Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224506/Gau-51679.inp" -scrdir="/scratch/7224506/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 51690. 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-rs-avtz-14-ts040.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 0.03765 2.04088 -1.00064 1 1.02178 2.38955 -0.66136 1 0.09904 1.83213 -2.07328 1 -0.68164 2.85017 -0.84142 6 -0.40265 0.79695 -0.2689 1 -1.51035 0.2333 -0.79394 6 0.31547 -0.5583 -0.54746 1 0.6085 -0.54935 -1.60571 6 1.48513 -0.9623 0.34828 1 1.68491 -2.02332 0.15001 1 1.19135 -0.88213 1.39998 6 2.7568 -0.14239 0.09232 1 2.62519 0.91007 0.36592 1 3.58361 -0.53479 0.69381 1 3.06144 -0.18691 -0.96065 8 -0.61836 1.11832 1.04906 8 -1.22801 0.05901 1.83876 1 -1.26985 -0.7162 1.22555 8 -0.74639 -1.5197 -0.37403 8 -1.85328 -0.95407 -1.09384 Add virtual bond connecting atoms C5 and H6 Dist= 2.55D+00. Add virtual bond connecting atoms O20 and H6 Dist= 2.40D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0978 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0945 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5089 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.3492 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5588 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.3736 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2718 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0981 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5276 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4429 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0977 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0949 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5346 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0954 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0952 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0971 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4551 calculate D2E/DX2 analytically ! ! R19 R(17,18) 0.9893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4364 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.2504 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.0214 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.9347 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6929 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.5363 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.3224 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.2821 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 119.7128 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 108.5571 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 86.8745 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 110.0108 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 116.5646 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 134.6832 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 106.7418 calculate D2E/DX2 analytically ! ! A15 A(5,7,9) 118.5462 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 102.6377 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 111.279 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 108.5206 calculate D2E/DX2 analytically ! ! A19 A(9,7,19) 108.4682 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 106.802 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 109.7807 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 113.2902 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 107.0438 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.6017 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.0866 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.847 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.0341 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.6248 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.3248 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.1858 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.6357 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 114.5933 calculate D2E/DX2 analytically ! ! A33 A(16,17,18) 104.5826 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 104.1517 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 92.3891 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -170.8707 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -70.6627 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 66.6215 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -50.7962 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 49.4118 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -173.3041 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 68.8116 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 169.0196 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -53.6963 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 134.2941 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) 13.1696 calculate D2E/DX2 analytically ! ! D12 D(16,5,6,20) -104.0088 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) -33.3531 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,9) 93.1637 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -147.394 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 81.7728 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,9) -151.7103 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) -32.2681 calculate D2E/DX2 analytically ! ! D19 D(16,5,7,8) -167.3814 calculate D2E/DX2 analytically ! ! D20 D(16,5,7,9) -40.8645 calculate D2E/DX2 analytically ! ! D21 D(16,5,7,19) 78.5777 calculate D2E/DX2 analytically ! ! D22 D(1,5,16,17) 171.7796 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,17) 47.3091 calculate D2E/DX2 analytically ! ! D24 D(7,5,16,17) -49.4221 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) 12.8935 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,10) 166.6809 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,11) 50.9613 calculate D2E/DX2 analytically ! ! D28 D(5,7,9,12) -72.5545 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -69.0013 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 175.2791 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) 51.7633 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,10) 50.3043 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,11) -65.4153 calculate D2E/DX2 analytically ! ! D34 D(19,7,9,12) 171.0688 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) 45.6599 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -67.0737 calculate D2E/DX2 analytically ! ! D37 D(9,7,19,20) 171.9026 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 65.9992 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) -174.812 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -55.3762 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -174.8332 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -55.6444 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 63.7914 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -57.3486 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 61.8402 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) -178.7241 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,18) 5.3263 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) -34.0841 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 0.037647 2.040882 -1.000637 2 1 0 1.021779 2.389550 -0.661357 3 1 0 0.099044 1.832126 -2.073282 4 1 0 -0.681643 2.850165 -0.841422 5 6 0 -0.402651 0.796946 -0.268898 6 1 0 -1.510349 0.233302 -0.793944 7 6 0 0.315466 -0.558295 -0.547460 8 1 0 0.608500 -0.549345 -1.605714 9 6 0 1.485125 -0.962302 0.348280 10 1 0 1.684910 -2.023318 0.150006 11 1 0 1.191352 -0.882134 1.399978 12 6 0 2.756801 -0.142390 0.092317 13 1 0 2.625192 0.910074 0.365922 14 1 0 3.583615 -0.534792 0.693807 15 1 0 3.061442 -0.186911 -0.960650 16 8 0 -0.618358 1.118322 1.049058 17 8 0 -1.228012 0.059006 1.838756 18 1 0 -1.269851 -0.716204 1.225549 19 8 0 -0.746386 -1.519702 -0.374033 20 8 0 -1.853283 -0.954071 -1.093845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097814 0.000000 3 H 1.094493 1.776427 0.000000 4 H 1.094380 1.773763 1.778582 0.000000 5 C 1.508867 2.172421 2.139883 2.149728 0.000000 6 H 2.388799 3.328462 2.604437 2.745356 1.349208 7 C 2.652975 3.033421 2.844131 3.563459 1.558835 8 H 2.720527 3.114436 2.479833 3.715546 2.149884 9 C 3.596371 3.531143 3.948925 4.543697 2.653217 10 H 4.533782 4.535577 4.724662 5.507662 3.533735 11 H 3.954492 3.870630 4.541352 4.739413 2.853998 12 C 3.654453 3.160545 3.956287 4.652972 3.315866 13 H 3.137132 2.411449 3.630609 4.019551 3.095743 14 H 4.698843 4.117189 5.039972 5.657498 4.311687 15 H 3.756061 3.299690 3.753700 4.821694 3.666938 16 O 2.341519 2.689161 3.282254 2.564605 1.373616 17 O 3.686716 4.091890 4.495450 3.907997 2.380752 18 H 3.777165 4.296241 4.387499 4.163814 2.296743 19 O 3.699338 4.300141 3.851876 4.395268 2.344369 20 O 3.543169 4.430895 3.540307 3.988567 2.418870 6 7 8 9 10 6 H 0.000000 7 C 2.005238 0.000000 8 H 2.400214 1.098112 0.000000 9 C 3.421551 1.527637 2.181077 0.000000 10 H 4.024060 2.123235 2.532550 1.097717 0.000000 11 H 3.654679 2.159760 3.079716 1.094896 1.763046 12 C 4.374377 2.557813 2.768414 1.534579 2.165680 13 H 4.348104 2.885344 3.175579 2.192226 3.087967 14 H 5.362074 3.496011 3.760228 2.169289 2.473158 15 H 4.594088 2.801613 2.562107 2.190731 2.549664 16 O 2.230597 2.496386 3.366617 3.040514 3.997904 17 O 2.653526 2.908163 3.950600 3.259709 3.958922 18 H 2.244494 2.383637 3.401778 2.901734 3.405283 19 O 1.957802 1.442883 2.072281 2.410824 2.537606 20 O 1.271770 2.271266 2.546800 3.636586 3.899906 11 12 13 14 15 11 H 0.000000 12 C 2.169753 0.000000 13 H 2.517375 1.095382 0.000000 14 H 2.518382 1.095167 1.764574 0.000000 15 H 3.090815 1.097054 1.775805 1.769439 0.000000 16 O 2.720298 3.727794 3.321244 4.529411 4.391297 17 O 2.632792 4.355381 4.211976 4.981492 5.128018 18 H 2.472949 4.222251 4.307563 4.885877 4.880545 19 O 2.703412 3.792992 4.221242 4.567192 4.076764 20 O 3.936258 4.828942 5.065836 5.738585 4.976022 16 17 18 19 20 16 O 0.000000 17 O 1.455146 0.000000 18 H 1.954758 0.989305 0.000000 19 O 3.000125 2.760565 1.865017 0.000000 20 O 3.226745 3.165034 2.403448 1.436415 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 0.037647 2.040882 -1.000637 2 1 0 1.021779 2.389550 -0.661357 3 1 0 0.099044 1.832126 -2.073282 4 1 0 -0.681643 2.850165 -0.841422 5 6 0 -0.402651 0.796946 -0.268898 6 1 0 -1.510349 0.233302 -0.793944 7 6 0 0.315466 -0.558295 -0.547460 8 1 0 0.608500 -0.549345 -1.605714 9 6 0 1.485125 -0.962302 0.348280 10 1 0 1.684910 -2.023318 0.150006 11 1 0 1.191352 -0.882134 1.399978 12 6 0 2.756801 -0.142391 0.092317 13 1 0 2.625192 0.910074 0.365922 14 1 0 3.583615 -0.534793 0.693807 15 1 0 3.061442 -0.186912 -0.960650 16 8 0 -0.618358 1.118322 1.049058 17 8 0 -1.228012 0.059006 1.838756 18 1 0 -1.269851 -0.716204 1.225549 19 8 0 -0.746386 -1.519702 -0.374033 20 8 0 -1.853283 -0.954071 -1.093845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7241266 1.3419964 1.1920770 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 516.4549284870 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 516.4422613064 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-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) = -497.810664618 A.U. after 20 cycles NFock= 20 Conv=0.55D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7594, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.91202125D+02 **** Warning!!: The largest beta MO coefficient is 0.91024007D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.74D-01 1.11D-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= 1.06D-02 2.37D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.83D-04 3.43D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D-05 5.77D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.04D-07 7.78D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.87D-09 7.18D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.80D-11 5.12D-07. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.40D-13 4.66D-08. 17 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.09D-14 1.06D-08. 13 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.41D-14 6.25D-09. 13 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.76D-14 1.22D-08. 11 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.88D-14 7.43D-09. 9 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.89D-14 7.43D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 6.09D-15 3.77D-09. 2 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 2.91D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 515 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 -- -19.36279 -19.33271 -19.32582 -19.31116 -10.38958 Alpha occ. eigenvalues -- -10.37506 -10.31375 -10.31016 -10.29813 -1.26237 Alpha occ. eigenvalues -- -1.23220 -1.05582 -0.99497 -0.90440 -0.87403 Alpha occ. eigenvalues -- -0.80419 -0.74368 -0.71210 -0.64469 -0.62070 Alpha occ. eigenvalues -- -0.60645 -0.57109 -0.55362 -0.53989 -0.53391 Alpha occ. eigenvalues -- -0.52184 -0.51470 -0.49722 -0.49155 -0.47653 Alpha occ. eigenvalues -- -0.46674 -0.45036 -0.43719 -0.42401 -0.39504 Alpha occ. eigenvalues -- -0.35625 -0.31462 Alpha virt. eigenvalues -- 0.02446 0.03202 0.03798 0.04267 0.05251 Alpha virt. eigenvalues -- 0.05476 0.05728 0.05824 0.06754 0.06969 Alpha virt. eigenvalues -- 0.08141 0.08205 0.09733 0.10089 0.10444 Alpha virt. eigenvalues -- 0.10968 0.11289 0.11630 0.11920 0.12362 Alpha virt. eigenvalues -- 0.12690 0.13686 0.14257 0.14679 0.14784 Alpha virt. eigenvalues -- 0.15276 0.15860 0.16012 0.16365 0.17443 Alpha virt. eigenvalues -- 0.17591 0.18932 0.19477 0.19809 0.20126 Alpha virt. eigenvalues -- 0.20760 0.21268 0.21721 0.22153 0.22698 Alpha virt. eigenvalues -- 0.23646 0.24226 0.24721 0.24848 0.25449 Alpha virt. eigenvalues -- 0.25625 0.26069 0.26875 0.27015 0.27609 Alpha virt. eigenvalues -- 0.28194 0.28341 0.28657 0.29018 0.30124 Alpha virt. eigenvalues -- 0.30274 0.31139 0.31416 0.31928 0.32966 Alpha virt. eigenvalues -- 0.33398 0.33804 0.34038 0.34425 0.35050 Alpha virt. eigenvalues -- 0.35704 0.36026 0.36691 0.36863 0.37218 Alpha virt. eigenvalues -- 0.37473 0.37905 0.38480 0.39491 0.39738 Alpha virt. eigenvalues -- 0.40517 0.40748 0.41240 0.41805 0.42062 Alpha virt. eigenvalues -- 0.42371 0.42974 0.43589 0.44563 0.45100 Alpha virt. eigenvalues -- 0.45534 0.46174 0.46663 0.47088 0.48022 Alpha virt. eigenvalues -- 0.48348 0.48434 0.48885 0.49617 0.49917 Alpha virt. eigenvalues -- 0.50416 0.50832 0.51557 0.52489 0.52883 Alpha virt. eigenvalues -- 0.53591 0.54155 0.54757 0.55115 0.55574 Alpha virt. eigenvalues -- 0.55792 0.56194 0.56508 0.57692 0.58295 Alpha virt. eigenvalues -- 0.58890 0.59700 0.60390 0.61666 0.61930 Alpha virt. eigenvalues -- 0.62145 0.62585 0.64353 0.64750 0.65453 Alpha virt. eigenvalues -- 0.65887 0.66613 0.66898 0.67859 0.69064 Alpha virt. eigenvalues -- 0.69847 0.70736 0.71559 0.71921 0.72962 Alpha virt. eigenvalues -- 0.73669 0.73896 0.75073 0.76299 0.76820 Alpha virt. eigenvalues -- 0.77414 0.77726 0.79084 0.79727 0.80195 Alpha virt. eigenvalues -- 0.80552 0.80703 0.81715 0.82197 0.83118 Alpha virt. eigenvalues -- 0.84238 0.84309 0.85123 0.85835 0.86248 Alpha virt. eigenvalues -- 0.86831 0.87169 0.87344 0.88916 0.89641 Alpha virt. eigenvalues -- 0.89825 0.89983 0.91283 0.92082 0.92453 Alpha virt. eigenvalues -- 0.93065 0.93752 0.95007 0.95604 0.96242 Alpha virt. eigenvalues -- 0.96731 0.97191 0.97481 0.98430 0.98793 Alpha virt. eigenvalues -- 0.99665 0.99718 1.00276 1.00754 1.01917 Alpha virt. eigenvalues -- 1.02788 1.03670 1.04063 1.04765 1.05031 Alpha virt. eigenvalues -- 1.05463 1.06224 1.06999 1.07683 1.08076 Alpha virt. eigenvalues -- 1.08886 1.09362 1.10240 1.11942 1.12746 Alpha virt. eigenvalues -- 1.13232 1.13503 1.14408 1.14717 1.15303 Alpha virt. eigenvalues -- 1.16082 1.16991 1.17441 1.19107 1.19335 Alpha virt. eigenvalues -- 1.20235 1.20533 1.21224 1.22060 1.22694 Alpha virt. eigenvalues -- 1.23079 1.23649 1.24219 1.24602 1.25071 Alpha virt. eigenvalues -- 1.26189 1.28254 1.28469 1.28900 1.30181 Alpha virt. eigenvalues -- 1.31686 1.32026 1.33336 1.34441 1.35526 Alpha virt. eigenvalues -- 1.36781 1.36959 1.37546 1.38462 1.38917 Alpha virt. eigenvalues -- 1.39688 1.40585 1.40954 1.42656 1.42780 Alpha virt. eigenvalues -- 1.43188 1.44625 1.45741 1.46256 1.46513 Alpha virt. eigenvalues -- 1.47981 1.48776 1.49123 1.50376 1.50597 Alpha virt. eigenvalues -- 1.52055 1.53062 1.53515 1.53641 1.54816 Alpha virt. eigenvalues -- 1.55549 1.55878 1.56327 1.57172 1.57917 Alpha virt. eigenvalues -- 1.58509 1.59411 1.60256 1.60714 1.61305 Alpha virt. eigenvalues -- 1.61798 1.62675 1.63400 1.64019 1.64588 Alpha virt. eigenvalues -- 1.66026 1.66740 1.67686 1.68488 1.68923 Alpha virt. eigenvalues -- 1.69786 1.70145 1.70558 1.70876 1.71994 Alpha virt. eigenvalues -- 1.73010 1.74088 1.75396 1.76367 1.76456 Alpha virt. eigenvalues -- 1.77503 1.78908 1.79199 1.81052 1.81294 Alpha virt. eigenvalues -- 1.82529 1.83600 1.84001 1.84566 1.85717 Alpha virt. eigenvalues -- 1.86675 1.87198 1.88662 1.89741 1.90534 Alpha virt. eigenvalues -- 1.91035 1.92078 1.93081 1.93955 1.95117 Alpha virt. eigenvalues -- 1.95478 1.97447 1.98364 1.99672 2.01198 Alpha virt. eigenvalues -- 2.02592 2.03268 2.05165 2.06281 2.08068 Alpha virt. eigenvalues -- 2.08274 2.08858 2.09839 2.10210 2.10706 Alpha virt. eigenvalues -- 2.11823 2.12970 2.13640 2.14435 2.16156 Alpha virt. eigenvalues -- 2.17221 2.17473 2.18613 2.20063 2.21495 Alpha virt. eigenvalues -- 2.21847 2.23393 2.25264 2.26698 2.27215 Alpha virt. eigenvalues -- 2.27581 2.29019 2.30165 2.30552 2.32350 Alpha virt. eigenvalues -- 2.34266 2.35041 2.36245 2.36783 2.39086 Alpha virt. eigenvalues -- 2.40661 2.41496 2.42076 2.43787 2.46217 Alpha virt. eigenvalues -- 2.47996 2.48579 2.49101 2.51707 2.53107 Alpha virt. eigenvalues -- 2.54513 2.56329 2.57372 2.59192 2.60648 Alpha virt. eigenvalues -- 2.61533 2.63803 2.65892 2.66248 2.68614 Alpha virt. eigenvalues -- 2.69612 2.71503 2.71769 2.74108 2.76036 Alpha virt. eigenvalues -- 2.77801 2.80068 2.83253 2.84590 2.85914 Alpha virt. eigenvalues -- 2.86602 2.89941 2.91454 2.93267 2.95232 Alpha virt. eigenvalues -- 2.97123 2.98202 2.99785 3.01613 3.02295 Alpha virt. eigenvalues -- 3.03912 3.04671 3.08995 3.09569 3.11599 Alpha virt. eigenvalues -- 3.12612 3.18035 3.18214 3.20047 3.20695 Alpha virt. eigenvalues -- 3.22480 3.23786 3.24373 3.25634 3.27992 Alpha virt. eigenvalues -- 3.28816 3.30747 3.32003 3.32639 3.35339 Alpha virt. eigenvalues -- 3.35946 3.37340 3.39481 3.39631 3.40898 Alpha virt. eigenvalues -- 3.41794 3.42661 3.45583 3.46401 3.48704 Alpha virt. eigenvalues -- 3.49013 3.50579 3.52411 3.53265 3.53706 Alpha virt. eigenvalues -- 3.54794 3.57244 3.57686 3.57960 3.59563 Alpha virt. eigenvalues -- 3.62290 3.63933 3.64932 3.65198 3.66786 Alpha virt. eigenvalues -- 3.68106 3.69781 3.71203 3.72751 3.73276 Alpha virt. eigenvalues -- 3.74717 3.75623 3.76581 3.77629 3.78095 Alpha virt. eigenvalues -- 3.79697 3.80906 3.83112 3.84623 3.86057 Alpha virt. eigenvalues -- 3.87894 3.89307 3.90313 3.91971 3.93381 Alpha virt. eigenvalues -- 3.94869 3.95802 3.96401 3.96890 3.98440 Alpha virt. eigenvalues -- 4.00371 4.01440 4.02560 4.02987 4.05910 Alpha virt. eigenvalues -- 4.06345 4.07557 4.09835 4.10562 4.11771 Alpha virt. eigenvalues -- 4.13776 4.14696 4.16313 4.17963 4.19425 Alpha virt. eigenvalues -- 4.20641 4.22182 4.24487 4.25756 4.27227 Alpha virt. eigenvalues -- 4.28389 4.29528 4.30325 4.30894 4.33080 Alpha virt. eigenvalues -- 4.34178 4.35471 4.37124 4.37520 4.41734 Alpha virt. eigenvalues -- 4.42638 4.43014 4.44037 4.46200 4.48795 Alpha virt. eigenvalues -- 4.49758 4.50764 4.53074 4.54018 4.56810 Alpha virt. eigenvalues -- 4.58228 4.60084 4.60482 4.60894 4.63378 Alpha virt. eigenvalues -- 4.65379 4.66980 4.67471 4.68699 4.71673 Alpha virt. eigenvalues -- 4.73262 4.73678 4.75376 4.76813 4.77902 Alpha virt. eigenvalues -- 4.80438 4.82656 4.83165 4.86594 4.87214 Alpha virt. eigenvalues -- 4.88442 4.90391 4.91969 4.92557 4.95468 Alpha virt. eigenvalues -- 4.97245 4.97707 4.98644 5.00841 5.01233 Alpha virt. eigenvalues -- 5.03233 5.05130 5.06151 5.07118 5.08973 Alpha virt. eigenvalues -- 5.10291 5.12105 5.14382 5.16196 5.17235 Alpha virt. eigenvalues -- 5.19208 5.19956 5.21265 5.23225 5.25746 Alpha virt. eigenvalues -- 5.26325 5.28005 5.30602 5.31293 5.34174 Alpha virt. eigenvalues -- 5.36313 5.37940 5.38269 5.40979 5.41633 Alpha virt. eigenvalues -- 5.43858 5.45500 5.49496 5.51026 5.54748 Alpha virt. eigenvalues -- 5.57800 5.59189 5.62781 5.65581 5.71204 Alpha virt. eigenvalues -- 5.72858 5.75531 5.79208 5.86574 5.86957 Alpha virt. eigenvalues -- 5.88366 5.89960 5.91919 5.94856 5.96513 Alpha virt. eigenvalues -- 5.98254 6.03319 6.07194 6.08630 6.13005 Alpha virt. eigenvalues -- 6.17311 6.22597 6.24255 6.26696 6.32875 Alpha virt. eigenvalues -- 6.34143 6.46076 6.47519 6.49634 6.51893 Alpha virt. eigenvalues -- 6.54110 6.56665 6.58972 6.59872 6.61362 Alpha virt. eigenvalues -- 6.62786 6.64629 6.65302 6.67810 6.70924 Alpha virt. eigenvalues -- 6.72637 6.73494 6.76228 6.77523 6.85987 Alpha virt. eigenvalues -- 6.86930 6.88979 6.90608 6.93095 6.94334 Alpha virt. eigenvalues -- 6.95632 6.99984 7.03647 7.04750 7.06027 Alpha virt. eigenvalues -- 7.08311 7.10948 7.12737 7.13404 7.25388 Alpha virt. eigenvalues -- 7.26234 7.28991 7.38017 7.40879 7.43361 Alpha virt. eigenvalues -- 7.46158 7.51566 7.56924 7.57307 7.64416 Alpha virt. eigenvalues -- 7.87442 7.94405 7.96302 8.12838 8.37724 Alpha virt. eigenvalues -- 8.45326 14.16491 15.06831 15.29590 15.46806 Alpha virt. eigenvalues -- 16.94967 17.13595 17.90034 18.22217 19.10552 Beta occ. eigenvalues -- -19.35837 -19.33206 -19.32510 -19.30122 -10.38355 Beta occ. eigenvalues -- -10.37460 -10.31401 -10.31004 -10.29813 -1.25471 Beta occ. eigenvalues -- -1.22267 -1.04947 -0.97807 -0.89784 -0.86825 Beta occ. eigenvalues -- -0.79959 -0.73767 -0.70904 -0.62839 -0.60961 Beta occ. eigenvalues -- -0.59564 -0.56609 -0.54903 -0.53376 -0.52342 Beta occ. eigenvalues -- -0.51628 -0.50813 -0.49480 -0.48206 -0.47163 Beta occ. eigenvalues -- -0.45857 -0.44762 -0.42502 -0.41491 -0.36698 Beta occ. eigenvalues -- -0.34268 Beta virt. eigenvalues -- -0.06487 0.02511 0.03254 0.03859 0.04322 Beta virt. eigenvalues -- 0.05371 0.05653 0.05750 0.05947 0.06833 Beta virt. eigenvalues -- 0.07183 0.08290 0.08311 0.09858 0.10289 Beta virt. eigenvalues -- 0.10662 0.11089 0.11359 0.11753 0.11975 Beta virt. eigenvalues -- 0.12411 0.12786 0.13818 0.14412 0.14736 Beta virt. eigenvalues -- 0.14857 0.15364 0.15970 0.16073 0.16509 Beta virt. eigenvalues -- 0.17604 0.17724 0.19012 0.19580 0.19894 Beta virt. eigenvalues -- 0.20282 0.20911 0.21595 0.21870 0.22299 Beta virt. eigenvalues -- 0.22897 0.23864 0.24496 0.24922 0.25280 Beta virt. eigenvalues -- 0.25569 0.25723 0.26155 0.27068 0.27230 Beta virt. eigenvalues -- 0.27778 0.28369 0.28533 0.28788 0.29292 Beta virt. eigenvalues -- 0.30167 0.30491 0.31231 0.31498 0.32034 Beta virt. eigenvalues -- 0.33069 0.33540 0.33991 0.34238 0.34529 Beta virt. eigenvalues -- 0.35306 0.35785 0.36145 0.36823 0.36942 Beta virt. eigenvalues -- 0.37318 0.37618 0.37994 0.38656 0.39608 Beta virt. eigenvalues -- 0.39941 0.40754 0.40794 0.41360 0.41945 Beta virt. eigenvalues -- 0.42235 0.42448 0.43130 0.43691 0.44742 Beta virt. eigenvalues -- 0.45225 0.45665 0.46269 0.46825 0.47230 Beta virt. eigenvalues -- 0.48122 0.48411 0.48519 0.49096 0.49676 Beta virt. eigenvalues -- 0.50016 0.50546 0.50925 0.51676 0.52560 Beta virt. eigenvalues -- 0.53001 0.53701 0.54277 0.54824 0.55202 Beta virt. eigenvalues -- 0.55681 0.55831 0.56321 0.56683 0.57837 Beta virt. eigenvalues -- 0.58333 0.58958 0.59809 0.60448 0.61766 Beta virt. eigenvalues -- 0.62033 0.62246 0.62750 0.64411 0.64860 Beta virt. eigenvalues -- 0.65511 0.65976 0.66655 0.67053 0.67963 Beta virt. eigenvalues -- 0.69127 0.69885 0.70815 0.71625 0.72066 Beta virt. eigenvalues -- 0.73083 0.73810 0.73968 0.75169 0.76409 Beta virt. eigenvalues -- 0.76921 0.77499 0.77909 0.79200 0.79856 Beta virt. eigenvalues -- 0.80287 0.80602 0.80774 0.81794 0.82327 Beta virt. eigenvalues -- 0.83168 0.84333 0.84409 0.85166 0.85925 Beta virt. eigenvalues -- 0.86329 0.86865 0.87248 0.87422 0.89018 Beta virt. eigenvalues -- 0.89705 0.89901 0.90091 0.91398 0.92183 Beta virt. eigenvalues -- 0.92541 0.93130 0.93793 0.95132 0.95750 Beta virt. eigenvalues -- 0.96393 0.96818 0.97416 0.97601 0.98590 Beta virt. eigenvalues -- 0.98880 0.99740 0.99790 1.00366 1.00876 Beta virt. eigenvalues -- 1.02006 1.03028 1.03724 1.04156 1.04815 Beta virt. eigenvalues -- 1.05163 1.05519 1.06322 1.07097 1.07755 Beta virt. eigenvalues -- 1.08196 1.09040 1.09454 1.10331 1.12045 Beta virt. eigenvalues -- 1.12775 1.13290 1.13548 1.14480 1.14789 Beta virt. eigenvalues -- 1.15420 1.16114 1.17010 1.17692 1.19144 Beta virt. eigenvalues -- 1.19415 1.20410 1.20597 1.21308 1.22135 Beta virt. eigenvalues -- 1.22730 1.23127 1.23740 1.24293 1.24679 Beta virt. eigenvalues -- 1.25141 1.26226 1.28327 1.28594 1.28996 Beta virt. eigenvalues -- 1.30267 1.31789 1.32132 1.33402 1.34497 Beta virt. eigenvalues -- 1.35586 1.36900 1.37005 1.37645 1.38600 Beta virt. eigenvalues -- 1.39077 1.39851 1.40659 1.41115 1.42743 Beta virt. eigenvalues -- 1.42885 1.43375 1.44753 1.45800 1.46336 Beta virt. eigenvalues -- 1.46574 1.48025 1.48909 1.49275 1.50500 Beta virt. eigenvalues -- 1.50728 1.52166 1.53131 1.53610 1.53751 Beta virt. eigenvalues -- 1.54905 1.55615 1.56002 1.56443 1.57306 Beta virt. eigenvalues -- 1.58101 1.58665 1.59462 1.60363 1.60837 Beta virt. eigenvalues -- 1.61529 1.61961 1.62815 1.63488 1.64117 Beta virt. eigenvalues -- 1.64705 1.66174 1.66818 1.67851 1.68735 Beta virt. eigenvalues -- 1.69062 1.69906 1.70238 1.70691 1.71029 Beta virt. eigenvalues -- 1.72139 1.73273 1.74178 1.75634 1.76480 Beta virt. eigenvalues -- 1.76671 1.77624 1.78988 1.79433 1.81242 Beta virt. eigenvalues -- 1.81463 1.82766 1.83707 1.84246 1.84736 Beta virt. eigenvalues -- 1.85821 1.86823 1.87386 1.88868 1.89882 Beta virt. eigenvalues -- 1.90659 1.91181 1.92296 1.93268 1.94092 Beta virt. eigenvalues -- 1.95209 1.95632 1.97529 1.98541 1.99755 Beta virt. eigenvalues -- 2.01470 2.02758 2.03393 2.05501 2.06504 Beta virt. eigenvalues -- 2.08290 2.08421 2.08981 2.09947 2.10335 Beta virt. eigenvalues -- 2.10966 2.12007 2.13130 2.13840 2.14579 Beta virt. eigenvalues -- 2.16326 2.17436 2.17677 2.18915 2.20285 Beta virt. eigenvalues -- 2.21704 2.21960 2.23526 2.25436 2.26924 Beta virt. eigenvalues -- 2.27381 2.27700 2.29184 2.30388 2.30837 Beta virt. eigenvalues -- 2.32592 2.34528 2.35332 2.36504 2.37122 Beta virt. eigenvalues -- 2.39326 2.40938 2.41672 2.42299 2.44102 Beta virt. eigenvalues -- 2.46463 2.48241 2.48947 2.49337 2.52011 Beta virt. eigenvalues -- 2.53396 2.54856 2.56761 2.57628 2.59459 Beta virt. eigenvalues -- 2.60837 2.61846 2.64063 2.66230 2.66622 Beta virt. eigenvalues -- 2.68865 2.69805 2.71781 2.71969 2.74315 Beta virt. eigenvalues -- 2.76405 2.78039 2.80197 2.83630 2.84986 Beta virt. eigenvalues -- 2.86094 2.86862 2.90332 2.91795 2.93507 Beta virt. eigenvalues -- 2.95546 2.97335 2.98496 3.00283 3.01895 Beta virt. eigenvalues -- 3.02536 3.04130 3.04985 3.09321 3.09860 Beta virt. eigenvalues -- 3.11844 3.12913 3.18256 3.18478 3.20286 Beta virt. eigenvalues -- 3.20954 3.22741 3.24032 3.24632 3.25977 Beta virt. eigenvalues -- 3.28114 3.29135 3.31008 3.32296 3.32891 Beta virt. eigenvalues -- 3.35866 3.36206 3.37816 3.39663 3.39870 Beta virt. eigenvalues -- 3.41051 3.42269 3.43029 3.45864 3.46517 Beta virt. eigenvalues -- 3.48906 3.49126 3.50878 3.52655 3.53402 Beta virt. eigenvalues -- 3.53937 3.54925 3.57352 3.57847 3.58254 Beta virt. eigenvalues -- 3.59796 3.62600 3.64120 3.65115 3.65382 Beta virt. eigenvalues -- 3.67118 3.68270 3.69917 3.71350 3.73010 Beta virt. eigenvalues -- 3.73536 3.74829 3.75837 3.76846 3.77949 Beta virt. eigenvalues -- 3.78365 3.80053 3.81264 3.83635 3.84940 Beta virt. eigenvalues -- 3.86292 3.88200 3.89631 3.90505 3.92359 Beta virt. eigenvalues -- 3.93688 3.95270 3.96142 3.96710 3.97331 Beta virt. eigenvalues -- 3.98612 4.00688 4.01631 4.03058 4.03214 Beta virt. eigenvalues -- 4.06333 4.06705 4.07826 4.10006 4.10722 Beta virt. eigenvalues -- 4.12203 4.13937 4.14975 4.16606 4.18281 Beta virt. eigenvalues -- 4.19718 4.20889 4.22422 4.24810 4.26036 Beta virt. eigenvalues -- 4.27496 4.28579 4.29812 4.30479 4.31240 Beta virt. eigenvalues -- 4.33288 4.34566 4.35807 4.37504 4.38052 Beta virt. eigenvalues -- 4.42107 4.42907 4.43217 4.44154 4.46533 Beta virt. eigenvalues -- 4.49195 4.50070 4.50954 4.53412 4.54334 Beta virt. eigenvalues -- 4.57181 4.58343 4.60311 4.60867 4.61052 Beta virt. eigenvalues -- 4.63579 4.65550 4.67127 4.67713 4.68931 Beta virt. eigenvalues -- 4.71841 4.73660 4.73922 4.75600 4.76972 Beta virt. eigenvalues -- 4.78107 4.80705 4.82931 4.83359 4.86824 Beta virt. eigenvalues -- 4.87462 4.88756 4.90627 4.92112 4.92706 Beta virt. eigenvalues -- 4.95581 4.97467 4.97890 4.98788 5.00986 Beta virt. eigenvalues -- 5.01504 5.03393 5.05281 5.06348 5.07367 Beta virt. eigenvalues -- 5.09121 5.10404 5.12344 5.14491 5.16314 Beta virt. eigenvalues -- 5.17380 5.19453 5.20104 5.21512 5.23390 Beta virt. eigenvalues -- 5.25992 5.26509 5.28256 5.30793 5.31479 Beta virt. eigenvalues -- 5.34351 5.36440 5.38105 5.38423 5.41235 Beta virt. eigenvalues -- 5.41848 5.43970 5.45656 5.49577 5.51213 Beta virt. eigenvalues -- 5.54853 5.58220 5.59572 5.62939 5.65705 Beta virt. eigenvalues -- 5.71456 5.73329 5.75749 5.79354 5.86755 Beta virt. eigenvalues -- 5.87674 5.88573 5.90099 5.92102 5.94968 Beta virt. eigenvalues -- 5.96777 5.98298 6.03681 6.07372 6.08824 Beta virt. eigenvalues -- 6.13416 6.18252 6.23081 6.24754 6.26966 Beta virt. eigenvalues -- 6.33447 6.34810 6.46254 6.48076 6.49926 Beta virt. eigenvalues -- 6.52362 6.54386 6.56871 6.59203 6.60411 Beta virt. eigenvalues -- 6.61737 6.63987 6.65639 6.66055 6.68062 Beta virt. eigenvalues -- 6.71728 6.72945 6.74378 6.76810 6.78516 Beta virt. eigenvalues -- 6.86757 6.87546 6.89501 6.91112 6.94087 Beta virt. eigenvalues -- 6.94902 6.96424 7.00894 7.04271 7.05533 Beta virt. eigenvalues -- 7.07018 7.09838 7.11617 7.13839 7.14679 Beta virt. eigenvalues -- 7.26639 7.27233 7.30041 7.38435 7.41426 Beta virt. eigenvalues -- 7.44162 7.47237 7.52824 7.57450 7.57765 Beta virt. eigenvalues -- 7.65748 7.88195 7.95834 7.96954 8.13118 Beta virt. eigenvalues -- 8.38217 8.45607 14.17716 15.07409 15.29732 Beta virt. eigenvalues -- 15.47004 16.95414 17.13608 17.90231 18.22340 Beta virt. eigenvalues -- 19.10831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.774907 0.358449 0.475100 0.487511 -0.665553 -0.171030 2 H 0.358449 0.466063 -0.035673 -0.027600 -0.021474 0.005245 3 H 0.475100 -0.035673 0.402382 0.014873 -0.048241 -0.019024 4 H 0.487511 -0.027600 0.014873 0.390078 -0.093256 -0.014800 5 C -0.665553 -0.021474 -0.048241 -0.093256 6.592808 0.195910 6 H -0.171030 0.005245 -0.019024 -0.014800 0.195910 0.510735 7 C -0.173113 -0.052980 -0.019627 0.006862 -0.033776 -0.000363 8 H 0.016937 0.000562 -0.007239 0.003584 -0.161639 -0.028439 9 C -0.045677 0.012235 -0.004806 -0.003398 0.031787 0.026436 10 H 0.003421 0.001033 -0.000909 0.000505 0.002045 0.004500 11 H -0.003500 0.000686 0.000354 -0.000698 -0.061955 -0.002208 12 C 0.018593 0.005012 0.005437 0.001275 -0.040613 -0.002346 13 H -0.005359 -0.013304 0.001255 0.001849 -0.026534 -0.001766 14 H -0.001019 0.002183 -0.000117 -0.000016 0.011342 0.000796 15 H 0.002270 -0.005264 0.001671 0.000211 -0.003505 -0.000081 16 O 0.069892 0.003601 0.000505 0.017766 -0.394359 -0.064199 17 O -0.006289 -0.007083 0.003169 -0.003277 -0.097219 0.052149 18 H 0.026087 0.001314 0.000500 0.000343 0.008063 -0.017243 19 O -0.009287 -0.001675 0.006000 -0.003279 0.058179 0.010256 20 O 0.015772 0.001459 -0.004439 0.002095 -0.124375 0.070334 7 8 9 10 11 12 1 C -0.173113 0.016937 -0.045677 0.003421 -0.003500 0.018593 2 H -0.052980 0.000562 0.012235 0.001033 0.000686 0.005012 3 H -0.019627 -0.007239 -0.004806 -0.000909 0.000354 0.005437 4 H 0.006862 0.003584 -0.003398 0.000505 -0.000698 0.001275 5 C -0.033776 -0.161639 0.031787 0.002045 -0.061955 -0.040613 6 H -0.000363 -0.028439 0.026436 0.004500 -0.002208 -0.002346 7 C 6.125858 0.223116 -0.206269 -0.093013 -0.067592 0.049827 8 H 0.223116 0.657949 -0.082765 -0.022370 0.012143 0.014016 9 C -0.206269 -0.082765 5.723089 0.508680 0.406370 -0.017398 10 H -0.093013 -0.022370 0.508680 0.507644 -0.042068 -0.075560 11 H -0.067592 0.012143 0.406370 -0.042068 0.545211 -0.017685 12 C 0.049827 0.014016 -0.017398 -0.075560 -0.017685 5.879563 13 H -0.018427 0.005352 0.046606 0.009290 -0.010955 0.272836 14 H 0.002359 -0.002712 -0.052381 -0.001438 -0.013615 0.485577 15 H 0.003545 -0.008791 0.003978 -0.006350 0.001479 0.380881 16 O -0.003221 0.014703 0.034252 0.001768 0.007756 0.016675 17 O -0.011103 -0.003547 -0.017037 -0.001583 -0.003179 -0.001120 18 H -0.032985 0.002382 0.012267 0.001990 -0.020261 -0.001956 19 O -0.213397 -0.107979 0.060394 -0.005638 0.023197 0.010127 20 O -0.036878 -0.013824 -0.017724 0.001875 -0.003104 -0.003466 13 14 15 16 17 18 1 C -0.005359 -0.001019 0.002270 0.069892 -0.006289 0.026087 2 H -0.013304 0.002183 -0.005264 0.003601 -0.007083 0.001314 3 H 0.001255 -0.000117 0.001671 0.000505 0.003169 0.000500 4 H 0.001849 -0.000016 0.000211 0.017766 -0.003277 0.000343 5 C -0.026534 0.011342 -0.003505 -0.394359 -0.097219 0.008063 6 H -0.001766 0.000796 -0.000081 -0.064199 0.052149 -0.017243 7 C -0.018427 0.002359 0.003545 -0.003221 -0.011103 -0.032985 8 H 0.005352 -0.002712 -0.008791 0.014703 -0.003547 0.002382 9 C 0.046606 -0.052381 0.003978 0.034252 -0.017037 0.012267 10 H 0.009290 -0.001438 -0.006350 0.001768 -0.001583 0.001990 11 H -0.010955 -0.013615 0.001479 0.007756 -0.003179 -0.020261 12 C 0.272836 0.485577 0.380881 0.016675 -0.001120 -0.001956 13 H 0.416907 -0.037729 0.011583 0.028801 0.000547 0.000121 14 H -0.037729 0.427999 -0.011939 -0.001995 -0.000520 -0.000137 15 H 0.011583 -0.011939 0.378098 0.001919 0.000025 -0.000168 16 O 0.028801 -0.001995 0.001919 8.952252 -0.230107 0.031879 17 O 0.000547 -0.000520 0.000025 -0.230107 8.755431 0.085683 18 H 0.000121 -0.000137 -0.000168 0.031879 0.085683 0.558961 19 O 0.002680 -0.001852 0.001472 0.034423 -0.034769 0.002515 20 O -0.001013 0.000263 0.000167 0.008188 0.003313 0.011237 19 20 1 C -0.009287 0.015772 2 H -0.001675 0.001459 3 H 0.006000 -0.004439 4 H -0.003279 0.002095 5 C 0.058179 -0.124375 6 H 0.010256 0.070334 7 C -0.213397 -0.036878 8 H -0.107979 -0.013824 9 C 0.060394 -0.017724 10 H -0.005638 0.001875 11 H 0.023197 -0.003104 12 C 0.010127 -0.003466 13 H 0.002680 -0.001013 14 H -0.001852 0.000263 15 H 0.001472 0.000167 16 O 0.034423 0.008188 17 O -0.034769 0.003313 18 H 0.002515 0.011237 19 O 8.867298 -0.159726 20 O -0.159726 8.789367 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.014994 0.004653 -0.003777 0.015998 -0.114144 -0.005203 2 H 0.004653 0.010585 0.002052 -0.000755 -0.000895 -0.000937 3 H -0.003777 0.002052 -0.001336 -0.000480 0.001665 0.000147 4 H 0.015998 -0.000755 -0.000480 0.011956 -0.028252 0.000230 5 C -0.114144 -0.000895 0.001665 -0.028252 0.798761 0.043743 6 H -0.005203 -0.000937 0.000147 0.000230 0.043743 -0.059948 7 C 0.010167 0.000187 0.001342 0.000041 0.020146 0.003158 8 H 0.009147 0.000977 -0.000763 0.000470 -0.018508 -0.004912 9 C 0.001524 0.000342 -0.000471 -0.000073 -0.008853 -0.003180 10 H 0.000948 0.000107 -0.000123 0.000061 -0.001288 0.000465 11 H -0.000349 0.000369 -0.000107 -0.000077 0.001871 -0.000745 12 C 0.000980 -0.000728 -0.000059 0.000412 -0.005751 0.000066 13 H -0.001856 -0.000067 0.000236 -0.000349 0.004187 0.000204 14 H 0.000133 -0.000160 -0.000033 0.000049 -0.000858 -0.000050 15 H 0.000142 0.000159 0.000076 0.000036 -0.000575 0.000019 16 O 0.021638 0.001196 0.000075 0.005014 -0.103937 -0.002927 17 O 0.002762 0.000390 -0.000199 0.000251 -0.001758 -0.000435 18 H 0.002504 0.000219 -0.000122 0.000235 -0.006985 0.000865 19 O -0.003974 -0.000051 0.000004 -0.000402 0.010091 0.001615 20 O 0.019601 0.001177 0.000147 0.001721 -0.114134 -0.049380 7 8 9 10 11 12 1 C 0.010167 0.009147 0.001524 0.000948 -0.000349 0.000980 2 H 0.000187 0.000977 0.000342 0.000107 0.000369 -0.000728 3 H 0.001342 -0.000763 -0.000471 -0.000123 -0.000107 -0.000059 4 H 0.000041 0.000470 -0.000073 0.000061 -0.000077 0.000412 5 C 0.020146 -0.018508 -0.008853 -0.001288 0.001871 -0.005751 6 H 0.003158 -0.004912 -0.003180 0.000465 -0.000745 0.000066 7 C 0.057335 -0.019137 -0.009100 -0.020877 0.009796 0.008078 8 H -0.019137 0.015394 0.003864 0.002240 -0.000214 -0.002212 9 C -0.009100 0.003864 0.016601 0.011736 -0.005273 -0.003645 10 H -0.020877 0.002240 0.011736 0.013516 -0.001494 -0.002132 11 H 0.009796 -0.000214 -0.005273 -0.001494 -0.006537 0.001238 12 C 0.008078 -0.002212 -0.003645 -0.002132 0.001238 0.002189 13 H 0.003310 -0.001885 -0.002433 -0.000886 -0.001048 -0.000981 14 H -0.000426 0.000108 -0.000277 -0.000041 0.000534 -0.000116 15 H 0.000866 -0.000305 -0.001177 -0.000776 0.000071 0.001280 16 O 0.002694 0.001284 0.001309 -0.000816 -0.001783 -0.000208 17 O -0.003887 0.000829 0.001194 0.000891 0.000228 0.000313 18 H -0.003316 0.000806 0.001775 0.000669 0.000195 0.000023 19 O -0.004560 -0.002875 0.001912 0.002936 -0.001216 -0.000186 20 O -0.005972 0.015321 0.004442 0.000211 0.001193 0.000347 13 14 15 16 17 18 1 C -0.001856 0.000133 0.000142 0.021638 0.002762 0.002504 2 H -0.000067 -0.000160 0.000159 0.001196 0.000390 0.000219 3 H 0.000236 -0.000033 0.000076 0.000075 -0.000199 -0.000122 4 H -0.000349 0.000049 0.000036 0.005014 0.000251 0.000235 5 C 0.004187 -0.000858 -0.000575 -0.103937 -0.001758 -0.006985 6 H 0.000204 -0.000050 0.000019 -0.002927 -0.000435 0.000865 7 C 0.003310 -0.000426 0.000866 0.002694 -0.003887 -0.003316 8 H -0.001885 0.000108 -0.000305 0.001284 0.000829 0.000806 9 C -0.002433 -0.000277 -0.001177 0.001309 0.001194 0.001775 10 H -0.000886 -0.000041 -0.000776 -0.000816 0.000891 0.000669 11 H -0.001048 0.000534 0.000071 -0.001783 0.000228 0.000195 12 C -0.000981 -0.000116 0.001280 -0.000208 0.000313 0.000023 13 H 0.002624 0.000718 -0.000215 0.000097 -0.000428 -0.000277 14 H 0.000718 -0.000874 0.000731 0.000139 0.000006 0.000019 15 H -0.000215 0.000731 -0.001266 -0.000014 0.000024 0.000006 16 O 0.000097 0.000139 -0.000014 0.225423 -0.014598 -0.002847 17 O -0.000428 0.000006 0.000024 -0.014598 0.033780 0.003721 18 H -0.000277 0.000019 0.000006 -0.002847 0.003721 -0.001085 19 O -0.000019 -0.000013 0.000048 -0.000383 -0.001731 -0.000647 20 O -0.000706 0.000103 0.000009 0.010767 0.000652 0.002910 19 20 1 C -0.003974 0.019601 2 H -0.000051 0.001177 3 H 0.000004 0.000147 4 H -0.000402 0.001721 5 C 0.010091 -0.114134 6 H 0.001615 -0.049380 7 C -0.004560 -0.005972 8 H -0.002875 0.015321 9 C 0.001912 0.004442 10 H 0.002936 0.000211 11 H -0.001216 0.001193 12 C -0.000186 0.000347 13 H -0.000019 -0.000706 14 H -0.000013 0.000103 15 H 0.000048 0.000009 16 O -0.000383 0.010767 17 O -0.001731 0.000652 18 H -0.000647 0.002910 19 O 0.025395 -0.020631 20 O -0.020631 0.508071 Mulliken charges and spin densities: 1 2 1 C -1.168112 -0.024110 2 H 0.307211 0.018819 3 H 0.228827 -0.001727 4 H 0.219372 0.006086 5 C 0.872365 0.474524 6 H 0.445137 -0.077204 7 C 0.551178 0.049844 8 H 0.488559 -0.000373 9 C -0.418639 0.010217 10 H 0.206179 0.005349 11 H 0.249626 -0.003347 12 C -0.979675 -0.001094 13 H 0.317258 0.000227 14 H 0.194951 -0.000308 15 H 0.248800 -0.000861 16 O -0.530501 0.142123 17 O -0.483485 0.022007 18 H 0.329408 -0.001332 19 O -0.538939 0.005312 20 O -0.539521 0.375848 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.412703 -0.000931 5 C 0.872365 0.474524 7 C 1.039737 0.049471 9 C 0.037166 0.012219 12 C -0.218665 -0.002037 16 O -0.530501 0.142123 17 O -0.154076 0.020674 19 O -0.538939 0.005312 20 O -0.094384 0.298644 APT charges: 1 1 C -2.474939 2 H 0.605010 3 H 0.597343 4 H 0.707950 5 C 0.587426 6 H 0.670610 7 C -0.070069 8 H 0.741671 9 C -0.866723 10 H 0.721460 11 H 0.403338 12 C -2.259487 13 H 0.438843 14 H 0.882082 15 H 0.640884 16 O -0.243238 17 O -0.742195 18 H 0.512939 19 O -0.207369 20 O -0.645537 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.564636 5 C 0.587426 7 C 0.671602 9 C 0.258075 12 C -0.297678 16 O -0.243238 17 O -0.229256 19 O -0.207369 20 O 0.025074 Electronic spatial extent (au): = 1240.8726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4102 Y= 1.4811 Z= -1.4106 Tot= 3.9765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9523 YY= -54.7382 ZZ= -58.3690 XY= -3.1614 XZ= -0.3970 YZ= -5.2865 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2658 YY= 1.9483 ZZ= -1.6825 XY= -3.1614 XZ= -0.3970 YZ= -5.2865 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8524 YYY= 5.1210 ZZZ= -2.9534 XYY= -0.6243 XXY= 0.7015 XXZ= 5.2721 XZZ= 2.9560 YZZ= -1.9616 YYZ= 1.5097 XYZ= 6.2483 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -740.3578 YYYY= -476.0306 ZZZZ= -360.5659 XXXY= -8.8863 XXXZ= -0.5719 YYYX= -2.9523 YYYZ= -0.8499 ZZZX= -1.5632 ZZZY= -0.0012 XXYY= -201.4848 XXZZ= -186.9575 YYZZ= -139.3906 XXYZ= -8.1588 YYXZ= -3.7250 ZZXY= 0.6942 N-N= 5.164422613064D+02 E-N=-2.198967289156D+03 KE= 4.946172302812D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 94.449 7.721 100.579 3.258 1.237 97.214 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00891 -10.01784 -3.57461 -3.34159 2 H(1) 0.01314 58.74852 20.96293 19.59640 3 H(1) 0.00138 6.15777 2.19724 2.05401 4 H(1) 0.00440 19.65751 7.01429 6.55704 5 C(13) 0.04869 54.74100 19.53295 18.25963 6 H(1) -0.01067 -47.69476 -17.01868 -15.90926 7 C(13) -0.01302 -14.63924 -5.22364 -4.88312 8 H(1) 0.00059 2.61950 0.93470 0.87377 9 C(13) 0.00333 3.74164 1.33511 1.24808 10 H(1) 0.00228 10.18658 3.63483 3.39788 11 H(1) -0.00022 -0.96198 -0.34326 -0.32088 12 C(13) -0.00026 -0.28756 -0.10261 -0.09592 13 H(1) -0.00002 -0.08826 -0.03149 -0.02944 14 H(1) -0.00006 -0.28468 -0.10158 -0.09496 15 H(1) -0.00001 -0.04537 -0.01619 -0.01513 16 O(17) 0.02413 -14.62668 -5.21916 -4.87894 17 O(17) 0.00890 -5.39772 -1.92604 -1.80049 18 H(1) -0.00064 -2.86876 -1.02364 -0.95691 19 O(17) 0.04336 -26.28595 -9.37948 -8.76805 20 O(17) 0.04156 -25.19168 -8.98902 -8.40304 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003514 0.004271 -0.007785 2 Atom 0.001723 0.002025 -0.003748 3 Atom -0.003625 -0.000806 0.004431 4 Atom -0.006895 0.010969 -0.004074 5 Atom 0.493014 -0.284785 -0.208229 6 Atom 0.005773 0.054990 -0.060763 7 Atom -0.040538 0.087334 -0.046796 8 Atom 0.000677 -0.002593 0.001915 9 Atom 0.004994 -0.001351 -0.003643 10 Atom 0.001108 0.001261 -0.002370 11 Atom 0.000194 -0.000670 0.000476 12 Atom 0.004394 -0.001762 -0.002633 13 Atom 0.005381 -0.002661 -0.002720 14 Atom 0.002367 -0.001102 -0.001265 15 Atom 0.003600 -0.001644 -0.001956 16 Atom 0.486694 -0.327799 -0.158895 17 Atom 0.200088 -0.104169 -0.095920 18 Atom -0.008550 0.002290 0.006261 19 Atom -0.055579 0.007488 0.048091 20 Atom -0.798854 1.319860 -0.521006 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.011460 -0.000937 -0.003646 2 Atom 0.006845 -0.001068 -0.002190 3 Atom 0.003516 -0.004617 -0.007541 4 Atom 0.000012 0.000247 -0.004089 5 Atom 0.079412 0.259926 0.022034 6 Atom 0.100271 0.053096 0.055646 7 Atom -0.010275 0.003446 0.018021 8 Atom -0.003442 -0.007232 0.004996 9 Atom -0.011359 0.009409 -0.007478 10 Atom -0.003141 0.001615 0.000110 11 Atom -0.004181 0.003942 -0.002492 12 Atom -0.001209 0.000700 -0.000331 13 Atom 0.000763 0.001546 0.000204 14 Atom -0.000714 0.000859 -0.000076 15 Atom -0.000779 -0.001117 0.000247 16 Atom -0.245744 0.490239 -0.142111 17 Atom -0.003604 -0.071596 0.046315 18 Atom 0.007096 0.000629 0.000178 19 Atom -0.048481 -0.114491 0.128148 20 Atom 0.269468 0.115804 0.841417 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0098 -1.313 -0.468 -0.438 -0.3923 0.5173 0.7606 1 C(13) Bbb -0.0060 -0.810 -0.289 -0.270 0.6187 -0.4636 0.6343 Bcc 0.0158 2.122 0.757 0.708 0.6807 0.7194 -0.1382 Baa -0.0054 -2.895 -1.033 -0.966 -0.5556 0.6593 0.5066 2 H(1) Bbb -0.0037 -1.980 -0.707 -0.661 0.4767 -0.2467 0.8438 Bcc 0.0091 4.875 1.740 1.626 0.6813 0.7102 -0.1772 Baa -0.0062 -3.329 -1.188 -1.110 -0.3412 0.8309 0.4396 3 H(1) Bbb -0.0057 -3.049 -1.088 -1.017 0.8728 0.1064 0.4763 Bcc 0.0120 6.378 2.276 2.128 -0.3489 -0.5462 0.7615 Baa -0.0069 -3.696 -1.319 -1.233 0.9912 -0.0301 -0.1289 4 H(1) Bbb -0.0051 -2.711 -0.967 -0.904 0.1324 0.2446 0.9605 Bcc 0.0120 6.408 2.286 2.137 -0.0026 0.9692 -0.2464 Baa -0.2973 -39.901 -14.238 -13.310 -0.2982 0.6349 0.7127 5 C(13) Bbb -0.2893 -38.819 -13.851 -12.949 0.1309 0.7669 -0.6283 Bcc 0.5866 78.720 28.089 26.258 0.9455 0.0940 0.3118 Baa -0.0902 -48.101 -17.164 -16.045 -0.4817 -0.0032 0.8763 6 H(1) Bbb -0.0700 -37.363 -13.332 -12.463 -0.6468 0.6760 -0.3531 Bcc 0.1602 85.465 30.496 28.508 0.5912 0.7369 0.3277 Baa -0.0514 -6.897 -2.461 -2.301 -0.4231 -0.1475 0.8940 7 C(13) Bbb -0.0390 -5.239 -1.869 -1.747 0.9030 0.0122 0.4294 Bcc 0.0904 12.136 4.330 4.048 -0.0742 0.9890 0.1280 Baa -0.0065 -3.442 -1.228 -1.148 0.4914 -0.4921 0.7186 8 H(1) Bbb -0.0047 -2.524 -0.901 -0.842 0.6265 0.7728 0.1008 Bcc 0.0112 5.967 2.129 1.990 -0.6050 0.4007 0.6881 Baa -0.0101 -1.361 -0.486 -0.454 0.2845 0.8073 0.5170 9 C(13) Bbb -0.0096 -1.293 -0.461 -0.431 -0.6483 -0.2353 0.7241 Bcc 0.0198 2.654 0.947 0.885 0.7062 -0.5412 0.4565 Baa -0.0035 -1.866 -0.666 -0.622 -0.5175 -0.3596 0.7764 10 H(1) Bbb -0.0010 -0.531 -0.190 -0.177 0.4762 0.6329 0.6105 Bcc 0.0045 2.397 0.855 0.800 0.7109 -0.6857 0.1563 Baa -0.0047 -2.493 -0.889 -0.831 0.7455 0.6061 -0.2774 11 H(1) Bbb -0.0025 -1.325 -0.473 -0.442 -0.2007 0.6010 0.7737 Bcc 0.0072 3.817 1.362 1.273 0.6356 -0.5211 0.5696 Baa -0.0028 -0.370 -0.132 -0.123 -0.0505 0.2594 0.9645 12 C(13) Bbb -0.0019 -0.261 -0.093 -0.087 0.2077 0.9473 -0.2439 Bcc 0.0047 0.631 0.225 0.210 0.9769 -0.1880 0.1017 Baa -0.0030 -1.611 -0.575 -0.537 -0.1581 -0.2131 0.9641 13 H(1) Bbb -0.0027 -1.452 -0.518 -0.484 -0.1286 0.9726 0.1939 Bcc 0.0057 3.062 1.093 1.022 0.9790 0.0933 0.1812 Baa -0.0015 -0.792 -0.283 -0.264 -0.2609 -0.3054 0.9158 14 H(1) Bbb -0.0012 -0.645 -0.230 -0.215 0.1045 0.9341 0.3413 Bcc 0.0027 1.437 0.513 0.479 0.9597 -0.1848 0.2118 Baa -0.0022 -1.170 -0.417 -0.390 0.1580 -0.2093 0.9650 15 H(1) Bbb -0.0017 -0.929 -0.332 -0.310 0.1788 0.9672 0.1805 Bcc 0.0039 2.099 0.749 0.700 0.9711 -0.1440 -0.1902 Baa -0.4255 30.792 10.988 10.271 -0.3953 0.2787 0.8753 16 O(17) Bbb -0.3954 28.611 10.209 9.544 0.3387 0.9299 -0.1432 Bcc 0.8210 -59.404 -21.197 -19.815 0.8539 -0.2398 0.4620 Baa -0.1530 11.072 3.951 3.693 0.1398 -0.6759 0.7236 17 O(17) Bbb -0.0641 4.638 1.655 1.547 0.1865 0.7357 0.6511 Bcc 0.2171 -15.710 -5.606 -5.240 0.9725 -0.0439 -0.2289 Baa -0.0121 -6.441 -2.298 -2.149 0.8963 -0.4426 -0.0264 18 H(1) Bbb 0.0055 2.955 1.054 0.986 0.3682 0.7763 -0.5117 Bcc 0.0065 3.487 1.244 1.163 0.2470 0.4490 0.8587 Baa -0.1399 10.122 3.612 3.376 0.6842 -0.3372 0.6466 19 O(17) Bbb -0.0712 5.155 1.840 1.720 0.6021 0.7615 -0.2401 Bcc 0.2111 -15.277 -5.451 -5.096 -0.4114 0.5536 0.7241 Baa -0.8531 61.731 22.027 20.591 -0.4639 -0.2693 0.8440 20 O(17) Bbb -0.8280 59.915 21.379 19.985 0.8781 -0.2660 0.3978 Bcc 1.6811 -121.646 -43.406 -40.577 0.1174 0.9256 0.3598 --------------------------------------------------------------------------------- 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 -0.000467348 -0.000960133 -0.000460334 2 1 -0.003363969 -0.002352829 -0.000575539 3 1 -0.000261560 0.000239397 0.003950607 4 1 0.002322182 -0.003354265 -0.000253610 5 6 0.005085814 0.002161859 0.010177286 6 1 -0.003395053 -0.011085561 -0.003117954 7 6 -0.007545552 -0.004399556 0.000796736 8 1 -0.000460938 0.000451375 0.002837771 9 6 -0.000220191 0.001075525 -0.000759686 10 1 -0.000976611 0.004138247 0.000388647 11 1 0.000433170 0.000181772 -0.003462012 12 6 -0.000888266 -0.000374695 -0.000064487 13 1 -0.000377528 -0.003537129 -0.000915433 14 1 -0.003361164 0.001408337 -0.002192401 15 1 -0.001683656 0.000039871 0.003696789 16 8 -0.005423699 -0.012665793 -0.002051065 17 8 0.006658766 0.002864495 -0.015980203 18 1 0.001518667 0.008570049 0.005534471 19 8 -0.004379957 0.012115258 -0.008616487 20 8 0.016786893 0.005483774 0.011066905 ------------------------------------------------------------------- Cartesian Forces: Max 0.016786893 RMS 0.005444806 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017420410 RMS 0.003861361 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 --- -0.07572 0.00101 0.00131 0.00252 0.00506 Eigenvalues --- 0.00681 0.01410 0.02523 0.02953 0.03365 Eigenvalues --- 0.03654 0.03883 0.04293 0.04381 0.04535 Eigenvalues --- 0.04617 0.05149 0.05789 0.06288 0.07095 Eigenvalues --- 0.07408 0.09975 0.11071 0.12003 0.12109 Eigenvalues --- 0.12561 0.13124 0.14155 0.14438 0.14901 Eigenvalues --- 0.16012 0.17462 0.18687 0.20239 0.20859 Eigenvalues --- 0.23150 0.24355 0.27190 0.28279 0.29272 Eigenvalues --- 0.30259 0.31184 0.32439 0.32626 0.32649 Eigenvalues --- 0.32827 0.33055 0.33413 0.33500 0.33724 Eigenvalues --- 0.33858 0.35192 0.41207 0.54045 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.74032 -0.59714 -0.12436 0.10885 -0.09967 A13 R6 A35 D5 D20 1 -0.08020 0.06971 -0.06402 0.05984 0.05797 RFO step: Lambda0=7.559196000D-04 Lambda=-4.91727381D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04351305 RMS(Int)= 0.00045650 Iteration 2 RMS(Cart)= 0.00058941 RMS(Int)= 0.00005539 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00005539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07457 -0.00394 0.00000 -0.01236 -0.01236 2.06221 R2 2.06829 -0.00393 0.00000 -0.01173 -0.01173 2.05656 R3 2.06808 -0.00404 0.00000 -0.01170 -0.01170 2.05638 R4 2.85135 -0.00710 0.00000 -0.01768 -0.01768 2.83367 R5 2.54963 -0.00113 0.00000 -0.08023 -0.08022 2.46942 R6 2.94577 -0.00901 0.00000 -0.00845 -0.00836 2.93741 R7 2.59576 -0.01271 0.00000 -0.02297 -0.02297 2.57279 R8 2.40330 -0.01173 0.00000 0.04593 0.04590 2.44919 R9 2.07513 -0.00285 0.00000 -0.00697 -0.00697 2.06816 R10 2.88682 -0.00813 0.00000 -0.02262 -0.02262 2.86419 R11 2.72665 -0.01031 0.00000 -0.04192 -0.04197 2.68469 R12 2.07438 -0.00425 0.00000 -0.01234 -0.01234 2.06204 R13 2.06905 -0.00343 0.00000 -0.00977 -0.00977 2.05929 R14 2.89993 -0.00664 0.00000 -0.02053 -0.02053 2.87941 R15 2.06997 -0.00358 0.00000 -0.01103 -0.01103 2.05894 R16 2.06957 -0.00425 0.00000 -0.01251 -0.01251 2.05706 R17 2.07313 -0.00402 0.00000 -0.01152 -0.01152 2.06162 R18 2.74983 -0.01742 0.00000 -0.06704 -0.06704 2.68278 R19 1.86952 -0.01021 0.00000 -0.02727 -0.02727 1.84224 R20 2.71443 -0.01481 0.00000 -0.07669 -0.07672 2.63771 A1 1.88933 0.00082 0.00000 0.00225 0.00224 1.89156 A2 1.88533 0.00105 0.00000 0.00466 0.00466 1.88998 A3 1.95363 -0.00164 0.00000 -0.00693 -0.00694 1.94669 A4 1.89705 0.00057 0.00000 0.00304 0.00304 1.90009 A5 1.91177 -0.00033 0.00000 -0.00125 -0.00126 1.91051 A6 1.92549 -0.00038 0.00000 -0.00137 -0.00137 1.92411 A7 1.97715 0.00108 0.00000 -0.00344 -0.00347 1.97367 A8 2.08938 0.00025 0.00000 -0.01764 -0.01775 2.07163 A9 1.89468 0.00005 0.00000 0.00403 0.00399 1.89867 A10 1.51625 -0.00207 0.00000 0.00279 0.00281 1.51906 A11 1.92005 0.00040 0.00000 0.01550 0.01542 1.93547 A12 2.03444 0.00011 0.00000 0.00161 0.00157 2.03600 A13 2.35067 -0.00224 0.00000 -0.01576 -0.01576 2.33491 A14 1.86300 0.00072 0.00000 -0.00839 -0.00846 1.85453 A15 2.06902 -0.00334 0.00000 -0.01589 -0.01603 2.05300 A16 1.79137 0.00101 0.00000 0.00213 0.00230 1.79367 A17 1.94218 0.00103 0.00000 0.00069 0.00045 1.94264 A18 1.89404 -0.00025 0.00000 0.01008 0.00998 1.90402 A19 1.89313 0.00096 0.00000 0.01368 0.01370 1.90683 A20 1.86405 0.00078 0.00000 0.00624 0.00627 1.87031 A21 1.91604 0.00059 0.00000 -0.00121 -0.00126 1.91477 A22 1.97729 -0.00311 0.00000 -0.01176 -0.01178 1.96551 A23 1.86827 -0.00026 0.00000 0.00214 0.00214 1.87040 A24 1.91291 0.00123 0.00000 0.00663 0.00666 1.91957 A25 1.92137 0.00091 0.00000 -0.00102 -0.00108 1.92030 A26 1.95210 -0.00099 0.00000 -0.00666 -0.00667 1.94543 A27 1.92046 0.00007 0.00000 0.00468 0.00468 1.92514 A28 1.94822 -0.00058 0.00000 -0.00284 -0.00285 1.94537 A29 1.87317 0.00055 0.00000 0.00106 0.00107 1.87424 A30 1.88820 0.00059 0.00000 0.00110 0.00108 1.88928 A31 1.87860 0.00047 0.00000 0.00311 0.00312 1.88171 A32 2.00003 -0.00665 0.00000 -0.00704 -0.00704 1.99299 A33 1.82531 -0.00251 0.00000 0.01178 0.01178 1.83709 A34 1.81779 0.00021 0.00000 0.00524 0.00507 1.82286 A35 1.61249 0.00274 0.00000 0.00538 0.00528 1.61777 D1 -2.98226 0.00112 0.00000 0.01397 0.01391 -2.96834 D2 -1.23330 -0.00067 0.00000 0.00574 0.00577 -1.22753 D3 1.16276 -0.00015 0.00000 -0.00646 -0.00644 1.15633 D4 -0.88656 0.00088 0.00000 0.01150 0.01144 -0.87512 D5 0.86240 -0.00091 0.00000 0.00326 0.00330 0.86570 D6 -3.02473 -0.00039 0.00000 -0.00894 -0.00891 -3.03363 D7 1.20099 0.00114 0.00000 0.01361 0.01355 1.21454 D8 2.94995 -0.00065 0.00000 0.00538 0.00541 2.95536 D9 -0.93718 -0.00013 0.00000 -0.00683 -0.00680 -0.94397 D10 2.34387 -0.00057 0.00000 -0.03208 -0.03203 2.31184 D11 0.22985 -0.00009 0.00000 -0.01321 -0.01308 0.21678 D12 -1.81530 0.00054 0.00000 -0.01794 -0.01791 -1.83321 D13 -0.58212 0.00052 0.00000 0.02005 0.02002 -0.56210 D14 1.62601 0.00000 0.00000 0.00111 0.00117 1.62718 D15 -2.57251 0.00009 0.00000 0.01112 0.01119 -2.56133 D16 1.42720 0.00058 0.00000 0.01406 0.01407 1.44127 D17 -2.64784 0.00006 0.00000 -0.00488 -0.00479 -2.65263 D18 -0.56318 0.00015 0.00000 0.00513 0.00523 -0.55795 D19 -2.92136 -0.00002 0.00000 0.03316 0.03312 -2.88824 D20 -0.71322 -0.00055 0.00000 0.01422 0.01426 -0.69896 D21 1.37144 -0.00045 0.00000 0.02423 0.02428 1.39572 D22 2.99812 0.00149 0.00000 0.00836 0.00845 3.00657 D23 0.82570 -0.00016 0.00000 -0.00024 -0.00024 0.82546 D24 -0.86258 0.00206 0.00000 -0.01273 -0.01281 -0.87539 D25 0.22503 0.00030 0.00000 0.01250 0.01255 0.23758 D26 2.90913 0.00053 0.00000 0.03505 0.03505 2.94418 D27 0.88944 0.00011 0.00000 0.02975 0.02975 0.91919 D28 -1.26632 0.00070 0.00000 0.04042 0.04040 -1.22592 D29 -1.20430 -0.00031 0.00000 0.01042 0.01042 -1.19388 D30 3.05920 -0.00073 0.00000 0.00511 0.00512 3.06432 D31 0.90344 -0.00014 0.00000 0.01578 0.01577 0.91921 D32 0.87798 0.00061 0.00000 0.03190 0.03192 0.90989 D33 -1.14171 0.00019 0.00000 0.02660 0.02661 -1.11510 D34 2.98571 0.00078 0.00000 0.03727 0.03727 3.02298 D35 0.79692 0.00097 0.00000 0.00264 0.00273 0.79964 D36 -1.17066 -0.00020 0.00000 0.00722 0.00733 -1.16333 D37 3.00027 -0.00187 0.00000 -0.00767 -0.00763 2.99263 D38 1.15190 -0.00037 0.00000 0.00088 0.00090 1.15281 D39 -3.05105 -0.00027 0.00000 0.00103 0.00104 -3.05000 D40 -0.96650 -0.00001 0.00000 0.00620 0.00621 -0.96029 D41 -3.05141 -0.00055 0.00000 0.00575 0.00575 -3.04566 D42 -0.97118 -0.00045 0.00000 0.00590 0.00589 -0.96528 D43 1.11337 -0.00019 0.00000 0.01107 0.01106 1.12443 D44 -1.00092 0.00041 0.00000 0.01172 0.01172 -0.98920 D45 1.07931 0.00051 0.00000 0.01187 0.01186 1.09117 D46 -3.11932 0.00077 0.00000 0.01704 0.01703 -3.10230 D47 0.09296 0.00104 0.00000 0.02474 0.02474 0.11771 D48 -0.59488 -0.00080 0.00000 -0.00778 -0.00771 -0.60259 Item Value Threshold Converged? Maximum Force 0.017420 0.000450 NO RMS Force 0.003861 0.000300 NO Maximum Displacement 0.175964 0.001800 NO RMS Displacement 0.043585 0.001200 NO Predicted change in Energy=-2.152637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064370 2.004646 -0.999590 2 1 0 1.055531 2.321785 -0.671113 3 1 0 0.108964 1.788295 -2.065219 4 1 0 -0.628947 2.827318 -0.836255 5 6 0 -0.395927 0.783712 -0.260684 6 1 0 -1.479476 0.256819 -0.766574 7 6 0 0.303431 -0.573403 -0.552804 8 1 0 0.599004 -0.545266 -1.606182 9 6 0 1.465976 -0.970438 0.334942 10 1 0 1.692272 -2.016159 0.120602 11 1 0 1.165545 -0.914233 1.380928 12 6 0 2.702410 -0.111425 0.100331 13 1 0 2.532076 0.922488 0.398860 14 1 0 3.539299 -0.485770 0.687201 15 1 0 3.000649 -0.119282 -0.949043 16 8 0 -0.579051 1.106964 1.049107 17 8 0 -1.180436 0.080003 1.823152 18 1 0 -1.229182 -0.692650 1.230693 19 8 0 -0.751230 -1.511391 -0.390996 20 8 0 -1.824940 -0.951102 -1.084922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091273 0.000000 3 H 1.088284 1.767522 0.000000 4 H 1.088189 1.766438 1.770434 0.000000 5 C 1.499511 2.154263 2.126135 2.135862 0.000000 6 H 2.343641 3.271003 2.560281 2.708453 1.306760 7 C 2.627375 2.993620 2.811198 3.537594 1.554411 8 H 2.675040 3.050041 2.428242 3.670828 2.136922 9 C 3.549168 3.466892 3.900366 4.492588 2.626498 10 H 4.480153 4.455335 4.664606 5.455539 3.513578 11 H 3.924196 3.833378 4.505103 4.704818 2.831273 12 C 3.556239 3.037736 3.876145 4.539971 3.245195 13 H 3.035837 2.298490 3.562693 3.891780 3.004573 14 H 4.595930 3.987039 4.951201 5.538208 4.242178 15 H 3.624274 3.133614 3.639580 4.676445 3.581335 16 O 2.327441 2.665859 3.261381 2.552782 1.361462 17 O 3.636160 4.030694 4.438496 3.863201 2.335173 18 H 3.731333 4.233627 4.336907 4.125861 2.257911 19 O 3.660342 4.246892 3.798801 4.363210 2.326095 20 O 3.509019 4.379513 3.493603 3.970981 2.393956 6 7 8 9 10 6 H 0.000000 7 C 1.978314 0.000000 8 H 2.380833 1.094422 0.000000 9 C 3.375676 1.515664 2.168034 0.000000 10 H 4.001687 2.112795 2.518044 1.091185 0.000000 11 H 3.602676 2.144464 3.062668 