0.03 0.02 0.01 0.02 -0.01 -0.04 -0.03 20 8 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.02 31 32 33 A A A Frequencies -- 1288.6019 1309.8342 1331.7636 Red. masses -- 1.9710 1.3824 1.5574 Frc consts -- 1.9283 1.3974 1.6275 IR Inten -- 48.5159 15.9290 3.6793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.00 -0.03 0.00 0.02 -0.03 0.01 0.02 2 1 0.15 -0.13 -0.08 0.13 -0.02 -0.02 0.11 0.07 0.03 3 1 0.02 -0.02 0.05 0.02 0.08 0.04 0.05 0.20 0.03 4 1 0.06 -0.25 -0.12 0.03 -0.01 -0.11 0.00 0.10 -0.08 5 6 0.12 0.19 -0.02 0.10 -0.02 -0.05 0.12 -0.12 -0.08 6 1 0.42 -0.31 -0.20 -0.16 0.14 0.01 -0.46 0.43 0.11 7 6 -0.10 -0.04 -0.04 -0.03 -0.05 -0.04 -0.05 0.00 0.06 8 6 -0.03 0.02 0.06 -0.01 0.03 -0.03 0.00 -0.02 0.01 9 1 -0.08 -0.05 -0.10 0.48 0.06 0.09 -0.37 -0.04 -0.07 10 1 0.37 0.08 0.07 -0.44 -0.09 -0.04 0.45 0.01 0.03 11 6 0.02 -0.01 -0.06 0.00 -0.04 0.06 0.00 0.03 -0.05 12 1 0.00 0.08 0.12 -0.13 -0.11 -0.10 0.10 0.08 0.08 13 1 0.09 0.02 0.13 0.04 0.08 -0.11 0.00 -0.04 0.10 14 1 -0.16 -0.08 -0.05 0.11 0.17 0.04 -0.05 -0.11 -0.03 15 8 -0.06 -0.02 0.04 -0.04 0.01 0.02 -0.04 0.03 0.02 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 0.05 -0.14 -0.04 0.01 -0.04 -0.01 -0.02 0.04 0.01 18 1 0.43 0.11 -0.02 0.16 0.53 -0.13 0.22 0.13 0.06 19 8 0.01 -0.01 0.02 0.00 0.01 0.04 0.00 0.00 0.00 20 8 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 1362.5053 1411.9573 1421.1671 Red. masses -- 1.3245 1.4435 1.2816 Frc consts -- 1.4487 1.6956 1.5251 IR Inten -- 0.1527 2.0887 2.3739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.13 0.02 2 1 0.05 0.05 0.02 -0.06 0.01 0.02 -0.06 -0.40 -0.28 3 1 0.04 0.06 0.03 0.00 0.02 -0.03 -0.15 -0.44 0.07 4 1 -0.03 0.08 0.00 -0.02 0.02 0.04 0.15 -0.44 0.03 5 6 0.02 -0.03 -0.01 -0.03 0.02 0.01 0.00 -0.04 -0.01 6 1 -0.07 0.06 0.00 0.03 0.00 0.05 -0.06 0.04 0.02 7 6 0.01 0.09 0.00 0.10 -0.07 0.02 0.00 0.00 0.00 8 6 -0.12 0.00 0.02 -0.14 0.02 -0.03 0.00 0.00 0.00 9 1 0.65 -0.02 0.06 0.21 0.01 -0.02 -0.01 0.00 -0.01 10 1 0.19 0.06 0.03 0.62 -0.09 0.04 0.03 0.00 0.01 11 6 0.01 -0.05 -0.01 0.03 -0.02 -0.02 -0.06 -0.04 -0.03 12 1 -0.03 0.01 0.09 -0.01 0.06 0.12 0.27 0.03 0.17 13 1 0.14 0.13 0.06 0.08 0.05 0.02 0.16 0.24 0.13 14 1 0.03 0.13 -0.02 -0.05 0.11 -0.04 0.27 0.13 -0.03 15 8 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.02 0.01 0.02 -0.04 -0.01 -0.02 0.05 0.02 18 1 0.24 -0.58 0.13 -0.49 0.46 -0.11 0.02 0.02 0.00 19 8 -0.01 -0.02 -0.03 0.00 0.01 0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1425.2980 1481.1146 1494.7237 Red. masses -- 1.2694 1.0629 1.0653 Frc consts -- 1.5194 1.3737 1.4023 IR Inten -- 9.3888 9.2752 1.4007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.00 2 1 0.01 0.25 0.18 0.20 -0.20 -0.17 0.61 0.00 -0.10 3 1 0.08 0.27 -0.06 0.32 -0.07 0.38 0.10 -0.35 0.28 4 1 -0.09 0.25 -0.02 -0.18 0.20 0.24 -0.01 0.37 -0.27 5 6 0.00 0.03 0.01 -0.01 0.01 -0.01 -0.04 0.00 0.01 6 1 0.06 -0.04 -0.02 0.00 -0.01 -0.03 0.02 -0.02 0.01 7 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 8 6 0.03 0.00 0.00 -0.01 -0.05 -0.03 0.01 0.03 0.02 9 1 -0.11 0.02 0.02 -0.03 0.19 0.45 -0.02 -0.11 -0.27 10 1 -0.10 0.02 -0.01 0.05 0.48 -0.09 -0.02 -0.28 0.05 11 6 -0.11 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.44 0.04 0.22 0.00 -0.03 -0.08 0.01 0.03 0.07 13 1 0.23 0.36 0.19 0.03 0.02 0.06 -0.02 -0.02 -0.02 14 1 0.43 0.18 -0.04 0.03 -0.10 0.01 -0.01 0.07 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.04 -0.02 0.00 -0.01 0.00 -0.01 0.04 0.01 18 1 -0.04 0.04 -0.02 -0.02 0.06 -0.01 -0.04 -0.02 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 40 41 42 A A A Frequencies -- 1500.2643 1505.4428 1512.8385 Red. masses -- 1.0506 1.0440 1.0543 Frc consts -- 1.3933 1.3941 1.4217 IR Inten -- 1.6946 11.0806 7.9023 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 -0.21 -0.23 -0.13 -0.06 -0.06 -0.03 -0.01 0.01 0.01 3 1 0.34 0.21 0.26 0.09 0.06 0.07 -0.01 0.01 -0.02 4 1 -0.23 -0.01 0.51 -0.06 0.00 0.13 0.01 -0.01 -0.01 5 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 8 6 0.01 0.03 0.02 -0.01 0.03 0.00 0.03 -0.02 -0.02 9 1 -0.02 -0.14 -0.31 0.08 -0.04 -0.15 -0.05 0.05 0.12 10 1 -0.07 -0.32 0.06 -0.03 -0.20 0.02 -0.07 0.11 -0.05 11 6 0.00 -0.01 0.01 -0.01 0.03 -0.03 0.02 -0.03 -0.03 12 1 0.10 0.03 0.11 -0.37 0.00 -0.13 -0.32 0.28 0.55 13 1 -0.04 0.02 -0.20 0.03 -0.18 0.60 -0.19 -0.39 0.09 14 1 -0.13 0.18 -0.02 0.47 -0.33 0.05 0.12 0.50 -0.08 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 0.04 -0.01 0.01 -0.02 0.01 -0.01 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1561.6064 1774.3090 3053.5219 Red. masses -- 1.1363 1.0383 1.0378 Frc consts -- 1.6327 1.9259 5.7014 IR Inten -- 54.8854 14.4247 22.9859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 2 1 0.02 -0.01 -0.01 0.00 -0.03 -0.01 0.03 -0.10 0.16 3 1 -0.02 -0.05 0.00 0.01 0.01 0.01 0.07 -0.02 -0.06 4 1 0.02 0.00 -0.02 -0.01 0.01 0.01 -0.09 -0.02 -0.04 5 6 -0.01 -0.02 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 6 1 -0.10 0.01 -0.02 0.43 0.24 0.86 0.00 0.00 0.00 7 6 -0.01 0.01 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 10 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.03 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.41 -0.21 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.40 -0.26 -0.11 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.08 0.69 15 8 0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.05 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.26 -0.89 -0.33 0.01 -0.05 -0.02 0.00 0.00 0.00 18 1 0.01 -0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 19 8 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3053.8309 3064.5318 3071.2140 Red. masses -- 1.0415 1.0607 1.0855 Frc consts -- 5.7229 5.8692 6.0323 IR Inten -- 6.8844 18.5939 7.0518 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.11 -0.39 0.66 -0.02 0.06 -0.10 0.00 0.00 0.00 3 1 0.27 -0.09 -0.25 -0.02 0.01 0.02 -0.01 0.00 0.01 4 1 -0.37 -0.09 -0.17 0.06 0.02 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.08 8 6 0.00 -0.01 0.00 0.00 -0.06 -0.02 0.00 0.02 -0.01 9 1 0.01 0.09 -0.04 0.04 0.68 -0.33 -0.02 -0.20 0.10 10 1 -0.01 0.01 0.08 -0.04 0.07 0.60 0.00 0.01 0.06 11 6 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.01 -0.11 0.05 0.00 -0.03 0.02 0.00 0.03 -0.01 13 1 -0.09 0.06 0.03 0.06 -0.04 -0.02 -0.01 0.00 0.00 14 1 0.01 -0.02 -0.17 0.00 0.00 -0.02 0.00 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.00 0.00 -0.02 0.01 -0.02 -0.13 0.07 -0.16 -0.95 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 -- 3108.5592 3128.6301 3133.3019 Red. masses -- 1.1008 1.1012 1.0949 Frc consts -- 6.2673 6.3505 6.3332 IR Inten -- 2.8210 25.7020 9.0671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.08 2 1 0.00 0.01 -0.01 -0.01 0.03 -0.05 0.07 -0.29 0.47 3 1 0.02 -0.01 -0.02 0.05 -0.02 -0.04 -0.35 0.13 0.29 4 1 -0.03 -0.01 -0.01 -0.07 -0.02 -0.03 0.59 0.17 0.24 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 8 6 0.01 0.03 -0.07 0.00 0.01 -0.04 0.00 0.00 -0.01 9 1 -0.02 -0.47 0.21 -0.01 -0.19 0.09 0.00 -0.03 0.02 10 1 -0.05 0.10 0.67 -0.02 0.05 0.37 0.00 0.01 0.07 11 6 -0.02 -0.01 0.04 0.05 -0.02 -0.07 0.01 0.00 -0.01 12 1 0.02 0.28 -0.13 -0.01 -0.19 0.07 0.00 0.00 0.00 13 1 0.19 -0.12 -0.04 -0.52 0.33 0.13 -0.06 0.04 0.02 14 1 0.01 -0.04 -0.30 -0.02 0.07 0.59 0.00 0.01 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.03 0.17 -0.01 0.01 0.07 0.00 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3143.4505 3163.8021 3570.7846 Red. masses -- 1.1028 1.1026 1.0695 Frc consts -- 6.4206 6.5026 8.0343 IR Inten -- 16.0820 5.5309 58.4129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.00 0.03 0.00 0.00 0.00 2 1 0.00 0.01 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 3 1 0.01 0.00 -0.01 0.56 -0.20 -0.51 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.54 0.15 0.24 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.16 -0.07 0.00 -0.01 0.01 0.00 0.00 0.00 10 1 0.01 -0.02 -0.11 0.00 0.00 -0.02 0.00 0.00 0.00 11 6 0.03 -0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.72 -0.35 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.44 0.27 0.13 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.04 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.03 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.77 0.44 -0.45 18 1 0.00 0.00 -0.02 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 819.233531482.401261790.67095 X 0.99957 0.00556 0.02892 Y -0.00695 0.99881 0.04830 Z -0.02862 -0.04848 0.99841 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10573 0.05843 0.04837 Rotational constants (GHZ): 2.20296 1.21744 1.00786 1 imaginary frequencies ignored. Zero-point vibrational energy 422444.0 (Joules/Mol) 100.96653 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.18 145.27 233.45 250.25 296.75 (Kelvin) 305.84 371.98 433.18 444.01 499.70 573.17 676.95 695.05 839.19 844.99 984.37 1134.49 1277.07 1314.64 1340.69 1394.89 1441.77 1504.26 1530.23 1586.67 1599.84 1667.68 1714.82 1790.48 1854.01 1884.56 1916.11 1960.34 2031.49 2044.74 2050.68 2130.99 2150.57 2158.54 2165.99 2176.63 2246.80 2552.83 4393.33 4393.78 4409.17 4418.79 4472.52 4501.40 4508.12 4522.72 4552.00 5137.56 Zero-point correction= 0.160900 (Hartree/Particle) Thermal correction to Energy= 0.171074 Thermal correction to Enthalpy= 0.172018 Thermal correction to Gibbs Free Energy= 0.125120 Sum of electronic and zero-point Energies= -497.650370 Sum of electronic and thermal Energies= -497.640197 Sum of electronic and thermal Enthalpies= -497.639253 Sum of electronic and thermal Free Energies= -497.686151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.351 37.056 98.706 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.166 Vibrational 105.573 31.095 27.549 Vibration 1 0.597 1.972 4.349 Vibration 2 0.604 1.948 3.435 Vibration 3 0.622 1.889 2.523 Vibration 4 0.627 1.875 2.393 Vibration 5 0.641 1.831 2.077 Vibration 6 0.644 1.822 2.022 Vibration 7 0.667 1.748 1.672 Vibration 8 0.693 1.672 1.411 Vibration 9 0.698 1.657 1.370 Vibration 10 0.725 1.581 1.178 Vibration 11 0.765 1.474 0.969 Vibration 12 0.828 1.315 0.736 Vibration 13 0.839 1.288 0.702 Vibration 14 0.940 1.068 0.479 Vibration 15 0.944 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.281148D-57 -57.551065 -132.516225 Total V=0 0.286963D+17 16.457826 37.895545 Vib (Bot) 0.431609D-71 -71.364909 -164.323776 Vib (Bot) 1 0.325708D+01 0.512829 1.180832 Vib (Bot) 2 0.203216D+01 0.307958 0.709099 Vib (Bot) 3 0.124511D+01 0.095207 0.219222 Vib (Bot) 4 0.115713D+01 0.063384 0.145946 Vib (Bot) 5 0.964410D+00 -0.015738 -0.036239 Vib (Bot) 6 0.933405D+00 -0.029930 -0.068916 Vib (Bot) 7 0.751812D+00 -0.123891 -0.285269 Vib (Bot) 8 0.631268D+00 -0.199786 -0.460024 Vib (Bot) 9 0.613235D+00 -0.212373 -0.489007 Vib (Bot) 10 0.532148D+00 -0.273968 -0.630834 Vib (Bot) 11 0.447939D+00 -0.348781 -0.803099 Vib (Bot) 12 0.358344D+00 -0.445700 -1.026262 Vib (Bot) 13 0.345292D+00 -0.461813 -1.063365 Vib (Bot) 14 0.260400D+00 -0.584359 -1.345536 Vib (Bot) 15 0.257564D+00 -0.589115 -1.356487 Vib (V=0) 0.440537D+03 2.643982 6.087994 Vib (V=0) 1 0.379524D+01 0.579239 1.333747 Vib (V=0) 2 0.259277D+01 0.413763 0.952726 Vib (V=0) 3 0.184175D+01 0.265231 0.610716 Vib (V=0) 4 0.176054D+01 0.245646 0.565620 Vib (V=0) 5 0.158632D+01 0.200390 0.461415 Vib (V=0) 6 0.155889D+01 0.192815 0.443973 Vib (V=0) 7 0.140290D+01 0.147026 0.338539 Vib (V=0) 8 0.130529D+01 0.115709 0.266429 Vib (V=0) 9 0.129124D+01 0.111006 0.255601 Vib (V=0) 10 0.123019D+01 0.089973 0.207171 Vib (V=0) 11 0.117130D+01 0.068670 0.158118 Vib (V=0) 12 0.111515D+01 0.047334 0.108990 Vib (V=0) 13 0.110764D+01 0.044399 0.102232 Vib (V=0) 14 0.106374D+01 0.026837 0.061795 Vib (V=0) 15 0.106244D+01 0.026305 0.060569 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.527887D+06 5.722541 13.176638 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000262 0.000000136 0.000003083 2 1 0.000000996 -0.000000904 0.000001391 3 1 0.000000807 -0.000000488 0.000000020 4 1 -0.000000521 -0.000000937 0.000001306 5 6 0.000005342 -0.000003941 0.000002187 6 1 -0.000000209 0.000002183 -0.000002292 7 6 -0.000004634 -0.000007419 0.000002813 8 6 0.000000181 0.000001113 -0.000000468 9 1 -0.000001059 -0.000000720 0.000000288 10 1 0.000000179 -0.000000660 -0.000000147 11 6 0.000000268 0.000000686 -0.000000145 12 1 0.000000297 0.000000788 -0.000001180 13 1 0.000000654 0.000000237 -0.000000453 14 1 0.000000273 0.000001016 0.000000085 