1.089727 1.755022 12 C 4.286642 2.528854 2.743122 1.523717 2.156108 13 H 4.230119 2.847843 3.148216 2.173436 3.068932 14 H 5.277595 3.466430 3.729408 2.158161 2.464678 15 H 4.499586 2.763732 2.526102 2.174467 2.540499 16 O 2.197774 2.483651 3.341891 3.001294 3.971766 17 O 2.612924 2.876450 3.913783 3.212739 3.942718 18 H 2.225582 2.354567 3.378142 2.853666 3.393946 19 O 1.948838 1.420675 2.057476 2.394915 2.547004 20 O 1.296057 2.226156 2.512353 3.584203 3.867611 11 12 13 14 15 11 H 0.000000 12 C 2.155547 0.000000 13 H 2.491066 1.089545 0.000000 14 H 2.509890 1.088548 1.755229 0.000000 15 H 3.070557 1.090960 1.766830 1.761180 0.000000 16 O 2.690532 3.626655 3.183703 4.430416 4.279081 17 O 2.586058 4.252205 4.064620 4.887370 5.020583 18 H 2.409645 4.131943 4.177042 4.803811 4.792856 19 O 2.677749 3.758848 4.162660 4.541261 4.040543 20 O 3.876181 4.754658 4.969460 5.668511 4.898642 16 17 18 19 20 16 O 0.000000 17 O 1.419668 0.000000 18 H 1.922044 0.974873 0.000000 19 O 2.993213 2.760290 1.878470 0.000000 20 O 3.215891 3.152056 2.404953 1.395819 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 0.109678 1.966297 -1.068378 2 1 0 1.112663 2.264473 -0.758559 3 1 0 0.138873 1.711139 -2.125924 4 1 0 -0.557076 2.814996 -0.929433 5 6 0 -0.381170 0.786865 -0.283176 6 1 0 -1.484310 0.275709 -0.762157 7 6 0 0.274400 -0.600431 -0.531839 8 1 0 0.561941 -0.618591 -1.587656 9 6 0 1.431734 -1.001101 0.361066 10 1 0 1.624532 -2.060164 0.182461 11 1 0 1.141825 -0.898805 1.406530 12 6 0 2.691580 -0.189036 0.087109 13 1 0 2.555059 0.859501 0.349865 14 1 0 3.521611 -0.567747 0.680880 15 1 0 2.980733 -0.243090 -0.963445 16 8 0 -0.543570 1.161668 1.015565 17 8 0 -1.169282 0.181543 1.829996 18 1 0 -1.246274 -0.609731 1.265785 19 8 0 -0.806755 -1.499504 -0.329137 20 8 0 -1.868756 -0.931614 -1.034803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7525442 1.3841759 1.2273538 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 522.6981262451 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 = 522.6852288776 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.14D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 0.018192 -0.004885 0.016257 Ang= 2.85 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.812684004 A.U. after 17 cycles NFock= 17 Conv=0.79D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, 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 0.000073965 0.000055591 -0.000193720 2 1 0.000026666 -0.000035686 -0.000039260 3 1 -0.000018539 0.000027522 -0.000026913 4 1 -0.000008170 0.000002121 0.000032615 5 6 0.000099281 0.000367566 -0.000538136 6 1 -0.000310497 -0.000054189 0.000303912 7 6 0.000886535 0.000461477 0.000034538 8 1 0.000058157 -0.000040205 0.000067872 9 6 0.000139706 -0.000171255 0.000039301 10 1 0.000170858 0.000011514 -0.000054778 11 1 -0.000165879 -0.000057789 0.000013857 12 6 0.000098999 0.000102534 0.000138596 13 1 -0.000023165 -0.000024734 0.000047708 14 1 0.000027104 -0.000044236 -0.000031846 15 1 -0.000046387 0.000074589 -0.000023182 16 8 0.001118352 0.001406954 -0.000348035 17 8 -0.000884576 -0.000960826 0.001046952 18 1 -0.000008539 -0.000383701 -0.000013109 19 8 0.000131268 -0.000553587 0.000589332 20 8 -0.001365138 -0.000183658 -0.001045704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001406954 RMS 0.000443840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001914452 RMS 0.000289179 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 --- -0.07728 -0.00004 0.00111 0.00248 0.00488 Eigenvalues --- 0.00653 0.01404 0.02524 0.02944 0.03373 Eigenvalues --- 0.03655 0.03883 0.04292 0.04381 0.04533 Eigenvalues --- 0.04616 0.05148 0.05779 0.06292 0.07095 Eigenvalues --- 0.07401 0.09974 0.11072 0.12004 0.12116 Eigenvalues --- 0.12577 0.13125 0.14155 0.14438 0.14903 Eigenvalues --- 0.16014 0.17517 0.18732 0.20505 0.21042 Eigenvalues --- 0.23149 0.24656 0.27248 0.28361 0.29292 Eigenvalues --- 0.30275 0.31678 0.32439 0.32635 0.32649 Eigenvalues --- 0.32838 0.33063 0.33414 0.33525 0.33743 Eigenvalues --- 0.33870 0.35183 0.41203 0.54417 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.74100 0.59317 0.12172 -0.11107 0.10387 A13 R6 A35 D20 D5 1 0.07876 -0.07206 0.06910 -0.06197 -0.06185 RFO step: Lambda0=5.824623720D-08 Lambda=-5.37862655D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14643653 RMS(Int)= 0.02983991 Iteration 2 RMS(Cart)= 0.05775806 RMS(Int)= 0.00159918 Iteration 3 RMS(Cart)= 0.00226362 RMS(Int)= 0.00014521 Iteration 4 RMS(Cart)= 0.00000324 RMS(Int)= 0.00014520 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06221 0.00000 0.00000 -0.00027 -0.00027 2.06193 R2 2.05656 0.00002 0.00000 0.00021 0.00021 2.05677 R3 2.05638 0.00001 0.00000 -0.00056 -0.00056 2.05582 R4 2.83367 0.00018 0.00000 0.00029 0.00029 2.83396 R5 2.46942 0.00078 0.00000 0.02342 0.02330 2.49272 R6 2.93741 0.00014 0.00000 0.00153 0.00143 2.93885 R7 2.57279 0.00065 0.00000 0.00098 0.00098 2.57377 R8 2.44919 0.00055 0.00000 -0.01632 -0.01635 2.43284 R9 2.06816 -0.00005 0.00000 -0.00058 -0.00058 2.06758 R10 2.86419 0.00026 0.00000 -0.00058 -0.00058 2.86361 R11 2.68469 0.00087 0.00000 0.00230 0.00248 2.68717 R12 2.06204 0.00004 0.00000 -0.00084 -0.00084 2.06120 R13 2.05929 0.00006 0.00000 0.00012 0.00012 2.05940 R14 2.87941 0.00009 0.00000 0.00176 0.00176 2.88117 R15 2.05894 -0.00001 0.00000 -0.00140 -0.00140 2.05754 R16 2.05706 0.00002 0.00000 -0.00051 -0.00051 2.05654 R17 2.06162 0.00001 0.00000 0.00104 0.00104 2.06265 R18 2.68278 0.00191 0.00000 0.01947 0.01947 2.70226 R19 1.84224 0.00031 0.00000 0.00050 0.00050 1.84274 R20 2.63771 0.00116 0.00000 0.00813 0.00819 2.64591 A1 1.89156 -0.00002 0.00000 -0.00296 -0.00296 1.88860 A2 1.88998 0.00002 0.00000 0.00439 0.00439 1.89437 A3 1.94669 0.00000 0.00000 0.00178 0.00178 1.94847 A4 1.90009 0.00000 0.00000 0.00082 0.00082 1.90091 A5 1.91051 0.00004 0.00000 -0.00348 -0.00348 1.90703 A6 1.92411 -0.00003 0.00000 -0.00053 -0.00053 1.92358 A7 1.97367 -0.00005 0.00000 -0.00815 -0.00812 1.96555 A8 2.07163 -0.00010 0.00000 -0.00888 -0.00865 2.06298 A9 1.89867 0.00007 0.00000 0.01010 0.00994 1.90861 A10 1.51906 0.00014 0.00000 0.00142 0.00101 1.52006 A11 1.93547 0.00002 0.00000 0.01081 0.01103 1.94649 A12 2.03600 -0.00007 0.00000 -0.00631 -0.00631 2.02970 A13 2.33491 0.00030 0.00000 0.00456 0.00368 2.33859 A14 1.85453 -0.00005 0.00000 -0.00290 -0.00301 1.85153 A15 2.05300 0.00009 0.00000 -0.00106 -0.00080 2.05220 A16 1.79367 -0.00012 0.00000 0.00397 0.00369 1.79735 A17 1.94264 -0.00001 0.00000 -0.00466 -0.00474 1.93790 A18 1.90402 0.00000 0.00000 0.00813 0.00825 1.91227 A19 1.90683 0.00008 0.00000 -0.00191 -0.00188 1.90495 A20 1.87031 0.00001 0.00000 0.00388 0.00387 1.87418 A21 1.91477 -0.00010 0.00000 -0.00632 -0.00633 1.90844 A22 1.96551 0.00011 0.00000 0.00149 0.00147 1.96698 A23 1.87040 0.00003 0.00000 0.00516 0.00518 1.87559 A24 1.91957 -0.00004 0.00000 0.00282 0.00281 1.92238 A25 1.92030 -0.00002 0.00000 -0.00654 -0.00656 1.91374 A26 1.94543 -0.00006 0.00000 -0.00721 -0.00721 1.93822 A27 1.92514 0.00001 0.00000 -0.00056 -0.00056 1.92458 A28 1.94537 0.00002 0.00000 0.00348 0.00349 1.94885 A29 1.87424 0.00003 0.00000 0.00264 0.00263 1.87687 A30 1.88928 0.00001 0.00000 0.00343 0.00344 1.89272 A31 1.88171 0.00001 0.00000 -0.00160 -0.00160 1.88012 A32 1.99299 0.00040 0.00000 -0.01156 -0.01156 1.98143 A33 1.83709 0.00037 0.00000 -0.00054 -0.00054 1.83655 A34 1.82286 0.00027 0.00000 0.00078 0.00074 1.82360 A35 1.61777 -0.00051 0.00000 -0.00644 -0.00699 1.61078 D1 -2.96834 0.00001 0.00000 0.09242 0.09256 -2.87578 D2 -1.22753 0.00010 0.00000 0.08440 0.08430 -1.14322 D3 1.15633 -0.00003 0.00000 0.07666 0.07662 1.23295 D4 -0.87512 0.00001 0.00000 0.08756 0.08770 -0.78742 D5 0.86570 0.00010 0.00000 0.07955 0.07945 0.94514 D6 -3.03363 -0.00004 0.00000 0.07181 0.07176 -2.96187 D7 1.21454 0.00000 0.00000 0.08606 0.08621 1.30075 D8 2.95536 0.00010 0.00000 0.07805 0.07795 3.03331 D9 -0.94397 -0.00004 0.00000 0.07031 0.07027 -0.87371 D10 2.31184 -0.00013 0.00000 -0.08319 -0.08328 2.22856 D11 0.21678 -0.00008 0.00000 -0.07254 -0.07274 0.14403 D12 -1.83321 -0.00006 0.00000 -0.06780 -0.06790 -1.90111 D13 -0.56210 0.00008 0.00000 0.05416 0.05414 -0.50796 D14 1.62718 0.00008 0.00000 0.04466 0.04468 1.67186 D15 -2.56133 0.00014 0.00000 0.04457 0.04457 -2.51676 D16 1.44127 0.00008 0.00000 0.04383 0.04370 1.48498 D17 -2.65263 0.00008 0.00000 0.03432 0.03424 -2.61839 D18 -0.55795 0.00015 0.00000 0.03423 0.03413 -0.52382 D19 -2.88824 0.00016 0.00000 0.05583 0.05571 -2.83253 D20 -0.69896 0.00017 0.00000 0.04633 0.04625 -0.65271 D21 1.39572 0.00023 0.00000 0.04624 0.04614 1.44186 D22 3.00657 0.00000 0.00000 -0.04846 -0.04842 2.95814 D23 0.82546 0.00000 0.00000 -0.05260 -0.05284 0.77261 D24 -0.87539 -0.00015 0.00000 -0.05748 -0.05728 -0.93267 D25 0.23758 0.00003 0.00000 0.07185 0.07177 0.30935 D26 2.94418 0.00010 0.00000 0.29155 0.29147 -3.04754 D27 0.91919 0.00011 0.00000 0.28660 0.28652 1.20571 D28 -1.22592 0.00013 0.00000 0.29858 0.29851 -0.92741 D29 -1.19388 0.00009 0.00000 0.28260 0.28257 -0.91131 D30 3.06432 0.00010 0.00000 0.27764 0.27762 -2.94124 D31 0.91921 0.00012 0.00000 0.28963 0.28960 1.20881 D32 0.90989 0.00014 0.00000 0.28852 0.28861 1.19851 D33 -1.11510 0.00014 0.00000 0.28356 0.28367 -0.83143 D34 3.02298 0.00016 0.00000 0.29555 0.29565 -2.96456 D35 0.79964 -0.00003 0.00000 -0.00484 -0.00516 0.79448 D36 -1.16333 0.00008 0.00000 -0.00658 -0.00675 -1.17008 D37 2.99263 0.00005 0.00000 -0.00475 -0.00492 2.98771 D38 1.15281 -0.00001 0.00000 0.11614 0.11614 1.26895 D39 -3.05000 -0.00001 0.00000 0.11445 0.11445 -2.93555 D40 -0.96029 0.00002 0.00000 0.11434 0.11434 -0.84595 D41 -3.04566 0.00005 0.00000 0.12395 0.12395 -2.92172 D42 -0.96528 0.00005 0.00000 0.12225 0.12226 -0.84303 D43 1.12443 0.00008 0.00000 0.12214 0.12215 1.24658 D44 -0.98920 0.00006 0.00000 0.12802 0.12801 -0.86119 D45 1.09117 0.00005 0.00000 0.12632 0.12632 1.21749 D46 -3.10230 0.00008 0.00000 0.12621 0.12621 -2.97609 D47 0.11771 0.00018 0.00000 0.06524 0.06524 0.18295 D48 -0.60259 0.00008 0.00000 -0.02564 -0.02551 -0.62810 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.876716 0.001800 NO RMS Displacement 0.197602 0.001200 NO Predicted change in Energy=-5.369330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106149 1.945154 -1.117303 2 1 0 1.159112 2.178048 -0.951202 3 1 0 -0.027758 1.708844 -2.171261 4 1 0 -0.485199 2.825673 -0.875433 5 6 0 -0.339546 0.777846 -0.287998 6 1 0 -1.490143 0.276787 -0.694276 7 6 0 0.282424 -0.615908 -0.586592 8 1 0 0.536130 -0.612922 -1.650884 9 6 0 1.466334 -1.050471 0.253538 10 1 0 1.826451 -1.995523 -0.155011 11 1 0 1.134466 -1.240626 1.274001 12 6 0 2.590393 -0.020449 0.263528 13 1 0 2.320209 0.847518 0.862798 14 1 0 3.491677 -0.450131 0.696430 15 1 0 2.835114 0.318634 -0.744702 16 8 0 -0.390222 1.147802 1.021796 17 8 0 -1.028514 0.183577 1.863030 18 1 0 -1.134192 -0.610890 1.307564 19 8 0 -0.803082 -1.505634 -0.358314 20 8 0 -1.889463 -0.906420 -1.007277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091127 0.000000 3 H 1.088395 1.765604 0.000000 4 H 1.087891 1.768874 1.770799 0.000000 5 C 1.499666 2.155547 2.123829 2.135390 0.000000 6 H 2.347456 3.270987 2.524052 2.745823 1.319089 7 C 2.621405 2.950883 2.830523 3.537959 1.555170 8 H 2.648272 2.944006 2.445272 3.669928 2.135065 9 C 3.564137 3.459641 3.965574 4.484144 2.626253 10 H 4.406175 4.300925 4.607134 5.395059 3.521477 11 H 4.113996 4.079150 4.681877 4.876286 2.947334 12 C 3.455685 2.890939 3.971570 4.342454 3.086421 13 H 3.166649 2.531611 3.931965 3.847709 2.898876 14 H 4.526457 3.881092 5.027052 5.386760 4.141895 15 H 3.198695 2.511782 3.487663 4.162549 3.240049 16 O 2.336214 2.711930 3.262171 2.534512 1.361982 17 O 3.643212 4.084547 4.427579 3.843832 2.335541 18 H 3.735209 4.259042 4.325227 4.122697 2.259617 19 O 3.648383 4.215594 3.771043 4.373634 2.331113 20 O 3.482248 4.337153 3.414734 3.989719 2.399241 6 7 8 9 10 6 H 0.000000 7 C 1.987585 0.000000 8 H 2.410905 1.094118 0.000000 9 C 3.376496 1.515356 2.164151 0.000000 10 H 4.056352 2.115092 2.411254 1.090742 0.000000 11 H 3.614586 2.139639 3.050733 1.089789 1.758064 12 C 4.201965 2.530612 2.869842 1.524648 2.158633 13 H 4.155599 2.897398 3.410926 2.168562 3.059839 14 H 5.223122 3.460192 3.777782 2.158373 2.426143 15 H 4.325753 2.722975 2.640887 2.178184 2.592384 16 O 2.216618 2.479927 3.331890 2.978158 4.022313 17 O 2.600308 2.891086 3.928118 3.215215 4.119683 18 H 2.218566 2.365302 3.397410 2.840236 3.580746 19 O 1.939574 1.421987 2.064258 2.394115 2.682493 20 O 1.287403 2.231248 2.526633 3.587726 3.964910 11 12 13 14 15 11 H 0.000000 12 C 2.151652 0.000000 13 H 2.436271 1.088802 0.000000 14 H 2.552433 1.088275 1.756105 0.000000 15 H 3.065722 1.091510 1.768870 1.760379 0.000000 16 O 2.844797 3.289962 2.731646 4.210510 3.769725 17 O 2.655898 3.961883 3.557419 4.711122 4.663274 18 H 2.354677 3.912949 3.775932 4.668832 4.564121 19 O 2.547308 3.756080 4.096753 4.546595 4.088242 20 O 3.802640 4.740147 4.928977 5.662816 4.887876 16 17 18 19 20 16 O 0.000000 17 O 1.429972 0.000000 18 H 1.930842 0.975135 0.000000 19 O 3.019251 2.799754 1.919726 0.000000 20 O 3.253411 3.188728 2.452806 1.400154 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 0.197421 1.916952 -1.134686 2 1 0 1.280694 2.028007 -1.065797 3 1 0 -0.057199 1.701736 -2.170762 4 1 0 -0.265828 2.857955 -0.845861 5 6 0 -0.301093 0.804435 -0.261307 6 1 0 -1.533130 0.439039 -0.558910 7 6 0 0.129056 -0.649720 -0.606209 8 1 0 0.284178 -0.671191 -1.689062 9 6 0 1.327060 -1.219453 0.126250 10 1 0 1.539127 -2.197609 -0.307289 11 1 0 1.069391 -1.374875 1.173671 12 6 0 2.557059 -0.323874 0.028312 13 1 0 2.442466 0.566692 0.644145 14 1 0 3.439162 -0.854963 0.380708 15 1 0 2.746519 -0.010638 -0.999979 16 8 0 -0.190796 1.172348 1.045395 17 8 0 -0.855732 0.283433 1.946788 18 1 0 -1.100715 -0.491583 1.408066 19 8 0 -1.025327 -1.411276 -0.275332 20 8 0 -2.090855 -0.689831 -0.827237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7531368 1.4102950 1.2667094 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 524.1587053900 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 = 524.1454373157 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.01D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997416 -0.006683 -0.049323 0.051804 Ang= -8.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.811941004 A.U. after 19 cycles NFock= 19 Conv=0.57D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7594, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073459 0.000005555 0.000434461 2 1 0.000140508 0.000159533 0.000456284 3 1 -0.000060469 -0.000080420 -0.000118549 4 1 0.000028030 0.000145764 -0.000016991 5 6 0.000764792 -0.000183280 0.000827398 6 1 -0.000327756 -0.001063238 -0.001299346 7 6 -0.001851256 0.000269514 -0.000070433 8 1 -0.000611357 -0.000062484 -0.000180012 9 6 0.000557402 0.000321687 0.000041505 10 1 -0.000269685 -0.000222844 0.000587493 11 1 0.000282538 -0.000277795 0.000035073 12 6 0.001147928 -0.000362689 0.000083401 13 1 -0.000305983 0.000562899 -0.000733698 14 1 0.000209570 -0.000080148 -0.000047901 15 1 0.000427536 -0.000529141 0.000079168 16 8 -0.003537684 -0.002082237 0.000844508 17 8 0.001736411 0.001570282 -0.001225024 18 1 0.000186232 0.000463037 -0.000320062 19 8 -0.000250878 0.000315409 -0.001232237 20 8 0.001807578 0.001130594 0.001854962 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537684 RMS 0.000886671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003140091 RMS 0.000614689 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07715 0.00103 0.00247 0.00248 0.00513 Eigenvalues --- 0.00679 0.01423 0.02527 0.02947 0.03375 Eigenvalues --- 0.03656 0.03888 0.04294 0.04381 0.04534 Eigenvalues --- 0.04619 0.05149 0.05778 0.06291 0.07095 Eigenvalues --- 0.07401 0.09968 0.11078 0.12004 0.12117 Eigenvalues --- 0.12578 0.13123 0.14154 0.14439 0.14902 Eigenvalues --- 0.16015 0.17521 0.18731 0.20509 0.21077 Eigenvalues --- 0.23149 0.24679 0.27250 0.28361 0.29296 Eigenvalues --- 0.30325 0.31700 0.32439 0.32634 0.32649 Eigenvalues --- 0.32838 0.33064 0.33414 0.33525 0.33743 Eigenvalues --- 0.33870 0.35191 0.41204 0.54434 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.74069 -0.59494 -0.11950 0.11113 -0.10284 A13 R6 A35 D5 D20 1 -0.07954 0.07258 -0.06600 0.06108 0.06089 RFO step: Lambda0=2.013190883D-05 Lambda=-1.55553144D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10920523 RMS(Int)= 0.00613598 Iteration 2 RMS(Cart)= 0.00784730 RMS(Int)= 0.00006421 Iteration 3 RMS(Cart)= 0.00003032 RMS(Int)= 0.00006093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06193 0.00024 0.00000 0.00040 0.00040 2.06234 R2 2.05677 0.00014 0.00000 0.00012 0.00012 2.05689 R3 2.05582 0.00010 0.00000 0.00037 0.00037 2.05619 R4 2.83396 -0.00023 0.00000 -0.00014 -0.00014 2.83382 R5 2.49272 -0.00041 0.00000 -0.01888 -0.01892 2.47380 R6 2.93885 0.00075 0.00000 0.00018 0.00013 2.93898 R7 2.57377 -0.00063 0.00000 0.00050 0.00050 2.57427 R8 2.43284 -0.00188 0.00000 0.01591 0.01590 2.44874 R9 2.06758 0.00003 0.00000 0.00020 0.00020 2.06778 R10 2.86361 0.00180 0.00000 0.00315 0.00315 2.86675 R11 2.68717 -0.00073 0.00000 -0.00002 0.00006 2.68723 R12 2.06120 -0.00012 0.00000 0.00049 0.00049 2.06170 R13 2.05940 0.00000 0.00000 0.00018 0.00018 2.05959 R14 2.88117 0.00081 0.00000 0.00008 0.00008 2.88125 R15 2.05754 0.00012 0.00000 0.00073 0.00073 2.05827 R16 2.05654 0.00019 0.00000 0.00047 0.00047 2.05701 R17 2.06265 -0.00014 0.00000 -0.00060 -0.00060 2.06206 R18 2.70226 -0.00314 0.00000 -0.01303 -0.01303 2.68922 R19 1.84274 -0.00022 0.00000 0.00031 0.00031 1.84305 R20 2.64591 -0.00140 0.00000 -0.00529 -0.00527 2.64064 A1 1.88860 0.00025 0.00000 0.00261 0.00261 1.89122 A2 1.89437 -0.00008 0.00000 -0.00279 -0.00280 1.89157 A3 1.94847 -0.00030 0.00000 -0.00224 -0.00224 1.94623 A4 1.90091 -0.00002 0.00000 -0.00023 -0.00023 1.90068 A5 1.90703 -0.00001 0.00000 0.00231 0.00231 1.90934 A6 1.92358 0.00017 0.00000 0.00039 0.00039 1.92396 A7 1.96555 0.00037 0.00000 0.00910 0.00909 1.97464 A8 2.06298 0.00024 0.00000 0.00438 0.00446 2.06745 A9 1.90861 -0.00036 0.00000 -0.00704 -0.00709 1.90152 A10 1.52006 -0.00031 0.00000 0.00058 0.00040 1.52047 A11 1.94649 -0.00038 0.00000 -0.01104 -0.01094 1.93556 A12 2.02970 0.00044 0.00000 0.00510 0.00510 2.03480 A13 2.33859 0.00006 0.00000 -0.00219 -0.00254 2.33605 A14 1.85153 0.00016 0.00000 0.00290 0.00282 1.85435 A15 2.05220 0.00074 0.00000 0.00462 0.00472 2.05692 A16 1.79735 -0.00038 0.00000 -0.00381 -0.00393 1.79343 A17 1.93790 -0.00032 0.00000 0.00303 0.00298 1.94088 A18 1.91227 -0.00021 0.00000 -0.00884 -0.00878 1.90349 A19 1.90495 -0.00003 0.00000 0.00058 0.00059 1.90554 A20 1.87418 0.00016 0.00000 -0.00214 -0.00214 1.87204 A21 1.90844 -0.00058 0.00000 0.00222 0.00218 1.91061 A22 1.96698 0.00099 0.00000 0.00326 0.00324 1.97021 A23 1.87559 -0.00013 0.00000 -0.00566 -0.00564 1.86994 A24 1.92238 -0.00089 0.00000 -0.00575 -0.00574 1.91665 A25 1.91374 0.00039 0.00000 0.00744 0.00741 1.92115 A26 1.93822 0.00027 0.00000 0.00611 0.00611 1.94433 A27 1.92458 0.00006 0.00000 -0.00010 -0.00011 1.92447 A28 1.94885 -0.00017 0.00000 -0.00387 -0.00387 1.94498 A29 1.87687 0.00022 0.00000 0.00158 0.00156 1.87843 A30 1.89272 -0.00014 0.00000 -0.00277 -0.00276 1.88996 A31 1.88012 -0.00023 0.00000 -0.00100 -0.00101 1.87911 A32 1.98143 -0.00027 0.00000 0.00828 0.00828 1.98971 A33 1.83655 -0.00101 0.00000 -0.00055 -0.00055 1.83600 A34 1.82360 -0.00008 0.00000 -0.00079 -0.00079 1.82281 A35 1.61078 0.00070 0.00000 0.00341 0.00319 1.61397 D1 -2.87578 -0.00032 0.00000 -0.03417 -0.03412 -2.90990 D2 -1.14322 -0.00036 0.00000 -0.02565 -0.02569 -1.16891 D3 1.23295 0.00017 0.00000 -0.02107 -0.02109 1.21186 D4 -0.78742 -0.00021 0.00000 -0.03081 -0.03076 -0.81817 D5 0.94514 -0.00025 0.00000 -0.02229 -0.02233 0.92282 D6 -2.96187 0.00028 0.00000 -0.01771 -0.01772 -2.97959 D7 1.30075 -0.00014 0.00000 -0.02942 -0.02937 1.27138 D8 3.03331 -0.00018 0.00000 -0.02090 -0.02094 3.01237 D9 -0.87371 0.00036 0.00000 -0.01632 -0.01633 -0.89004 D10 2.22856 0.00052 0.00000 0.05328 0.05326 2.28182 D11 0.14403 0.00034 0.00000 0.04660 0.04651 0.19054 D12 -1.90111 0.00004 0.00000 0.04244 0.04239 -1.85873 D13 -0.50796 -0.00068 0.00000 -0.04529 -0.04531 -0.55327 D14 1.67186 -0.00044 0.00000 -0.03551 -0.03550 1.63636 D15 -2.51676 -0.00034 0.00000 -0.03496 -0.03497 -2.55173 D16 1.48498 -0.00038 0.00000 -0.03369 -0.03375 1.45122 D17 -2.61839 -0.00015 0.00000 -0.02391 -0.02394 -2.64233 D18 -0.52382 -0.00005 0.00000 -0.02336 -0.02342 -0.54724 D19 -2.83253 -0.00090 0.00000 -0.04505 -0.04510 -2.87763 D20 -0.65271 -0.00067 0.00000 -0.03527 -0.03529 -0.68800 D21 1.44186 -0.00056 0.00000 -0.03472 -0.03477 1.40709 D22 2.95814 0.00031 0.00000 0.03896 0.03899 2.99713 D23 0.77261 0.00036 0.00000 0.04021 0.04009 0.81271 D24 -0.93267 0.00074 0.00000 0.04323 0.04332 -0.88934 D25 0.30935 -0.00029 0.00000 -0.04383 -0.04385 0.26550 D26 -3.04754 -0.00086 0.00000 -0.15578 -0.15581 3.07984 D27 1.20571 -0.00049 0.00000 -0.14908 -0.14911 1.05660 D28 -0.92741 -0.00125 0.00000 -0.16239 -0.16242 -1.08984 D29 -0.91131 -0.00033 0.00000 -0.14555 -0.14555 -1.05686 D30 -2.94124 0.00003 0.00000 -0.13885 -0.13886 -3.08010 D31 1.20881 -0.00072 0.00000 -0.15216 -0.15217 1.05664 D32 1.19851 -0.00082 0.00000 -0.15426 -0.15422 1.04429 D33 -0.83143 -0.00046 0.00000 -0.14756 -0.14752 -0.97895 D34 -2.96456 -0.00121 0.00000 -0.16087 -0.16084 -3.12539 D35 0.79448 -0.00016 0.00000 0.00658 0.00643 0.80091 D36 -1.17008 -0.00007 0.00000 0.00864 0.00855 -1.16153 D37 2.98771 0.00048 0.00000 0.01010 0.01001 2.99772 D38 1.26895 -0.00053 0.00000 -0.06591 -0.06591 1.20304 D39 -2.93555 -0.00005 0.00000 -0.06012 -0.06010 -2.99566 D40 -0.84595 -0.00041 0.00000 -0.06396 -0.06395 -0.90990 D41 -2.92172 -0.00029 0.00000 -0.07046 -0.07046 -2.99217 D42 -0.84303 0.00019 0.00000 -0.06466 -0.06466 -0.90768 D43 1.24658 -0.00017 0.00000 -0.06851 -0.06850 1.17808 D44 -0.86119 -0.00074 0.00000 -0.07632 -0.07633 -0.93753 D45 1.21749 -0.00026 0.00000 -0.07052 -0.07053 1.14696 D46 -2.97609 -0.00063 0.00000 -0.07437 -0.07438 -3.05047 D47 0.18295 -0.00015 0.00000 -0.04313 -0.04313 0.13981 D48 -0.62810 -0.00013 0.00000 0.01353 0.01356 -0.61454 Item Value Threshold Converged? Maximum Force 0.003140 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.477844 0.001800 NO RMS Displacement 0.109515 0.001200 NO Predicted change in Energy=-9.888277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086669 1.977800 -1.051390 2 1 0 1.114546 2.244848 -0.800034 3 1 0 0.040207 1.758056 -2.116425 4 1 0 -0.551580 2.833263 -0.839835 5 6 0 -0.375994 0.780975 -0.275286 6 1 0 -1.486083 0.264865 -0.738982 7 6 0 0.291720 -0.593457 -0.564887 8 1 0 0.564287 -0.584157 -1.624577 9 6 0 1.467229 -1.006702 0.300423 10 1 0 1.756880 -2.012905 -0.006081 11 1 0 1.148826 -1.067073 1.341012 12 6 0 2.658652 -0.064055 0.171557 13 1 0 2.444271 0.909702 0.609934 14 1 0 3.522888 -0.475744 0.689715 15 1 0 2.938470 0.084656 -0.872614 16 8 0 -0.511869 1.128775 1.034785 17 8 0 -1.123228 0.126725 1.839322 18 1 0 -1.191617 -0.657199 1.263134 19 8 0 -0.777860 -1.509736 -0.368490 20 8 0 -1.856073 -0.937727 -1.048849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091341 0.000000 3 H 1.088461 1.767500 0.000000 4 H 1.088087 1.767424 1.770865 0.000000 5 C 1.499594 2.154064 2.125489 2.135750 0.000000 6 H 2.346336 3.269148 2.540970 2.734983 1.309077 7 C 2.624899 2.964509 2.828453 3.539655 1.555241 8 H 2.668386 2.997653 2.450007 3.679638 2.137359 9 C 3.555361 3.450793 3.939725 4.485655 2.631482 10 H 4.450618 4.378518 4.649803 5.432262 3.525250 11 H 4.015347 3.943865 4.600463 4.781223 2.890117 12 C 3.504264 2.942667 3.925710 4.441053 3.181638 13 H 3.075568 2.353464 3.732594 3.844091 2.958729 14 H 4.567157 3.926970 4.999335 5.467206 4.208545 15 H 3.427641 2.828144 3.570331 4.442562 3.439089 16 O 2.330497 2.693957 3.260507 2.533980 1.362246 17 O 3.639580 4.057127 4.434271 3.850975 2.336230 18 H 3.732862 4.242279 4.332698 4.124979 2.258390 19 O 3.657413 4.226622 3.795125 4.374358 2.327561 20 O 3.503505 4.360650 3.464512 3.995716 2.396449 6 7 8 9 10 6 H 0.000000 7 C 1.981820 0.000000 8 H 2.389380 1.094223 0.000000 9 C 3.379245 1.517021 2.167826 0.000000 10 H 4.030160 2.115134 2.466400 1.091002 0.000000 11 H 3.611535 2.142754 3.060982 1.089885 1.754704 12 C 4.256301 2.534755 2.807662 1.524690 2.154707 13 H 4.205125 2.876312 3.280090 2.173250 3.064900 14 H 5.261129 3.468189 3.757795 2.158518 2.442494 15 H 4.430238 2.749513 2.578663 2.175231 2.558671 16 O 2.200383 2.484108 3.341326 3.002729 4.012578 17 O 2.607375 2.881139 3.918120 3.219214 4.034669 18 H 2.223822 2.354997 3.380446 2.849286 3.484607 19 O 1.946293 1.422019 2.058108 2.396019 2.609487 20 O 1.295815 2.228397 2.512890 3.587426 3.911113 11 12 13 14 15 11 H 0.000000 12 C 2.157137 0.000000 13 H 2.473922 1.089191 0.000000 14 H 2.531803 1.088522 1.757624 0.000000 15 H 3.070740 1.091195 1.767168 1.759677 0.000000 16 O 2.770097 3.495742 2.994538 4.355781 4.078382 17 O 2.614518 4.137687 3.853764 4.823999 4.884031 18 H 2.377339 4.045730 4.012672 4.752715 4.708438 19 O 2.613516 3.767128 4.146459 4.548117 4.075210 20 O 3.841560 4.757671 4.965633 5.671795 4.905504 16 17 18 19 20 16 O 0.000000 17 O 1.423076 0.000000 18 H 1.924553 0.975299 0.000000 19 O 3.000279 2.769788 1.886853 0.000000 20 O 3.227824 3.164120 2.421872 1.397364 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 0.167816 1.943111 -1.096407 2 1 0 1.220351 2.143548 -0.888993 3 1 0 0.065753 1.706837 -2.154000 4 1 0 -0.402182 2.844331 -0.879988 5 6 0 -0.345132 0.795953 -0.278056 6 1 0 -1.504706 0.348701 -0.689195 7 6 0 0.215944 -0.626427 -0.562315 8 1 0 0.447724 -0.656087 -1.631296 9 6 0 1.392895 -1.103009 0.267752 10 1 0 1.601467 -2.132411 -0.027402 11 1 0 1.111214 -1.121500 1.320446 12 6 0 2.639876 -0.247191 0.074646 13 1 0 2.509188 0.747181 0.499477 14 1 0 3.493313 -0.707418 0.569335 15 1 0 2.888963 -0.137999 -0.982112 16 8 0 -0.406752 1.177168 1.028310 17 8 0 -1.053601 0.235060 1.876344 18 1 0 -1.197184 -0.553135 1.320160 19 8 0 -0.905184 -1.463041 -0.306807 20 8 0 -1.967251 -0.831270 -0.959117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7520286 1.3942038 1.2412834 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 523.1082981011 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 = 523.0952380699 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999081 0.004843 0.031387 -0.028781 Ang= 4.91 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.812735070 A.U. after 17 cycles NFock= 17 Conv=0.83D-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 0.000071586 0.000022029 0.000055435 2 1 0.000020825 -0.000014929 -0.000036968 3 1 0.000054166 -0.000014789 0.000007574 4 1 -0.000051182 -0.000023690 -0.000052427 5 6 0.000003470 -0.000290967 0.000316797 6 1 0.000081760 0.000214813 -0.000323639 7 6 0.000111751 -0.000007852 0.000103107 8 1 0.000095540 0.000331543 0.000004927 9 6 -0.000197838 -0.000031728 -0.000084292 10 1 -0.000297044 -0.000133423 0.000005364 11 1 0.000230111 0.000315547 0.000089277 12 6 -0.000203786 -0.000165687 -0.000321763 13 1 -0.000143495 0.000089540 0.000086158 14 1 -0.000093150 0.000104014 0.000165992 15 1 0.000039432 -0.000022603 -0.000078921 16 8 0.000240808 0.000034945 -0.000017717 17 8 0.000006994 -0.000161225 -0.000012421 18 1 -0.000074629 0.000086071 0.000075998 19 8 0.000214800 -0.000210639 -0.000158850 20 8 -0.000110118 -0.000120971 0.000176368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331543 RMS 0.000150581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638939 RMS 0.000151891 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 --- -0.07727 0.00107 0.00248 0.00281 0.00521 Eigenvalues --- 0.00686 0.01448 0.02531 0.02948 0.03381 Eigenvalues --- 0.03658 0.03894 0.04295 0.04381 0.04535 Eigenvalues --- 0.04622 0.05150 0.05779 0.06299 0.07095 Eigenvalues --- 0.07402 0.09974 0.11088 0.12004 0.12118 Eigenvalues --- 0.12583 0.13126 0.14156 0.14448 0.14903 Eigenvalues --- 0.16015 0.17527 0.18732 0.20511 0.21109 Eigenvalues --- 0.23150 0.24694 0.27257 0.28361 0.29298 Eigenvalues --- 0.30363 0.31704 0.32439 0.32634 0.32649 Eigenvalues --- 0.32838 0.33067 0.33414 0.33526 0.33744 Eigenvalues --- 0.33871 0.35190 0.41204 0.54438 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.74108 0.59395 0.12103 -0.11116 0.10296 A13 R6 A35 D20 D5 1 0.07937 -0.07198 0.06785 -0.06104 -0.06063 RFO step: Lambda0=1.218651595D-07 Lambda=-7.84290733D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02386772 RMS(Int)= 0.00034945 Iteration 2 RMS(Cart)= 0.00041571 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06234 