15 8 -0.000004290 0.000015271 0.000004563 16 8 -0.000000841 -0.000015720 -0.000000594 17 1 0.000000113 0.000000584 -0.000004213 18 1 0.000000049 0.000002609 -0.000000286 19 8 -0.000000503 -0.000001637 -0.000015950 20 8 0.000002636 0.000007804 0.000009993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015950 RMS 0.000004357 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015428 RMS 0.000002516 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 --- -0.08022 0.00160 0.00200 0.00219 0.00360 Eigenvalues --- 0.00624 0.01628 0.02738 0.03140 0.03498 Eigenvalues --- 0.03727 0.03919 0.04417 0.04439 0.04540 Eigenvalues --- 0.04606 0.05211 0.06151 0.06775 0.06862 Eigenvalues --- 0.07404 0.09559 0.11068 0.12315 0.12406 Eigenvalues --- 0.13315 0.13760 0.14152 0.14937 0.15989 Eigenvalues --- 0.16458 0.18427 0.20875 0.22457 0.23954 Eigenvalues --- 0.25515 0.26805 0.27804 0.30488 0.30963 Eigenvalues --- 0.32131 0.33586 0.33682 0.33761 0.33894 Eigenvalues --- 0.34281 0.34427 0.34564 0.34819 0.34927 Eigenvalues --- 0.35260 0.38771 0.45558 0.58802 Eigenvectors required to have negative eigenvalues: R8 R5 R20 D24 A10 1 0.76933 -0.53693 -0.15219 -0.12225 0.10574 A13 A35 D20 R6 D5 1 -0.09853 -0.06831 0.06526 0.06192 0.06108 Angle between quadratic step and forces= 78.98 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014852 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R2 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R3 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 R4 2.83603 0.00000 0.00000 0.00000 0.00000 2.83603 R5 2.45806 -0.00001 0.00000 -0.00003 -0.00003 2.45803 R6 2.93067 0.00000 0.00000 0.00003 0.00003 2.93070 R7 2.57865 0.00000 0.00000 -0.00003 -0.00003 2.57862 R8 2.47680 0.00000 0.00000 -0.00001 -0.00001 2.47679 R9 2.86804 0.00000 0.00000 0.00000 0.00000 2.86804 R10 2.06592 0.00000 0.00000 0.00000 0.00000 2.06593 R11 2.70227 0.00000 0.00000 -0.00002 -0.00002 2.70225 R12 2.06279 0.00000 0.00000 0.00000 0.00000 2.06278 R13 2.06090 0.00000 0.00000 0.00000 0.00000 2.06089 R14 2.87788 0.00000 0.00000 0.00000 0.00000 2.87788 R15 2.05744 0.00000 0.00000 0.00000 0.00000 2.05744 R16 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 R17 2.06205 0.00000 0.00000 0.00000 0.00000 2.06205 R18 2.68291 0.00002 0.00000 0.00005 0.00005 2.68296 R19 1.84426 0.00000 0.00000 0.00002 0.00002 1.84428 R20 2.64637 0.00001 0.00000 0.00005 0.00005 2.64642 A1 1.89532 0.00000 0.00000 0.00000 0.00000 1.89532 A2 1.89158 0.00000 0.00000 0.00000 0.00000 1.89158 A3 1.93798 0.00000 0.00000 0.00000 0.00000 1.93798 A4 1.89782 0.00000 0.00000 0.00000 0.00000 1.89782 A5 1.92397 0.00000 0.00000 0.00000 0.00000 1.92397 A6 1.91635 0.00000 0.00000 0.00000 0.00000 1.91635 A7 1.97473 0.00000 0.00000 0.00003 0.00003 1.97476 A8 2.10182 0.00000 0.00000 -0.00001 -0.00001 2.10181 A9 1.87908 0.00000 0.00000 0.00001 0.00001 1.87909 A10 1.53715 0.00000 0.00000 -0.00001 -0.00001 1.53714 A11 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A12 2.01404 0.00000 0.00000 -0.00002 -0.00002 2.01402 A13 2.32727 0.00000 0.00000 0.00000 0.00000 2.32727 A14 1.99193 0.00000 0.00000 0.00002 0.00002 1.99194 A15 1.93689 0.00000 0.00000 -0.00001 -0.00001 1.93688 A16 1.78174 0.00000 0.00000 -0.00002 -0.00002 1.78171 A17 1.93688 0.00000 0.00000 -0.00001 -0.00001 1.93686 A18 1.96868 0.00000 0.00000 0.00001 0.00001 1.96869 A19 1.83660 0.00000 0.00000 0.00002 0.00002 1.83663 A20 1.89003 0.00000 0.00000 0.00000 0.00000 1.89003 A21 1.90298 0.00000 0.00000 0.00000 0.00000 1.90299 A22 1.95215 0.00000 0.00000 -0.00001 -0.00001 1.95214 A23 1.87344 0.00000 0.00000 0.00001 0.00001 1.87345 A24 1.92053 0.00000 0.00000 0.00000 0.00000 1.92053 A25 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A26 1.93341 0.00000 0.00000 0.00000 0.00000 1.93341 A27 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A28 1.94018 0.00000 0.00000 0.00000 0.00000 1.94018 A29 1.88865 0.00000 0.00000 0.00000 0.00000 1.88865 A30 1.88583 0.00000 0.00000 0.00000 0.00000 1.88583 A31 1.88379 0.00000 0.00000 0.00000 0.00000 1.88379 A32 2.00078 0.00000 0.00000 0.00001 0.00001 2.00078 A33 1.83581 0.00000 0.00000 -0.00001 -0.00001 1.83580 A34 1.82981 0.00000 0.00000 -0.00003 -0.00003 1.82977 A35 1.60793 0.00000 0.00000 0.00000 0.00000 1.60793 D1 -2.86653 0.00000 0.00000 -0.00016 -0.00016 -2.86670 D2 -1.08560 0.00000 0.00000 -0.00016 -0.00016 -1.08576 D3 1.27326 0.00000 0.00000 -0.00019 -0.00019 1.27307 D4 -0.76533 0.00000 0.00000 -0.00016 -0.00016 -0.76549 D5 1.01561 0.00000 0.00000 -0.00016 -0.00016 1.01545 D6 -2.90872 0.00000 0.00000 -0.00019 -0.00019 -2.90891 D7 1.32511 0.00000 0.00000 -0.00016 -0.00016 1.32495 D8 3.10605 0.00000 0.00000 -0.00016 -0.00016 3.10589 D9 -0.81828 0.00000 0.00000 -0.00019 -0.00019 -0.81847 D10 2.34082 0.00000 0.00000 0.00007 0.00007 2.34089 D11 0.20355 0.00000 0.00000 0.00007 0.00007 0.20363 D12 -1.82986 0.00000 0.00000 0.00010 0.00010 -1.82976 D13 -0.44591 0.00000 0.00000 -0.00011 -0.00011 -0.44603 D14 1.75816 0.00000 0.00000 -0.00013 -0.00013 1.75803 D15 -2.57544 0.00000 0.00000 -0.00011 -0.00011 -2.57555 D16 1.57636 0.00000 0.00000 -0.00008 -0.00008 1.57627 D17 -2.50275 0.00000 0.00000 -0.00010 -0.00010 -2.50285 D18 -0.55316 0.00000 0.00000 -0.00009 -0.00009 -0.55325 D19 -2.74868 0.00000 0.00000 -0.00010 -0.00010 -2.74878 D20 -0.54461 0.00000 0.00000 -0.00011 -0.00011 -0.54472 D21 1.40498 0.00000 0.00000 -0.00010 -0.00010 1.40488 D22 -3.13318 0.00000 0.00000 -0.00032 -0.00032 -3.13349 D23 0.98192 0.00000 0.00000 -0.00036 -0.00036 0.98155 D24 -0.73005 0.00000 0.00000 -0.00034 -0.00034 -0.73039 D25 0.25554 0.00000 0.00000 -0.00003 -0.00003 0.25551 D26 1.07691 0.00000 0.00000 0.00010 0.00010 1.07701 D27 -0.95627 0.00000 0.00000 0.00009 0.00009 -0.95619 D28 -3.08704 0.00000 0.00000 0.00009 0.00009 -3.08695 D29 -1.12717 0.00000 0.00000 0.00011 0.00011 -1.12706 D30 3.12283 0.00000 0.00000 0.00010 0.00010 3.12293 D31 0.99206 0.00000 0.00000 0.00010 0.00010 0.99217 D32 3.10011 0.00000 0.00000 0.00008 0.00008 3.10020 D33 1.06693 0.00000 0.00000 0.00007 0.00007 1.06701 D34 -1.06384 0.00000 0.00000 0.00008 0.00008 -1.06376 D35 0.80407 0.00000 0.00000 0.00007 0.00007 0.80415 D36 -1.34130 0.00000 0.00000 0.00006 0.00006 -1.34124 D37 2.82791 0.00000 0.00000 0.00006 0.00006 2.82797 D38 1.05337 0.00000 0.00000 -0.00001 -0.00001 1.05337 D39 -3.13588 0.00000 0.00000 0.00000 0.00000 -3.13588 D40 -1.04362 0.00000 0.00000 0.00000 0.00000 -1.04362 D41 -3.12828 0.00000 0.00000 -0.00001 -0.00001 -3.12829 D42 -1.03435 0.00000 0.00000 -0.00001 -0.00001 -1.03436 D43 1.05792 0.00000 0.00000 -0.00001 -0.00001 1.05791 D44 -1.06606 0.00000 0.00000 0.00000 0.00000 -1.06606 D45 1.02787 0.00000 0.00000 0.00000 0.00000 1.02787 D46 3.12014 0.00000 0.00000 0.00000 0.00000 3.12014 D47 -0.13198 0.00001 0.00000 0.00105 0.00105 -0.13092 D48 -0.61368 0.00000 0.00000 -0.00004 -0.00004 -0.61372 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000746 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-3.398178D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5008 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3008 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5508 -DE/DX = 0.0 ! ! R7 R(5,15) 1.3646 -DE/DX = 0.0 ! ! R8 R(6,20) 1.3107 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5177 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0932 -DE/DX = 0.0 ! ! R11 R(7,19) 1.43 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0916 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0906 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5229 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0888 -DE/DX = 0.0 ! ! R16 R(11,13) 1.089 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0912 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4197 -DE/DX = 0.0 ! ! R19 R(16,17) 0.9759 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4004 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5937 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3796 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0384 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7374 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.2351 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7988 -DE/DX = 0.0 ! ! A7 A(1,5,6) 113.1436 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.4253 -DE/DX = 0.0 ! ! A9 A(1,5,15) 107.6635 -DE/DX = 0.0 ! ! A10 A(6,5,7) 88.072 -DE/DX = 0.0 ! ! A11 A(6,5,15) 110.822 -DE/DX = 0.0 ! ! A12 A(7,5,15) 115.3959 -DE/DX = 0.0 ! ! A13 A(5,6,20) 133.3429 -DE/DX = 0.0 ! ! A14 A(5,7,8) 114.1289 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.9755 -DE/DX = 0.0 ! ! A16 A(5,7,19) 102.0861 -DE/DX = 0.0 ! ! A17 A(8,7,18) 110.9749 -DE/DX = 0.0 ! ! A18 A(8,7,19) 112.7973 -DE/DX = 0.0 ! ! A19 A(18,7,19) 105.2297 -DE/DX = 0.0 ! ! A20 A(7,8,9) 108.2908 -DE/DX = 0.0 ! ! A21 A(7,8,10) 109.033 -DE/DX = 0.0 ! ! A22 A(7,8,11) 111.8498 -DE/DX = 0.0 ! ! A23 A(9,8,10) 107.3401 -DE/DX = 0.0 ! ! A24 A(9,8,11) 110.0384 -DE/DX = 0.0 ! ! A25 A(10,8,11) 110.1625 -DE/DX = 0.0 ! ! A26 A(8,11,12) 110.7762 -DE/DX = 0.0 ! ! A27 A(8,11,13) 110.5898 -DE/DX = 0.0 ! ! A28 A(8,11,14) 111.1641 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.2117 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.0499 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.9332 -DE/DX = 0.0 ! ! A32 A(5,15,16) 114.636 -DE/DX = 0.0 ! ! A33 A(15,16,17) 105.1841 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.8404 -DE/DX = 0.0 ! ! A35 A(6,20,19) 92.1277 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -164.2403 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -62.2001 -DE/DX = 0.0 ! ! D3 D(2,1,5,15) 72.9524 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -43.8502 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 58.19 -DE/DX = 0.0 ! ! D6 D(3,1,5,15) -166.6575 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 75.9234 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 177.9636 -DE/DX = 0.0 ! ! D9 D(4,1,5,15) -46.8839 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 134.1194 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) 11.6628 -DE/DX = 0.0 ! ! D12 D(15,5,6,20) -104.8434 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) -25.549 -DE/DX = 0.0 ! ! D14 D(1,5,7,18) 100.7351 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -147.5616 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 90.3187 -DE/DX = 0.0 ! ! D17 D(6,5,7,18) -143.3972 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) -31.6939 -DE/DX = 0.0 ! ! D19 D(15,5,7,8) -157.488 -DE/DX = 0.0 ! ! D20 D(15,5,7,18) -31.204 -DE/DX = 0.0 ! ! D21 D(15,5,7,19) 80.4994 -DE/DX = 0.0 ! ! D22 D(1,5,15,16) -179.5178 -DE/DX = 0.0 ! ! D23 D(6,5,15,16) 56.2596 -DE/DX = 0.0 ! ! D24 D(7,5,15,16) -41.8289 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) 14.6414 -DE/DX = 0.0 ! ! D26 D(5,7,8,9) 61.7023 -DE/DX = 0.0 ! ! D27 D(5,7,8,10) -54.7904 -DE/DX = 0.0 ! ! D28 D(5,7,8,11) -176.8745 -DE/DX = 0.0 ! ! D29 D(18,7,8,9) -64.5821 -DE/DX = 0.0 ! ! D30 D(18,7,8,10) 178.9252 -DE/DX = 0.0 ! ! D31 D(18,7,8,11) 56.8411 -DE/DX = 0.0 ! ! D32 D(19,7,8,9) 177.6235 -DE/DX = 0.0 ! ! D33 D(19,7,8,10) 61.1308 -DE/DX = 0.0 ! ! D34 D(19,7,8,11) -60.9533 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) 46.07 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -76.851 -DE/DX = 0.0 ! ! D37 D(18,7,19,20) 162.0276 -DE/DX = 0.0 ! ! D38 D(7,8,11,12) 60.3538 -DE/DX = 0.0 ! ! D39 D(7,8,11,13) -179.6726 -DE/DX = 0.0 ! ! D40 D(7,8,11,14) -59.7949 -DE/DX = 0.0 ! ! D41 D(9,8,11,12) -179.2372 -DE/DX = 0.0 ! ! D42 D(9,8,11,13) -59.2637 -DE/DX = 0.0 ! ! D43 D(9,8,11,14) 60.6141 -DE/DX = 0.0 ! ! D44 D(10,8,11,12) -61.0807 -DE/DX = 0.0 ! ! D45 D(10,8,11,13) 58.8928 -DE/DX = 0.0 ! ! D46 D(10,8,11,14) 178.7706 -DE/DX = 0.0 ! ! D47 D(5,15,16,17) -7.5618 -DE/DX = 0.0 ! ! D48 D(7,19,20,6) -35.1615 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE221\Freq\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\C,0.8916672121,2.0773424475,0.3931828641\H,0.7441568 629,2.6330810871,-0.5351660707\H,0.1160040412,2.367123221,1.0976499959 \H,1.8597546077,2.3515239712,0.8069990728\C,0.8441155434,0.5974162729, 0.1485391321\H,0.687880642,-0.0960786698,1.237854353\C,-0.4463135735,- 0.0672992544,-0.3974163339\C,-1.7194029433,0.6950824867,-0.0789207485\ H,-1.6565311152,1.6783535407,-0.5487832857\H,-1.7793185615,0.852927996 ,0.9985105251\C,-2.9587028444,-0.0403250751,-0.5714264019\H,-3.0404782 246,-1.0181763099,-0.099726536\H,-3.8586388006,0.5266255451,-0.3377030 376\H,-2.9257742778,-0.187927132,-1.6520848204\O,1.9982479372,0.245843 4588,-0.4889563635\O,2.1035583201,-1.134520451,-0.803832875\H,1.339648 4629,-1.5555651073,-0.3660868977\H,-0.363511477,-0.2598301031,-1.47037 89846\O,-0.4033051416,-1.3564210627,0.2199600296\O,-0.0882056699,-1.10 17878617,1.5604803826\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8112 709\S2=0.759255\S2-1=0.