0.00001 0.00000 -0.00010 -0.00010 2.06223 R2 2.05689 -0.00001 0.00000 -0.00007 -0.00007 2.05682 R3 2.05619 0.00000 0.00000 0.00004 0.00004 2.05623 R4 2.83382 0.00002 0.00000 0.00038 0.00038 2.83420 R5 2.47380 0.00007 0.00000 0.00185 0.00185 2.47564 R6 2.93898 -0.00044 0.00000 -0.00164 -0.00164 2.93734 R7 2.57427 0.00002 0.00000 -0.00052 -0.00052 2.57375 R8 2.44874 0.00021 0.00000 -0.00066 -0.00066 2.44807 R9 2.06778 0.00002 0.00000 0.00021 0.00021 2.06799 R10 2.86675 -0.00064 0.00000 -0.00260 -0.00260 2.86415 R11 2.68723 -0.00006 0.00000 -0.00086 -0.00086 2.68637 R12 2.06170 0.00004 0.00000 0.00010 0.00010 2.06180 R13 2.05959 0.00000 0.00000 -0.00015 -0.00015 2.05943 R14 2.88125 -0.00029 0.00000 -0.00121 -0.00121 2.88004 R15 2.05827 0.00014 0.00000 0.00072 0.00072 2.05899 R16 2.05701 -0.00003 0.00000 -0.00009 -0.00009 2.05692 R17 2.06206 0.00008 0.00000 0.00004 0.00004 2.06209 R18 2.68922 0.00012 0.00000 0.00135 0.00135 2.69057 R19 1.84305 -0.00011 0.00000 -0.00075 -0.00075 1.84230 R20 2.64064 0.00003 0.00000 0.00043 0.00043 2.64107 A1 1.89122 -0.00003 0.00000 -0.00079 -0.00078 1.89043 A2 1.89157 0.00003 0.00000 0.00038 0.00037 1.89195 A3 1.94623 0.00002 0.00000 0.00093 0.00093 1.94716 A4 1.90068 0.00000 0.00000 -0.00032 -0.00032 1.90035 A5 1.90934 -0.00001 0.00000 -0.00030 -0.00030 1.90903 A6 1.92396 -0.00001 0.00000 0.00007 0.00007 1.92404 A7 1.97464 -0.00002 0.00000 -0.00320 -0.00320 1.97145 A8 2.06745 -0.00009 0.00000 -0.00005 -0.00005 2.06740 A9 1.90152 0.00004 0.00000 0.00025 0.00025 1.90177 A10 1.52047 0.00000 0.00000 -0.00020 -0.00020 1.52026 A11 1.93556 0.00010 0.00000 0.00427 0.00427 1.93983 A12 2.03480 -0.00001 0.00000 -0.00092 -0.00092 2.03388 A13 2.33605 -0.00013 0.00000 -0.00015 -0.00016 2.33589 A14 1.85435 0.00001 0.00000 -0.00093 -0.00094 1.85341 A15 2.05692 -0.00043 0.00000 -0.00508 -0.00508 2.05184 A16 1.79343 0.00022 0.00000 0.00206 0.00206 1.79549 A17 1.94088 0.00017 0.00000 0.00078 0.00077 1.94165 A18 1.90349 -0.00001 0.00000 0.00290 0.00290 1.90639 A19 1.90554 0.00006 0.00000 0.00085 0.00086 1.90639 A20 1.87204 0.00007 0.00000 0.00082 0.00083 1.87287 A21 1.91061 0.00031 0.00000 0.00190 0.00188 1.91249 A22 1.97021 -0.00063 0.00000 -0.00549 -0.00549 1.96472 A23 1.86994 -0.00006 0.00000 0.00192 0.00193 1.87187 A24 1.91665 0.00038 0.00000 0.00513 0.00514 1.92178 A25 1.92115 -0.00004 0.00000 -0.00377 -0.00377 1.91738 A26 1.94433 -0.00021 0.00000 -0.00290 -0.00290 1.94143 A27 1.92447 0.00001 0.00000 0.00096 0.00096 1.92543 A28 1.94498 0.00006 0.00000 0.00177 0.00177 1.94675 A29 1.87843 0.00001 0.00000 -0.00277 -0.00278 1.87566 A30 1.88996 0.00008 0.00000 0.00059 0.00059 1.89054 A31 1.87911 0.00005 0.00000 0.00237 0.00237 1.88148 A32 1.98971 0.00007 0.00000 -0.00043 -0.00043 1.98929 A33 1.83600 0.00008 0.00000 0.00070 0.00070 1.83670 A34 1.82281 -0.00010 0.00000 0.00111 0.00110 1.82392 A35 1.61397 0.00001 0.00000 0.00152 0.00151 1.61548 D1 -2.90990 0.00007 0.00000 -0.01418 -0.01418 -2.92408 D2 -1.16891 0.00001 0.00000 -0.01644 -0.01645 -1.18536 D3 1.21186 -0.00006 0.00000 -0.01764 -0.01764 1.19422 D4 -0.81817 0.00004 0.00000 -0.01477 -0.01477 -0.83294 D5 0.92282 -0.00002 0.00000 -0.01704 -0.01704 0.90578 D6 -2.97959 -0.00010 0.00000 -0.01823 -0.01823 -2.99783 D7 1.27138 0.00002 0.00000 -0.01531 -0.01531 1.25607 D8 3.01237 -0.00004 0.00000 -0.01758 -0.01758 2.99479 D9 -0.89004 -0.00011 0.00000 -0.01877 -0.01877 -0.90882 D10 2.28182 -0.00003 0.00000 0.00477 0.00477 2.28659 D11 0.19054 0.00007 0.00000 0.00551 0.00551 0.19605 D12 -1.85873 0.00007 0.00000 0.00598 0.00598 -1.85275 D13 -0.55327 0.00004 0.00000 0.00763 0.00763 -0.54564 D14 1.63636 -0.00004 0.00000 0.00416 0.00417 1.64053 D15 -2.55173 -0.00005 0.00000 0.00389 0.00389 -2.54784 D16 1.45122 -0.00001 0.00000 0.00381 0.00381 1.45503 D17 -2.64233 -0.00009 0.00000 0.00035 0.00035 -2.64198 D18 -0.54724 -0.00010 0.00000 0.00007 0.00008 -0.54717 D19 -2.87763 0.00010 0.00000 0.00839 0.00838 -2.86925 D20 -0.68800 0.00002 0.00000 0.00492 0.00492 -0.68308 D21 1.40709 0.00001 0.00000 0.00465 0.00465 1.41174 D22 2.99713 0.00001 0.00000 -0.00517 -0.00517 2.99196 D23 0.81271 -0.00005 0.00000 -0.00421 -0.00422 0.80849 D24 -0.88934 -0.00010 0.00000 -0.00593 -0.00592 -0.89527 D25 0.26550 -0.00007 0.00000 -0.00855 -0.00855 0.25695 D26 3.07984 -0.00003 0.00000 -0.04054 -0.04054 3.03930 D27 1.05660 -0.00016 0.00000 -0.04424 -0.04424 1.01236 D28 -1.08984 0.00010 0.00000 -0.03696 -0.03696 -1.12680 D29 -1.05686 -0.00021 0.00000 -0.04523 -0.04523 -1.10209 D30 -3.08010 -0.00034 0.00000 -0.04893 -0.04893 -3.12903 D31 1.05664 -0.00008 0.00000 -0.04165 -0.04165 1.01499 D32 1.04429 -0.00008 0.00000 -0.04057 -0.04056 1.00372 D33 -0.97895 -0.00021 0.00000 -0.04426 -0.04427 -1.02322 D34 -3.12539 0.00005 0.00000 -0.03699 -0.03699 3.12081 D35 0.80091 0.00006 0.00000 -0.00434 -0.00434 0.79657 D36 -1.16153 -0.00005 0.00000 -0.00538 -0.00538 -1.16692 D37 2.99772 -0.00029 0.00000 -0.00868 -0.00868 2.98905 D38 1.20304 -0.00002 0.00000 -0.01835 -0.01834 1.18470 D39 -2.99566 -0.00013 0.00000 -0.02306 -0.02305 -3.01871 D40 -0.90990 -0.00002 0.00000 -0.01831 -0.01830 -0.92819 D41 -2.99217 -0.00009 0.00000 -0.01736 -0.01736 -3.00953 D42 -0.90768 -0.00019 0.00000 -0.02207 -0.02207 -0.92976 D43 1.17808 -0.00008 0.00000 -0.01732 -0.01732 1.16076 D44 -0.93753 0.00005 0.00000 -0.01417 -0.01418 -0.95171 D45 1.14696 -0.00006 0.00000 -0.01889 -0.01890 1.12806 D46 -3.05047 0.00005 0.00000 -0.01414 -0.01414 -3.06461 D47 0.13981 -0.00012 0.00000 -0.00075 -0.00075 0.13907 D48 -0.61454 0.00010 0.00000 0.00648 0.00648 -0.60806 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.116090 0.001800 NO RMS Displacement 0.023860 0.001200 NO Predicted change in Energy=-4.003644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083454 1.982793 -1.037228 2 1 0 1.103811 2.262619 -0.769880 3 1 0 0.057268 1.762572 -2.102818 4 1 0 -0.568863 2.830281 -0.836661 5 6 0 -0.377536 0.780008 -0.268992 6 1 0 -1.483954 0.263665 -0.743829 7 6 0 0.295352 -0.589758 -0.564003 8 1 0 0.577822 -0.569639 -1.621059 9 6 0 1.464460 -0.999337 0.309273 10 1 0 1.736578 -2.018433 0.030350 11 1 0 1.150374 -1.022756 1.352575 12 6 0 2.665266 -0.074313 0.150768 13 1 0 2.454318 0.917894 0.548502 14 1 0 3.521117 -0.469320 0.695069 15 1 0 2.955028 0.030265 -0.896060 16 8 0 -0.517107 1.119361 1.042619 17 8 0 -1.133733 0.112486 1.838329 18 1 0 -1.202584 -0.667062 1.256952 19 8 0 -0.770844 -1.512184 -0.381799 20 8 0 -1.849888 -0.938235 -1.059674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091286 0.000000 3 H 1.088424 1.766925 0.000000 4 H 1.088108 1.767636 1.770648 0.000000 5 C 1.499797 2.154858 2.125418 2.135995 0.000000 6 H 2.344835 3.270019 2.543410 2.726450 1.310054 7 C 2.624284 2.971876 2.821009 3.538062 1.554371 8 H 2.664614 3.003807 2.437678 3.672822 2.135964 9 C 3.551527 3.454707 3.927660 4.484813 2.625530 10 H 4.458964 4.400929 4.654728 5.438456 3.519994 11 H 3.985323 3.911608 4.570850 4.753359 2.865998 12 C 3.508386 2.957531 3.905695 4.457721 3.188214 13 H 3.044593 2.317388 3.672714 3.836082 2.950713 14 H 4.564125 3.931022 4.980739 5.473710 4.205915 15 H 3.475375 2.902814 3.585271 4.501269 3.472939 16 O 2.330654 2.686925 3.261503 2.541972 1.361970 17 O 3.639838 4.053693 4.435528 3.855005 2.336284 18 H 3.733482 4.243883 4.333406 4.125073 2.259032 19 O 3.657086 4.232502 3.791003 4.370892 2.328424 20 O 3.502959 4.365064 3.466951 3.986536 2.396947 6 7 8 9 10 6 H 0.000000 7 C 1.981565 0.000000 8 H 2.390575 1.094332 0.000000 9 C 3.375996 1.515645 2.167245 0.000000 10 H 4.022332 2.114592 2.483722 1.091056 0.000000 11 H 3.604091 2.142853 3.061965 1.089806 1.755929 12 C 4.258000 2.528453 2.782470 1.524050 2.157908 13 H 4.196203 2.858639 3.231252 2.170904 3.066864 14 H 5.259128 3.464870 3.746664 2.158608 2.454828 15 H 4.447719 2.751102 2.556680 2.175936 2.557346 16 O 2.204179 2.482421 3.338678 2.992204 3.993687 17 O 2.610182 2.882122 3.919449 3.213218 4.006032 18 H 2.224534 2.359167 3.385600 2.849847 3.459687 19 O 1.947622 1.421563 2.059868 2.395241 2.591008 20 O 1.295465 2.229166 2.518887 3.586454 3.900989 11 12 13 14 15 11 H 0.000000 12 C 2.153784 0.000000 13 H 2.472434 1.089572 0.000000 14 H 2.521711 1.088473 1.756105 0.000000 15 H 3.069525 1.091213 1.767867 1.761173 0.000000 16 O 2.732257 3.513937 3.018958 4.353383 4.123145 17 O 2.596512 4.161148 3.896979 4.828371 4.919513 18 H 2.381611 4.066357 4.048076 4.761109 4.733652 19 O 2.634136 3.762706 4.143961 4.546222 4.065186 20 O 3.850670 4.753751 4.955566 5.669805 4.904281 16 17 18 19 20 16 O 0.000000 17 O 1.423791 0.000000 18 H 1.925390 0.974902 0.000000 19 O 3.003061 2.774925 1.893710 0.000000 20 O 3.229495 3.164698 2.420598 1.397593 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 0.164531 1.942610 -1.096133 2 1 0 1.208809 2.162652 -0.868161 3 1 0 0.090029 1.695524 -2.153519 4 1 0 -0.425264 2.835910 -0.900846 5 6 0 -0.347772 0.793811 -0.279313 6 1 0 -1.499738 0.337772 -0.705042 7 6 0 0.225985 -0.624384 -0.554258 8 1 0 0.475042 -0.651578 -1.619525 9 6 0 1.393859 -1.085149 0.294827 10 1 0 1.590904 -2.127032 0.037811 11 1 0 1.112613 -1.059565 1.347406 12 6 0 2.645842 -0.244895 0.072923 13 1 0 2.511902 0.769432 0.447579 14 1 0 3.491627 -0.679732 0.602392 15 1 0 2.907921 -0.188036 -0.984824 16 8 0 -0.423046 1.177239 1.025401 17 8 0 -1.077128 0.234740 1.868639 18 1 0 -1.214520 -0.554271 1.312744 19 8 0 -0.890807 -1.470157 -0.312833 20 8 0 -1.952019 -0.845952 -0.974244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7515775 1.3931414 1.2404546 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 523.1040888529 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 = 523.0910432910 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002027 0.003619 -0.002609 Ang= 0.56 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) = -497.812768846 A.U. after 15 cycles NFock= 15 Conv=0.45D-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 -0.000028211 0.000017813 0.000005783 2 1 -0.000024072 0.000024301 0.000007006 3 1 -0.000004882 -0.000002991 -0.000008809 4 1 0.000004178 0.000009132 0.000006518 5 6 -0.000054708 0.000048168 -0.000148032 6 1 0.000006672 -0.000032845 0.000118527 7 6 -0.000040327 0.000061169 -0.000020469 8 1 -0.000044994 -0.000083641 -0.000013513 9 6 0.000065205 0.000056811 0.000046403 10 1 0.000042508 0.000016354 0.000016633 11 1 0.000055041 -0.000122424 -0.000035657 12 6 0.000137631 0.000048548 0.000061636 13 1 0.000093467 -0.000062280 -0.000042459 14 1 0.000031224 -0.000044216 -0.000030399 15 1 0.000017414 -0.000033458 0.000035086 16 8 -0.000301830 -0.000167914 0.000097319 17 8 0.000062031 0.000261933 0.000024669 18 1 0.000019210 -0.000059430 -0.000110015 19 8 -0.000140110 0.000035279 -0.000011784 20 8 0.000104554 0.000029692 0.000001556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301830 RMS 0.000080413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452225 RMS 0.000110705 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07741 0.00097 0.00192 0.00256 0.00502 Eigenvalues --- 0.00668 0.01418 0.02524 0.02945 0.03385 Eigenvalues --- 0.03651 0.03885 0.04292 0.04381 0.04533 Eigenvalues --- 0.04619 0.05154 0.05781 0.06297 0.07095 Eigenvalues --- 0.07402 0.09976 0.11073 0.12004 0.12117 Eigenvalues --- 0.12579 0.13132 0.14155 0.14439 0.14909 Eigenvalues --- 0.16015 0.17538 0.18730 0.20501 0.21122 Eigenvalues --- 0.23145 0.24703 0.27262 0.28361 0.29299 Eigenvalues --- 0.30283 0.31699 0.32440 0.32633 0.32650 Eigenvalues --- 0.32838 0.33061 0.33414 0.33520 0.33745 Eigenvalues --- 0.33873 0.35192 0.41205 0.54446 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.74144 -0.59316 -0.12108 0.11111 -0.10443 A13 R6 A35 D20 D5 1 -0.07959 0.07108 -0.06786 0.06188 0.06046 RFO step: Lambda0=1.376648018D-09 Lambda=-1.41703605D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01276429 RMS(Int)= 0.00006638 Iteration 2 RMS(Cart)= 0.00008709 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06223 -0.00001 0.00000 0.00004 0.00004 2.06227 R2 2.05682 0.00001 0.00000 -0.00001 -0.00001 2.05681 R3 2.05623 0.00001 0.00000 0.00004 0.00004 2.05627 R4 2.83420 0.00002 0.00000 -0.00010 -0.00010 2.83411 R5 2.47564 -0.00012 0.00000 -0.00097 -0.00097 2.47467 R6 2.93734 0.00031 0.00000 0.00047 0.00047 2.93780 R7 2.57375 0.00004 0.00000 0.00023 0.00023 2.57398 R8 2.44807 -0.00012 0.00000 0.00008 0.00008 2.44816 R9 2.06799 0.00000 0.00000 -0.00002 -0.00002 2.06797 R10 2.86415 0.00041 0.00000 0.00090 0.00090 2.86506 R11 2.68637 0.00007 0.00000 0.00089 0.00089 2.68725 R12 2.06180 -0.00001 0.00000 0.00013 0.00013 2.06193 R13 2.05943 -0.00005 0.00000 -0.00006 -0.00006 2.05937 R14 2.88004 0.00016 0.00000 0.00028 0.00028 2.88032 R15 2.05899 -0.00009 0.00000 -0.00021 -0.00021 2.05879 R16 2.05692 0.00003 0.00000 0.00012 0.00012 2.05704 R17 2.06209 -0.00003 0.00000 -0.00013 -0.00013 2.06196 R18 2.69057 -0.00023 0.00000 -0.00119 -0.00119 2.68939 R19 1.84230 0.00011 0.00000 0.00052 0.00052 1.84282 R20 2.64107 -0.00008 0.00000 -0.00030 -0.00030 2.64077 A1 1.89043 0.00000 0.00000 0.00025 0.00025 1.89068 A2 1.89195 -0.00002 0.00000 -0.00034 -0.00034 1.89161 A3 1.94716 0.00002 0.00000 -0.00025 -0.00025 1.94691 A4 1.90035 0.00000 0.00000 0.00002 0.00002 1.90038 A5 1.90903 0.00000 0.00000 0.00031 0.00031 1.90934 A6 1.92404 0.00000 0.00000 0.00001 0.00001 1.92405 A7 1.97145 0.00002 0.00000 0.00144 0.00144 1.97289 A8 2.06740 0.00000 0.00000 0.00063 0.00063 2.06803 A9 1.90177 -0.00002 0.00000 -0.00041 -0.00041 1.90136 A10 1.52026 0.00002 0.00000 0.00008 0.00008 1.52035 A11 1.93983 -0.00010 0.00000 -0.00259 -0.00259 1.93723 A12 2.03388 0.00008 0.00000 0.00071 0.00071 2.03459 A13 2.33589 0.00006 0.00000 0.00002 0.00002 2.33592 A14 1.85341 -0.00006 0.00000 0.00031 0.00031 1.85372 A15 2.05184 0.00042 0.00000 0.00316 0.00316 2.05501 A16 1.79549 -0.00016 0.00000 -0.00107 -0.00107 1.79442 A17 1.94165 -0.00016 0.00000 -0.00057 -0.00057 1.94108 A18 1.90639 0.00002 0.00000 -0.00150 -0.00150 1.90489 A19 1.90639 -0.00009 0.00000 -0.00063 -0.00063 1.90576 A20 1.87287 -0.00013 0.00000 -0.00182 -0.00181 1.87105 A21 1.91249 -0.00009 0.00000 0.00116 0.00115 1.91365 A22 1.96472 0.00045 0.00000 0.00245 0.00244 1.96716 A23 1.87187 0.00003 0.00000 -0.00120 -0.00120 1.87067 A24 1.92178 -0.00021 0.00000 -0.00199 -0.00199 1.91979 A25 1.91738 -0.00007 0.00000 0.00117 0.00116 1.91854 A26 1.94143 0.00013 0.00000 0.00173 0.00173 1.94316 A27 1.92543 -0.00004 0.00000 -0.00078 -0.00078 1.92465 A28 1.94675 -0.00002 0.00000 -0.00052 -0.00052 1.94623 A29 1.87566 -0.00002 0.00000 0.00010 0.00010 1.87576 A30 1.89054 -0.00003 0.00000 -0.00011 -0.00011 1.89043 A31 1.88148 -0.00002 0.00000 -0.00045 -0.00045 1.88103 A32 1.98929 0.00003 0.00000 0.00074 0.00074 1.99002 A33 1.83670 -0.00011 0.00000 -0.00039 -0.00039 1.83632 A34 1.82392 0.00006 0.00000 -0.00041 -0.00041 1.82351 A35 1.61548 0.00005 0.00000 -0.00012 -0.00012 1.61535 D1 -2.92408 -0.00007 0.00000 -0.00978 -0.00978 -2.93386 D2 -1.18536 -0.00004 0.00000 -0.00845 -0.00845 -1.19381 D3 1.19422 0.00007 0.00000 -0.00713 -0.00713 1.18709 D4 -0.83294 -0.00005 0.00000 -0.00942 -0.00942 -0.84236 D5 0.90578 -0.00002 0.00000 -0.00809 -0.00809 0.89769 D6 -2.99783 0.00008 0.00000 -0.00678 -0.00678 -3.00460 D7 1.25607 -0.00005 0.00000 -0.00920 -0.00920 1.24687 D8 2.99479 -0.00002 0.00000 -0.00786 -0.00786 2.98693 D9 -0.90882 0.00008 0.00000 -0.00655 -0.00655 -0.91536 D10 2.28659 0.00003 0.00000 0.00222 0.00222 2.28881 D11 0.19605 0.00002 0.00000 0.00122 0.00122 0.19727 D12 -1.85275 -0.00006 0.00000 0.00079 0.00079 -1.85196 D13 -0.54564 -0.00004 0.00000 -0.00516 -0.00516 -0.55081 D14 1.64053 0.00001 0.00000 -0.00337 -0.00337 1.63716 D15 -2.54784 0.00002 0.00000 -0.00316 -0.00316 -2.55100 D16 1.45503 -0.00001 0.00000 -0.00333 -0.00333 1.45170 D17 -2.64198 0.00004 0.00000 -0.00153 -0.00153 -2.64352 D18 -0.54717 0.00005 0.00000 -0.00133 -0.00133 -0.54849 D19 -2.86925 -0.00010 0.00000 -0.00611 -0.00611 -2.87535 D20 -0.68308 -0.00005 0.00000 -0.00431 -0.00431 -0.68739 D21 1.41174 -0.00004 0.00000 -0.00410 -0.00410 1.40763 D22 2.99196 -0.00006 0.00000 0.00078 0.00078 2.99274 D23 0.80849 0.00001 0.00000 0.00102 0.00102 0.80951 D24 -0.89527 0.00000 0.00000 0.00204 0.00204 -0.89323 D25 0.25695 -0.00003 0.00000 -0.00011 -0.00011 0.25684 D26 3.03930 -0.00007 0.00000 -0.01608 -0.01608 3.02323 D27 1.01236 0.00001 0.00000 -0.01427 -0.01426 0.99810 D28 -1.12680 -0.00014 0.00000 -0.01828 -0.01828 -1.14508 D29 -1.10209 0.00006 0.00000 -0.01362 -0.01362 -1.11571 D30 -3.12903 0.00013 0.00000 -0.01180 -0.01180 -3.14083 D31 1.01499 -0.00002 0.00000 -0.01582 -0.01582 0.99917 D32 1.00372 -0.00007 0.00000 -0.01627 -0.01627 0.98746 D33 -1.02322 0.00001 0.00000 -0.01445 -0.01445 -1.03767 D34 3.12081 -0.00015 0.00000 -0.01847 -0.01847 3.10234 D35 0.79657 -0.00007 0.00000 0.00152 0.00152 0.79809 D36 -1.16692 0.00005 0.00000 0.00226 0.00226 -1.16466 D37 2.98905 0.00029 0.00000 0.00429 0.00429 2.99334 D38 1.18470 0.00006 0.00000 0.00015 0.00016 1.18486 D39 -3.01871 0.00009 0.00000 0.00088 0.00088 -3.01783 D40 -0.92819 0.00002 0.00000 -0.00055 -0.00055 -0.92874 D41 -3.00953 0.00005 0.00000 -0.00191 -0.00191 -3.01144 D42 -0.92976 0.00007 0.00000 -0.00118 -0.00118 -0.93094 D43 1.16076 0.00001 0.00000 -0.00261 -0.00261 1.15815 D44 -0.95171 -0.00008 0.00000 -0.00387 -0.00387 -0.95558 D45 1.12806 -0.00005 0.00000 -0.00315 -0.00315 1.12492 D46 -3.06461 -0.00012 0.00000 -0.00457 -0.00457 -3.06918 D47 0.13907 0.00000 0.00000 0.00154 0.00154 0.14061 D48 -0.60806 -0.00002 0.00000 -0.00107 -0.00107 -0.60913 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.045536 0.001800 NO RMS Displacement 0.012759 0.001200 NO Predicted change in Energy=-7.106249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077698 1.987657 -1.031740 2 1 0 1.092239 2.276210 -0.751752 3 1 0 0.066523 1.766540 -2.097402 4 1 0 -0.583910 2.829975 -0.839887 5 6 0 -0.382680 0.781844 -0.267996 6 1 0 -1.484571 0.261440 -0.747485 7 6 0 0.297133 -0.585312 -0.560535 8 1 0 0.581052 -0.565423 -1.617198 9 6 0 1.466253 -0.993669 0.314125 10 1 0 1.729094 -2.017664 0.044113 11 1 0 1.155672 -1.005789 1.358634 12 6 0 2.676015 -0.082515 0.142491 13 1 0 2.477604 0.916709 0.528642 14 1 0 3.528824 -0.480839 0.689272 15 1 0 2.964543 0.006169 -0.906071 16 8 0 -0.532688 1.119607 1.042997 17 8 0 -1.148581 0.109898 1.834549 18 1 0 -1.208169 -0.670487 1.252807 19 8 0 -0.766926 -1.511434 -0.380955 20 8 0 -1.844786 -0.942009 -1.064179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091307 0.000000 3 H 1.088418 1.767097 0.000000 4 H 1.088132 1.767455 1.770678 0.000000 5 C 1.499746 2.154654 2.125591 2.135976 0.000000 6 H 2.345487 3.270973 2.548234 2.723435 1.309539 7 C 2.624948 2.976082 2.818927 3.538143 1.554618 8 H 2.667272 3.014164 2.435854 3.672883 2.136410 9 C 3.553554 3.459493 3.923450 4.489450 2.628662 10 H 4.463985 4.413200 4.655151 5.443440 3.520546 11 H 3.979527 3.902470 4.562482 4.751076 2.864975 12 C 3.523589 2.978523 3.904558 4.480488 3.204876 13 H 3.056349 2.325271 3.664919 3.860870 2.972212 14 H 4.578823 3.951558 4.980340 5.496761 4.220259 15 H 3.503707 2.946595 3.593981 4.535392 3.494669 16 O 2.330368 2.683140 3.261853 2.544255 1.362090 17 O 3.639416 4.050078 4.436348 3.856200 2.336410 18 H 3.733408 4.241834 4.334495 4.125809 2.259102 19 O 3.657943 4.235591 3.792881 4.369433 2.327988 20 O 3.504275 4.368142 3.472304 3.983463 2.396525 6 7 8 9 10 6 H 0.000000 7 C 1.981517 0.000000 8 H 2.388912 1.094322 0.000000 9 C 3.377821 1.516122 2.167253 0.000000 10 H 4.018530 2.113704 2.487360 1.091127 0.000000 11 H 3.607282 2.144085 3.062627 1.089774 1.755184 12 C 4.268587 2.531033 2.778232 1.524200 2.156650 13 H 4.213870 2.863009 3.224632 2.172186 3.066852 14 H 5.267767 3.466519 3.743837 2.158223 2.452975 15 H 4.459252 2.753965 2.552146 2.175645 2.554424 16 O 2.201898 2.483277 3.340116 2.998825 3.994483 17 O 2.608208 2.882678 3.919469 3.219768 4.001649 18 H 2.223973 2.358262 3.383678 2.852736 3.450122 19 O 1.947419 1.422032 2.059193 2.395476 2.582066 20 O 1.295508 2.229060 2.516413 3.586832 3.893322 11 12 13 14 15 11 H 0.000000 12 C 2.154735 0.000000 13 H 2.476366 1.089462 0.000000 14 H 2.521006 1.088538 1.756134 0.000000 15 H 3.070011 1.091144 1.767652 1.760883 0.000000 16 O 2.732671 3.542850 3.060651 4.379775 4.155627 17 O 2.604003 4.186600 3.937709 4.851674 4.943637 18 H 2.389847 4.082327 4.077809 4.774163 4.746593 19 O 2.641634 3.764260 4.153338 4.545435 4.062355 20 O 3.857050 4.757354 4.967390 5.671238 4.904456 16 17 18 19 20 16 O 0.000000 17 O 1.423162 0.000000 18 H 1.924767 0.975179 0.000000 19 O 3.000814 2.771793 1.889727 0.000000 20 O 3.226771 3.161302 2.418146 1.397434 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 0.145661 1.948094 -1.092085 2 1 0 1.181197 2.189261 -0.846210 3 1 0 0.094578 1.697183 -2.149954 4 1 0 -0.464736 2.830198 -0.909492 5 6 0 -0.358125 0.791571 -0.280981 6 1 0 -1.498499 0.317951 -0.717013 7 6 0 0.239766 -0.618278 -0.548733 8 1 0 0.496357 -0.644357 -1.612228 9 6 0 1.408089 -1.063881 0.308638 10 1 0 1.608665 -2.107986 0.063337 11 1 0 1.124977 -1.028955 1.360415 12 6 0 2.659823 -0.224918 0.079533 13 1 0 2.525305 0.794332 0.440037 14 1 0 3.504280 -0.652860 0.616816 15 1 0 2.924902 -0.182348 -0.978065 16 8 0 -0.455236 1.174731 1.022495 17 8 0 -1.103057 0.223167 1.859301 18 1 0 -1.219557 -0.569342 1.303125 19 8 0 -0.867113 -1.479842 -0.314849 20 8 0 -1.930687 -0.872881 -0.988073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7506923 1.3897640 1.2357092 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 522.8180102429 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 = 522.8050064230 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000390 0.003492 -0.006158 Ang= 0.81 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.812772472 A.U. after 14 cycles NFock= 14 Conv=0.94D-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 0.000014708 -0.000015433 0.000002568 2 1 0.000006775 -0.000001817 0.000002442 3 1 -0.000007654 0.000004943 0.000005364 4 1 0.000011109 0.000001611 0.000011581 5 6 0.000019141 0.000012236 0.000041604 6 1 0.000009094 -0.000002956 -0.000043323 7 6 -0.000030249 -0.000045734 0.000013295 8 1 0.000004658 0.000006564 0.000006392 9 6 -0.000014321 -0.000027857 -0.000019298 10 1 0.000003915 0.000004810 -0.000004069 11 1 -0.000024087 0.000013755 -0.000005431 12 6 -0.000050689 -0.000001587 -0.000004699 13 1 -0.000004046 0.000017870 -0.000015469 14 1 -0.000001956 0.000012579 -0.000002737 15 1 -0.000006370 0.000006271 0.000000148 16 8 0.000076530 0.000073470 -0.000038500 17 8 -0.000017927 -0.000109922 -0.000032721 18 1 -0.000014185 0.000036385 0.000072395 19 8 0.000053360 0.000028284 0.000005017 20 8 -0.000027805 -0.000013474 0.000005441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109922 RMS 0.000029341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137476 RMS 0.000032341 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07754 0.00089 0.00181 0.00255 0.00495 Eigenvalues --- 0.00663 0.01423 0.02523 0.02949 0.03388 Eigenvalues --- 0.03666 0.03900 0.04291 0.04381 0.04537 Eigenvalues --- 0.04620 0.05157 0.05785 0.06299 0.07095 Eigenvalues --- 0.07406 0.09981 0.11078 0.12005 0.12120 Eigenvalues --- 0.12594 0.13142 0.14156 0.14457 0.14917 Eigenvalues --- 0.16016 0.17543 0.18734 0.20515 0.21120 Eigenvalues --- 0.23153 0.24700 0.27261 0.28374 0.29302 Eigenvalues --- 0.30337 0.31700 0.32440 0.32633 0.32650 Eigenvalues --- 0.32843 0.33068 0.33414 0.33520 0.33742 Eigenvalues --- 0.33870 0.35210 0.41211 0.54466 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.74111 0.59344 0.12139 -0.11118 0.10530 A13 R6 A35 D20 D5 1 0.07941 -0.07146 0.06782 -0.06196 -0.06008 RFO step: Lambda0=8.836445464D-12 Lambda=-1.07335725D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00338256 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06227 0.00001 0.00000 -0.00001 -0.00001 2.06226 R2 2.05681 -0.00001 0.00000 0.00000 0.00000 2.05682 R3 2.05627 0.00000 0.00000 -0.00002 -0.00002 2.05625 R4 2.83411 -0.00001 0.00000 0.00001 0.00001 2.83411 R5 2.47467 0.00003 0.00000 0.00017 0.00017 2.47484 R6 2.93780 -0.00007 0.00000 -0.00003 -0.00003 2.93778 R7 2.57398 -0.00001 0.00000 -0.00004 -0.00004 2.57394 R8 2.44816 0.00003 0.00000 0.00011 0.00011 2.44827 R9 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 R10 2.86506 -0.00011 0.00000 -0.00015 -0.00015 2.86490 R11 2.68725 -0.00005 0.00000 -0.00032 -0.00032 2.68693 R12 2.06193 0.00000 0.00000 -0.00004 -0.00004 2.06189 R13 2.05937 0.00000 0.00000 0.00000 0.00000 2.05938 R14 2.88032 -0.00002 0.00000 -0.00003 -0.00003 2.88029 R15 2.05879 0.00001 0.00000 0.00001 0.00001 2.05879 R16 2.05704 -0.00001 0.00000 -0.00002 -0.00002 2.05701 R17 2.06196 0.00000 0.00000 0.00001 0.00001 2.06198 R18 2.68939 0.00009 0.00000 0.00026 0.00026 2.68964 R19 1.84282 -0.00007 0.00000 -0.00017 -0.00017 1.84265 R20 2.64077 0.00001 0.00000 0.00005 0.00005 2.64082 A1 1.89068 0.00000 0.00000 -0.00002 -0.00002 1.89066 A2 1.89161 0.00000 0.00000 0.00000 0.00000 1.89161 A3 1.94691 -0.00001 0.00000 0.00007 0.00007 1.94699 A4 1.90038 0.00000 0.00000 0.00003 0.00003 1.90041 A5 1.90934 0.00000 0.00000 -0.00003 -0.00003 1.90931 A6 1.92405 0.00000 0.00000 -0.00005 -0.00005 1.92400 A7 1.97289 0.00001 0.00000 -0.00009 -0.00009 1.97280 A8 2.06803 0.00000 0.00000 -0.00013 -0.00013 2.06790 A9 1.90136 -0.00002 0.00000 -0.00003 -0.00003 1.90133 A10 1.52035 -0.00002 0.00000 -0.00016 -0.00016 1.52019 A11 1.93723 0.00003 0.00000 0.00052 0.00052 1.93776 A12 2.03459 0.00000 0.00000 -0.00006 -0.00006 2.03453 A13 2.33592 -0.00001 0.00000 0.00003 0.00003 2.33594 A14 1.85372 0.00002 0.00000 -0.00008 -0.00008 1.85364 A15 2.05501 -0.00012 0.00000 -0.00061 -0.00061 2.05439 A16 1.79442 0.00004 0.00000 0.00021 0.00021 1.79463 A17 1.94108 0.00003 0.00000 0.00008 0.00008 1.94116 A18 1.90489 -0.00001 0.00000 0.00025 0.00025 1.90514 A19 1.90576 0.00003 0.00000 0.00021 0.00021 1.90597 A20 1.87105 0.00005 0.00000 0.00045 0.00045 1.87151 A21 1.91365 0.00002 0.00000 -0.00033 -0.00033 1.91331 A22 1.96716 -0.00014 0.00000 -0.00045 -0.00045 1.96671 A23 1.87067 -0.00001 0.00000 0.00020 0.00020 1.87087 A24 1.91979 0.00005 0.00000 0.00020 0.00020 1.91999 A25 1.91854 0.00004 0.00000 -0.00004 -0.00004 1.91851 A26 1.94316 0.00000 0.00000 -0.00011 -0.00011 1.94305 A27 1.92465 0.00002 0.00000 0.00018 0.00018 1.92483 A28 1.94623 0.00000 0.00000 0.00000 0.00000 1.94623 A29 1.87576 0.00000 0.00000 0.00001 0.00001 1.87577 A30 1.89043 -0.00001 0.00000 -0.00008 -0.00008 1.89035 A31 1.88103 0.00000 0.00000 -0.00001 -0.00001 1.88102 A32 1.99002 0.00002 0.00000 -0.00004 -0.00004 1.98998 A33 1.83632 0.00007 0.00000 0.00016 0.00016 1.83648 A34 1.82351 -0.00001 0.00000 0.00006 0.00006 1.82357 A35 1.61535 -0.00002 0.00000 -0.00003 -0.00003 1.61533 D1 -2.93386 0.00002 0.00000 0.00444 0.00444 -2.92942 D2 -1.19381 0.00000 0.00000 0.00412 0.00412 -1.18968 D3 1.18709 -0.00002 0.00000 0.00385 0.00385 1.19094 D4 -0.84236 0.00002 0.00000 0.00444 0.00444 -0.83792 D5 0.89769 0.00001 0.00000 0.00412 0.00412 0.90181 D6 -3.00460 -0.00001 0.00000 0.00385 0.00385 -3.00075 D7 1.24687 0.00002 0.00000 0.00443 0.00443 1.25130 D8 2.98693 0.00001 0.00000 0.00411 0.00411 2.99104 D9 -0.91536 -0.00001 0.00000 0.00384 0.00384 -0.91152 D10 2.28881 0.00000 0.00000 0.00000 0.00000 2.28881 D11 0.19727 0.00000 0.00000 0.00023 0.00023 0.19750 D12 -1.85196 0.00001 0.00000 0.00029 0.00029 -1.85168 D13 -0.55081 0.00000 0.00000 0.00048 0.00048 -0.55032 D14 1.63716 -0.00002 0.00000 0.00007 0.00007 1.63723 D15 -2.55100 -0.00002 0.00000 0.00015 0.00015 -2.55085 D16 1.45170 0.00000 0.00000 0.00026 0.00026 1.45197 D17 -2.64352 -0.00002 0.00000 -0.00015 -0.00015 -2.64366 D18 -0.54849 -0.00002 0.00000 -0.00007 -0.00007 -0.54856 D19 -2.87535 0.00002 0.00000 0.00076 0.00076 -2.87459 D20 -0.68739 0.00000 0.00000 0.00035 0.00036 -0.68703 D21 1.40763 0.00001 0.00000 0.00043 0.00043 1.40806 D22 2.99274 0.00001 0.00000 0.00036 0.00036 2.99310 D23 0.80951 -0.00001 0.00000 0.00014 0.00014 0.80965 D24 -0.89323 0.00000 0.00000 0.00006 0.00006 -0.89317 D25 0.25684 0.00000 0.00000 -0.00037 -0.00037 0.25647 D26 3.02323 0.00003 0.00000 0.00461 0.00461 3.02784 D27 0.99810 0.00001 0.00000 0.00430 0.00430 1.00240 D28 -1.14508 0.00003 0.00000 0.00490 0.00490 -1.14018 D29 -1.11571 -0.00001 0.00000 0.00408 0.00408 -1.11163 D30 -3.14083 -0.00003 0.00000 0.00377 0.00377 -3.13707 D31 0.99917 0.00000 0.00000 0.00437 0.00437 1.00354 D32 0.98746 0.00002 0.00000 0.00458 0.00458 0.99203 D33 -1.03767 0.00000 0.00000 0.00426 0.00426 -1.03341 D34 3.10234 0.00003 0.00000 0.00486 0.00486 3.10720 D35 0.79809 0.00003 0.00000 -0.00006 -0.00006 0.79803 D36 -1.16466 -0.00002 0.00000 -0.00016 -0.00016 -1.16482 D37 2.99334 -0.00007 0.00000 -0.00054 -0.00054 2.99279 D38 1.18486 -0.00003 0.00000 -0.00038 -0.00038 1.18448 D39 -3.01783 -0.00002 0.00000 -0.00031 -0.00031 -3.01814 D40 -0.92874 -0.00001 0.00000 -0.00020 -0.00020 -0.92894 D41 -3.01144 -0.00002 0.00000 0.00004 0.00004 -3.01140 D42 -0.93094 -0.00001 0.00000 0.00011 0.00011 -0.93083 D43 1.15815 0.00000 0.00000 0.00022 0.00022 1.15837 D44 -0.95558 0.00002 0.00000 0.00039 0.00039 -0.95519 D45 1.12492 0.00002 0.00000 0.00046 0.00046 1.12537 D46 -3.06918 0.00003 0.00000 0.00057 0.00057 -3.06861 D47 0.14061 0.00000 0.00000 -0.00087 -0.00087 0.13974 D48 -0.60913 0.00000 0.00000 0.00024 0.00024 -0.60889 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.011375 0.001800 NO RMS Displacement 0.003383 0.001200 NO Predicted change in Energy=-5.366737D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079338 1.986414 -1.033029 2 1 0 1.095951 2.271573 -0.757131 3 1 0 0.062949 1.766269 -2.098827 4 1 0 -0.578823 2.830597 -0.837605 5 6 0 -0.381610 0.781365 -0.268418 6 1 0 -1.484357 0.261767 -0.747055 7 6 0 0.296610 -0.586510 -0.561215 8 1 0 0.579971 -0.566908 -1.618035 9 6 0 1.465954 -0.994980 0.312952 10 1 0 1.731451 -2.017607 0.040454 11 1 0 1.154485 -1.010392 1.357154 12 6 0 2.673437 -0.080220 0.144600 13 1 0 2.472047 0.917407 0.533340 14 1 0 3.527033 -0.477666 0.690767 15 1 0 2.962335 0.012188 -0.903545 16 8 0 -0.529717 1.119713 1.042618 17 8 0 -1.145558 0.110677 1.835314 18 1 0 -1.207305 -0.669603 1.253812 19 8 0 -0.767903 -1.511659 -0.380665 20 8 0 -1.845946 -0.941517 -1.063054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091301 0.000000 3 H 1.088420 1.767080 0.000000 4 H 1.088122 1.767442 1.770691 0.000000 5 C 1.499749 2.154704 2.125574 2.135935 0.000000 6 H 2.345492 3.270690 2.546561 2.725267 1.309628 7 C 2.624834 2.974218 2.820358 3.538276 1.554604 8 H 2.666893 3.010709 2.437660 3.673542 2.136339 9 C 3.552897 3.457217 3.925506 4.487754 2.628096 10 H 4.462514 4.408750 4.655979 5.441823 3.520607 11 H 3.981176 3.904475 4.565643 4.751265 2.865740 12 C 3.519537 2.971954 3.906038 4.473788 3.200973 13 H 3.053088 2.322223 3.667781 3.853257 2.967269 14 H 4.574906 3.945236 4.981661 5.489861 4.216952 15 H 3.496571 2.934220 3.593318 4.526321 3.489555 16 O 2.330328 2.684898 3.261589 2.542592 1.362068 17 O 3.639525 4.051494 4.436094 3.855340 2.336477 18 H 3.733566 4.242570 4.334421 4.125580 2.259262 19 O 3.657856 4.234209 3.793047 4.370324 2.328042 20 O 3.504340 4.367184 3.471140 3.985633 2.396674 6 7 8 9 10 6 H 0.000000 7 C 1.981402 0.000000 8 H 2.388882 1.094325 0.000000 9 C 3.377479 1.516041 2.167238 0.000000 10 H 4.019595 2.113957 2.486166 1.091105 0.000000 11 H 3.606879 2.143773 3.062433 1.089775 1.755298 12 C 4.266059 2.530576 2.779631 1.524186 2.156770 13 H 4.209799 2.862227 3.226694 2.172100 3.066876 14 H 5.265750 3.466257 3.744823 2.158333 2.453250 15 H 4.456440 2.753493 2.553724 2.175640 2.554659 16 O 2.202348 2.483202 3.339935 2.997840 3.994996 17 O 2.608877 2.882580 3.919463 3.218705 4.003536 18 H 2.224337 2.358599 3.384141 2.852614 3.453353 19 O 1.947457 1.421860 2.059224 2.395450 2.584588 20 O 1.295567 2.228995 2.516627 3.586772 3.895314 11 12 13 14 15 11 H 0.000000 12 C 2.154698 0.000000 13 H 2.476095 1.089466 0.000000 14 H 2.521279 1.088525 1.756134 0.000000 15 H 3.069976 1.091151 1.767609 1.760872 0.000000 16 O 2.733645 3.536449 3.051373 4.374087 4.148324 17 O 2.603004 4.180871 3.928488 4.846570 4.938202 18 H 2.388487 4.078957 4.071279 4.771563 4.743937 19 O 2.639481 3.764006 4.151270 4.545721 4.063274 20 O 3.855482 4.756584 4.964790 5.670974 4.904546 16 17 18 19 20 16 O 0.000000 17 O 1.423299 0.000000 18 H 1.924936 0.975087 0.000000 19 O 3.001097 2.772212 1.890410 0.000000 20 O 3.227224 3.161991 2.418609 1.397460 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 0.151106 1.946646 -1.093076 2 1 0 1.189335 2.181250 -0.852287 3 1 0 0.093039 1.697427 -2.150987 4 1 0 -0.453001 2.832158 -0.906170 5 6 0 -0.355521 0.792125 -0.280884 6 1 0 -1.498458 0.322667 -0.714971 7 6 0 0.236529 -0.619940 -0.549851 8 1 0 0.491330 -0.646702 -1.613762 9 6 0 1.404734 -1.069155 0.305652 10 1 0 1.604807 -2.112603 0.057263 11 1 0 1.121768 -1.036972 1.357556 12 6 0 2.656564 -0.229785 0.078660 13 1 0 2.522270 0.788387 0.442292 14 1 0 3.501222 -0.659401 0.614262 15 1 0 2.921216 -0.183956 -0.978916 16 8 0 -0.448240 1.175676 1.022773 17 8 0 -1.097681 0.226390 1.861140 18 1 0 -1.219119 -0.565408 1.305170 19 8 0 -0.872857 -1.477466 -0.314058 20 8 0 -1.935583 -0.866623 -0.985161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7509572 1.3905376 1.2367000 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 522.8807028837 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 = 522.8676892468 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts040.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000024 -0.000688 0.001518 Ang= -0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7592 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) = -497.812773385 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 0.000001469 -0.000000852 -0.000000330 2 1 -0.000004294 0.000002507 -0.000002936 3 1 -0.000000166 -0.000000115 0.000000797 4 1 0.000001060 0.000000708 0.000000952 5 6 0.000001134 -0.000002297 0.000005687 6 1 0.000000133 0.000001867 0.000001328 7 6 0.000000794 0.000001163 -0.000000211 8 1 -0.000001047 0.000002803 -0.000000013 9 6 -0.000000681 -0.000002513 -0.000003647 10 1 -0.000001770 -0.000000851 -0.000001479 11 1 0.000003424 0.000001011 -0.000001969 12 6 -0.000002498 -0.000002891 -0.000001980 13 1 0.000003237 -0.000001857 -0.000000969 14 1 -0.000000163 -0.000001371 -0.000002610 15 1 -0.000000888 -0.000001406 -0.000002312 16 8 0.000005907 0.000002573 0.000000653 17 8 0.000001366 0.000000239 0.000000002 18 1 -0.000002416 0.000000538 0.000004700 19 8 0.000000035 0.000000061 0.000003022 20 8 -0.000004636 0.000000683 0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005907 RMS 0.000002208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007031 RMS 0.000002107 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07760 0.00098 0.00185 0.00255 0.00492 Eigenvalues --- 0.00668 0.01419 0.02521 0.02948 0.03390 Eigenvalues --- 0.03669 0.03906 0.04290 0.04381 0.04539 Eigenvalues --- 0.04621 0.05161 0.05788 0.06302 0.07095 Eigenvalues --- 0.07408 0.09984 0.11084 0.12005 0.12122 Eigenvalues --- 0.12602 0.13149 0.14157 0.14467 0.14924 Eigenvalues --- 0.16017 0.17560 0.18736 0.20506 0.21151 Eigenvalues --- 0.23156 0.24704 0.27267 0.28372 0.29304 Eigenvalues --- 0.30357 0.31707 0.32441 0.32634 0.32650 Eigenvalues --- 0.32842 0.33070 0.33414 0.33519 0.33741 Eigenvalues --- 0.33871 0.35210 0.41210 0.54485 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.74135 -0.59305 -0.12134 0.11092 -0.10604 A13 R6 A35 D20 D5 1 -0.07949 0.07132 -0.06787 0.06177 0.05998 RFO step: Lambda0=3.174946417D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017245 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 R2 2.05682 0.00000 0.00000 0.00000 0.00000 2.05681 R3 2.05625 0.00000 0.00000 0.00000 0.00000 2.05626 R4 2.83411 0.00000 0.00000 0.00000 0.00000 2.83412 R5 2.47484 0.00000 0.00000 0.00001 0.00001 2.47485 R6 2.93778 0.00000 0.00000 0.00000 0.00000 2.93778 R7 2.57394 0.00000 0.00000 -0.00001 -0.00001 2.57393 R8 2.44827 0.00000 0.00000 -0.00002 -0.00002 2.44825 R9 2.06797 0.00000 0.00000 0.00000 0.00000 2.06798 R10 2.86490 0.00000 0.00000 -0.00001 -0.00001 2.86489 R11 2.68693 0.00000 0.00000 0.00000 0.00000 2.68692 R12 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 R13 2.05938 0.00000 0.00000 0.00000 0.00000 2.05937 R14 2.88029 0.00000 0.00000 -0.00001 -0.00001 2.88028 R15 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 R16 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R17 2.06198 0.00000 0.00000 0.00000 0.00000 2.06197 R18 2.68964 0.00000 0.00000 0.00001 0.00001 2.68966 R19 1.84265 0.00000 0.00000 -0.00001 -0.00001 1.84264 R20 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 A1 1.89066 0.00000 0.00000 0.00000 0.00000 1.89066 A2 1.89161 0.00000 0.00000 -0.00003 -0.00003 1.89158 A3 1.94699 0.00001 0.00000 0.00004 0.00004 1.94703 A4 1.90041 0.00000 0.00000 0.00000 0.00000 1.90040 A5 1.90931 0.00000 0.00000 0.00000 0.00000 1.90931 A6 1.92400 0.00000 0.00000 -0.00001 -0.00001 1.92399 A7 1.97280 0.00000 0.00000 -0.00009 -0.00009 1.97270 A8 2.06790 0.00000 0.00000 0.00002 0.00002 2.06792 A9 1.90133 0.00000 0.00000 0.00001 0.00001 1.90134 A10 1.52019 0.00000 0.00000 -0.00001 -0.00001 1.52018 A11 1.93776 0.00000 0.00000 0.00004 0.00004 1.93779 A12 2.03453 0.00000 0.00000 0.00001 0.00001 2.03455 A13 2.33594 0.00000 0.00000 0.00002 0.00002 2.33596 A14 1.85364 0.00000 0.00000 -0.00002 -0.00002 1.85362 A15 2.05439 0.00001 0.00000 0.00002 0.00002 2.05441 A16 1.79463 0.00000 0.00000 0.00001 0.00001 1.79464 A17 1.94116 0.00000 0.00000 0.00000 0.00000 1.94116 A18 1.90514 0.00000 0.00000 0.00003 0.00003 1.90516 A19 1.90597 0.00000 0.00000 -0.00002 -0.00002 1.90595 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.91331 0.00000 0.00000 0.00000 0.00000 1.91331 A22 1.96671 0.00001 0.00000 0.00001 0.00001 1.96673 A23 1.87087 0.00000 0.00000 0.00000 0.00000 1.87088 A24 1.91999 0.00000 0.00000 0.00001 0.00001 1.92001 A25 1.91851 0.00000 0.00000 -0.00003 -0.00003 1.91848 A26 1.94305 0.00000 0.00000 0.00001 0.00001 1.94306 A27 1.92483 0.00000 0.00000 -0.00001 -0.00001 1.92482 A28 1.94623 0.00000 0.00000 0.00001 0.00001 1.94624 A29 1.87577 0.00000 0.00000 -0.00002 -0.00002 1.87575 A30 1.89035 0.00000 0.00000 0.00000 0.00000 1.89036 A31 1.88102 0.00000 0.00000 0.00000 0.00000 1.88103 A32 1.98998 0.00001 0.00000 -0.00001 -0.00001 1.98998 A33 1.83648 0.00001 0.00000 0.00002 0.00002 1.83650 A34 1.82357 0.00000 0.00000 0.00001 0.00001 1.82358 A35 1.61533 0.00000 0.00000 -0.00001 -0.00001 1.61532 D1 -2.92942 0.00000 0.00000 -0.00049 -0.00049 -2.92990 D2 -1.18968 0.00000 0.00000 -0.00054 -0.00054 -1.19023 D3 1.19094 0.00000 0.00000 -0.00048 -0.00048 1.19046 D4 -0.83792 0.00000 0.00000 -0.00046 -0.00046 -0.83838 D5 0.90181 0.00000 0.00000 -0.00052 -0.00052 0.90130 D6 -3.00075 0.00000 0.00000 -0.00046 -0.00046 -3.00121 D7 1.25130 0.00000 0.00000 -0.00047 -0.00047 1.25083 D8 2.99104 0.00000 0.00000 -0.00053 -0.00053 2.99051 D9 -0.91152 0.00000 0.00000 -0.00047 -0.00047 -0.91199 D10 2.28881 0.00000 0.00000 -0.00003 -0.00003 2.28878 D11 0.19750 0.00000 0.00000 -0.00003 -0.00003 0.19747 D12 -1.85168 0.00000 0.00000 -0.00005 -0.00005 -1.85173 D13 -0.55032 0.00000 0.00000 0.00016 0.00016 -0.55016 D14 1.63723 0.00000 0.00000 0.00015 0.00015 1.63738 D15 -2.55085 0.00000 0.00000 0.00014 0.00014 -2.55072 D16 1.45197 0.00000 0.00000 0.00005 0.00005 1.45202 D17 -2.64366 0.00000 0.00000 0.00004 0.00004 -2.64362 D18 -0.54856 0.00000 0.00000 0.00003 0.00003 -0.54853 D19 -2.87459 0.00000 0.00000 0.00009 0.00009 -2.87450 D20 -0.68703 0.00000 0.00000 0.00008 0.00008 -0.68695 D21 1.40806 0.00000 0.00000 0.00007 0.00007 1.40814 D22 2.99310 0.00000 0.00000 -0.00020 -0.00020 2.99289 D23 0.80965 0.00000 0.00000 -0.00012 -0.00012 0.80953 D24 -0.89317 0.00000 0.00000 -0.00014 -0.00014 -0.89331 D25 0.25647 0.00000 0.00000 0.00002 0.00002 0.25649 D26 3.02784 0.00000 0.00000 0.00002 0.00002 3.02786 D27 1.00240 0.00000 0.00000 0.00001 0.00001 1.00241 D28 -1.14018 0.00000 0.00000 0.00004 0.00004 -1.14014 D29 -1.11163 0.00000 0.00000 0.00000 0.00000 -1.11163 D30 -3.13707 0.00000 0.00000 -0.00001 -0.00001 -3.13707 D31 1.00354 0.00000 0.00000 0.00002 0.00002 1.00356 D32 0.99203 0.00000 0.00000 0.00001 0.00001 0.99205 D33 -1.03341 0.00000 0.00000 0.00001 0.00001 -1.03340 D34 3.10720 0.00000 0.00000 0.00004 0.00004 3.10723 D35 0.79803 0.00000 0.00000 -0.00002 -0.00002 0.79801 D36 -1.16482 0.00000 0.00000 -0.00001 -0.00001 -1.16483 D37 2.99279 0.00000 0.00000 -0.00001 -0.00001 2.99279 D38 1.18448 0.00000 0.00000 -0.00006 -0.00006 1.18442 D39 -3.01814 0.00000 0.00000 -0.00008 -0.00008 -3.01822 D40 -0.92894 0.00000 0.00000 -0.00007 -0.00007 -0.92901 D41 -3.01140 0.00000 0.00000 -0.00004 -0.00004 -3.01144 D42 -0.93083 0.00000 0.00000 -0.00006 -0.00006 -0.93090 D43 1.15837 0.00000 0.00000 -0.00006 -0.00006 1.15831 D44 -0.95519 0.00000 0.00000 -0.00005 -0.00005 -0.95524 D45 1.12537 0.00000 0.00000 -0.00007 -0.00007 1.12531 D46 -3.06861 0.00000 0.00000 -0.00006 -0.00006 -3.06867 D47 0.13974 0.00000 0.00000 0.00002 0.00002 0.13976 D48 -0.60889 0.00000 0.00000 0.00001 0.00001 -0.60889 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-3.783826D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0913 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4997 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3096 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5546 -DE/DX = 0.0 ! ! R7 R(5,16) 1.3621 -DE/DX = 0.0 ! ! R8 R(6,20) 1.2956 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0943 -DE/DX = 0.0 ! ! R10 R(7,9) 1.516 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4219 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0911 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0898 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5242 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0885 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0912 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4233 -DE/DX = 0.0 ! ! R19 R(17,18) 0.9751 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3975 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3269 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3811 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.5541 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8853 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.3953 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.2369 -DE/DX = 0.0 ! ! A7 A(1,5,6) 113.0329 -DE/DX = 0.0 ! ! A8 A(1,5,7) 118.4819 -DE/DX = 0.0 ! ! A9 A(1,5,16) 108.9382 -DE/DX = 0.0 ! ! A10 A(6,5,7) 87.1006 -DE/DX = 0.0 ! ! A11 A(6,5,16) 111.0252 -DE/DX = 0.0 ! ! A12 A(7,5,16) 116.5702 -DE/DX = 0.0 ! ! A13 A(5,6,20) 133.8396 -DE/DX = 0.0 ! ! A14 A(5,7,8) 106.206 -DE/DX = 0.0 ! ! A15 A(5,7,9) 117.7081 -DE/DX = 0.0 ! ! A16 A(5,7,19) 102.8248 -DE/DX = 0.0 ! ! A17 A(8,7,9) 111.2202 -DE/DX = 0.0 ! ! A18 A(8,7,19) 109.1562 -DE/DX = 0.0 ! ! A19 A(9,7,19) 109.2043 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.2295 -DE/DX = 0.0 ! ! A21 A(7,9,11) 109.6248 -DE/DX = 0.0 ! ! A22 A(7,9,12) 112.6844 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.193 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.0075 -DE/DX = 0.0 ! ! A25 A(11,9,12) 109.9223 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.3286 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.2845 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.5109 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.4738 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.3093 -DE/DX = 0.0 ! ! A31 A(14,12,15) 107.7746 -DE/DX = 0.0 ! ! A32 A(5,16,17) 114.0177 -DE/DX = 0.0 ! ! A33 A(16,17,18) 105.2225 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.4826 -DE/DX = 0.0 ! ! A35 A(6,20,19) 92.5515 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -167.8432 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -68.1638 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 68.2359 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -48.0093 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 51.67 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -171.9303 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 71.6945 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 171.3738 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -52.2265 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 131.1391 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) 11.316 -DE/DX = 0.0 ! ! D12 D(16,5,6,20) -106.0933 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) -31.5312 -DE/DX = 0.0 ! ! D14 D(1,5,7,9) 93.8066 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -146.1532 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 83.1916 -DE/DX = 0.0 ! ! D17 D(6,5,7,9) -151.4706 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) -31.4304 -DE/DX = 0.0 ! ! D19 D(16,5,7,8) -164.7019 -DE/DX = 0.0 ! ! D20 D(16,5,7,9) -39.3641 -DE/DX = 0.0 ! ! D21 D(16,5,7,19) 80.6761 -DE/DX = 0.0 ! ! D22 D(1,5,16,17) 171.4919 -DE/DX = 0.0 ! ! D23 D(6,5,16,17) 46.3893 -DE/DX = 0.0 ! ! D24 D(7,5,16,17) -51.1749 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) 14.6944 -DE/DX = 0.0 ! ! D26 D(5,7,9,10) 173.4824 -DE/DX = 0.0 ! ! D27 D(5,7,9,11) 57.4332 -DE/DX = 0.0 ! ! D28 D(5,7,9,12) -65.3276 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -63.6914 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) -179.7407 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) 57.4985 -DE/DX = 0.0 ! ! D32 D(19,7,9,10) 56.8394 -DE/DX = 0.0 ! ! D33 D(19,7,9,11) -59.2098 -DE/DX = 0.0 ! ! D34 D(19,7,9,12) 178.0293 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) 45.7238 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -66.7394 -DE/DX = 0.0 ! ! D37 D(9,7,19,20) 171.4744 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 67.8657 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) -172.9268 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -53.2243 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -172.5403 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -53.3328 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 66.3697 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -54.7284 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 64.4792 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) -175.8184 -DE/DX = 0.0 ! ! D47 D(5,16,17,18) 8.0067 -DE/DX = 0.0 ! ! D48 D(7,19,20,6) -34.8869 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079338 1.986414 -1.033029 2 1 0 1.095951 2.271573 -0.757131 3 1 0 0.062949 1.766269 -2.098827 4 1 0 -0.578823 2.830597 -0.837605 5 6 0 -0.381610 0.781365 -0.268418 6 1 0 -1.484357 0.261767 -0.747055 7 6 0 0.296610 -0.586510 -0.561215 8 1 0 0.579971 -0.566908 -1.618035 9 6 0 1.465954 -0.994980 0.312952 10 1 0 1.731451 -2.017607 0.040454 11 1 0 1.154485 -1.010392 1.357154 12 6 0 2.673437 -0.080220 0.144600 13 1 0 2.472047 0.917407 0.533340 14 1 0 3.527033 -0.477666 0.690767 15 1 0 2.962335 0.012188 -0.903545 16 8 0 -0.529717 1.119713 1.042618 17 8 0 -1.145558 0.110677 1.835314 18 1 0 -1.207305 -0.669603 1.253812 19 8 0 -0.767903 -1.511659 -0.380665 20 8 0 -1.845946 -0.941517 -1.063054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091301 0.000000 3 H 1.088420 1.767080 0.000000 4 H 1.088122 1.767442 1.770691 0.000000 5 C 1.499749 2.154704 2.125574 2.135935 0.000000 6 H 2.345492 3.270690 2.546561 2.725267 1.309628 7 C 2.624834 2.974218 2.820358 3.538276 1.554604 8 H 2.666893 3.010709 2.437660 3.673542 2.136339 9 C 3.552897 3.457217 3.925506 4.487754 2.628096 10 H 4.462514 4.408750 4.655979 5.441823 3.520607 11 H 3.981176 3.904475 4.565643 4.751265 2.865740 12 C 3.519537 2.971954 3.906038 4.473788 3.200973 13 H 3.053088 2.322223 3.667781 3.853257 2.967269 14 H 4.574906 3.945236 4.981661 5.489861 4.216952 15 H 3.496571 2.934220 3.593318 4.526321 3.489555 16 O 2.330328 2.684898 3.261589 2.542592 1.362068 17 O 3.639525 4.051494 4.436094 3.855340 2.336477 18 H 3.733566 4.242570 4.334421 4.125580 2.259262 19 O 3.657856 4.234209 3.793047 4.370324 2.328042 20 O 3.504340 4.367184 3.471140 3.985633 2.396674 6 7 8 9 10 6 H 0.000000 7 C 1.981402 0.000000 8 H 2.388882 1.094325 0.000000 9 C 3.377479 1.516041 2.167238 0.000000 10 H 4.019595 2.113957 2.486166 1.091105 0.000000 11 H 3.606879 2.143773 3.062433 1.089775 1.755298 12 C 4.266059 2.530576 2.779631 1.524186 2.156770 13 H 4.209799 2.862227 3.226694 2.172100 3.066876 14 H 5.265750 3.466257 3.744823 2.158333 2.453250 15 H 4.456440 2.753493 2.553724 2.175640 2.554659 16 O 2.202348 2.483202 3.339935 2.997840 3.994996 17 O 2.608877 2.882580 3.919463 3.218705 4.003536 18 H 2.224337 2.358599 3.384141 2.852614 3.453353 19 O 1.947457 1.421860 2.059224 2.395450 2.584588 20 O 1.295567 2.228995 2.516627 3.586772 3.895314 11 12 13 14 15 11 H 0.000000 12 C 2.154698 0.000000 13 H 2.476095 1.089466 0.000000 14 H 2.521279 1.088525 1.756134 0.000000 15 H 3.069976 1.091151 1.767609 1.760872 0.000000 16 O 2.733645 3.536449 3.051373 4.374087 4.148324 17 O 2.603004 4.180871 3.928488 4.846570 4.938202 18 H 2.388487 4.078957 4.071279 4.771563 4.743937 19 O 2.639481 3.764006 4.151270 4.545721 4.063274 20 O 3.855482 4.756584 4.964790 5.670974 4.904546 16 17 18 19 20 16 O 0.000000 17 O 1.423299 0.000000 18 H 1.924936 0.975087 0.000000 19 O 3.001097 2.772212 1.890410 0.000000 20 O 3.227224 3.161991 2.418609 1.397460 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 0.151106 1.946646 -1.093076 2 1 0 1.189335 2.181250 -0.852287 3 1 0 0.093039 1.697427 -2.150987 4 1 0 -0.453001 2.832158 -0.906170 5 6 0 -0.355521 0.792125 -0.280884 6 1 0 -1.498458 0.322667 -0.714971 7 6 0 0.236529 -0.619940 -0.549851 8 1 0 0.491330 -0.646702 -1.613762 9 6 0 1.404734 -1.069155 0.305652 10 1 0 1.604807 -2.112603 0.057263 11 1 0 1.121768 -1.036972 1.357556 12 6 0 2.656564 -0.229785 0.078660 13 1 0 2.522270 0.788387 0.442292 14 1 0 3.501222 -0.659401 0.614262 15 1 0 2.921216 -0.183956 -0.978916 16 8 0 -0.448240 1.175676 1.022773 17 8 0 -1.097681 0.226390 1.861140 18 1 0 -1.219119 -0.565408 1.305170 19 8 0 -0.872857 -1.477466 -0.314058 20 8 0 -1.935583 -0.866623 -0.985161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7509572 1.3905376 1.2367000 ********************************************************************** 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 -- -19.36075 -19.33716 -19.32533 -19.31118 -10.38243 Alpha occ. eigenvalues -- -10.37043 -10.30795 -10.30635 -10.29455 -1.27910 Alpha occ. eigenvalues -- -1.25447 -1.05726 -0.99714 -0.90688 -0.87554 Alpha occ. eigenvalues -- -0.80522 -0.74646 -0.71874 -0.65195 -0.62568 Alpha occ. eigenvalues -- -0.61201 -0.57627 -0.56083 -0.54401 -0.53944 Alpha occ. eigenvalues -- -0.52235 -0.51523 -0.49832 -0.49250 -0.47708 Alpha occ. eigenvalues -- -0.46994 -0.45105 -0.43612 -0.42538 -0.39305 Alpha occ. eigenvalues -- -0.35573 -0.31308 Alpha virt. eigenvalues -- 0.02524 0.03251 0.03797 0.04278 0.05376 Alpha virt. eigenvalues -- 0.05684 0.05810 0.05918 0.06961 0.07579 Alpha virt. eigenvalues -- 0.08219 0.08696 0.09836 0.10610 0.10807 Alpha virt. eigenvalues -- 0.11168 0.11481 0.11864 0.12168 0.12451 Alpha virt. eigenvalues -- 0.12694 0.13842 0.14205 0.14785 0.14923 Alpha virt. eigenvalues -- 0.15205 0.15834 0.16183 0.16441 0.17691 Alpha virt. eigenvalues -- 0.17938 0.19117 0.19490 0.19974 0.20784 Alpha virt. eigenvalues -- 0.21091 0.21400 0.21933 0.22202 0.22945 Alpha virt. eigenvalues -- 0.23716 0.24747 0.24871 0.25053 0.25544 Alpha virt. eigenvalues -- 0.25895 0.26362 0.27120 0.27178 0.27871 Alpha virt. eigenvalues -- 0.28246 0.28279 0.28901 0.29306 0.30077 Alpha virt. eigenvalues -- 0.30485 0.31545 0.31644 0.32000 0.33060 Alpha virt. eigenvalues -- 0.33463 0.34118 0.34214 0.34428 0.35188 Alpha virt. eigenvalues -- 0.35841 0.36456 0.36831 0.37332 0.37545 Alpha virt. eigenvalues -- 0.37918 0.38126 0.38659 0.39633 0.40002 Alpha virt. eigenvalues -- 0.40952 0.40962 0.41939 0.42138 0.42484 Alpha virt. eigenvalues -- 0.42970 0.43439 0.44315 0.44840 0.45409 Alpha virt. eigenvalues -- 0.45821 0.46501 0.47045 0.47328 0.48120 Alpha virt. eigenvalues -- 0.48460 0.48955 0.49444 0.49949 0.50442 Alpha virt. eigenvalues -- 0.51095 0.51373 0.51838 0.52243 0.53286 Alpha virt. eigenvalues -- 0.53989 0.54249 0.54898 0.55549 0.55913 Alpha virt. eigenvalues -- 0.56279 0.56733 0.56897 0.57995 0.58505 Alpha virt. eigenvalues -- 0.59363 0.59442 0.60880 0.61588 0.61911 Alpha virt. eigenvalues -- 0.62543 0.62711 0.64240 0.64715 0.65402 Alpha virt. eigenvalues -- 0.66033 0.66810 0.67303 0.67748 0.69420 Alpha virt. eigenvalues -- 0.69753 0.70984 0.71247 0.72630 0.72911 Alpha virt. eigenvalues -- 0.74472 0.74729 0.75592 0.76305 0.77048 Alpha virt. eigenvalues -- 0.77741 0.78467 0.79584 0.80076 0.80677 Alpha virt. eigenvalues -- 0.80811 0.81454 0.81977 0.82522 0.83776 Alpha virt. eigenvalues -- 0.84391 0.85074 0.85227 0.86173 0.86939 Alpha virt. eigenvalues -- 0.87035 0.87569 0.88920 0.89201 0.89729 Alpha virt. eigenvalues -- 0.89866 0.90459 0.91154 0.91877 0.92405 Alpha virt. eigenvalues -- 0.93313 0.94809 0.95160 0.95444 0.95662 Alpha virt. eigenvalues -- 0.96916 0.97478 0.98082 0.98603 0.99122 Alpha virt. eigenvalues -- 0.99502 1.00404 1.01252 1.02042 1.02365 Alpha virt. eigenvalues -- 1.02999 1.03455 1.04381 1.05543 1.05742 Alpha virt. eigenvalues -- 1.06628 1.07242 1.07880 1.08156 1.09191 Alpha virt. eigenvalues -- 1.09352 1.10087 1.11255 1.12241 1.12670 Alpha virt. eigenvalues -- 1.13455 1.14369 1.14996 1.16062 1.16406 Alpha virt. eigenvalues -- 1.17463 1.17673 1.18206 1.19795 1.20455 Alpha virt. eigenvalues -- 1.20735 1.21190 1.21977 1.23017 1.23450 Alpha virt. eigenvalues -- 1.23719 1.24770 1.25044 1.25657 1.25917 Alpha virt. eigenvalues -- 1.26995 1.28917 1.29632 1.31276 1.31649 Alpha virt. eigenvalues -- 1.32373 1.33258 1.34105 1.35466 1.36754 Alpha virt. eigenvalues -- 1.37165 1.37811 1.38899 1.39055 1.39983 Alpha virt. eigenvalues -- 1.40802 1.41201 1.41764 1.42508 1.43535 Alpha virt. eigenvalues -- 1.44573 1.45100 1.46359 1.47266 1.47664 Alpha virt. eigenvalues -- 1.49209 1.49434 1.49821 1.50816 1.50996 Alpha virt. eigenvalues -- 1.53014 1.53120 1.54397 1.54709 1.55519 Alpha virt. eigenvalues -- 1.55994 1.56975 1.58127 1.58447 1.58736 Alpha virt. eigenvalues -- 1.60212 1.60747 1.61342 1.61527 1.62001 Alpha virt. eigenvalues -- 1.63307 1.63581 1.64150 1.65068 1.65936 Alpha virt. eigenvalues -- 1.66864 1.67234 1.67772 1.69700 1.70134 Alpha virt. eigenvalues -- 1.70395 1.72104 1.72606 1.73016 1.73127 Alpha virt. eigenvalues -- 1.73548 1.75504 1.76675 1.77206 1.78328 Alpha virt. eigenvalues -- 1.79440 1.79919 1.80773 1.81593 1.83120 Alpha virt. eigenvalues -- 1.83350 1.83757 1.84613 1.86143 1.86941 Alpha virt. eigenvalues -- 1.87777 1.88063 1.89423 1.90411 1.91262 Alpha virt. eigenvalues -- 1.92058 1.93336 1.94224 1.95015 1.96651 Alpha virt. eigenvalues -- 1.97368 1.99227 1.99891 2.00961 2.01698 Alpha virt. eigenvalues -- 2.02890 2.04236 2.05712 2.07828 2.08905 Alpha virt. eigenvalues -- 2.08982 2.09609 2.10565 2.11329 2.11640 Alpha virt. eigenvalues -- 2.13136 2.14205 2.14855 2.15595 2.16826 Alpha virt. eigenvalues -- 2.17569 2.18607 2.19279 2.20007 2.22735 Alpha virt. eigenvalues -- 2.23539 2.24592 2.25740 2.27238 2.28714 Alpha virt. eigenvalues -- 2.29060 2.30141 2.31724 2.32113 2.34092 Alpha virt. eigenvalues -- 2.36001 2.36330 2.37289 2.38470 2.40338 Alpha virt. eigenvalues -- 2.41092 2.42690 2.43006 2.45333 2.47620 Alpha virt. eigenvalues -- 2.48786 2.49920 2.50613 2.52802 2.54312 Alpha virt. eigenvalues -- 2.55933 2.58368 2.59257 2.60795 2.61781 Alpha virt. eigenvalues -- 2.63372 2.65719 2.67193 2.67889 2.69030 Alpha virt. eigenvalues -- 2.70588 2.72353 2.73618 2.75784 2.77553 Alpha virt. eigenvalues -- 2.80381 2.82274 2.84765 2.85319 2.87286 Alpha virt. eigenvalues -- 2.88020 2.91743 2.92974 2.94674 2.96338 Alpha virt. eigenvalues -- 2.99335 3.00209 3.01641 3.03362 3.04834 Alpha virt. eigenvalues -- 3.05643 3.07569 3.10041 3.12427 3.12703 Alpha virt. eigenvalues -- 3.14271 3.18828 3.19924 3.21161 3.22775 Alpha virt. eigenvalues -- 3.24094 3.24862 3.26095 3.26427 3.29581 Alpha virt. eigenvalues -- 3.31384 3.32875 3.33706 3.34637 3.36445 Alpha virt. eigenvalues -- 3.36742 3.38660 3.39975 3.41993 3.42492 Alpha virt. eigenvalues -- 3.42986 3.44514 3.46202 3.48419 3.49397 Alpha virt. eigenvalues -- 3.50994 3.52275 3.52922 3.53489 3.54732 Alpha virt. eigenvalues -- 3.56339 3.58152 3.59098 3.60845 3.61733 Alpha virt. eigenvalues -- 3.63902 3.65276 3.66677 3.67554 3.68759 Alpha virt. eigenvalues -- 3.70618 3.71147 3.73777 3.74421 3.75222 Alpha virt. eigenvalues -- 3.76457 3.77023 3.78088 3.79044 3.79791 Alpha virt. eigenvalues -- 3.80945 3.82524 3.85012 3.85872 3.87412 Alpha virt. eigenvalues -- 3.88282 3.90878 3.91817 3.93948 3.95179 Alpha virt. eigenvalues -- 3.96242 3.97216 3.98099 3.98730 4.01032 Alpha virt. eigenvalues -- 4.02083 4.03093 4.04665 4.05588 4.07432 Alpha virt. eigenvalues -- 4.08632 4.09933 4.11933 4.12254 4.13301 Alpha virt. eigenvalues -- 4.15128 4.17004 4.18236 4.20021 4.21572 Alpha virt. eigenvalues -- 4.23117 4.23876 4.27178 4.27713 4.28568 Alpha virt. eigenvalues -- 4.31237 4.31863 4.32573 4.33728 4.36045 Alpha virt. eigenvalues -- 4.36648 4.37847 4.39077 4.40505 4.43154 Alpha virt. eigenvalues -- 4.45372 4.46388 4.47257 4.48144 4.49590 Alpha virt. eigenvalues -- 4.52339 4.52830 4.54806 4.55837 4.58094 Alpha virt. eigenvalues -- 4.61286 4.62455 4.62833 4.64232 4.66129 Alpha virt. eigenvalues -- 4.66761 4.69619 4.70672 4.71741 4.73979 Alpha virt. eigenvalues -- 4.75234 4.75980 4.78035 4.78973 4.79519 Alpha virt. eigenvalues -- 4.82799 4.84914 4.85524 4.88331 4.90405 Alpha virt. eigenvalues -- 4.91862 4.93350 4.94258 4.96413 4.97465 Alpha virt. eigenvalues -- 4.98453 4.99872 5.01622 5.04155 5.04369 Alpha virt. eigenvalues -- 5.05644 5.07534 5.09027 5.10213 5.11462 Alpha virt. eigenvalues -- 5.13834 5.14513 5.16545 5.19794 5.20132 Alpha virt. eigenvalues -- 5.21968 5.23198 5.24294 5.25728 5.28511 Alpha virt. eigenvalues -- 5.29788 5.32390 5.33087 5.34118 5.36350 Alpha virt. eigenvalues -- 5.40232 5.40772 5.42157 5.43405 5.44734 Alpha virt. eigenvalues -- 5.47869 5.49875 5.52530 5.54699 5.59097 Alpha virt. eigenvalues -- 5.62492 5.63903 5.65848 5.67858 5.76176 Alpha virt. eigenvalues -- 5.78815 5.80796 5.83533 5.89625 5.90854 Alpha virt. eigenvalues -- 5.92393 5.93516 5.94555 5.98208 5.99816 Alpha virt. eigenvalues -- 6.01781 6.05604 6.10550 6.11913 6.14728 Alpha virt. eigenvalues -- 6.18729 6.19936 6.24900 6.28864 6.31929 Alpha virt. eigenvalues -- 6.36069 6.45879 6.47401 6.51132 6.52617 Alpha virt. eigenvalues -- 6.55482 6.56944 6.59403 6.60348 6.62050 Alpha virt. eigenvalues -- 6.63904 6.66039 6.67340 6.69537 6.71569 Alpha virt. eigenvalues -- 6.73843 6.75408 6.77956 6.79596 6.88521 Alpha virt. eigenvalues -- 6.90956 6.94009 6.94307 6.96224 6.97026 Alpha virt. eigenvalues -- 6.98983 7.02909 7.06593 7.07257 7.08668 Alpha virt. eigenvalues -- 7.11477 7.14174 7.16174 7.17392 7.28518 Alpha virt. eigenvalues -- 7.29823 7.32078 7.41545 7.43045 7.46292 Alpha virt. eigenvalues -- 7.49987 7.55208 7.61110 7.61779 7.67149 Alpha virt. eigenvalues -- 7.91294 8.00535 8.01300 8.19523 8.42367 Alpha virt. eigenvalues -- 8.50266 14.35049 15.30453 15.57588 15.71355 Alpha virt. eigenvalues -- 17.22956 17.44812 18.24543 18.58956 19.28379 Beta occ. eigenvalues -- -19.35660 -19.33578 -19.32456 -19.30033 -10.37703 Beta occ. eigenvalues -- -10.36999 -10.30819 -10.30627 -10.29454 -1.27162 Beta occ. eigenvalues -- -1.24375 -1.05112 -0.97936 -0.89969 -0.87017 Beta occ. eigenvalues -- -0.80034 -0.74100 -0.71624 -0.63580 -0.61550 Beta occ. eigenvalues -- -0.60074 -0.57163 -0.55562 -0.53536 -0.52850 Beta occ. eigenvalues -- -0.51737 -0.50957 -0.49569 -0.48402 -0.47292 Beta occ. eigenvalues -- -0.46007 -0.44803 -0.42306 -0.41509 -0.36307 Beta occ. eigenvalues -- -0.33878 Beta virt. eigenvalues -- -0.06433 0.02578 0.03303 0.03852 0.04320 Beta virt. eigenvalues -- 0.05443 0.05769 0.05852 0.06000 0.07037 Beta virt. eigenvalues -- 0.07714 0.08322 0.08918 0.09921 0.10708 Beta virt. eigenvalues -- 0.10860 0.11276 0.11576 0.11982 0.12320 Beta virt. eigenvalues -- 0.12551 0.12842 0.14052 0.14296 0.14823 Beta virt. eigenvalues -- 0.15081 0.15268 0.15924 0.16303 0.16541 Beta virt. eigenvalues -- 0.17767 0.18149 0.19223 0.19591 0.20064 Beta virt. eigenvalues -- 0.20933 0.21224 0.21668 0.22154 0.22292 Beta virt. eigenvalues -- 0.23102 0.23881 0.25000 0.25115 0.25419 Beta virt. eigenvalues -- 0.25632 0.25979 0.26461 0.27235 0.27487 Beta virt. eigenvalues -- 0.28025 0.28384 0.28545 0.29018 0.29505 Beta virt. eigenvalues -- 0.30310 0.30530 0.31608 0.31708 0.32074 Beta virt. eigenvalues -- 0.33170 0.33611 0.34208 0.34387 0.34624 Beta virt. eigenvalues -- 0.35378 0.35929 0.36582 0.36944 0.37408 Beta virt. eigenvalues -- 0.37651 0.38030 0.38226 0.38839 0.39755 Beta virt. eigenvalues -- 0.40157 0.41001 0.41206 0.42051 0.42212 Beta virt. eigenvalues -- 0.42658 0.43087 0.43538 0.44428 0.44996 Beta virt. eigenvalues -- 0.45561 0.45937 0.46671 0.47119 0.47449 Beta virt. eigenvalues -- 0.48215 0.48552 0.49021 0.49591 0.50049 Beta virt. eigenvalues -- 0.50492 0.51246 0.51465 0.51946 0.52377 Beta virt. eigenvalues -- 0.53348 0.54083 0.54347 0.54974 0.55600 Beta virt. eigenvalues -- 0.56006 0.56364 0.56904 0.56978 0.58147 Beta virt. eigenvalues -- 0.58551 0.59449 0.59520 0.60959 0.61677 Beta virt. eigenvalues -- 0.61987 0.62721 0.62846 0.64323 0.64806 Beta virt. eigenvalues -- 0.65496 0.66088 0.66909 0.67373 0.67830 Beta virt. eigenvalues -- 0.69463 0.69826 0.71080 0.71376 0.72692 Beta virt. eigenvalues -- 0.73041 0.74542 0.74826 0.75691 0.76389 Beta virt. eigenvalues -- 0.77177 0.77893 0.78557 0.79763 0.80152 Beta virt. eigenvalues -- 0.80746 0.80870 0.81531 0.82027 0.82635 Beta virt. eigenvalues -- 0.83820 0.84502 0.85134 0.85313 0.86251 Beta virt. eigenvalues -- 0.86983 0.87116 0.87632 0.89054 0.89259 Beta virt. eigenvalues -- 0.89767 0.89957 0.90539 0.91307 0.91975 Beta virt. eigenvalues -- 0.92505 0.93370 0.94890 0.95288 0.95560 Beta virt. eigenvalues -- 0.95797 0.97069 0.97548 0.98291 0.98778 Beta virt. eigenvalues -- 0.99231 0.99589 1.00492 1.01386 1.02121 Beta virt. eigenvalues -- 1.02440 1.03165 1.03494 1.04500 1.05638 Beta virt. eigenvalues -- 1.05831 1.06661 1.07368 1.07949 1.08212 Beta virt. eigenvalues -- 1.09225 1.09588 1.10150 1.11313 1.12309 Beta virt. eigenvalues -- 1.12713 1.13556 1.14436 1.15096 1.16115 Beta virt. eigenvalues -- 1.16485 1.17544 1.17880 1.18247 1.19841 Beta virt. eigenvalues -- 1.20507 1.20929 1.21247 1.22065 1.23081 Beta virt. eigenvalues -- 1.23490 1.23812 1.24860 1.25110 1.25692 Beta virt. eigenvalues -- 1.25988 1.27013 1.29037 1.29745 1.31318 Beta virt. eigenvalues -- 1.31713 1.32511 1.33356 1.34201 1.35540 Beta virt. eigenvalues -- 1.36845 1.37306 1.37887 1.38987 1.39178 Beta virt. eigenvalues -- 1.40108 1.40900 1.41402 1.41846 1.42560 Beta virt. eigenvalues -- 1.43678 1.44689 1.45181 1.46462 1.47339 Beta virt. eigenvalues -- 1.47775 1.49275 1.49586 1.49873 1.50959 Beta virt. eigenvalues -- 1.51082 1.53121 1.53192 1.54504 1.54810 Beta virt. eigenvalues -- 1.55577 1.56085 1.57118 1.58258 1.58667 Beta virt. eigenvalues -- 1.58842 1.60350 1.60824 1.61439 1.61669 Beta virt. eigenvalues -- 1.62142 1.63382 1.63672 1.64259 1.65165 Beta virt. eigenvalues -- 1.66010 1.67055 1.67337 1.67916 1.69878 Beta virt. eigenvalues -- 1.70234 1.70588 1.72234 1.72856 1.73091 Beta virt. eigenvalues -- 1.73255 1.73629 1.75629 1.76796 1.77391 Beta virt. eigenvalues -- 1.78512 1.79548 1.80053 1.80879 1.81780 Beta virt. eigenvalues -- 1.83340 1.83556 1.84026 1.84700 1.86246 Beta virt. eigenvalues -- 1.87074 1.87967 1.88363 1.89520 1.90629 Beta virt. eigenvalues -- 1.91368 1.92217 1.93515 1.94328 1.95206 Beta virt. eigenvalues -- 1.96787 1.97473 1.99318 2.00019 2.01063 Beta virt. eigenvalues -- 2.01949 2.03095 2.04397 2.06079 2.08070 Beta virt. eigenvalues -- 2.09080 2.09139 2.09741 2.10736 2.11475 Beta virt. eigenvalues -- 2.11824 2.13299 2.14322 2.14966 2.15739 Beta virt. eigenvalues -- 2.17039 2.17744 2.18716 2.19447 2.20423 Beta virt. eigenvalues -- 2.22887 2.23741 2.24796 2.25922 2.27408 Beta virt. eigenvalues -- 2.28817 2.29285 2.30295 2.31945 2.32364 Beta virt. eigenvalues -- 2.34415 2.36337 2.36552 2.37670 2.38683 Beta virt. eigenvalues -- 2.40640 2.41358 2.42949 2.43193 2.45622 Beta virt. eigenvalues -- 2.47836 2.49112 2.50194 2.50888 2.53113 Beta virt. eigenvalues -- 2.54573 2.56232 2.58739 2.59460 2.61039 Beta virt. eigenvalues -- 2.62067 2.63695 2.66096 2.67506 2.68187 Beta virt. eigenvalues -- 2.69309 2.70795 2.72532 2.73913 2.75996 Beta virt. eigenvalues -- 2.77877 2.80655 2.82450 2.85168 2.85741 Beta virt. eigenvalues -- 2.87511 2.88215 2.92151 2.93328 2.94891 Beta virt. eigenvalues -- 2.96651 2.99569 3.00484 3.02091 3.03779 Beta virt. eigenvalues -- 3.05098 3.05843 3.07803 3.10305 3.12654 Beta virt. eigenvalues -- 3.12920 3.14665 3.19094 3.20169 3.21362 Beta virt. eigenvalues -- 3.22992 3.24354 3.25254 3.26305 3.26878 Beta virt. eigenvalues -- 3.29747 3.31621 3.33108 3.33994 3.34899 Beta virt. eigenvalues -- 3.36676 3.37018 3.38914 3.40421 3.42105 Beta virt. eigenvalues -- 3.42780 3.43240 3.44890 3.46554 3.48634 Beta virt. eigenvalues -- 3.49560 3.51160 3.52409 3.53200 3.53721 Beta virt. eigenvalues -- 3.54899 3.56540 3.58280 3.59378 3.61034 Beta virt. eigenvalues -- 3.61899 3.64191 3.65455 3.66845 3.67755 Beta virt. eigenvalues -- 3.69000 3.70788 3.71273 3.73957 3.74630 Beta virt. eigenvalues -- 3.75497 3.76579 3.77242 3.78244 3.79423 Beta virt. eigenvalues -- 3.80188 3.81141 3.82792 3.85467 3.86144 Beta virt. eigenvalues -- 3.87672 3.88514 3.91129 3.92058 3.94282 Beta virt. eigenvalues -- 3.95467 3.96525 3.97546 3.98588 3.99092 Beta virt. eigenvalues -- 4.01235 4.02389 4.03208 4.04859 4.05957 Beta virt. eigenvalues -- 4.07812 4.09058 4.10142 4.12213 4.12532 Beta virt. eigenvalues -- 4.13498 4.15403 4.17250 4.18418 4.20326 Beta virt. eigenvalues -- 4.21805 4.23344 4.24116 4.27415 4.27923 Beta virt. eigenvalues -- 4.29074 4.31421 4.32041 4.32759 4.34067 Beta virt. eigenvalues -- 4.36500 4.37051 4.38096 4.39448 4.40760 Beta virt. eigenvalues -- 4.43404 4.45494 4.46590 4.47590 4.48448 Beta virt. eigenvalues -- 4.49964 4.52589 4.53055 4.55077 4.56144 Beta virt. eigenvalues -- 4.58338 4.61458 4.62860 4.63040 4.64377 Beta virt. eigenvalues -- 4.66383 4.66930 4.69737 4.70832 4.72033 Beta virt. eigenvalues -- 4.74174 4.75464 4.76280 4.78337 4.79110 Beta virt. eigenvalues -- 4.79728 4.83104 4.85131 4.85670 4.88673 Beta virt. eigenvalues -- 4.90590 4.92090 4.93516 4.94396 4.96550 Beta virt. eigenvalues -- 4.97643 4.98560 5.00016 5.01825 5.04282 Beta virt. eigenvalues -- 5.04577 5.05831 5.07713 5.09356 5.10320 Beta virt. eigenvalues -- 5.11654 5.14007 5.14655 5.16649 5.19926 Beta virt. eigenvalues -- 5.20297 5.22136 5.23472 5.24461 5.25935 Beta virt. eigenvalues -- 5.28629 5.30006 5.32576 5.33222 5.34236 Beta virt. eigenvalues -- 5.36529 5.40373 5.40984 5.42259 5.43474 Beta virt. eigenvalues -- 5.45090 5.47972 5.50049 5.52647 5.54843 Beta virt. eigenvalues -- 5.59234 5.62979 5.64188 5.66062 5.67941 Beta virt. eigenvalues -- 5.76653 5.79203 5.81018 5.83710 5.89803 Beta virt. eigenvalues -- 5.91745 5.92481 5.93660 5.94759 5.98279 Beta virt. eigenvalues -- 6.00066 6.01832 6.05984 6.10728 6.12093 Beta virt. eigenvalues -- 6.15088 6.19288 6.20601 6.25614 6.29016 Beta virt. eigenvalues -- 6.32508 6.36976 6.46673 6.47562 6.51303 Beta virt. eigenvalues -- 6.53107 6.55792 6.57158 6.59680 6.61179 Beta virt. eigenvalues -- 6.63356 6.64456 6.66717 6.68004 6.69909 Beta virt. eigenvalues -- 6.72550 6.74477 6.76178 6.78492 6.80648 Beta virt. eigenvalues -- 6.89383 6.91634 6.94724 6.95655 6.96766 Beta virt. eigenvalues -- 6.97906 6.99499 7.04054 7.07288 7.08230 Beta virt. eigenvalues -- 7.09899 7.13095 7.14977 7.17425 7.18250 Beta virt. eigenvalues -- 7.29639 7.30790 7.33069 7.42031 7.43848 Beta virt. eigenvalues -- 7.46950 7.51057 7.56707 7.61652 7.62222 Beta virt. eigenvalues -- 7.68792 7.92079 8.01378 8.02503 8.19772 Beta virt. eigenvalues -- 8.42917 8.50539 14.36404 15.31028 15.57725 Beta virt. eigenvalues -- 15.71604 17.23303 17.44832 18.24726 18.59083 Beta virt. eigenvalues -- 19.28638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.845602 0.362194 0.492802 0.491103 -0.713150 -0.235070 2 H 0.362194 0.461048 -0.031180 -0.016754 -0.014690 0.000722 3 H 0.492802 -0.031180 0.407669 0.009348 -0.046897 -0.025989 4 H 0.491103 -0.016754 0.009348 0.395267 -0.085763 -0.015810 5 C -0.713150 -0.014690 -0.046897 -0.085763 6.691786 0.167259 6 H -0.235070 0.000722 -0.025989 -0.015810 0.167259 0.597573 7 C -0.095579 -0.061107 -0.010599 0.006057 -0.135977 0.002913 8 H 0.005481 0.007042 -0.011227 0.001662 -0.133052 -0.019548 9 C -0.068757 0.013954 -0.007938 -0.003319 0.073815 0.026937 10 H 0.003527 0.001293 -0.001085 0.000565 -0.005688 0.005831 11 H -0.007426 0.002528 -0.000285 -0.000905 -0.033123 -0.001478 12 C 0.021293 0.001168 0.005470 0.002383 -0.044123 -0.003431 13 H -0.009365 -0.010184 0.000730 0.000764 -0.035348 0.000756 14 H -0.001090 0.002443 -0.000108 0.000053 0.009836 0.000903 15 H 0.002023 -0.011565 0.002907 0.000118 -0.011043 -0.000813 16 O 0.067251 0.001779 0.000477 0.019976 -0.387260 -0.095145 17 O -0.007505 -0.007670 0.003249 -0.003252 -0.103141 0.049260 18 H 0.031564 0.002537 0.000629 0.000023 0.008926 -0.021675 19 O -0.011086 -0.002420 0.006055 -0.003108 0.084936 -0.011200 20 O 0.016566 0.002439 -0.005199 0.002215 -0.145506 0.066734 7 8 9 10 11 12 1 C -0.095579 0.005481 -0.068757 0.003527 -0.007426 0.021293 2 H -0.061107 0.007042 0.013954 0.001293 0.002528 0.001168 3 H -0.010599 -0.011227 -0.007938 -0.001085 -0.000285 0.005470 4 H 0.006057 0.001662 -0.003319 0.000565 -0.000905 0.002383 5 C -0.135977 -0.133052 0.073815 -0.005688 -0.033123 -0.044123 6 H 0.002913 -0.019548 0.026937 0.005831 -0.001478 -0.003431 7 C 6.207456 0.171729 -0.259610 -0.080074 -0.091166 0.082187 8 H 0.171729 0.673395 -0.074403 -0.027229 0.016131 0.011963 9 C -0.259610 -0.074403 5.802225 0.500386 0.437191 -0.071671 10 H -0.080074 -0.027229 0.500386 0.552578 -0.064938 -0.090533 11 H -0.091166 0.016131 0.437191 -0.064938 0.565131 -0.010279 12 C 0.082187 0.011963 -0.071671 -0.090533 -0.010279 5.890229 13 H -0.025761 -0.001255 0.065526 0.018012 -0.020614 0.259581 14 H 0.002780 -0.001057 -0.077231 -0.002877 -0.015737 0.506965 15 H 0.009328 -0.011181 0.015327 -0.007978 0.003060 0.366903 16 O -0.007526 0.008284 0.029090 0.005775 -0.005098 0.016434 17 O 0.002804 -0.004361 -0.019609 0.000485 -0.013542 -0.000184 18 H -0.027227 -0.000020 0.009374 0.003143 -0.022567 -0.000902 19 O -0.226224 -0.113439 0.048813 -0.007910 0.020670 0.008504 20 O -0.037503 -0.019127 -0.017096 0.003802 -0.003587 -0.004170 13 14 15 16 17 18 1 C -0.009365 -0.001090 0.002023 0.067251 -0.007505 0.031564 2 H -0.010184 0.002443 -0.011565 0.001779 -0.007670 0.002537 3 H 0.000730 -0.000108 0.002907 0.000477 0.003249 0.000629 4 H 0.000764 0.000053 0.000118 0.019976 -0.003252 0.000023 5 C -0.035348 0.009836 -0.011043 -0.387260 -0.103141 0.008926 6 H 0.000756 0.000903 -0.000813 -0.095145 0.049260 -0.021675 7 C -0.025761 0.002780 0.009328 -0.007526 0.002804 -0.027227 8 H -0.001255 -0.001057 -0.011181 0.008284 -0.004361 -0.000020 9 C 0.065526 -0.077231 0.015327 0.029090 -0.019609 0.009374 10 H 0.018012 -0.002877 -0.007978 0.005775 0.000485 0.003143 11 H -0.020614 -0.015737 0.003060 -0.005098 -0.013542 -0.022567 12 C 0.259581 0.506965 0.366903 0.016434 -0.000184 -0.000902 13 H 0.449417 -0.042459 0.010587 0.039914 0.002794 -0.000192 14 H -0.042459 0.461842 -0.023934 -0.000671 -0.000712 -0.000245 15 H 0.010587 -0.023934 0.399894 0.003312 0.000381 -0.000394 16 O 0.039914 -0.000671 0.003312 9.041664 -0.278445 0.022731 17 O 0.002794 -0.000712 0.000381 -0.278445 8.824174 0.069067 18 H -0.000192 -0.000245 -0.000394 0.022731 0.069067 0.583808 19 O 0.003522 -0.001641 0.001956 0.039365 -0.032172 0.002581 20 O -0.001474 0.000387 -0.000432 0.009036 0.004118 0.011199 19 20 1 C -0.011086 0.016566 2 H -0.002420 0.002439 3 H 0.006055 -0.005199 4 H -0.003108 0.002215 5 C 0.084936 -0.145506 6 H -0.011200 0.066734 7 C -0.226224 -0.037503 8 H -0.113439 -0.019127 9 C 0.048813 -0.017096 10 H -0.007910 0.003802 11 H 0.020670 -0.003587 12 C 0.008504 -0.004170 13 H 0.003522 -0.001474 14 H -0.001641 0.000387 15 H 0.001956 -0.000432 16 O 0.039365 0.009036 17 O -0.032172 0.004118 18 H 0.002581 0.011199 19 O 8.959304 -0.213197 20 O -0.213197 8.865130 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.043915 -0.000359 -0.004938 0.025452 -0.148866 -0.016326 2 H -0.000359 0.010717 0.002176 -0.002248 0.003456 -0.000861 3 H -0.004938 0.002176 -0.001270 -0.001211 0.005281 0.000320 4 H 0.025452 -0.002248 -0.001211 0.016287 -0.043547 -0.001415 5 C -0.148866 0.003456 0.005281 -0.043547 0.752624 0.077551 6 H -0.016326 -0.000861 0.000320 -0.001415 0.077551 -0.055779 7 C 0.009814 0.000726 0.001391 0.000463 0.016135 0.006651 8 H 0.012909 0.000669 -0.000878 0.001240 -0.022591 -0.010246 9 C 0.003568 0.000033 -0.000610 0.000282 -0.011687 -0.006084 10 H 0.000571 0.000051 -0.000118 0.000060 -0.000772 0.000229 11 H 0.000212 0.000280 -0.000149 0.000033 -0.000654 -0.001674 12 C 0.001874 -0.001106 -0.000219 0.000700 -0.005942 0.000295 13 H -0.002602 0.000404 0.000377 -0.000703 0.005272 0.000595 14 H -0.000021 -0.000235 -0.000055 0.000069 -0.000648 -0.000068 15 H 0.000387 0.000268 0.000067 0.000067 -0.000657 -0.000007 16 O 0.021902 0.000789 -0.000016 0.005960 -0.095307 -0.005898 17 O 0.002542 0.000361 -0.000203 0.000280 0.000254 -0.001567 18 H 0.003866 0.000301 -0.000207 0.000449 -0.013253 -0.000172 19 O -0.005527 -0.000116 -0.000085 -0.000709 0.015148 0.005914 20 O 0.023820 0.001373 0.000138 0.002593 -0.104286 -0.068493 7 8 9 10 11 12 1 C 0.009814 0.012909 0.003568 0.000571 0.000212 0.001874 2 H 0.000726 0.000669 0.000033 0.000051 0.000280 -0.001106 3 H 0.001391 -0.000878 -0.000610 -0.000118 -0.000149 -0.000219 4 H 0.000463 0.001240 0.000282 0.000060 0.000033 0.000700 5 C 0.016135 -0.022591 -0.011687 -0.000772 -0.000654 -0.005942 6 H 0.006651 -0.010246 -0.006084 0.000229 -0.001674 0.000295 7 C 0.059811 -0.024025 -0.010576 -0.012894 0.005574 0.008937 8 H -0.024025 0.021820 0.006066 0.000812 0.001702 -0.002407 9 C -0.010576 0.006066 0.016104 0.007949 -0.003561 -0.003604 10 H -0.012894 0.000812 0.007949 0.008415 -0.001305 -0.000782 11 H 0.005574 0.001702 -0.003561 -0.001305 -0.003191 0.000901 12 C 0.008937 -0.002407 -0.003604 -0.000782 0.000901 0.002404 13 H 0.003468 -0.002661 -0.002884 -0.000490 -0.001689 -0.000413 14 H 0.000327 -0.000034 -0.000108 0.000117 0.000151 -0.001261 15 H 0.000684 -0.000436 -0.001313 -0.000596 -0.000153 0.001749 16 O 0.002068 0.000866 -0.000470 -0.000921 -0.000839 -0.000588 17 O -0.003467 0.000945 0.001938 0.000775 0.000157 0.000395 18 H -0.003424 0.001411 0.002841 0.000560 0.000792 0.000062 19 O -0.006463 -0.002833 0.001900 0.002597 -0.001606 -0.000288 20 O -0.002519 0.015909 0.004836 -0.000337 0.001884 0.000056 13 14 15 16 17 18 1 C -0.002602 -0.000021 0.000387 0.021902 0.002542 0.003866 2 H 0.000404 -0.000235 0.000268 0.000789 0.000361 0.000301 3 H 0.000377 -0.000055 0.000067 -0.000016 -0.000203 -0.000207 4 H -0.000703 0.000069 0.000067 0.005960 0.000280 0.000449 5 C 0.005272 -0.000648 -0.000657 -0.095307 0.000254 -0.013253 6 H 0.000595 -0.000068 -0.000007 -0.005898 -0.001567 -0.000172 7 C 0.003468 0.000327 0.000684 0.002068 -0.003467 -0.003424 8 H -0.002661 -0.000034 -0.000436 0.000866 0.000945 0.001411 9 C -0.002884 -0.000108 -0.001313 -0.000470 0.001938 0.002841 10 H -0.000490 0.000117 -0.000596 -0.000921 0.000775 0.000560 11 H -0.001689 0.000151 -0.000153 -0.000839 0.000157 0.000792 12 C -0.000413 -0.001261 0.001749 -0.000588 0.000395 0.000062 13 H 0.002036 0.001062 -0.000238 0.001037 -0.000597 -0.000511 14 H 0.001062 -0.001018 0.001241 0.000093 -0.000020 0.000031 15 H -0.000238 0.001241 -0.002104 0.000059 0.000009 -0.000003 16 O 0.001037 0.000093 0.000059 0.215990 -0.016451 -0.002783 17 O -0.000597 -0.000020 0.000009 -0.016451 0.035548 0.004805 18 H -0.000511 0.000031 -0.000003 -0.002783 0.004805 -0.000811 19 O 0.000242 -0.000075 0.000050 -0.000434 -0.002198 -0.002142 20 O -0.001098 0.000090 0.000020 0.010358 0.000188 0.005747 19 20 1 C -0.005527 0.023820 2 H -0.000116 0.001373 3 H -0.000085 0.000138 4 H -0.000709 0.002593 5 C 0.015148 -0.104286 6 H 0.005914 -0.068493 7 C -0.006463 -0.002519 8 H -0.002833 0.015909 9 C 0.001900 0.004836 10 H 0.002597 -0.000337 11 H -0.001606 0.001884 12 C -0.000288 0.000056 13 H 0.000242 -0.001098 14 H -0.000075 0.000090 15 H 0.000050 0.000020 16 O -0.000434 0.010358 17 O -0.002198 0.000188 18 H -0.002142 0.005747 19 O 0.061099 -0.035085 20 O -0.035085 0.559079 Mulliken charges and spin densities: 1 2 1 C -1.190378 -0.027807 2 H 0.296424 0.016678 3 H 0.211169 -0.000210 4 H 0.199377 0.004102 5 C 0.858204 0.427511 6 H 0.511271 -0.077036 7 C 0.573100 0.052681 8 H 0.520214 -0.001761 9 C -0.423003 0.004620 10 H 0.192914 0.003922 11 H 0.246033 -0.003136 12 C -0.947787 0.000765 13 H 0.295050 0.000609 14 H 0.182552 -0.000362 15 H 0.251544 -0.000905 16 O -0.530943 0.135416 17 O -0.485741 0.023693 18 H 0.327641 -0.002442 19 O -0.553310 0.029390 20 O -0.534332 0.414272 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.483408 -0.007237 5 C 0.858204 0.427511 7 C 1.093314 0.050920 9 C 0.015944 0.005407 12 C -0.218640 0.000106 16 O -0.530943 0.135416 17 O -0.158100 0.021251 19 O -0.553310 0.029390 20 O -0.023061 0.337237 Electronic spatial extent (au): = 1206.3100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3233 Y= 1.0038 Z= -1.5257 Tot= 3.7920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3957 YY= -54.7873 ZZ= -57.7253 XY= -3.1322 XZ= -0.8247 YZ= -4.9911 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7596 YY= 1.8488 ZZ= -1.0892 XY= -3.1322 XZ= -0.8247 YZ= -4.9911 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9416 YYY= 4.2369 ZZZ= -2.9642 XYY= -0.2198 XXY= 1.4377 XXZ= 6.3223 XZZ= 1.5207 YZZ= -2.9836 YYZ= 0.4288 XYZ= 5.5367 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -707.4093 YYYY= -466.4506 ZZZZ= -359.0959 XXXY= -8.4409 XXXZ= -2.5495 YYYX= -3.0820 YYYZ= 1.8371 ZZZX= -0.6907 ZZZY= 0.0695 XXYY= -194.6222 XXZZ= -179.7628 YYZZ= -137.1240 XXYZ= -7.6281 YYXZ= -2.4296 ZZXY= 2.4258 N-N= 5.228676892468D+02 E-N=-2.211984528876D+03 KE= 4.949745705415D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00847 -9.52189 -3.39765 -3.17616 2 H(1) 0.01193 53.31701 19.02483 17.78464 3 H(1) 0.00151 6.73255 2.40234 2.24574 4 H(1) 0.00384 17.15875 6.12267 5.72354 5 C(13) 0.03734 41.97926 14.97924 14.00277 6 H(1) -0.00950 -42.44762 -15.14636 -14.15900 7 C(13) -0.01411 -15.86569 -5.66127 -5.29222 8 H(1) 0.00162 7.22507 2.57808 2.41002 9 C(13) 0.00206 2.31104 0.82464 0.77088 10 H(1) 0.00205 9.17440 3.27365 3.06025 11 H(1) -0.00022 -0.96219 -0.34333 -0.32095 12 C(13) -0.00018 -0.20428 -0.07289 -0.06814 13 H(1) -0.00004 -0.17579 -0.06273 -0.05864 14 H(1) -0.00009 -0.40462 -0.14438 -0.13497 15 H(1) -0.00002 -0.10097 -0.03603 -0.03368 16 O(17) 0.02275 -13.79280 -4.92161 -4.60078 17 O(17) 0.00746 -4.52212 -1.61360 -1.50842 18 H(1) -0.00079 -3.51168 -1.25305 -1.17137 19 O(17) 0.04597 -27.86776 -9.94391 -9.29569 20 O(17) 0.04327 -26.23180 -9.36016 -8.74999 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004741 0.001727 -0.006468 2 Atom 0.002796 0.000541 -0.003337 3 Atom -0.003655 -0.001479 0.005133 4 Atom -0.006260 0.009696 -0.003436 5 Atom 0.483058 -0.264291 -0.218767 6 Atom 0.021155 0.045659 -0.066814 7 Atom -0.039075 0.086615 -0.047539 8 Atom 0.000556 -0.002574 0.002018 9 Atom 0.003661 0.000320 -0.003981 10 Atom 0.001519 0.000925 -0.002444 11 Atom 0.000039 -0.000164 0.000125 12 Atom 0.004585 -0.001514 -0.003070 13 Atom 0.005584 -0.002914 -0.002670 14 Atom 0.002405 -0.001092 -0.001313 15 Atom 0.003820 -0.001753 -0.002067 16 Atom 0.471899 -0.263655 -0.208243 17 Atom 0.174653 -0.084319 -0.090334 18 Atom -0.008284 0.000918 0.007366 19 Atom -0.121113 0.051835 0.069277 20 Atom -0.856594 1.373238 -0.516644 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009760 -0.001234 -0.004228 2 Atom 0.006167 -0.002075 -0.002535 3 Atom 0.002969 -0.004492 -0.006611 4 Atom 0.001584 -0.000099 -0.004168 5 Atom -0.002336 0.186467 -0.004336 6 Atom 0.102307 0.047617 0.042659 7 Atom 0.003488 0.005435 0.016969 8 Atom -0.002519 -0.007021 0.004220 9 Atom -0.009545 0.007282 -0.006401 10 Atom -0.003264 0.001442 0.000062 11 Atom -0.003794 0.003909 -0.002413 12 Atom -0.000966 0.000671 -0.000465 13 Atom 0.000537 0.001776 0.000232 14 Atom -0.000824 0.000837 -0.000102 15 Atom -0.000824 -0.001265 0.000313 16 Atom -0.307006 0.398010 -0.150118 17 Atom -0.049234 -0.070359 0.046620 18 Atom 0.007821 0.001936 0.001782 19 Atom -0.073313 -0.120711 0.222355 20 Atom 0.403843 0.173712 0.986269 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0093 -1.245 -0.444 -0.415 -0.3443 0.5870 0.7327 1 C(13) Bbb -0.0045 -0.606 -0.216 -0.202 0.5874 -0.4742 0.6559 Bcc 0.0138 1.851 0.660 0.617 0.7324 0.6562 -0.1816 Baa -0.0050 -2.683 -0.957 -0.895 -0.4139 0.7148 0.5637 2 H(1) Bbb -0.0038 -2.009 -0.717 -0.670 0.5376 -0.3078 0.7850 Bcc 0.0088 4.691 1.674 1.565 0.7346 0.6279 -0.2569 Baa -0.0057 -3.063 -1.093 -1.022 0.7113 -0.6914 -0.1264 3 H(1) Bbb -0.0054 -2.898 -1.034 -0.967 0.6145 0.5244 0.5894 Bcc 0.0112 5.961 2.127 1.988 -0.3412 -0.4970 0.7979 Baa -0.0065 -3.449 -1.231 -1.150 0.9785 -0.1359 -0.1551 4 H(1) Bbb -0.0046 -2.444 -0.872 -0.815 0.1860 0.2562 0.9486 Bcc 0.0110 5.893 2.103 1.966 0.0892 0.9570 -0.2760 Baa -0.2684 -36.022 -12.854 -12.016 -0.1788 0.6609 0.7288 5 C(13) Bbb -0.2611 -35.037 -12.502 -11.687 0.1629 0.7504 -0.6406 Bcc 0.5295 71.059 25.356 23.703 0.9703 -0.0042 0.2418 Baa -0.0877 -46.819 -16.706 -15.617 -0.4391 0.0499 0.8971 6 H(1) Bbb -0.0669 -35.710 -12.742 -11.911 -0.6258 0.6994 -0.3452 Bcc 0.1547 82.528 29.448 27.529 0.6447 0.7129 0.2759 Baa -0.0516 -6.929 -2.472 -2.311 -0.3706 -0.1039 0.9230 7 C(13) Bbb -0.0372 -4.996 -1.783 -1.666 0.9282 -0.0760 0.3641 Bcc 0.0889 11.924 4.255 3.978 0.0323 0.9917 0.1247 Baa -0.0062 -3.317 -1.184 -1.106 0.5741 -0.4183 0.7039 8 H(1) Bbb -0.0040 -2.113 -0.754 -0.705 0.5462 0.8361 0.0514 Bcc 0.0102 5.430 1.938 1.811 -0.6100 0.3550 0.7085 Baa -0.0087 -1.161 -0.414 -0.387 -0.1932 0.4253 0.8842 9 C(13) Bbb -0.0077 -1.028 -0.367 -0.343 0.6992 0.6919 -0.1800 Bcc 0.0163 2.189 0.781 0.730 0.6883 -0.5834 0.4310 Baa -0.0034 -1.797 -0.641 -0.599 -0.4867 -0.3815 0.7859 10 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 0.4556 0.6567 0.6010 Bcc 0.0046 2.481 0.885 0.828 0.7453 -0.6505 0.1459 Baa -0.0044 -2.325 -0.830 -0.775 0.7780 0.4542 -0.4341 11 H(1) Bbb -0.0024 -1.299 -0.464 -0.433 -0.0222 0.7104 0.7035 Bcc 0.0068 3.624 1.293 1.209 0.6279 -0.5377 0.5628 Baa -0.0032 -0.432 -0.154 -0.144 -0.0546 0.2336 0.9708 12 C(13) Bbb -0.0016 -0.212 -0.076 -0.071 0.1744 0.9595 -0.2211 Bcc 0.0048 0.644 0.230 0.215 0.9832 -0.1572 0.0931 Baa -0.0031 -1.664 -0.594 -0.555 -0.1293 -0.5751 0.8078 13 H(1) Bbb -0.0029 -1.530 -0.546 -0.510 -0.1682 0.8155 0.5537 Bcc 0.0060 3.194 1.140 1.065 0.9772 0.0643 0.2022 Baa -0.0015 -0.808 -0.288 -0.269 -0.2559 -0.2756 0.9266 14 H(1) Bbb -0.0012 -0.666 -0.238 -0.222 0.1389 0.9381 0.3174 Bcc 0.0028 1.474 0.526 0.492 0.9567 -0.2099 0.2018 Baa -0.0024 -1.263 -0.451 -0.421 0.1578 -0.2722 0.9492 15 H(1) Bbb -0.0018 -0.982 -0.350 -0.328 0.1924 0.9513 0.2408 Bcc 0.0042 2.245 0.801 0.749 0.9686 -0.1446 -0.2025 Baa -0.3948 28.564 10.192 9.528 -0.2796 0.3630 0.8888 16 O(17) Bbb -0.3737 27.039 9.648 9.019 0.4243 0.8772 -0.2248 Bcc 0.7684 -55.604 -19.841 -18.547 0.8613 -0.3143 0.3993 Baa -0.1354 9.795 3.495 3.267 0.0746 -0.6323 0.7711 17 O(17) Bbb -0.0690 4.995 1.782 1.666 0.3192 0.7477 0.5822 Bcc 0.2044 -14.790 -5.278 -4.934 0.9448 -0.2027 -0.2576 Baa -0.0128 -6.823 -2.435 -2.276 0.8701 -0.4912 -0.0402 18 H(1) Bbb 0.0037 1.971 0.703 0.658 0.3876 0.7323 -0.5600 Bcc 0.0091 4.852 1.731 1.618 0.3045 0.4717 0.8275 Baa -0.1923 13.918 4.966 4.642 0.6878 -0.3649 0.6275 19 O(17) Bbb -0.1334 9.655 3.445 3.221 0.6629 0.6681 -0.3381 Bcc 0.3258 -23.573 -8.411 -7.863 -0.2958 0.6485 0.7014 Baa -0.9377 67.854 24.212 22.634 -0.1185 -0.3722 0.9206 20 O(17) Bbb -0.9275 67.110 23.946 22.385 0.9801 -0.1927 0.0483 Bcc 1.8652 -134.964 -48.158 -45.019 0.1595 0.9079 0.3876 --------------------------------------------------------------------------------- 1\1\GINC-NODE234\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,0.0793375971,1.9864141525,-1.0330285648\H,1.0959509775,2 .2715734905,-0.7571311821\H,0.0629492566,1.7662690972,-2.0988265538\H, -0.5788232831,2.8305967489,-0.8376050919\C,-0.3816103641,0.781364724,- 0.2684182062\H,-1.4843573103,0.2617669095,-0.7470550232\C,0.2966096731 ,-0.5865101269,-0.5612147809\H,0.5799710438,-0.5669078907,-1.618034976 5\C,1.4659543384,-0.9949800189,0.3129517235\H,1.7314511026,-2.01760740 61,0.0404538369\H,1.1544851961,-1.0103918011,1.3571538784\C,2.67343717 18,-0.080219824,0.1445998999\H,2.4720468944,0.917407205,0.5333397416\H ,3.5270325666,-0.4776663259,0.6907665814\H,2.9623352923,0.0121882388,- 0.9035452264\O,-0.5297172916,1.1197125377,1.0426175827\O,-1.145557989, 0.1106774631,1.8353136809\H,-1.2073054226,-0.6696027053,1.2538122241\O ,-0.7679029784,-1.5116589342,-0.3806647754\O,-1.8459464713,-0.94151653 4,-1.0630537682\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8127734\S2 =0.759247\S2-1=0.\S2A=0.750045\RMSD=5.732e-09\RMSF=2.208e-06\Dipole=1. 2979879,0.485554,-0.5524774\Quadrupole=-0.2733209,1.330459,-1.0571381, -2.3135486,-0.456862,-3.7360689\PG=C01 [X(C5H11O4)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 5 days 1 hours 6 minutes 32.3 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 05:32:04 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-14-ts040.