\S2A=0.750044\RMSD=4.686e-09\RMSF=4.357e-06\Zer oPoint=0.1609004\Thermal=0.1710741\Dipole=-0.7448854,1.2301562,-0.3044 717\DipoleDeriv=0.0086283,0.0333497,0.0148286,0.0182855,-0.1031639,-0. 0816099,0.0544624,0.0580691,0.0808725,0.0717255,0.0159702,-0.0283124,0 .0036172,-0.0335248,0.0186414,-0.0204338,0.0705066,-0.0571303,0.013540 9,0.0386243,0.0770426,0.0211712,0.0356118,0.0112701,0.0816175,-0.02088 83,0.0248768,-0.0465863,-0.0557997,-0.058878,-0.0036526,0.062441,-0.00 94951,-0.0478871,-0.025775,0.0674931,0.6667701,0.0083322,-0.3975589,0. 2974297,0.5983446,-0.1086548,-0.7168852,-0.415379,0.5074865,-0.140083, -0.1844212,0.1285403,-0.4315638,-0.286134,0.215343,0.2505872,0.1896836 ,0.0065247,0.4300218,-0.0728508,0.0641021,-0.3390672,0.1622772,0.04838 92,0.0917333,-0.0188669,0.2139186,0.0162467,0.0840297,0.0041569,0.0215 509,0.0821662,-0.0501868,0.0061295,-0.0113742,0.0391222,0.0107653,-0.0 375178,0.0105409,-0.0160564,-0.0966456,0.0545885,0.0133162,0.0725928,0 .0390592,0.018204,-0.0093141,-0.031129,-0.0242223,0.0442147,-0.0220317 ,-0.0111747,-0.0654791,-0.076625,0.0308688,-0.0212056,-0.0230386,0.010 3237,0.0280754,0.0252536,0.0155477,-0.003062,0.1224193,0.0689724,0.007 3171,-0.0197721,-0.055559,-0.0603849,0.0398063,0.003864,0.0664489,0.02 5418,-0.1267654,0.0646209,0.0026868,0.0915824,0.0177101,-0.0343681,0.0 29437,-0.0345333,0.060133,0.0366911,-0.0108143,0.0443834,-0.027453,0.0 564324,-0.0246921,-0.0285158,-0.0414383,-0.1390624,-0.7843441,0.023460 1,0.3184126,-0.3605236,-0.0973069,0.208233,0.3966255,0.1118878,-0.3544 511,-0.1895727,-0.0479638,-0.0958109,0.3404631,-0.3107189,-0.238762,-0 .0506431,0.0107841,-0.2003719,0.2990299,-0.0685181,0.0553512,-0.003660 5,0.2552324,-0.0161641,0.0185227,-0.0101044,0.1958333,0.0519948,0.0376 47,-0.0173414,0.0398995,0.0474036,-0.0442015,-0.0134317,-0.0125387,-0. 0733759,-0.5596667,-0.0984111,0.0159779,0.0915798,-0.4126818,0.0095171 ,-0.4610612,-0.3177949,-0.1150274,0.1235585,0.2934652,-0.0641822,0.325 8557,0.0106512,-0.0008761,0.3881895,0.3972612,-0.3671133\Polar=97.6361 184,4.459384,89.9929972,-6.0597767,-2.3356758,78.7787366\PG=C01 [X(C5H 11O4)]\NImag=1\\0.59454903,-0.00879661,0.48543172,-0.00951870,-0.00024 641,0.55912785,-0.05059859,0.01746507,-0.03101578,0.05029462,0.0186038 4,-0.11080309,0.11357078,-0.01922175,0.12381201,-0.03132117,0.11048652 ,-0.23925044,0.03433418,-0.12357650,0.25770669,-0.18745678,0.05183180, 0.12955326,0.00372483,-0.00214634,-0.00450136,0.20263066,0.04906134,-0 .06561750,-0.04656039,-0.01279242,0.00470766,0.00996003,-0.05559474,0. 07291371,0.12818786,-0.04867191,-0.16237307,0.01943469,-0.00809559,-0. 01660714,-0.14014241,0.05191020,0.17274510,-0.26540034,-0.06044829,-0. 09399232,-0.00243501,-0.00041975,-0.00018674,-0.01760856,-0.00558787,- 0.00949821,0.28497474,-0.05788179,-0.06283956,-0.02579658,0.01526645,0 .00425104,0.00529311,0.00784844,0.00164946,0.00477202,0.06600702,0.070 22499,-0.09352134,-0.02643796,-0.08656522,-0.02476984,-0.00764666,-0.0 0986908,0.01900305,0.00682856,0.00939476,0.10227128,0.02876626,0.08907 984,-0.08189830,-0.00837157,-0.00056185,-0.00169021,0.00359315,0.00229 723,0.00051410,0.02601889,0.00251170,-0.00058989,-0.03276810,-0.003766 16,0.47267141,-0.01602531,-0.20791507,-0.01450968,-0.00067425,-0.02178 822,-0.00161067,0.00011664,-0.00532414,0.00071989,-0.00114995,-0.01108 207,-0.00123058,0.02056376,0.53117988,-0.00015224,-0.02623744,-0.06276 716,0.00120870,0.02728998,0.00606941,-0.00277732,-0.02005864,-0.004373 62,0.00093466,-0.01239640,-0.00336152,-0.06793132,0.08950853,0.2607293 4,0.00114816,-0.00272525,0.00238959,0.00004096,0.00094709,-0.00041787, -0.00005924,0.00086961,-0.00007785,0.00019630,0.00051793,0.00025766,-0 .01442067,0.04557146,-0.06053393,0.02714894,0.00269501,-0.01329893,0.0 1832698,-0.00125759,-0.00234647,-0.00118422,-0.00029853,0.00054936,0.0 0013761,0.00021395,0.00160187,-0.00006132,0.02210391,0.01614456,-0.073 64014,-0.05414103,-0.02887929,-0.00235292,0.00124737,-0.00078336,0.000 57279,-0.00146758,0.00124155,0.00046284,-0.00040277,0.00042636,-0.0002 5014,-0.00076991,0.00019785,-0.00638480,-0.01920047,0.00391346,0.05946 810,0.06720431,0.06846159,0.00498700,-0.00297111,-0.00349376,0.0006254 7,0.00136005,-0.00051381,-0.00021267,-0.00015016,0.00062839,0.00053681 ,0.00273174,0.00053075,-0.10347376,-0.01379147,-0.00956404,-0.00411483 ,0.00583124,-0.02202263,0.45569633,-0.01937252,-0.00741351,-0.01024460 ,-0.00018796,0.00073937,0.00039213,0.00033205,-0.00003842,-0.00055906, 0.00096432,-0.00349480,-0.00041628,-0.00619054,-0.06806402,-0.03433437 ,-0.00979319,-0.01192990,0.00114741,-0.04788782,0.40557350,-0.00111064 ,0.00138875,-0.00172125,0.00052740,0.00059452,0.00058998,0.00018315,-0 .00002924,-0.00025738,0.00029451,-0.00068216,0.00085866,-0.03015672,-0 .03133596,-0.06784910,-0.00817234,0.01873753,-0.03066761,-0.00852847,0 .05441268,0.62595724,-0.00116225,-0.00086678,-0.00034236,0.00001612,-0 .00008723,-0.00011567,-0.00141794,-0.00036254,0.00033759,-0.00010754,0 .00080567,0.00018973,-0.02567797,0.00795885,0.00600959,0.00105186,0.00 042533,-0.00000673,-0.15626526,0.04764337,0.02742614,0.46274486,-0.001 10403,-0.00017925,-0.00026368,-0.00044954,-0.00056801,0.00025206,-0.00 117794,-0.00020811,-0.00019150,0.00005797,-0.00034004,0.00043610,-0.00 906737,0.00938118,0.00671773,0.00187540,0.00128506,0.00022256,0.038715 17,-0.09234535,-0.01812005,0.01127453,0.55609781,-0.00093473,-0.000000 72,-0.00008332,0.00066005,-0.00014879,-0.00041805,-0.00098323,-0.00084 150,0.00042770,-0.00031955,0.00029444,-0.00005811,-0.01001036,0.005276 95,0.00240944,-0.00002309,0.00053836,0.00080654,0.02777146,-0.01762867 ,-0.09682345,-0.00871568,-0.02614207,0.59523030,-0.00110925,0.00000645 ,-0.00069719,-0.00061985,-0.00050966,0.00012373,-0.00056875,-0.0002416 0,-0.00041618,0.00003064,-0.00005163,0.00012159,0.00066130,0.00085211, -0.00152350,-0.00032143,-0.00053001,0.00032421,0.00313512,0.02180763,- 0.01437904,-0.04800651,-0.01065645,0.00827496,0.05769056,-0.00123003,- 0.00015605,-0.00066902,0.00003544,0.00028113,-0.00023176,-0.00038657,- 0.00000152,0.00010384,-0.00024560,0.00023149,-0.00013153,-0.00032043,- 0.00102795,0.00082845,0.00020223,0.00054390,-0.00038864,-0.00260148,-0 .01480180,0.00919062,-0.00900090,-0.25765445,0.10289744,0.01401499,0.2 8248870,0.00002541,0.00004026,0.00065381,-0.00023931,-0.00003413,0.000 19925,-0.00036244,-0.00002530,-0.00091473,0.00028342,-0.00021275,-0.00 010625,0.00007713,0.00126403,-0.00018783,-0.00002145,-0.00034358,0.000 25933,-0.00063385,-0.00745555,0.00207968,0.00651802,0.10320069,-0.0992 5759,-0.00494838,-0.11164665,0.10329118,-0.00043678,-0.00023565,0.0003 8690,0.00002393,0.00008070,-0.00007847,-0.00080262,-0.00093827,-0.0001 0214,0.00013581,-0.00002885,-0.00017835,0.00053830,0.00015590,0.000771 28,-0.00077154,-0.00007417,0.00021836,-0.00330762,0.00288932,0.0321783 2,-0.04937804,0.00281788,0.01513787,-0.00098467,0.00015271,0.00071934, 0.05941559,-0.00013870,-0.00014246,0.00073800,-0.00010332,0.00006243,- 0.00005850,-0.00069707,-0.00036784,-0.00019693,0.00014123,-0.00000533, -0.00016260,-0.00025543,0.00091545,-0.00065446,0.00006526,-0.00054428, 0.00032591,0.00239375,-0.00384720,-0.01873118,0.00196989,-0.05389295,- 0.03362297,-0.00256933,0.00504550,0.02899750,-0.00111288,0.05577984,-0 .00004280,-0.00029120,-0.00041887,-0.00014416,-0.00002700,0.00011781,- 0.00014358,0.00027903,0.00045377,-0.00014720,0.00009634,0.00024213,0.0 0001127,-0.00073020,-0.00017451,0.00014772,-0.00028065,0.00007977,0.00 175179,-0.00166436,-0.00792197,0.01705770,-0.03603380,-0.30638012,0.00 084555,-0.00206683,-0.01262746,-0.01693367,0.04103636,0.33262826,0.000 40061,0.00035237,0.00048826,-0.00009360,-0.00016135,0.00006449,-0.0000 1460,-0.00017658,-0.00026502,0.00017197,-0.00013733,-0.00006005,-0.001 55081,0.00289099,0.00182353,0.00025654,0.00038799,-0.00020613,-0.03501 650,-0.00951028,-0.01024500,-0.15398887,-0.04860501,-0.03138940,-0.002 78973,-0.00157355,-0.00111611,0.00055308,0.00047699,-0.00026245,0.5161 8249,-0.00016643,-0.00038747,-0.00039040,0.00021526,0.00020645,-0.0002 1850,-0.00012417,-0.00001136,0.00035387,-0.00013149,0.00029051,0.00001 477,0.00308471,-0.00253284,-0.00205171,-0.00079316,-0.00071011,0.00016 981,0.01354369,0.00989673,0.00669212,-0.04835099,-0.10988322,-0.019691 05,-0.02690546,-0.01371438,-0.01157386,-0.00417633,-0.00253153,-0.0013 8544,-0.04274078,0.55685006,0.00026768,-0.00027052,-0.00038247,-0.0002 2793,-0.00002614,0.00019210,-0.00006539,0.00029677,0.00003188,-0.00000 023,-0.00004933,0.00018889,0.00187091,-0.00134727,0.00012283,0.0001577 4,-0.00002276,-0.00024444,0.00414032,0.00502054,0.00247027,-0.03182111 ,-0.02029278,-0.09458600,0.01224723,0.00630313,0.00509591,-0.02890246, -0.01716257,-0.00881103,-0.02760133,-0.01656684,0.56329598,-0.00011936 ,-0.00007393,-0.00015863,0.00009051,0.00011497,-0.00010097,0.00001318, 0.00002792,0.00013584,-0.00006106,0.00008556,-0.00000580,-0.00009183,- 0.00054924,0.00057859,0.00035557,0.00054589,-0.00027234,0.00103940,-0. 00159887,0.00108230,-0.00299300,-0.02581419,0.01301134,-0.00463065,-0. 00257912,-0.00202180,0.00116574,0.00071109,0.00010462,-0.04856293,-0.0 1421489,0.00749930,0.05273231,-0.00010967,0.00001252,-0.00014539,0.000 08989,0.00006973,-0.00003636,-0.00000047,0.00002309,0.00010734,-0.0000 5431,0.00002317,-0.00000342,-0.00017912,-0.00030541,0.00034771,0.00013 869,0.00029405,-0.00014805,0.00086300,-0.00074251,0.00007980,-0.002030 39,-0.01409803,0.00656132,-0.00247854,-0.00025606,-0.00151232,0.000271 76,0.00019721,-0.00016822,-0.01660840,-0.26483422,0.10649256,0.0201349 3,0.28704959,-0.00006278,-0.00004039,-0.00001233,0.00002561,0.00000608 ,-0.00004739,-0.00000134,-0.00001510,0.00004420,-0.00002690,0.00002709 ,-0.00000516,-0.00000661,-0.00014110,-0.00008193,-0.00002121,-0.000036 59,-0.00001623,0.00047011,0.00069172,0.00022725,-0.00045213,-0.0117975 3,0.00546966,-0.00254730,-0.00142087,0.00010907,0.00073998,-0.00017982 ,0.00059102,0.00875857,0.10742273,-0.10165525,-0.00697440,-0.11578726, 0.10559738,-0.00005201,0.00010708,0.00012179,-0.00000808,-0.00004590,0 .00002795,0.00001300,0.00001784,-0.00003158,-0.00000436,-0.00006835,-0 .00001769,-0.00052939,0.00109847,0.00063999,0.00020216,0.00018017,-0.0 0005620,-0.00333262,-0.00400066,-0.00274926,-0.02140215,0.01447240,0.0 0639043,0.00080082,-0.00008996,0.00071788,0.00076288,0.00037182,-0.000 42211,-0.22810241,0.11690676,0.04843161,0.00273523,-0.00172553,-0.0012 3713,0.24929613,0.00002757,0.00006969,0.00004513,-0.00001618,-0.000014 03,0.00001837,0.00000636,-0.00000427,-0.00004009,0.00001901,-0.0000300 9,-0.00000812,-0.00081041,0.00043149,0.00053287,0.00024567,0.00027520, 0.00001192,-0.00303864,-0.00230496,-0.00142383,-0.01657573,0.00912804, 0.00435266,0.00062152,0.00080475,0.00053588,0.00081493,0.00054483,0.00 023178,0.11876543,-0.12307059,-0.03136170,0.02380276,-0.01394533,-0.00 813322,-0.12614230,0.13062330,0.00000668,0.00003297,0.00006380,0.00000 313,-0.00001750,-0.00000816,0.00000502,-0.00001379,-0.00000757,0.00000 642,-0.00000637,-0.00001160,-0.00027529,0.00038083,0.00042397,0.000042 11,-0.00003418,0.00008989,-0.00154076,-0.00109836,-0.00084321,-0.00995 743,0.00661692,0.00163632,0.00065262,0.00006294,0.00018460,0.00018883, 0.00061191,0.00024998,0.04944843,-0.03151114,-0.06063392,-0.01314042,0 .00716793,0.00305727,-0.05176475,0.03554026,0.06123425,0.00000384,-0.0 0008284,-0.00013531,-0.00001724,0.00000490,0.00000962,-0.00000312,0.00 011463,0.00009135,-0.00004843,0.00002313,0.00006217,0.00023985,-0.0002 2426,0.00009388,0.00005737,-0.00010594,0.00007723,0.00186835,-0.000386 26,-0.00197126,0.00011256,-0.00325284,-0.02907797,0.00108295,0.0004090 1,0.00067234,-0.00450044,-0.00296117,-0.00163756,-0.04857893,0.0017913 4,0.01214822,-0.00121236,0.00069821,0.00169006,-0.00029598,0.00188985, 0.02698402,0.05185444,-0.00000617,-0.00002593,-0.00012144,-0.00001898, -0.00001280,0.00002425,0.00000149,0.00006816,0.00005304,-0.00003135,-0 .00000399,0.00003935,0.00014137,-0.00008633,0.00008909,0.00005963,-0.0 0003862,-0.00002630,0.00085610,0.00034441,0.00059255,0.00072642,-0.003 18586,-0.01772298,0.00075411,0.00016512,-0.00014030,-0.00319152,-0.001 04633,-0.00074824,0.00150274,-0.05220268,-0.03193769,-0.00159528,0.005 80332,0.02934698,-0.00023221,-0.00258952,-0.01745758,0.00126924,0.0524 1906,0.00002056,-0.00003389,-0.00007302,-0.00000843,0.00000420,0.00000 094,0.00000652,0.00007312,0.00007751,-0.00003245,0.00002348,0.00001761 ,0.00010362,0.00005790,0.00009897,0.00004232,-0.00020344,0.00017222,0. 00098130,-0.00026161,0.00031746,0.00011563,-0.00137216,-0.00994533,-0. 00015355,-0.00035266,0.00060904,-0.00169946,-0.00132812,0.00102268,0.0 1099179,-0.03271444,-0.30652278,0.00103858,-0.00274791,-0.01301746,0.0 0014708,-0.00009122,-0.00580947,-0.01010831,0.03795727,0.33275316,-0.0 0052474,0.01276035,0.00407479,0.00056400,-0.00062518,-0.00014521,0.000 16823,-0.00192314,-0.00073919,0.00018651,-0.00036395,-0.00033568,-0.23 527744,-0.00139370,0.08050120,-0.01828733,-0.01055940,0.01734036,-0.04 347351,0.00733574,0.02332952,-0.00290720,-0.00603661,-0.00324197,-0.00 019450,0.00044081,-0.00043747,0.00039403,-0.00047478,0.00008438,-0.001 45474,0.00183198,0.00093787,0.00030026,0.00003652,0.00010967,-0.000834 41,-0.00033533,-0.00035481,-0.00002157,-0.00002907,-0.00025670,0.35394 105,0.03791329,-0.02349060,-0.02837511,0.00044815,0.00254412,0.0001487 1,0.00007169,-0.00739173,-0.00089112,0.00123065,0.00185415,0.00003012, 0.02562963,-0.09441812,-0.03644214,-0.01096532,-0.00289260,0.00424740, 0.00083240,0.00760601,0.01043969,-0.00107076,-0.00076577,-0.00205046,- 0.00031409,0.00036389,-0.00026442,0.00021321,-0.00047345,-0.00000310,- 0.00025525,0.00049368,0.00032457,0.00020796,0.00003907,0.00004701,-0.0 0021440,-0.00011171,-0.00007091,0.00000178,0.00000660,-0.00010577,-0.0 1491892,0.39621565,0.00677544,-0.00944066,-0.00897071,-0.00033108,0.00 167545,0.00083872,-0.00016229,-0.00093506,0.00025956,0.00022553,-0.000 10538,0.00012580,0.11221895,-0.02132224,-0.08098770,0.03285165,0.01127 562,-0.02519131,-0.00388989,0.00368456,0.00486044,-0.00202771,-0.00064 430,0.00048857,0.00052194,-0.00040824,0.00023231,-0.00019331,0.0004058 4,0.00006957,-0.00026459,0.00017486,-0.00020314,-0.00027634,-0.0001334 7,-0.00001315,-0.00002577,-0.00005452,-0.00001115,0.00005033,0.0000043 5,0.00010900,-0.15613404,0.08307810,0.13025435,-0.00435808,-0.00028757 ,0.00347274,-0.00004099,-0.00010407,-0.00024780,0.00073533,0.00147798, 0.00012777,0.00036995,0.00052570,0.00042099,-0.00488467,0.03708766,0.0 1320296,0.00443830,0.00626260,-0.00432680,0.00014297,-0.00241843,-0.00 101905,0.00097256,0.00054759,0.00077509,-0.00013671,0.00013639,0.00006 188,-0.00024329,0.00016380,0.00012611,0.00012372,0.00000740,0.00001868 ,0.00009279,0.00001278,-0.00003456,-0.00000979,0.00008844,-0.00001005, 0.00004466,-0.00002348,0.00001711,-0.06302219,-0.05267149,0.02354213,0 .38257506,0.00580000,0.00266352,-0.00102105,0.00040695,-0.00105319,-0. 00029391,-0.00078482,-0.00178689,0.00014993,0.00020279,0.00035438,-0.0 0013700,0.00040156,-0.03309496,-0.00209798,0.00079364,0.00484273,0.000 39443,-0.00765708,0.00114086,0.00046740,-0.00073089,-0.00062106,-0.000 05815,-0.00008258,0.00002488,-0.00004991,-0.00011792,0.00013370,0.0002 4784,-0.00024181,0.00034149,0.00000560,-0.00002746,-0.00000177,-0.0000 2934,-0.00004847,-0.00005996,-0.00003747,0.00005420,-0.00000328,0.0000 9990,0.04205963,-0.24085508,-0.07008703,0.11201859,0.37521453,0.004070 69,-0.00010863,0.00261812,0.00040120,-0.00174944,-0.00037415,0.0000974 7,-0.00101182,0.00065662,0.00022022,0.00064863,-0.00008238,-0.00330429 ,-0.02406694,-0.01693491,-0.00477339,-0.00542292,0.00540847,-0.0017787 7,0.00253705,-0.00066447,0.00003286,-0.00069846,0.00042108,0.00004592, -0.00003901,-0.00012613,-0.00026731,0.00010050,0.00010041,-0.00007762, 0.00007962,-0.00001858,-0.00000385,0.00000615,-0.00000727,-0.00002430, -0.00003131,0.00001184,0.00003749,-0.00000842,0.00003598,0.04454685,-0 .01564041,-0.02928866,-0.22591325,-0.01002385,0.14952731,-0.00188187,0 .00037286,0.00137670,-0.00009834,-0.00010835,0.00013433,0.00000603,0.0 0066415,0.00019056,-0.00014703,-0.00033676,-0.00010538,0.01209168,0.00 672268,-0.01221445,-0.00420541,-0.00793091,0.00513457,-0.00121936,0.00 916160,-0.00248657,-0.00007311,-0.00133505,0.00025060,0.00049877,-0.00 042551,-0.00005785,0.00005387,0.00000725,-0.00018313,-0.00004878,-0.00 023407,-0.00013912,-0.00020648,-0.00000700,0.00003923,0.00013555,-0.00 009158,0.00004388,-0.00005651,0.00002921,0.00001697,-0.00397527,0.0084 9535,0.00097625,-0.29229476,-0.14878708,0.17240962,0.27973728,-0.00060 681,0.00025598,0.00021478,-0.00005839,0.00026356,-0.00003224,0.0000575 1,0.00033638,0.00001962,0.00005899,0.00017877,0.00010334,0.00053101,-0 .00005794,-0.00113183,0.00012795,-0.00118021,-0.00096939,0.00529178,-0 .00168181,-0.00052299,-0.00009196,-0.00105038,0.00040362,0.00017040,-0 .00010458,-0.00005981,-0.00015270,0.00009193,0.00002216,-0.00017283,0. 00021984,0.00007529,-0.00000773,0.00000155,0.00003043,-0.00009885,-0.0 0004141,-0.00003868,0.00001557,0.00000844,-0.00002959,-0.03633208,-0.0 3754869,0.01770854,-0.10255784,-0.11351999,0.05041324,0.13401827,0.156 87672,0.00060791,-0.00006940,-0.00104536,0.00004074,0.00027087,-0.0000 0522,0.00004918,-0.00030559,-0.00006016,0.00009549,0.00007025,0.000096 24,-0.00510494,-0.00244224,0.00839372,0.00168923,0.00049303,-0.0019966 3,-0.00017308,-0.00091733,0.00339897,-0.00013692,0.00078388,-0.0008712 4,-0.00023941,0.00020230,0.00002956,0.00028161,-0.00020145,-0.00006168 ,0.00007047,0.00002490,0.00012468,0.00007784,0.00002302,0.00002421,-0. 00001251,0.00000945,-0.00003508,-0.00003726,0.00002525,-0.00007339,-0. 00975178,-0.01412722,-0.00009952,0.18347776,0.08231468,-0.11079705,-0. 16655330,-0.06745716,0.11086464,-0.00113827,0.00065415,-0.00030398,0.0 0006048,-0.00020542,0.00022846,0.00000440,0.00011619,0.00000740,-0.000 04424,-0.00053784,0.00011355,0.00004893,-0.00642145,-0.02111925,0.0004 5172,0.00340456,-0.00338783,-0.05116620,0.00463921,0.01813745,-0.00311 697,0.00578233,0.02703381,0.00091296,-0.00007881,-0.00053571,-0.004244 92,0.00298237,0.00092552,0.00178637,0.00026021,0.00149106,-0.00008022, -0.00016239,-0.00005082,0.00025334,-0.00002320,-0.00031153,-0.00036489 ,-0.00019607,-0.00087428,0.00246452,-0.00050954,0.00032639,-0.00026220 ,0.00067953,0.00073104,0.00013197,0.00079108,-0.00139451,0.05553686,-0 .00059102,0.00053932,-0.00046820,0.00006907,-0.00019352,0.00020496,0.0 0013880,0.00021104,0.00014268,-0.00010826,-0.00036450,0.00021682,-0.00 033510,-0.00329990,-0.01157325,0.00012044,0.00211060,-0.00254956,0.002 90863,-0.05916600,-0.05926304,0.00167104,-0.00192595,-0.01761453,-0.00 046556,0.00026840,0.00034146,0.00333275,-0.00106327,-0.00036706,-0.000 93702,0.00047749,0.00056955,0.00003574,-0.00001155,0.00006703,-0.00024 207,-0.00011711,0.00011000,0.00031482,0.00032265,0.00040950,0.00219554 ,0.00017001,-0.00023672,-0.00005660,0.00008742,0.00036289,0.00054673,- 0.00004920,0.00060954,-0.00830828,0.06654783,-0.00074414,0.00012860,-0 .00041514,-0.00002171,-0.00021230,-0.00001499,0.00005866,0.00009079,0. 00009625,0.00001942,-0.00023171,-0.00004198,0.00082344,-0.00193547,-0. 00906206,-0.00071287,-0.00049179,-0.00024947,0.01923886,-0.04516768,-0 .29461126,0.00030525,-0.00254420,-0.00500352,0.00042783,-0.00055933,0. 00010894,0.00024191,-0.00073004,0.00092978,-0.00045719,0.00046733,0.00 091105,0.00001849,-0.00002812,-0.00009117,-0.00006718,0.00009367,0.000 27794,0.00070673,0.00019508,0.00011785,-0.00003406,-0.00107001,0.00160 872,0.00068805,0.00089624,0.00089055,-0.00028639,0.00041134,-0.0011428 5,-0.01934066,0.04599032,0.32474148,-0.00345171,-0.00087470,0.00279401 ,-0.00048068,-0.00117490,-0.00004703,0.00000096,0.00008034,-0.00029775 ,0.00000791,-0.00095471,-0.00015463,-0.00915694,-0.03183885,-0.0113828 3,-0.01245013,-0.02858828,-0.00693199,-0.05847918,0.00519549,-0.003684 24,0.00257556,0.03095441,-0.01531661,-0.00608334,0.00395800,0.00126212 ,0.00134139,-0.00135320,0.00032245,0.00058784,0.00004634,0.00007603,-0 .00011296,0.00127386,-0.00046330,0.00032810,0.00074191,-0.00013628,-0. 00009210,0.00019430,-0.00050122,0.00449979,-0.00015365,0.00117283,-0.0 2028223,-0.00095746,0.00867497,0.00670105,-0.00193820,-0.00238533,-0.0 0013380,0.00176516,-0.00166556,0.11570534,-0.00629700,0.00010405,0.002 08757,-0.00006993,-0.00068025,-0.00006791,0.00025347,0.00074195,0.0003 0247,-0.00040630,-0.00163877,-0.00026349,-0.02850277,-0.05343521,-0.00 504622,-0.01327529,-0.01940773,-0.00583866,0.01008552,-0.16714235,0.00 050182,0.00500654,-0.04028862,0.01516934,0.00678037,-0.00275214,-0.002 08974,-0.00125134,0.00091885,-0.00004671,-0.00300090,0.00111791,-0.000 31278,0.00098419,0.00090474,0.00011307,-0.00029520,0.00035501,-0.00023 928,0.00026384,0.00004104,0.00036338,0.00262064,-0.00281730,-0.0005516 1,0.00381748,0.00502081,-0.00083705,-0.00529961,-0.00269482,0.00175434 ,-0.00128487,0.00283109,0.00129517,0.03489837,0.34083394,0.00230061,-0 .00063059,0.00605872,-0.00073534,-0.00210106,-0.00020369,-0.00023678,0 .00013627,-0.00029152,0.00017201,0.00080451,-0.00002661,0.00647654,0.0 2547746,-0.05046844,-0.03505575,-0.05049670,0.01430289,0.00703112,0.02 870633,-0.07541679,-0.00395284,0.00260609,0.00427260,0.00028293,-0.000 70617,-0.00058023,-0.00164205,-0.00056060,-0.00042986,0.00053256,-0.00 048770,0.00101311,0.00016326,0.00030082,-0.00014049,0.00018647,0.00009 679,0.00006339,0.00017526,-0.00004538,-0.00015920,-0.01059524,-0.00851 045,0.02245059,0.01197355,0.00595130,-0.00795568,-0.00792706,0.0009655 6,0.00055786,0.00229938,0.03840883,-0.01903996,0.05573910,0.00656254,0 .33583989,-0.00150031,0.00218419,-0.00443817,0.00064169,0.00010521,0.0 0045612,0.00033356,-0.00068156,-0.00008280,-0.00016417,-0.00068232,-0. 00005587,-0.00752367,-0.05095003,0.08143452,0.01928272,0.06143521,-0.0 3739996,-0.00796994,0.00137780,-0.01865619,-0.00097670,0.00100138,0.00 070700,0.00063228,-0.00081761,0.00003681,0.00028531,0.00038243,-0.0014 6045,0.00013926,0.00015010,-0.00052908,-0.00045414,-0.00016383,0.00004 524,0.00004401,0.00000992,0.00011019,-0.00007244,-0.00021047,0.0001529 2,0.00745454,0.00602932,-0.01535645,-0.00396043,-0.00298132,0.00487443 ,0.00485073,0.00095482,-0.00060117,-0.00109983,-0.00205481,0.00080111, -0.02102485,-0.00502721,-0.02718775,0.01108240,-0.00177495,0.00319264, -0.00617129,0.00085403,0.00052206,0.00053045,0.00055239,-0.00044904,-0 .00012631,-0.00031274,-0.00086068,0.00006364,-0.01526713,-0.05562040,0 .10035024,0.04015825,0.05358082,-0.04320980,-0.00731529,0.00767175,0.0 2701098,0.00168654,0.00111499,0.00002777,-0.00020266,0.00025119,0.0010 2848,0.00055050,0.00022491,0.00189929,-0.00025543,-0.00001576,0.000262 35,-0.00019029,-0.00022319,-0.00017093,0.00004937,0.00005665,0.0000015 0,0.00016281,0.00001654,0.00025204,0.00371094,0.00147186,-0.01408811,- 0.00402692,0.00117187,0.00549018,0.00453781,-0.00030414,-0.00106112,-0 .00158176,-0.00737485,0.00340209,-0.01127424,-0.06201218,-0.04647784,- 0.01006125,0.05758496,-0.00250137,-0.00084475,-0.00366058,0.00028508,0 .00169081,-0.00015814,-0.00004299,0.00062442,0.00027149,-0.00006921,-0 .00054555,-0.00007386,0.00111155,-0.00281276,0.01408763,0.01276362,0.0 1550485,-0.03621088,-0.01040506,0.02315543,-0.06398346,-0.00046394,-0. 00273551,0.00226453,0.00103603,-0.00096800,0.00094755,-0.00086719,0.00 137322,0.00034033,-0.00023321,0.00119108,-0.00038910,-0.00075563,-0.00 037614,-0.00003223,-0.00025473,-0.00032478,0.00006691,0.00016897,-0.00 011887,0.00026824,0.01110148,0.00923552,-0.01653227,-0.00635329,-0.006 69163,0.00657890,0.00938054,-0.00012623,-0.00730171,-0.00397548,0.0046 3878,-0.00001015,-0.02707474,-0.01285628,-0.22984659,0.01714956,-0.029 01362,0.33337340\\-0.00000026,-0.00000014,-0.00000308,-0.00000100,0.00 000090,-0.00000139,-0.00000081,0.00000049,-0.00000002,0.00000052,0.000 00094,-0.00000131,-0.00000534,0.00000394,-0.00000219,0.00000021,-0.000 00218,0.00000229,0.00000463,0.00000742,-0.00000281,-0.00000018,-0.0000 0111,0.00000047,0.00000106,0.00000072,-0.00000029,-0.00000018,0.000000 66,0.00000015,-0.00000027,-0.00000069,0.00000015,-0.00000030,-0.000000 79,0.00000118,-0.00000065,-0.00000024,0.00000045,-0.00000027,-0.000001 02,-0.00000009,0.00000429,-0.00001527,-0.00000456,0.00000084,0.0000157 2,0.00000059,-0.00000011,-0.00000058,0.00000421,-0.00000005,-0.0000026 1,0.00000029,0.00000050,0.00000164,0.00001595,-0.00000264,-0.00000780, -0.00000999\\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 3 days 7 hours 2 minutes 57.6 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 16:49:36 2017.