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.0793375971,1.9864141525,-1.0330285648 H,0,1.0959509775,2.2715734905,-0.7571311821 H,0,0.0629492566,1.7662690972,-2.0988265538 H,0,-0.5788232831,2.8305967489,-0.8376050919 C,0,-0.3816103641,0.781364724,-0.2684182062 H,0,-1.4843573103,0.2617669095,-0.7470550232 C,0,0.2966096731,-0.5865101269,-0.5612147809 H,0,0.5799710438,-0.5669078907,-1.6180349765 C,0,1.4659543384,-0.9949800189,0.3129517235 H,0,1.7314511026,-2.0176074061,0.0404538369 H,0,1.1544851961,-1.0103918011,1.3571538784 C,0,2.6734371718,-0.080219824,0.1445998999 H,0,2.4720468944,0.917407205,0.5333397416 H,0,3.5270325666,-0.4776663259,0.6907665814 H,0,2.9623352923,0.0121882388,-0.9035452264 O,0,-0.5297172916,1.1197125377,1.0426175827 O,0,-1.145557989,0.1106774631,1.8353136809 H,0,-1.2073054226,-0.6696027053,1.2538122241 O,0,-0.7679029784,-1.5116589342,-0.3806647754 O,0,-1.8459464713,-0.941516534,-1.0630537682 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0913 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0884 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4997 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.3096 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5546 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.3621 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2956 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0943 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.516 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4219 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0911 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0898 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5242 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0885 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0912 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4233 calculate D2E/DX2 analytically ! ! R19 R(17,18) 0.9751 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3975 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.3269 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3811 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.5541 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8853 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.3953 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.2369 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.0329 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 118.4819 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 108.9382 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 87.1006 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 111.0252 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 116.5702 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 133.8396 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 106.206 calculate D2E/DX2 analytically ! ! A15 A(5,7,9) 117.7081 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 102.8248 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 111.2202 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 109.1562 calculate D2E/DX2 analytically ! ! A19 A(9,7,19) 109.2043 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 107.2295 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 109.6248 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 112.6844 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 107.193 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.0075 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.9223 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.3286 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.2845 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.5109 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.4738 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.3093 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.7746 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 114.0177 calculate D2E/DX2 analytically ! ! A33 A(16,17,18) 105.2225 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 104.4826 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 92.5515 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -167.8432 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -68.1638 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 68.2359 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -48.0093 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 51.67 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -171.9303 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 71.6945 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 171.3738 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -52.2265 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 131.1391 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) 11.316 calculate D2E/DX2 analytically ! ! D12 D(16,5,6,20) -106.0933 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) -31.5312 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,9) 93.8066 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -146.1532 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 83.1916 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,9) -151.4706 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) -31.4304 calculate D2E/DX2 analytically ! ! D19 D(16,5,7,8) -164.7019 calculate D2E/DX2 analytically ! ! D20 D(16,5,7,9) -39.3641 calculate D2E/DX2 analytically ! ! D21 D(16,5,7,19) 80.6761 calculate D2E/DX2 analytically ! ! D22 D(1,5,16,17) 171.4919 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,17) 46.3893 calculate D2E/DX2 analytically ! ! D24 D(7,5,16,17) -51.1749 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) 14.6944 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,10) 173.4824 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,11) 57.4332 calculate D2E/DX2 analytically ! ! D28 D(5,7,9,12) -65.3276 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -63.6914 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) -179.7407 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) 57.4985 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,10) 56.8394 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,11) -59.2098 calculate D2E/DX2 analytically ! ! D34 D(19,7,9,12) 178.0293 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) 45.7238 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -66.7394 calculate D2E/DX2 analytically ! ! D37 D(9,7,19,20) 171.4744 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 67.8657 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) -172.9268 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -53.2243 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -172.5403 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -53.3328 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 66.3697 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -54.7284 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 64.4792 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) -175.8184 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,18) 8.0067 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) -34.8869 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 0.079338 1.986414 -1.033029 2 1 0 1.095951 2.271573 -0.757131 3 1 0 0.062949 1.766269 -2.098827 4 1 0 -0.578823 2.830597 -0.837605 5 6 0 -0.381610 0.781365 -0.268418 6 1 0 -1.484357 0.261767 -0.747055 7 6 0 0.296610 -0.586510 -0.561215 8 1 0 0.579971 -0.566908 -1.618035 9 6 0 1.465954 -0.994980 0.312952 10 1 0 1.731451 -2.017607 0.040454 11 1 0 1.154485 -1.010392 1.357154 12 6 0 2.673437 -0.080220 0.144600 13 1 0 2.472047 0.917407 0.533340 14 1 0 3.527033 -0.477666 0.690767 15 1 0 2.962335 0.012188 -0.903545 16 8 0 -0.529717 1.119713 1.042618 17 8 0 -1.145558 0.110677 1.835314 18 1 0 -1.207305 -0.669603 1.253812 19 8 0 -0.767903 -1.511659 -0.380665 20 8 0 -1.845946 -0.941517 -1.063054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091301 0.000000 3 H 1.088420 1.767080 0.000000 4 H 1.088122 1.767442 1.770691 0.000000 5 C 1.499749 2.154704 2.125574 2.135935 0.000000 6 H 2.345492 3.270690 2.546561 2.725267 1.309628 7 C 2.624834 2.974218 2.820358 3.538276 1.554604 8 H 2.666893 3.010709 2.437660 3.673542 2.136339 9 C 3.552897 3.457217 3.925506 4.487754 2.628096 10 H 4.462514 4.408750 4.655979 5.441823 3.520607 11 H 3.981176 3.904475 4.565643 4.751265 2.865740 12 C 3.519537 2.971954 3.906038 4.473788 3.200973 13 H 3.053088 2.322223 3.667781 3.853257 2.967269 14 H 4.574906 3.945236 4.981661 5.489861 4.216952 15 H 3.496571 2.934220 3.593318 4.526321 3.489555 16 O 2.330328 2.684898 3.261589 2.542592 1.362068 17 O 3.639525 4.051494 4.436094 3.855340 2.336477 18 H 3.733566 4.242570 4.334421 4.125580 2.259262 19 O 3.657856 4.234209 3.793047 4.370324 2.328042 20 O 3.504340 4.367184 3.471140 3.985633 2.396674 6 7 8 9 10 6 H 0.000000 7 C 1.981402 0.000000 8 H 2.388882 1.094325 0.000000 9 C 3.377479 1.516041 2.167238 0.000000 10 H 4.019595 2.113957 2.486166 1.091105 0.000000 11 H 3.606879 2.143773 3.062433 1.089775 1.755298 12 C 4.266059 2.530576 2.779631 1.524186 2.156770 13 H 4.209799 2.862227 3.226694 2.172100 3.066876 14 H 5.265750 3.466257 3.744823 2.158333 2.453250 15 H 4.456440 2.753493 2.553724 2.175640 2.554659 16 O 2.202348 2.483202 3.339935 2.997840 3.994996 17 O 2.608877 2.882580 3.919463 3.218705 4.003536 18 H 2.224337 2.358599 3.384141 2.852614 3.453353 19 O 1.947457 1.421860 2.059224 2.395450 2.584588 20 O 1.295567 2.228995 2.516627 3.586772 3.895314 11 12 13 14 15 11 H 0.000000 12 C 2.154698 0.000000 13 H 2.476095 1.089466 0.000000 14 H 2.521279 1.088525 1.756134 0.000000 15 H 3.069976 1.091151 1.767609 1.760872 0.000000 16 O 2.733645 3.536449 3.051373 4.374087 4.148324 17 O 2.603004 4.180871 3.928488 4.846570 4.938202 18 H 2.388487 4.078957 4.071279 4.771563 4.743937 19 O 2.639481 3.764006 4.151270 4.545721 4.063274 20 O 3.855482 4.756584 4.964790 5.670974 4.904546 16 17 18 19 20 16 O 0.000000 17 O 1.423299 0.000000 18 H 1.924936 0.975087 0.000000 19 O 3.001097 2.772212 1.890410 0.000000 20 O 3.227224 3.161991 2.418609 1.397460 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 0.151106 1.946646 -1.093076 2 1 0 1.189335 2.181250 -0.852287 3 1 0 0.093039 1.697427 -2.150987 4 1 0 -0.453001 2.832158 -0.906170 5 6 0 -0.355521 0.792125 -0.280884 6 1 0 -1.498458 0.322667 -0.714971 7 6 0 0.236529 -0.619940 -0.549851 8 1 0 0.491330 -0.646702 -1.613762 9 6 0 1.404734 -1.069155 0.305652 10 1 0 1.604807 -2.112603 0.057263 11 1 0 1.121768 -1.036972 1.357556 12 6 0 2.656564 -0.229785 0.078660 13 1 0 2.522270 0.788387 0.442292 14 1 0 3.501222 -0.659401 0.614262 15 1 0 2.921216 -0.183956 -0.978916 16 8 0 -0.448240 1.175676 1.022773 17 8 0 -1.097681 0.226390 1.861140 18 1 0 -1.219119 -0.565408 1.305170 19 8 0 -0.872857 -1.477466 -0.314058 20 8 0 -1.935583 -0.866623 -0.985161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7509572 1.3905376 1.2367000 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 522.8807028837 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 = 522.8676892468 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts040.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 = 0.7592 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) = -497.812773385 A.U. after 1 cycles NFock= 1 Conv=0.24D-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 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 0.90420337D+02 **** Warning!!: The largest beta MO coefficient is 0.90204789D+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= 7.49D+01 3.31D+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= 1.34D+01 6.15D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.05D-01 1.42D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-02 1.13D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.85D-04 1.56D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.73D-06 1.83D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.13D-08 1.91D-05. 45 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.15D-10 1.27D-06. 10 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.24D-12 1.20D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.30D-14 1.41D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.77D-15 2.76D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 9.54D-15 9.84D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.39D-15 3.50D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 4.46D-15 6.62D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 3.11D-15 5.94D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 2.71D-15 4.64D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 4.35D-15 4.53D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 9.89D-15 6.41D-09. 3 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 2.96D-15 3.54D-09. 3 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 2.52D-15 2.98D-09. 3 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D-15 1.89D-09. 3 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 5.01D-15 5.79D-09. 3 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 3.59D-15 3.78D-09. 3 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 2.35D-15 3.06D-09. 3 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 3.69D-15 3.35D-09. 3 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 7.74D-15 5.14D-09. 3 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 8.21D-15 4.48D-09. 3 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 1.51D-14 7.20D-09. 3 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 5.42D-15 3.56D-09. 2 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 3.63D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 537 with 63 vectors. Isotropic polarizability for W= 0.000000 88.01 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 -- -19.36075 -19.33716 -19.32533 -19.31118 -10.38243 Alpha occ. eigenvalues -- -10.37043 -10.30795 -10.30635 -10.29455 -1.27910 Alpha occ. eigenvalues -- -1.25447 -1.05726 -0.99714 -0.90688 -0.87554 Alpha occ. eigenvalues -- -0.80522 -0.74646 -0.71874 -0.65195 -0.62568 Alpha occ. eigenvalues -- -0.61201 -0.57627 -0.56083 -0.54401 -0.53944 Alpha occ. eigenvalues -- -0.52235 -0.51523 -0.49832 -0.49250 -0.47708 Alpha occ. eigenvalues -- -0.46994 -0.45105 -0.43612 -0.42538 -0.39305 Alpha occ. eigenvalues -- -0.35573 -0.31308 Alpha virt. eigenvalues -- 0.02524 0.03251 0.03797 0.04278 0.05376 Alpha virt. eigenvalues -- 0.05684 0.05810 0.05918 0.06961 0.07579 Alpha virt. eigenvalues -- 0.08219 0.08696 0.09836 0.10610 0.10807 Alpha virt. eigenvalues -- 0.11168 0.11481 0.11864 0.12168 0.12451 Alpha virt. eigenvalues -- 0.12694 0.13842 0.14205 0.14785 0.14923 Alpha virt. eigenvalues -- 0.15205 0.15834 0.16183 0.16441 0.17691 Alpha virt. eigenvalues -- 0.17938 0.19117 0.19490 0.19974 0.20784 Alpha virt. eigenvalues -- 0.21091 0.21400 0.21933 0.22202 0.22945 Alpha virt. eigenvalues -- 0.23716 0.24747 0.24871 0.25053 0.25544 Alpha virt. eigenvalues -- 0.25895 0.26362 0.27120 0.27178 0.27871 Alpha virt. eigenvalues -- 0.28246 0.28279 0.28901 0.29306 0.30077 Alpha virt. eigenvalues -- 0.30485 0.31545 0.31644 0.32000 0.33060 Alpha virt. eigenvalues -- 0.33463 0.34118 0.34214 0.34428 0.35188 Alpha virt. eigenvalues -- 0.35841 0.36456 0.36831 0.37332 0.37545 Alpha virt. eigenvalues -- 0.37918 0.38126 0.38659 0.39633 0.40002 Alpha virt. eigenvalues -- 0.40952 0.40962 0.41939 0.42138 0.42484 Alpha virt. eigenvalues -- 0.42970 0.43439 0.44315 0.44840 0.45409 Alpha virt. eigenvalues -- 0.45821 0.46501 0.47045 0.47328 0.48120 Alpha virt. eigenvalues -- 0.48460 0.48955 0.49444 0.49949 0.50442 Alpha virt. eigenvalues -- 0.51095 0.51373 0.51838 0.52243 0.53286 Alpha virt. eigenvalues -- 0.53989 0.54249 0.54898 0.55549 0.55913 Alpha virt. eigenvalues -- 0.56279 0.56733 0.56897 0.57995 0.58505 Alpha virt. eigenvalues -- 0.59363 0.59442 0.60880 0.61588 0.61911 Alpha virt. eigenvalues -- 0.62543 0.62711 0.64240 0.64715 0.65402 Alpha virt. eigenvalues -- 0.66033 0.66810 0.67303 0.67748 0.69420 Alpha virt. eigenvalues -- 0.69753 0.70984 0.71247 0.72630 0.72911 Alpha virt. eigenvalues -- 0.74472 0.74729 0.75592 0.76305 0.77048 Alpha virt. eigenvalues -- 0.77741 0.78467 0.79584 0.80076 0.80677 Alpha virt. eigenvalues -- 0.80811 0.81454 0.81977 0.82522 0.83776 Alpha virt. eigenvalues -- 0.84391 0.85074 0.85227 0.86173 0.86939 Alpha virt. eigenvalues -- 0.87035 0.87569 0.88920 0.89201 0.89729 Alpha virt. eigenvalues -- 0.89866 0.90459 0.91154 0.91877 0.92405 Alpha virt. eigenvalues -- 0.93313 0.94809 0.95160 0.95444 0.95662 Alpha virt. eigenvalues -- 0.96916 0.97478 0.98082 0.98603 0.99122 Alpha virt. eigenvalues -- 0.99502 1.00404 1.01252 1.02042 1.02365 Alpha virt. eigenvalues -- 1.02999 1.03455 1.04381 1.05543 1.05742 Alpha virt. eigenvalues -- 1.06628 1.07242 1.07880 1.08156 1.09191 Alpha virt. eigenvalues -- 1.09352 1.10087 1.11255 1.12241 1.12670 Alpha virt. eigenvalues -- 1.13455 1.14369 1.14996 1.16062 1.16406 Alpha virt. eigenvalues -- 1.17463 1.17673 1.18206 1.19795 1.20455 Alpha virt. eigenvalues -- 1.20735 1.21190 1.21977 1.23017 1.23450 Alpha virt. eigenvalues -- 1.23719 1.24770 1.25044 1.25657 1.25917 Alpha virt. eigenvalues -- 1.26995 1.28917 1.29632 1.31276 1.31649 Alpha virt. eigenvalues -- 1.32373 1.33258 1.34105 1.35466 1.36754 Alpha virt. eigenvalues -- 1.37165 1.37811 1.38899 1.39055 1.39983 Alpha virt. eigenvalues -- 1.40802 1.41201 1.41764 1.42508 1.43535 Alpha virt. eigenvalues -- 1.44573 1.45100 1.46359 1.47266 1.47664 Alpha virt. eigenvalues -- 1.49209 1.49434 1.49821 1.50816 1.50996 Alpha virt. eigenvalues -- 1.53014 1.53120 1.54397 1.54709 1.55519 Alpha virt. eigenvalues -- 1.55994 1.56975 1.58127 1.58447 1.58736 Alpha virt. eigenvalues -- 1.60212 1.60747 1.61342 1.61527 1.62001 Alpha virt. eigenvalues -- 1.63307 1.63581 1.64150 1.65068 1.65936 Alpha virt. eigenvalues -- 1.66864 1.67234 1.67772 1.69700 1.70134 Alpha virt. eigenvalues -- 1.70395 1.72104 1.72606 1.73016 1.73127 Alpha virt. eigenvalues -- 1.73548 1.75504 1.76675 1.77206 1.78328 Alpha virt. eigenvalues -- 1.79440 1.79919 1.80773 1.81593 1.83120 Alpha virt. eigenvalues -- 1.83350 1.83757 1.84613 1.86143 1.86941 Alpha virt. eigenvalues -- 1.87777 1.88063 1.89423 1.90411 1.91262 Alpha virt. eigenvalues -- 1.92058 1.93336 1.94224 1.95015 1.96651 Alpha virt. eigenvalues -- 1.97368 1.99227 1.99891 2.00961 2.01698 Alpha virt. eigenvalues -- 2.02890 2.04236 2.05712 2.07828 2.08905 Alpha virt. eigenvalues -- 2.08982 2.09609 2.10565 2.11329 2.11640 Alpha virt. eigenvalues -- 2.13136 2.14205 2.14855 2.15595 2.16826 Alpha virt. eigenvalues -- 2.17569 2.18607 2.19279 2.20007 2.22735 Alpha virt. eigenvalues -- 2.23539 2.24592 2.25740 2.27238 2.28714 Alpha virt. eigenvalues -- 2.29060 2.30141 2.31724 2.32113 2.34092 Alpha virt. eigenvalues -- 2.36001 2.36330 2.37289 2.38470 2.40338 Alpha virt. eigenvalues -- 2.41092 2.42690 2.43006 2.45333 2.47620 Alpha virt. eigenvalues -- 2.48786 2.49920 2.50613 2.52802 2.54312 Alpha virt. eigenvalues -- 2.55933 2.58368 2.59257 2.60795 2.61781 Alpha virt. eigenvalues -- 2.63372 2.65719 2.67193 2.67889 2.69030 Alpha virt. eigenvalues -- 2.70588 2.72353 2.73618 2.75784 2.77553 Alpha virt. eigenvalues -- 2.80381 2.82274 2.84765 2.85319 2.87286 Alpha virt. eigenvalues -- 2.88020 2.91743 2.92974 2.94674 2.96338 Alpha virt. eigenvalues -- 2.99335 3.00209 3.01641 3.03362 3.04834 Alpha virt. eigenvalues -- 3.05643 3.07569 3.10041 3.12427 3.12703 Alpha virt. eigenvalues -- 3.14271 3.18828 3.19924 3.21161 3.22775 Alpha virt. eigenvalues -- 3.24094 3.24862 3.26095 3.26427 3.29581 Alpha virt. eigenvalues -- 3.31384 3.32875 3.33706 3.34637 3.36445 Alpha virt. eigenvalues -- 3.36742 3.38660 3.39975 3.41993 3.42492 Alpha virt. eigenvalues -- 3.42986 3.44514 3.46202 3.48419 3.49397 Alpha virt. eigenvalues -- 3.50994 3.52275 3.52922 3.53489 3.54732 Alpha virt. eigenvalues -- 3.56339 3.58152 3.59098 3.60845 3.61733 Alpha virt. eigenvalues -- 3.63902 3.65276 3.66677 3.67554 3.68759 Alpha virt. eigenvalues -- 3.70618 3.71147 3.73777 3.74421 3.75222 Alpha virt. eigenvalues -- 3.76457 3.77023 3.78088 3.79044 3.79791 Alpha virt. eigenvalues -- 3.80945 3.82524 3.85012 3.85872 3.87412 Alpha virt. eigenvalues -- 3.88282 3.90878 3.91817 3.93948 3.95179 Alpha virt. eigenvalues -- 3.96242 3.97216 3.98099 3.98730 4.01032 Alpha virt. eigenvalues -- 4.02083 4.03093 4.04665 4.05588 4.07432 Alpha virt. eigenvalues -- 4.08632 4.09933 4.11933 4.12254 4.13301 Alpha virt. eigenvalues -- 4.15128 4.17004 4.18236 4.20021 4.21572 Alpha virt. eigenvalues -- 4.23117 4.23876 4.27178 4.27713 4.28568 Alpha virt. eigenvalues -- 4.31237 4.31863 4.32573 4.33728 4.36045 Alpha virt. eigenvalues -- 4.36648 4.37847 4.39077 4.40505 4.43154 Alpha virt. eigenvalues -- 4.45372 4.46388 4.47257 4.48144 4.49590 Alpha virt. eigenvalues -- 4.52339 4.52830 4.54806 4.55837 4.58094 Alpha virt. eigenvalues -- 4.61286 4.62455 4.62833 4.64232 4.66129 Alpha virt. eigenvalues -- 4.66761 4.69619 4.70672 4.71741 4.73979 Alpha virt. eigenvalues -- 4.75234 4.75980 4.78035 4.78973 4.79519 Alpha virt. eigenvalues -- 4.82799 4.84914 4.85524 4.88331 4.90405 Alpha virt. eigenvalues -- 4.91862 4.93350 4.94258 4.96413 4.97465 Alpha virt. eigenvalues -- 4.98453 4.99872 5.01622 5.04155 5.04369 Alpha virt. eigenvalues -- 5.05644 5.07534 5.09027 5.10213 5.11462 Alpha virt. eigenvalues -- 5.13834 5.14513 5.16545 5.19794 5.20132 Alpha virt. eigenvalues -- 5.21968 5.23198 5.24294 5.25728 5.28511 Alpha virt. eigenvalues -- 5.29788 5.32390 5.33087 5.34118 5.36350 Alpha virt. eigenvalues -- 5.40232 5.40772 5.42157 5.43405 5.44734 Alpha virt. eigenvalues -- 5.47869 5.49875 5.52530 5.54699 5.59097 Alpha virt. eigenvalues -- 5.62492 5.63903 5.65848 5.67858 5.76176 Alpha virt. eigenvalues -- 5.78815 5.80796 5.83533 5.89625 5.90854 Alpha virt. eigenvalues -- 5.92393 5.93516 5.94555 5.98208 5.99816 Alpha virt. eigenvalues -- 6.01781 6.05604 6.10550 6.11913 6.14728 Alpha virt. eigenvalues -- 6.18729 6.19936 6.24900 6.28864 6.31929 Alpha virt. eigenvalues -- 6.36069 6.45879 6.47401 6.51132 6.52617 Alpha virt. eigenvalues -- 6.55482 6.56944 6.59403 6.60348 6.62050 Alpha virt. eigenvalues -- 6.63904 6.66039 6.67340 6.69537 6.71569 Alpha virt. eigenvalues -- 6.73843 6.75408 6.77956 6.79596 6.88521 Alpha virt. eigenvalues -- 6.90956 6.94009 6.94307 6.96224 6.97026 Alpha virt. eigenvalues -- 6.98983 7.02909 7.06593 7.07257 7.08668 Alpha virt. eigenvalues -- 7.11477 7.14174 7.16174 7.17392 7.28518 Alpha virt. eigenvalues -- 7.29823 7.32078 7.41545 7.43045 7.46292 Alpha virt. eigenvalues -- 7.49987 7.55208 7.61110 7.61779 7.67149 Alpha virt. eigenvalues -- 7.91294 8.00535 8.01300 8.19523 8.42367 Alpha virt. eigenvalues -- 8.50266 14.35049 15.30453 15.57588 15.71355 Alpha virt. eigenvalues -- 17.22956 17.44812 18.24543 18.58956 19.28379 Beta occ. eigenvalues -- -19.35660 -19.33578 -19.32456 -19.30033 -10.37703 Beta occ. eigenvalues -- -10.36999 -10.30819 -10.30627 -10.29454 -1.27162 Beta occ. eigenvalues -- -1.24375 -1.05112 -0.97936 -0.89969 -0.87017 Beta occ. eigenvalues -- -0.80034 -0.74100 -0.71624 -0.63580 -0.61550 Beta occ. eigenvalues -- -0.60074 -0.57163 -0.55562 -0.53536 -0.52850 Beta occ. eigenvalues -- -0.51737 -0.50957 -0.49569 -0.48402 -0.47292 Beta occ. eigenvalues -- -0.46007 -0.44803 -0.42306 -0.41509 -0.36307 Beta occ. eigenvalues -- -0.33878 Beta virt. eigenvalues -- -0.06433 0.02578 0.03303 0.03852 0.04320 Beta virt. eigenvalues -- 0.05443 0.05769 0.05852 0.06000 0.07037 Beta virt. eigenvalues -- 0.07714 0.08322 0.08918 0.09921 0.10708 Beta virt. eigenvalues -- 0.10860 0.11276 0.11576 0.11982 0.12320 Beta virt. eigenvalues -- 0.12551 0.12842 0.14052 0.14296 0.14823 Beta virt. eigenvalues -- 0.15081 0.15268 0.15924 0.16303 0.16541 Beta virt. eigenvalues -- 0.17767 0.18149 0.19223 0.19591 0.20064 Beta virt. eigenvalues -- 0.20933 0.21224 0.21668 0.22154 0.22292 Beta virt. eigenvalues -- 0.23102 0.23881 0.25000 0.25115 0.25419 Beta virt. eigenvalues -- 0.25632 0.25979 0.26461 0.27235 0.27487 Beta virt. eigenvalues -- 0.28025 0.28384 0.28545 0.29018 0.29505 Beta virt. eigenvalues -- 0.30310 0.30530 0.31608 0.31708 0.32074 Beta virt. eigenvalues -- 0.33170 0.33611 0.34208 0.34387 0.34624 Beta virt. eigenvalues -- 0.35378 0.35929 0.36582 0.36944 0.37408 Beta virt. eigenvalues -- 0.37651 0.38030 0.38226 0.38839 0.39755 Beta virt. eigenvalues -- 0.40157 0.41001 0.41206 0.42051 0.42212 Beta virt. eigenvalues -- 0.42658 0.43087 0.43538 0.44428 0.44996 Beta virt. eigenvalues -- 0.45561 0.45937 0.46671 0.47119 0.47449 Beta virt. eigenvalues -- 0.48215 0.48552 0.49021 0.49591 0.50049 Beta virt. eigenvalues -- 0.50492 0.51246 0.51465 0.51946 0.52377 Beta virt. eigenvalues -- 0.53348 0.54083 0.54347 0.54974 0.55600 Beta virt. eigenvalues -- 0.56006 0.56364 0.56904 0.56978 0.58147 Beta virt. eigenvalues -- 0.58551 0.59449 0.59520 0.60959 0.61677 Beta virt. eigenvalues -- 0.61987 0.62721 0.62846 0.64323 0.64806 Beta virt. eigenvalues -- 0.65496 0.66088 0.66909 0.67373 0.67830 Beta virt. eigenvalues -- 0.69463 0.69826 0.71080 0.71376 0.72692 Beta virt. eigenvalues -- 0.73041 0.74542 0.74826 0.75691 0.76389 Beta virt. eigenvalues -- 0.77177 0.77893 0.78557 0.79763 0.80152 Beta virt. eigenvalues -- 0.80746 0.80870 0.81531 0.82027 0.82635 Beta virt. eigenvalues -- 0.83820 0.84502 0.85134 0.85313 0.86251 Beta virt. eigenvalues -- 0.86983 0.87116 0.87632 0.89054 0.89259 Beta virt. eigenvalues -- 0.89767 0.89957 0.90539 0.91307 0.91975 Beta virt. eigenvalues -- 0.92505 0.93370 0.94890 0.95288 0.95560 Beta virt. eigenvalues -- 0.95797 0.97069 0.97548 0.98291 0.98778 Beta virt. eigenvalues -- 0.99231 0.99589 1.00492 1.01386 1.02121 Beta virt. eigenvalues -- 1.02440 1.03165 1.03494 1.04500 1.05638 Beta virt. eigenvalues -- 1.05831 1.06661 1.07368 1.07949 1.08212 Beta virt. eigenvalues -- 1.09225 1.09588 1.10150 1.11313 1.12309 Beta virt. eigenvalues -- 1.12713 1.13556 1.14436 1.15096 1.16115 Beta virt. eigenvalues -- 1.16485 1.17544 1.17880 1.18247 1.19841 Beta virt. eigenvalues -- 1.20507 1.20929 1.21247 1.22065 1.23081 Beta virt. eigenvalues -- 1.23490 1.23812 1.24860 1.25110 1.25692 Beta virt. eigenvalues -- 1.25988 1.27013 1.29037 1.29745 1.31318 Beta virt. eigenvalues -- 1.31713 1.32511 1.33356 1.34201 1.35540 Beta virt. eigenvalues -- 1.36845 1.37306 1.37887 1.38987 1.39178 Beta virt. eigenvalues -- 1.40108 1.40900 1.41402 1.41846 1.42560 Beta virt. eigenvalues -- 1.43678 1.44689 1.45181 1.46462 1.47339 Beta virt. eigenvalues -- 1.47775 1.49275 1.49586 1.49873 1.50959 Beta virt. eigenvalues -- 1.51082 1.53121 1.53192 1.54504 1.54810 Beta virt. eigenvalues -- 1.55577 1.56085 1.57118 1.58258 1.58667 Beta virt. eigenvalues -- 1.58842 1.60350 1.60824 1.61439 1.61669 Beta virt. eigenvalues -- 1.62142 1.63382 1.63672 1.64259 1.65165 Beta virt. eigenvalues -- 1.66010 1.67055 1.67337 1.67916 1.69878 Beta virt. eigenvalues -- 1.70234 1.70588 1.72234 1.72856 1.73091 Beta virt. eigenvalues -- 1.73255 1.73629 1.75629 1.76796 1.77391 Beta virt. eigenvalues -- 1.78512 1.79548 1.80053 1.80879 1.81780 Beta virt. eigenvalues -- 1.83340 1.83556 1.84026 1.84700 1.86246 Beta virt. eigenvalues -- 1.87074 1.87967 1.88363 1.89520 1.90629 Beta virt. eigenvalues -- 1.91368 1.92217 1.93515 1.94328 1.95206 Beta virt. eigenvalues -- 1.96787 1.97473 1.99318 2.00019 2.01063 Beta virt. eigenvalues -- 2.01949 2.03095 2.04397 2.06079 2.08070 Beta virt. eigenvalues -- 2.09080 2.09139 2.09741 2.10736 2.11475 Beta virt. eigenvalues -- 2.11824 2.13299 2.14322 2.14966 2.15739 Beta virt. eigenvalues -- 2.17039 2.17744 2.18716 2.19447 2.20423 Beta virt. eigenvalues -- 2.22887 2.23741 2.24796 2.25922 2.27408 Beta virt. eigenvalues -- 2.28817 2.29285 2.30295 2.31945 2.32364 Beta virt. eigenvalues -- 2.34415 2.36337 2.36552 2.37670 2.38683 Beta virt. eigenvalues -- 2.40640 2.41358 2.42949 2.43193 2.45622 Beta virt. eigenvalues -- 2.47836 2.49112 2.50194 2.50888 2.53113 Beta virt. eigenvalues -- 2.54573 2.56232 2.58739 2.59460 2.61039 Beta virt. eigenvalues -- 2.62067 2.63695 2.66096 2.67506 2.68187 Beta virt. eigenvalues -- 2.69309 2.70795 2.72532 2.73913 2.75996 Beta virt. eigenvalues -- 2.77877 2.80655 2.82450 2.85168 2.85741 Beta virt. eigenvalues -- 2.87511 2.88215 2.92151 2.93328 2.94891 Beta virt. eigenvalues -- 2.96651 2.99569 3.00484 3.02091 3.03779 Beta virt. eigenvalues -- 3.05098 3.05843 3.07803 3.10305 3.12654 Beta virt. eigenvalues -- 3.12920 3.14665 3.19094 3.20169 3.21362 Beta virt. eigenvalues -- 3.22992 3.24354 3.25254 3.26305 3.26878 Beta virt. eigenvalues -- 3.29747 3.31621 3.33108 3.33994 3.34899 Beta virt. eigenvalues -- 3.36676 3.37018 3.38914 3.40421 3.42105 Beta virt. eigenvalues -- 3.42780 3.43240 3.44890 3.46554 3.48634 Beta virt. eigenvalues -- 3.49560 3.51160 3.52409 3.53200 3.53721 Beta virt. eigenvalues -- 3.54899 3.56540 3.58280 3.59378 3.61034 Beta virt. eigenvalues -- 3.61899 3.64191 3.65455 3.66845 3.67755 Beta virt. eigenvalues -- 3.69000 3.70788 3.71273 3.73957 3.74630 Beta virt. eigenvalues -- 3.75497 3.76579 3.77242 3.78244 3.79423 Beta virt. eigenvalues -- 3.80188 3.81141 3.82792 3.85467 3.86144 Beta virt. eigenvalues -- 3.87672 3.88514 3.91129 3.92058 3.94282 Beta virt. eigenvalues -- 3.95467 3.96525 3.97546 3.98588 3.99092 Beta virt. eigenvalues -- 4.01235 4.02389 4.03208 4.04859 4.05957 Beta virt. eigenvalues -- 4.07812 4.09058 4.10142 4.12213 4.12532 Beta virt. eigenvalues -- 4.13498 4.15403 4.17250 4.18418 4.20326 Beta virt. eigenvalues -- 4.21805 4.23344 4.24116 4.27415 4.27923 Beta virt. eigenvalues -- 4.29074 4.31421 4.32041 4.32759 4.34067 Beta virt. eigenvalues -- 4.36500 4.37051 4.38096 4.39448 4.40760 Beta virt. eigenvalues -- 4.43404 4.45494 4.46590 4.47590 4.48448 Beta virt. eigenvalues -- 4.49964 4.52589 4.53055 4.55077 4.56144 Beta virt. eigenvalues -- 4.58338 4.61458 4.62860 4.63040 4.64377 Beta virt. eigenvalues -- 4.66383 4.66930 4.69737 4.70832 4.72033 Beta virt. eigenvalues -- 4.74174 4.75464 4.76280 4.78337 4.79110 Beta virt. eigenvalues -- 4.79728 4.83104 4.85131 4.85670 4.88673 Beta virt. eigenvalues -- 4.90590 4.92090 4.93516 4.94396 4.96550 Beta virt. eigenvalues -- 4.97643 4.98560 5.00016 5.01825 5.04282 Beta virt. eigenvalues -- 5.04577 5.05831 5.07713 5.09356 5.10320 Beta virt. eigenvalues -- 5.11654 5.14007 5.14655 5.16649 5.19926 Beta virt. eigenvalues -- 5.20297 5.22136 5.23472 5.24461 5.25935 Beta virt. eigenvalues -- 5.28629 5.30006 5.32576 5.33222 5.34236 Beta virt. eigenvalues -- 5.36529 5.40373 5.40984 5.42259 5.43474 Beta virt. eigenvalues -- 5.45090 5.47972 5.50049 5.52647 5.54843 Beta virt. eigenvalues -- 5.59234 5.62979 5.64188 5.66062 5.67941 Beta virt. eigenvalues -- 5.76653 5.79203 5.81018 5.83710 5.89803 Beta virt. eigenvalues -- 5.91745 5.92481 5.93660 5.94759 5.98279 Beta virt. eigenvalues -- 6.00066 6.01832 6.05984 6.10728 6.12093 Beta virt. eigenvalues -- 6.15088 6.19288 6.20601 6.25614 6.29016 Beta virt. eigenvalues -- 6.32508 6.36976 6.46673 6.47562 6.51303 Beta virt. eigenvalues -- 6.53107 6.55792 6.57158 6.59680 6.61179 Beta virt. eigenvalues -- 6.63356 6.64456 6.66717 6.68004 6.69909 Beta virt. eigenvalues -- 6.72550 6.74477 6.76178 6.78492 6.80648 Beta virt. eigenvalues -- 6.89383 6.91634 6.94724 6.95655 6.96766 Beta virt. eigenvalues -- 6.97906 6.99499 7.04053 7.07288 7.08230 Beta virt. eigenvalues -- 7.09899 7.13095 7.14977 7.17425 7.18250 Beta virt. eigenvalues -- 7.29639 7.30790 7.33069 7.42031 7.43848 Beta virt. eigenvalues -- 7.46950 7.51057 7.56707 7.61652 7.62222 Beta virt. eigenvalues -- 7.68792 7.92079 8.01378 8.02503 8.19772 Beta virt. eigenvalues -- 8.42917 8.50539 14.36404 15.31028 15.57725 Beta virt. eigenvalues -- 15.71604 17.23303 17.44832 18.24726 18.59083 Beta virt. eigenvalues -- 19.28638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.845602 0.362194 0.492802 0.491103 -0.713150 -0.235070 2 H 0.362194 0.461048 -0.031180 -0.016754 -0.014690 0.000722 3 H 0.492802 -0.031180 0.407669 0.009348 -0.046897 -0.025989 4 H 0.491103 -0.016754 0.009348 0.395267 -0.085763 -0.015810 5 C -0.713150 -0.014690 -0.046897 -0.085763 6.691786 0.167259 6 H -0.235070 0.000722 -0.025989 -0.015810 0.167259 0.597573 7 C -0.095579 -0.061107 -0.010599 0.006057 -0.135977 0.002913 8 H 0.005481 0.007042 -0.011227 0.001662 -0.133053 -0.019548 9 C -0.068757 0.013954 -0.007938 -0.003319 0.073815 0.026937 10 H 0.003527 0.001293 -0.001085 0.000565 -0.005688 0.005831 11 H -0.007426 0.002528 -0.000285 -0.000905 -0.033123 -0.001478 12 C 0.021293 0.001168 0.005470 0.002383 -0.044123 -0.003431 13 H -0.009365 -0.010184 0.000730 0.000764 -0.035348 0.000756 14 H -0.001090 0.002443 -0.000108 0.000053 0.009836 0.000903 15 H 0.002023 -0.011565 0.002907 0.000118 -0.011043 -0.000813 16 O 0.067251 0.001779 0.000477 0.019976 -0.387260 -0.095145 17 O -0.007505 -0.007670 0.003249 -0.003252 -0.103141 0.049260 18 H 0.031564 0.002537 0.000629 0.000023 0.008926 -0.021675 19 O -0.011086 -0.002420 0.006055 -0.003108 0.084936 -0.011200 20 O 0.016566 0.002439 -0.005199 0.002215 -0.145506 0.066734 7 8 9 10 11 12 1 C -0.095579 0.005481 -0.068757 0.003527 -0.007426 0.021293 2 H -0.061107 0.007042 0.013954 0.001293 0.002528 0.001168 3 H -0.010599 -0.011227 -0.007938 -0.001085 -0.000285 0.005470 4 H 0.006057 0.001662 -0.003319 0.000565 -0.000905 0.002383 5 C -0.135977 -0.133053 0.073815 -0.005688 -0.033123 -0.044123 6 H 0.002913 -0.019548 0.026937 0.005831 -0.001478 -0.003431 7 C 6.207457 0.171729 -0.259611 -0.080074 -0.091166 0.082187 8 H 0.171729 0.673395 -0.074403 -0.027229 0.016131 0.011963 9 C -0.259611 -0.074403 5.802224 0.500386 0.437191 -0.071671 10 H -0.080074 -0.027229 0.500386 0.552578 -0.064938 -0.090533 11 H -0.091166 0.016131 0.437191 -0.064938 0.565131 -0.010279 12 C 0.082187 0.011963 -0.071671 -0.090533 -0.010279 5.890229 13 H -0.025761 -0.001255 0.065526 0.018012 -0.020614 0.259581 14 H 0.002780 -0.001057 -0.077231 -0.002877 -0.015737 0.506965 15 H 0.009328 -0.011181 0.015327 -0.007978 0.003060 0.366903 16 O -0.007526 0.008284 0.029090 0.005775 -0.005098 0.016434 17 O 0.002804 -0.004361 -0.019609 0.000485 -0.013542 -0.000184 18 H -0.027227 -0.000020 0.009374 0.003143 -0.022567 -0.000902 19 O -0.226224 -0.113439 0.048813 -0.007910 0.020670 0.008504 20 O -0.037503 -0.019127 -0.017096 0.003802 -0.003587 -0.004170 13 14 15 16 17 18 1 C -0.009365 -0.001090 0.002023 0.067251 -0.007505 0.031564 2 H -0.010184 0.002443 -0.011565 0.001779 -0.007670 0.002537 3 H 0.000730 -0.000108 0.002907 0.000477 0.003249 0.000629 4 H 0.000764 0.000053 0.000118 0.019976 -0.003252 0.000023 5 C -0.035348 0.009836 -0.011043 -0.387260 -0.103141 0.008926 6 H 0.000756 0.000903 -0.000813 -0.095145 0.049260 -0.021675 7 C -0.025761 0.002780 0.009328 -0.007526 0.002804 -0.027227 8 H -0.001255 -0.001057 -0.011181 0.008284 -0.004361 -0.000020 9 C 0.065526 -0.077231 0.015327 0.029090 -0.019609 0.009374 10 H 0.018012 -0.002877 -0.007978 0.005775 0.000485 0.003143 11 H -0.020614 -0.015737 0.003060 -0.005098 -0.013542 -0.022567 12 C 0.259581 0.506965 0.366903 0.016434 -0.000184 -0.000902 13 H 0.449417 -0.042459 0.010587 0.039914 0.002794 -0.000192 14 H -0.042459 0.461842 -0.023934 -0.000671 -0.000712 -0.000245 15 H 0.010587 -0.023934 0.399894 0.003312 0.000381 -0.000394 16 O 0.039914 -0.000671 0.003312 9.041664 -0.278445 0.022731 17 O 0.002794 -0.000712 0.000381 -0.278445 8.824174 0.069067 18 H -0.000192 -0.000245 -0.000394 0.022731 0.069067 0.583808 19 O 0.003522 -0.001641 0.001956 0.039365 -0.032172 0.002581 20 O -0.001474 0.000387 -0.000432 0.009036 0.004118 0.011199 19 20 1 C -0.011086 0.016566 2 H -0.002420 0.002439 3 H 0.006055 -0.005199 4 H -0.003108 0.002215 5 C 0.084936 -0.145506 6 H -0.011200 0.066734 7 C -0.226224 -0.037503 8 H -0.113439 -0.019127 9 C 0.048813 -0.017096 10 H -0.007910 0.003802 11 H 0.020670 -0.003587 12 C 0.008504 -0.004170 13 H 0.003522 -0.001474 14 H -0.001641 0.000387 15 H 0.001956 -0.000432 16 O 0.039365 0.009036 17 O -0.032172 0.004118 18 H 0.002581 0.011199 19 O 8.959304 -0.213197 20 O -0.213197 8.865129 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.043915 -0.000359 -0.004938 0.025452 -0.148866 -0.016326 2 H -0.000359 0.010717 0.002176 -0.002248 0.003456 -0.000861 3 H -0.004938 0.002176 -0.001270 -0.001211 0.005281 0.000320 4 H 0.025452 -0.002248 -0.001211 0.016287 -0.043547 -0.001415 5 C -0.148866 0.003456 0.005281 -0.043547 0.752624 0.077551 6 H -0.016326 -0.000861 0.000320 -0.001415 0.077551 -0.055779 7 C 0.009814 0.000726 0.001391 0.000463 0.016135 0.006651 8 H 0.012909 0.000669 -0.000878 0.001240 -0.022591 -0.010246 9 C 0.003568 0.000033 -0.000610 0.000282 -0.011687 -0.006084 10 H 0.000571 0.000051 -0.000118 0.000060 -0.000772 0.000229 11 H 0.000212 0.000280 -0.000149 0.000033 -0.000654 -0.001674 12 C 0.001874 -0.001106 -0.000219 0.000700 -0.005942 0.000295 13 H -0.002602 0.000404 0.000377 -0.000703 0.005272 0.000595 14 H -0.000021 -0.000235 -0.000055 0.000069 -0.000648 -0.000068 15 H 0.000387 0.000268 0.000067 0.000067 -0.000657 -0.000007 16 O 0.021902 0.000789 -0.000016 0.005960 -0.095307 -0.005898 17 O 0.002542 0.000361 -0.000203 0.000280 0.000254 -0.001567 18 H 0.003866 0.000301 -0.000207 0.000449 -0.013253 -0.000172 19 O -0.005527 -0.000116 -0.000085 -0.000709 0.015148 0.005914 20 O 0.023820 0.001373 0.000138 0.002593 -0.104286 -0.068493 7 8 9 10 11 12 1 C 0.009814 0.012909 0.003568 0.000571 0.000212 0.001874 2 H 0.000726 0.000669 0.000033 0.000051 0.000280 -0.001106 3 H 0.001391 -0.000878 -0.000610 -0.000118 -0.000149 -0.000219 4 H 0.000463 0.001240 0.000282 0.000060 0.000033 0.000700 5 C 0.016135 -0.022591 -0.011687 -0.000772 -0.000654 -0.005942 6 H 0.006651 -0.010246 -0.006084 0.000229 -0.001674 0.000295 7 C 0.059811 -0.024025 -0.010576 -0.012894 0.005574 0.008937 8 H -0.024025 0.021820 0.006066 0.000812 0.001702 -0.002407 9 C -0.010576 0.006066 0.016103 0.007949 -0.003561 -0.003604 10 H -0.012894 0.000812 0.007949 0.008415 -0.001305 -0.000782 11 H 0.005574 0.001702 -0.003561 -0.001305 -0.003191 0.000901 12 C 0.008937 -0.002407 -0.003604 -0.000782 0.000901 0.002404 13 H 0.003468 -0.002661 -0.002884 -0.000490 -0.001689 -0.000413 14 H 0.000327 -0.000034 -0.000108 0.000117 0.000151 -0.001261 15 H 0.000684 -0.000436 -0.001313 -0.000596 -0.000153 0.001749 16 O 0.002068 0.000866 -0.000470 -0.000921 -0.000839 -0.000588 17 O -0.003467 0.000945 0.001938 0.000775 0.000157 0.000395 18 H -0.003424 0.001411 0.002841 0.000560 0.000792 0.000062 19 O -0.006463 -0.002833 0.001900 0.002597 -0.001606 -0.000288 20 O -0.002519 0.015909 0.004836 -0.000337 0.001884 0.000056 13 14 15 16 17 18 1 C -0.002602 -0.000021 0.000387 0.021902 0.002542 0.003866 2 H 0.000404 -0.000235 0.000268 0.000789 0.000361 0.000301 3 H 0.000377 -0.000055 0.000067 -0.000016 -0.000203 -0.000207 4 H -0.000703 0.000069 0.000067 0.005960 0.000280 0.000449 5 C 0.005272 -0.000648 -0.000657 -0.095307 0.000254 -0.013253 6 H 0.000595 -0.000068 -0.000007 -0.005898 -0.001567 -0.000172 7 C 0.003468 0.000327 0.000684 0.002068 -0.003467 -0.003424 8 H -0.002661 -0.000034 -0.000436 0.000866 0.000945 0.001411 9 C -0.002884 -0.000108 -0.001313 -0.000470 0.001938 0.002841 10 H -0.000490 0.000117 -0.000596 -0.000921 0.000775 0.000560 11 H -0.001689 0.000151 -0.000153 -0.000839 0.000157 0.000792 12 C -0.000413 -0.001261 0.001749 -0.000588 0.000395 0.000062 13 H 0.002036 0.001062 -0.000238 0.001037 -0.000597 -0.000511 14 H 0.001062 -0.001018 0.001241 0.000093 -0.000020 0.000031 15 H -0.000238 0.001241 -0.002104 0.000059 0.000009 -0.000003 16 O 0.001037 0.000093 0.000059 0.215990 -0.016451 -0.002783 17 O -0.000597 -0.000020 0.000009 -0.016451 0.035547 0.004805 18 H -0.000511 0.000031 -0.000003 -0.002783 0.004805 -0.000811 19 O 0.000242 -0.000075 0.000050 -0.000434 -0.002198 -0.002142 20 O -0.001098 0.000090 0.000020 0.010358 0.000188 0.005747 19 20 1 C -0.005527 0.023820 2 H -0.000116 0.001373 3 H -0.000085 0.000138 4 H -0.000709 0.002593 5 C 0.015148 -0.104286 6 H 0.005914 -0.068493 7 C -0.006463 -0.002519 8 H -0.002833 0.015909 9 C 0.001900 0.004836 10 H 0.002597 -0.000337 11 H -0.001606 0.001884 12 C -0.000288 0.000056 13 H 0.000242 -0.001098 14 H -0.000075 0.000090 15 H 0.000050 0.000020 16 O -0.000434 0.010358 17 O -0.002198 0.000188 18 H -0.002142 0.005747 19 O 0.061099 -0.035085 20 O -0.035085 0.559079 Mulliken charges and spin densities: 1 2 1 C -1.190378 -0.027807 2 H 0.296424 0.016678 3 H 0.211169 -0.000210 4 H 0.199377 0.004102 5 C 0.858204 0.427511 6 H 0.511271 -0.077036 7 C 0.573099 0.052681 8 H 0.520214 -0.001761 9 C -0.423003 0.004620 10 H 0.192914 0.003922 11 H 0.246034 -0.003136 12 C -0.947787 0.000765 13 H 0.295050 0.000609 14 H 0.182552 -0.000362 15 H 0.251544 -0.000905 16 O -0.530943 0.135416 17 O -0.485741 0.023693 18 H 0.327641 -0.002442 19 O -0.553310 0.029390 20 O -0.534332 0.414272 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.483408 -0.007237 5 C 0.858204 0.427511 7 C 1.093313 0.050920 9 C 0.015944 0.005407 12 C -0.218640 0.000106 16 O -0.530943 0.135416 17 O -0.158100 0.021251 19 O -0.553310 0.029390 20 O -0.023061 0.337236 APT charges: 1 1 C -0.000335 2 H 0.002569 3 H 0.020606 4 H 0.022729 5 C 0.561593 6 H -0.126115 7 C 0.282928 8 H -0.030211 9 C 0.069735 10 H -0.016035 11 H 0.003890 12 C 0.057557 13 H -0.000643 14 H -0.006647 15 H -0.010686 16 O -0.388824 17 O -0.227684 18 H 0.241296 19 O -0.352622 20 O -0.103101 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.045568 5 C 0.561593 7 C 0.252718 9 C 0.057590 12 C 0.039581 16 O -0.388824 17 O 0.013612 19 O -0.352622 20 O -0.229216 Electronic spatial extent (au): = 1206.3100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3233 Y= 1.0038 Z= -1.5257 Tot= 3.7920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.3957 YY= -54.7873 ZZ= -57.7253 XY= -3.1322 XZ= -0.8247 YZ= -4.9911 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7596 YY= 1.8488 ZZ= -1.0892 XY= -3.1322 XZ= -0.8247 YZ= -4.9911 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9416 YYY= 4.2369 ZZZ= -2.9642 XYY= -0.2198 XXY= 1.4377 XXZ= 6.3223 XZZ= 1.5207 YZZ= -2.9836 YYZ= 0.4288 XYZ= 5.5367 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -707.4093 YYYY= -466.4506 ZZZZ= -359.0959 XXXY= -8.4409 XXXZ= -2.5495 YYYX= -3.0820 YYYZ= 1.8371 ZZZX= -0.6907 ZZZY= 0.0695 XXYY= -194.6222 XXZZ= -179.7628 YYZZ= -137.1240 XXYZ= -7.6281 YYXZ= -2.4296 ZZXY= 2.4258 N-N= 5.228676892468D+02 E-N=-2.211984529448D+03 KE= 4.949745699255D+02 Exact polarizability: 89.975 6.732 89.562 2.687 1.497 84.485 Approx polarizability: 94.083 8.530 98.693 3.643 1.953 95.108 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00847 -9.52189 -3.39765 -3.17616 2 H(1) 0.01193 53.31696 19.02482 17.78462 3 H(1) 0.00151 6.73249 2.40232 2.24572 4 H(1) 0.00384 17.15887 6.12271 5.72358 5 C(13) 0.03734 41.97916 14.97921 14.00274 6 H(1) -0.00950 -42.44766 -15.14638 -14.15902 7 C(13) -0.01411 -15.86571 -5.66128 -5.29223 8 H(1) 0.00162 7.22507 2.57808 2.41002 9 C(13) 0.00206 2.31103 0.82463 0.77088 10 H(1) 0.00205 9.17443 3.27367 3.06026 11 H(1) -0.00022 -0.96218 -0.34333 -0.32095 12 C(13) -0.00018 -0.20428 -0.07289 -0.06814 13 H(1) -0.00004 -0.17579 -0.06273 -0.05864 14 H(1) -0.00009 -0.40462 -0.14438 -0.13497 15 H(1) -0.00002 -0.10098 -0.03603 -0.03368 16 O(17) 0.02275 -13.79276 -4.92160 -4.60077 17 O(17) 0.00746 -4.52211 -1.61360 -1.50841 18 H(1) -0.00079 -3.51167 -1.25305 -1.17137 19 O(17) 0.04597 -27.86785 -9.94394 -9.29571 20 O(17) 0.04327 -26.23175 -9.36014 -8.74997 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004741 0.001727 -0.006468 2 Atom 0.002796 0.000541 -0.003337 3 Atom -0.003655 -0.001479 0.005133 4 Atom -0.006260 0.009696 -0.003436 5 Atom 0.483057 -0.264291 -0.218766 6 Atom 0.021155 0.045659 -0.066814 7 Atom -0.039075 0.086615 -0.047539 8 Atom 0.000556 -0.002574 0.002018 9 Atom 0.003661 0.000320 -0.003981 10 Atom 0.001519 0.000925 -0.002444 11 Atom 0.000039 -0.000164 0.000125 12 Atom 0.004585 -0.001514 -0.003070 13 Atom 0.005584 -0.002914 -0.002670 14 Atom 0.002405 -0.001092 -0.001313 15 Atom 0.003820 -0.001753 -0.002067 16 Atom 0.471899 -0.263656 -0.208243 17 Atom 0.174652 -0.084319 -0.090334 18 Atom -0.008284 0.000918 0.007366 19 Atom -0.121113 0.051836 0.069277 20 Atom -0.856593 1.373239 -0.516646 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009760 -0.001234 -0.004228 2 Atom 0.006167 -0.002075 -0.002535 3 Atom 0.002969 -0.004492 -0.006611 4 Atom 0.001584 -0.000099 -0.004168 5 Atom -0.002336 0.186468 -0.004336 6 Atom 0.102307 0.047617 0.042659 7 Atom 0.003488 0.005435 0.016969 8 Atom -0.002519 -0.007021 0.004220 9 Atom -0.009545 0.007282 -0.006401 10 Atom -0.003264 0.001442 0.000062 11 Atom -0.003794 0.003909 -0.002413 12 Atom -0.000966 0.000671 -0.000465 13 Atom 0.000537 0.001776 0.000232 14 Atom -0.000824 0.000837 -0.000102 15 Atom -0.000824 -0.001265 0.000313 16 Atom -0.307005 0.398010 -0.150118 17 Atom -0.049235 -0.070359 0.046620 18 Atom 0.007821 0.001936 0.001782 19 Atom -0.073313 -0.120710 0.222355 20 Atom 0.403846 0.173712 0.986266 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0093 -1.245 -0.444 -0.415 -0.3443 0.5870 0.7327 1 C(13) Bbb -0.0045 -0.606 -0.216 -0.202 0.5874 -0.4742 0.6559 Bcc 0.0138 1.851 0.660 0.617 0.7324 0.6562 -0.1816 Baa -0.0050 -2.683 -0.957 -0.895 -0.4139 0.7148 0.5637 2 H(1) Bbb -0.0038 -2.009 -0.717 -0.670 0.5376 -0.3078 0.7850 Bcc 0.0088 4.691 1.674 1.565 0.7346 0.6279 -0.2569 Baa -0.0057 -3.063 -1.093 -1.022 0.7113 -0.6914 -0.1264 3 H(1) Bbb -0.0054 -2.898 -1.034 -0.967 0.6145 0.5244 0.5894 Bcc 0.0112 5.961 2.127 1.988 -0.3412 -0.4970 0.7979 Baa -0.0065 -3.449 -1.231 -1.150 0.9785 -0.1359 -0.1551 4 H(1) Bbb -0.0046 -2.444 -0.872 -0.815 0.1860 0.2562 0.9486 Bcc 0.0110 5.893 2.103 1.966 0.0892 0.9570 -0.2760 Baa -0.2684 -36.022 -12.854 -12.016 -0.1788 0.6609 0.7288 5 C(13) Bbb -0.2611 -35.037 -12.502 -11.687 0.1629 0.7504 -0.6406 Bcc 0.5295 71.059 25.356 23.703 0.9703 -0.0042 0.2418 Baa -0.0877 -46.819 -16.706 -15.617 -0.4391 0.0499 0.8971 6 H(1) Bbb -0.0669 -35.710 -12.742 -11.911 -0.6258 0.6994 -0.3452 Bcc 0.1547 82.528 29.448 27.529 0.6447 0.7129 0.2759 Baa -0.0516 -6.929 -2.472 -2.311 -0.3706 -0.1039 0.9230 7 C(13) Bbb -0.0372 -4.996 -1.783 -1.666 0.9282 -0.0760 0.3641 Bcc 0.0889 11.924 4.255 3.978 0.0323 0.9917 0.1247 Baa -0.0062 -3.317 -1.184 -1.106 0.5741 -0.4183 0.7039 8 H(1) Bbb -0.0040 -2.113 -0.754 -0.705 0.5462 0.8361 0.0514 Bcc 0.0102 5.430 1.938 1.811 -0.6100 0.3550 0.7085 Baa -0.0087 -1.161 -0.414 -0.387 -0.1932 0.4253 0.8842 9 C(13) Bbb -0.0077 -1.028 -0.367 -0.343 0.6992 0.6919 -0.1800 Bcc 0.0163 2.189 0.781 0.730 0.6884 -0.5834 0.4310 Baa -0.0034 -1.797 -0.641 -0.599 -0.4867 -0.3815 0.7859 10 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 0.4556 0.6567 0.6010 Bcc 0.0047 2.481 0.885 0.828 0.7453 -0.6505 0.1459 Baa -0.0044 -2.325 -0.830 -0.775 0.7780 0.4542 -0.4341 11 H(1) Bbb -0.0024 -1.299 -0.464 -0.433 -0.0222 0.7104 0.7035 Bcc 0.0068 3.624 1.293 1.209 0.6279 -0.5377 0.5628 Baa -0.0032 -0.432 -0.154 -0.144 -0.0546 0.2336 0.9708 12 C(13) Bbb -0.0016 -0.212 -0.076 -0.071 0.1744 0.9595 -0.2211 Bcc 0.0048 0.644 0.230 0.215 0.9832 -0.1572 0.0931 Baa -0.0031 -1.664 -0.594 -0.555 -0.1293 -0.5751 0.8078 13 H(1) Bbb -0.0029 -1.530 -0.546 -0.510 -0.1682 0.8155 0.5537 Bcc 0.0060 3.194 1.140 1.065 0.9772 0.0643 0.2022 Baa -0.0015 -0.808 -0.288 -0.269 -0.2559 -0.2756 0.9266 14 H(1) Bbb -0.0012 -0.666 -0.238 -0.222 0.1389 0.9381 0.3174 Bcc 0.0028 1.474 0.526 0.492 0.9567 -0.2099 0.2018 Baa -0.0024 -1.263 -0.451 -0.421 0.1578 -0.2722 0.9492 15 H(1) Bbb -0.0018 -0.982 -0.350 -0.328 0.1924 0.9513 0.2408 Bcc 0.0042 2.245 0.801 0.749 0.9686 -0.1446 -0.2025 Baa -0.3948 28.564 10.192 9.528 -0.2796 0.3630 0.8888 16 O(17) Bbb -0.3737 27.039 9.648 9.019 0.4243 0.8772 -0.2248 Bcc 0.7684 -55.604 -19.841 -18.547 0.8613 -0.3143 0.3993 Baa -0.1354 9.795 3.495 3.267 0.0746 -0.6323 0.7711 17 O(17) Bbb -0.0690 4.995 1.782 1.666 0.3192 0.7477 0.5822 Bcc 0.2044 -14.790 -5.278 -4.933 0.9448 -0.2027 -0.2576 Baa -0.0128 -6.823 -2.435 -2.276 0.8701 -0.4912 -0.0402 18 H(1) Bbb 0.0037 1.971 0.703 0.658 0.3876 0.7323 -0.5600 Bcc 0.0091 4.852 1.731 1.618 0.3045 0.4717 0.8275 Baa -0.1923 13.918 4.966 4.642 0.6878 -0.3649 0.6275 19 O(17) Bbb -0.1334 9.655 3.445 3.221 0.6629 0.6681 -0.3381 Bcc 0.3258 -23.573 -8.411 -7.863 -0.2958 0.6485 0.7014 Baa -0.9377 67.854 24.212 22.634 -0.1185 -0.3722 0.9206 20 O(17) Bbb -0.9275 67.110 23.946 22.385 0.9801 -0.1927 0.0483 Bcc 1.8652 -134.964 -48.158 -45.019 0.1595 0.9079 0.3876 --------------------------------------------------------------------------------- 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 ----1857.2465 -4.5064 -0.0013 -0.0007 -0.0006 4.9504 Low frequencies --- 9.0560 66.2605 112.8438 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 24.8646336 10.0066261 10.3944325 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 -- -1857.2464 66.2437 112.8350 Red. masses -- 1.1152 2.7693 4.1398 Frc consts -- 2.2664 0.0072 0.0311 IR Inten -- 475.9329 0.6137 6.5146 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.04 -0.07 -0.16 0.02 -0.05 2 1 0.00 0.00 0.00 0.03 -0.11 -0.18 -0.11 -0.02 -0.21 3 1 0.00 0.00 0.00 -0.14 -0.03 -0.06 -0.34 0.04 -0.04 4 1 0.00 -0.01 0.00 0.06 -0.01 0.00 -0.10 0.04 0.06 5 6 -0.05 -0.01 -0.02 0.01 -0.02 -0.02 -0.07 0.02 0.01 6 1 0.52 0.80 0.28 -0.02 0.01 0.02 -0.03 0.00 -0.03 7 6 0.02 0.00 0.00 -0.03 -0.03 -0.04 0.00 0.04 0.05 8 1 0.00 0.00 0.00 -0.04 -0.02 -0.05 0.10 0.08 0.07 9 6 0.00 0.00 0.00 -0.03 -0.07 -0.06 -0.07 0.03 0.14 10 1 0.01 0.00 0.01 0.12 0.01 -0.26 -0.18 -0.02 0.27 11 1 0.00 0.00 0.00 -0.11 -0.31 -0.07 -0.08 0.20 0.12 12 6 0.00 0.00 0.00 -0.12 0.15 0.21 0.03 -0.15 0.04 13 1 0.00 0.00 0.00 -0.28 0.04 0.45 0.10 -0.04 -0.24 14 1 0.00 0.00 0.00 -0.10 0.13 0.17 -0.06 -0.09 0.23 15 1 0.00 0.00 0.00 -0.06 0.43 0.24 0.14 -0.45 0.05 16 8 0.01 0.00 0.01 0.08 0.00 -0.02 -0.08 0.09 -0.01 17 8 0.00 0.00 0.00 0.17 -0.01 0.03 0.28 -0.05 0.11 18 1 -0.01 0.01 0.02 0.02 0.03 0.01 -0.10 0.09 -0.01 19 8 -0.02 0.01 -0.01 -0.04 -0.01 -0.04 0.00 0.00 -0.09 20 8 0.00 -0.06 0.00 -0.05 0.02 0.00 0.05 -0.01 -0.17 4 5 6 A A A Frequencies -- 152.3601 171.8721 197.0078 Red. masses -- 1.1792 2.6096 5.0226 Frc consts -- 0.0161 0.0454 0.1149 IR Inten -- 0.1555 0.5136 4.0470 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 0.19 -0.05 0.04 -0.04 -0.11 0.02 2 1 -0.15 0.35 0.46 0.29 -0.38 -0.07 -0.04 -0.05 -0.03 3 1 0.57 -0.16 0.03 -0.02 0.08 0.02 -0.05 -0.21 0.04 4 1 -0.31 -0.13 -0.39 0.47 0.11 0.21 -0.06 -0.12 -0.04 5 6 0.01 0.00 -0.01 -0.01 0.00 -0.02 0.01 -0.06 0.12 6 1 0.02 0.01 -0.05 0.02 0.02 -0.12 0.00 -0.06 0.05 7 6 -0.01 -0.02 0.01 -0.03 -0.01 0.06 -0.02 -0.08 0.09 8 1 -0.02 -0.04 0.01 -0.05 -0.06 0.06 0.02 -0.01 0.09 9 6 -0.01 -0.01 0.01 0.01 0.04 0.03 0.01 -0.03 0.05 10 1 0.01 -0.01 0.00 0.03 0.04 0.04 0.07 -0.02 0.06 11 1 0.00 -0.01 0.01 0.07 0.06 0.04 0.10 -0.01 0.07 12 6 -0.03 0.02 -0.01 -0.03 0.08 -0.09 -0.11 0.10 -0.15 13 1 -0.04 0.01 0.00 0.05 0.01 0.12 -0.11 0.03 0.02 14 1 -0.01 0.03 -0.04 0.08 -0.02 -0.35 0.08 0.10 -0.45 15 1 -0.06 0.03 -0.02 -0.26 0.26 -0.14 -0.41 0.27 -0.22 16 8 -0.03 0.01 -0.02 -0.17 0.04 -0.04 0.14 0.01 0.11 17 8 0.07 -0.03 0.01 0.09 -0.09 0.01 -0.08 0.19 0.16 18 1 -0.03 0.01 -0.02 -0.12 0.01 -0.09 -0.07 0.13 0.25 19 8 -0.03 0.01 0.02 -0.05 0.02 0.08 -0.05 -0.06 -0.07 20 8 0.00 0.00 -0.02 0.00 -0.02 -0.05 0.12 0.00 -0.28 7 8 9 A A A Frequencies -- 208.8100 262.5311 281.1804 Red. masses -- 2.3490 1.8307 2.6693 Frc consts -- 0.0603 0.0743 0.1243 IR Inten -- 0.2192 1.7974 3.0515 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 0.10 -0.02 0.08 0.06 -0.02 0.03 2 1 0.06 -0.04 -0.06 0.11 -0.13 0.16 0.05 -0.09 0.19 3 1 0.00 -0.03 -0.02 0.15 0.05 0.06 0.20 -0.01 0.02 4 1 0.07 -0.02 0.01 0.18 0.03 0.09 0.10 0.01 -0.04 5 6 0.04 -0.02 -0.01 -0.03 -0.02 0.01 -0.06 -0.01 -0.02 6 1 0.01 0.04 0.02 -0.04 -0.06 -0.01 -0.09 -0.06 0.06 7 6 -0.01 -0.03 0.00 -0.02 -0.01 -0.05 -0.01 0.04 -0.07 8 1 0.04 -0.10 0.02 -0.05 0.06 -0.06 0.12 0.11 -0.04 9 6 -0.05 0.11 0.12 0.00 -0.01 -0.09 -0.08 0.13 0.08 10 1 -0.02 0.06 0.36 0.05 0.01 -0.12 -0.14 0.07 0.28 11 1 -0.07 0.34 0.11 -0.02 -0.06 -0.09 -0.14 0.33 0.06 12 6 -0.07 0.10 -0.04 -0.01 0.03 -0.01 0.00 -0.01 0.02 13 1 -0.18 0.23 -0.45 -0.21 0.15 -0.41 0.27 -0.09 0.32 14 1 -0.11 0.37 0.24 -0.15 0.31 0.42 0.06 -0.31 -0.31 15 1 0.06 -0.29 -0.03 0.32 -0.33 0.06 -0.24 0.23 -0.03 16 8 0.13 -0.11 0.02 -0.05 0.04 -0.01 0.05 -0.01 -0.01 17 8 0.01 -0.10 -0.06 0.01 0.09 0.09 0.03 0.05 0.03 18 1 0.04 -0.09 -0.08 -0.08 0.08 0.13 -0.03 0.04 0.07 19 8 -0.06 0.01 -0.01 0.02 -0.05 -0.06 0.07 -0.09 -0.19 20 8 -0.04 0.07 0.01 -0.03 -0.06 0.01 -0.09 -0.05 0.10 10 11 12 A A A Frequencies -- 306.1068 349.7632 401.8467 Red. masses -- 3.3120 3.2394 3.5145 Frc consts -- 0.1828 0.2335 0.3344 IR Inten -- 0.2147 1.8585 1.3526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.21 0.16 0.04 -0.10 -0.04 -0.07 -0.01 0.06 2 1 -0.02 0.14 0.22 0.04 -0.19 0.06 -0.09 0.07 0.07 3 1 -0.05 0.57 0.07 0.15 -0.24 -0.02 -0.10 0.19 0.02 4 1 -0.02 0.14 0.49 0.12 0.00 -0.25 -0.17 -0.12 0.27 5 6 -0.01 0.00 -0.11 -0.12 0.02 0.00 0.05 -0.14 -0.08 6 1 -0.05 -0.13 -0.15 -0.18 -0.06 -0.02 0.09 0.08 -0.08 7 6 -0.03 -0.05 -0.04 -0.10 0.09 -0.05 0.03 -0.13 -0.04 8 1 -0.07 -0.17 -0.05 -0.24 0.02 -0.07 0.02 -0.23 -0.04 9 6 -0.07 0.00 0.02 -0.01 0.17 -0.11 0.13 0.05 0.01 10 1 -0.08 -0.02 0.10 -0.07 0.16 -0.11 0.22 0.03 0.16 11 1 -0.10 0.08 0.01 -0.01 0.14 -0.11 0.10 0.17 0.00 12 6 -0.07 -0.03 0.01 0.15 0.00 0.07 0.20 0.06 0.03 13 1 -0.02 -0.04 0.07 0.33 -0.01 0.14 0.27 0.04 0.12 14 1 -0.05 -0.08 -0.06 -0.03 -0.24 0.17 0.16 -0.06 0.01 15 1 -0.12 0.02 0.00 0.33 0.02 0.12 0.23 0.12 0.04 16 8 0.12 -0.05 -0.09 0.08 -0.08 0.05 -0.05 -0.08 -0.10 17 8 0.05 0.08 -0.04 -0.02 -0.02 0.06 -0.01 0.06 0.10 18 1 0.12 0.00 0.05 0.27 -0.14 0.15 -0.47 0.15 0.09 19 8 -0.02 0.00 0.13 -0.07 0.07 0.11 -0.13 -0.01 -0.01 20 8 0.03 -0.16 -0.07 0.00 -0.07 -0.13 -0.09 0.14 -0.02 13 14 15 A A A Frequencies -- 459.1392 472.5365 588.9412 Red. masses -- 1.1990 4.6228 4.4448 Frc consts -- 0.1489 0.6082 0.9083 IR Inten -- 58.4387 17.1111 4.7741 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 0.09 0.11 0.24 -0.20 2 1 0.00 -0.02 0.03 -0.03 -0.06 0.17 0.12 0.25 -0.29 3 1 0.01 0.04 -0.01 0.02 0.05 0.08 0.05 0.12 -0.17 4 1 0.00 -0.01 0.03 0.01 0.01 0.12 0.12 0.27 -0.29 5 6 -0.01 -0.03 -0.04 -0.08 0.04 0.09 0.03 0.13 -0.07 6 1 0.01 0.04 0.00 -0.12 -0.06 0.13 -0.04 -0.09 -0.19 7 6 0.02 -0.01 -0.01 -0.08 -0.04 0.18 0.02 0.02 0.08 8 1 0.07 -0.04 0.00 -0.04 0.07 0.18 0.17 0.00 0.11 9 6 0.01 -0.02 0.03 0.13 -0.02 0.05 0.11 -0.09 0.11 10 1 0.01 -0.03 0.05 0.18 0.03 -0.11 0.13 -0.05 -0.07 11 1 0.04 0.00 0.03 0.31 -0.18 0.10 0.20 -0.24 0.13 12 6 -0.01 0.00 0.00 0.14 0.04 0.01 0.06 0.01 0.00 13 1 -0.04 0.00 -0.01 0.14 0.06 -0.03 -0.04 0.03 -0.07 14 1 0.01 0.03 -0.02 0.13 0.06 0.05 0.17 0.16 -0.07 15 1 -0.05 0.00 -0.01 0.17 -0.01 0.01 -0.06 -0.02 -0.03 16 8 -0.05 -0.01 -0.04 0.07 0.16 0.03 0.02 -0.08 0.05 17 8 0.00 0.02 0.04 0.05 0.02 -0.24 -0.06 -0.05 0.16 18 1 0.84 -0.35 0.36 0.53 -0.07 -0.23 -0.08 -0.07 0.19 19 8 0.00 0.02 -0.02 -0.14 -0.15 -0.08 -0.06 0.01 -0.06 20 8 0.01 0.05 0.00 -0.14 -0.04 -0.05 -0.18 -0.14 -0.04 16 17 18 A A A Frequencies -- 617.7756 687.5742 739.4310 Red. masses -- 3.1708 5.2171 2.0410 Frc consts -- 0.7130 1.4532 0.6575 IR Inten -- 6.4097 11.1239 4.0144 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.11 -0.07 -0.01 -0.14 0.11 0.03 -0.02 0.00 2 1 0.05 0.34 -0.28 -0.02 0.17 -0.17 0.00 0.24 -0.13 3 1 -0.10 0.01 -0.04 -0.22 -0.25 0.14 -0.10 0.05 -0.01 4 1 -0.10 0.01 -0.07 -0.23 -0.30 0.15 -0.18 -0.20 0.15 5 6 0.19 0.04 0.07 0.25 -0.08 0.12 0.16 -0.07 0.00 6 1 0.18 0.04 0.07 0.05 -0.08 -0.13 0.14 0.08 -0.07 7 6 -0.06 -0.14 -0.09 0.11 0.05 -0.13 -0.05 0.11 0.13 8 1 -0.27 -0.13 -0.14 0.12 0.13 -0.13 0.05 0.12 0.15 9 6 -0.06 0.07 -0.10 0.02 -0.03 0.01 -0.08 0.12 -0.01 10 1 -0.02 -0.01 0.29 -0.04 -0.11 0.28 -0.01 0.24 -0.50 11 1 -0.16 0.39 -0.13 -0.11 0.25 -0.04 0.04 -0.37 0.03 12 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.03 0.01 0.00 13 1 0.09 -0.02 0.13 -0.11 -0.02 0.03 0.28 0.08 -0.09 14 1 -0.12 -0.17 0.07 0.05 0.08 -0.03 -0.14 -0.21 -0.01 15 1 0.16 0.10 0.05 -0.03 0.08 0.00 -0.04 -0.20 -0.01 16 8 -0.06 0.11 0.10 -0.04 0.07 0.04 -0.02 -0.05 -0.05 17 8 -0.02 -0.04 0.02 0.01 0.02 -0.04 0.01 0.02 0.00 18 1 0.24 -0.07 0.01 0.20 0.01 -0.07 0.03 -0.05 0.10 19 8 -0.06 -0.16 0.02 0.01 0.25 -0.01 0.00 -0.04 -0.02 20 8 0.04 -0.01 0.00 -0.23 -0.20 -0.08 -0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 845.9935 924.1933 959.6045 Red. masses -- 1.4511 2.5781 1.6324 Frc consts -- 0.6119 1.2974 0.8856 IR Inten -- 17.6206 32.6879 9.7583 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.02 -0.07 -0.09 0.02 -0.03 -0.01 2 1 0.01 0.07 -0.04 -0.11 -0.12 0.37 -0.01 0.10 0.01 3 1 -0.02 0.03 -0.01 0.23 0.56 -0.24 -0.01 0.10 -0.04 4 1 -0.05 -0.05 0.04 -0.03 -0.18 0.41 -0.09 -0.13 0.13 5 6 0.02 -0.02 0.00 0.02 -0.07 -0.09 0.03 -0.01 -0.01 6 1 0.03 0.03 -0.04 -0.04 -0.04 0.00 -0.02 0.02 0.02 7 6 -0.03 0.09 0.12 0.03 0.02 0.04 -0.06 0.11 -0.06 8 1 -0.04 0.17 0.11 0.11 -0.03 0.06 -0.25 0.14 -0.10 9 6 0.01 -0.03 -0.06 0.00 0.02 -0.02 -0.04 -0.05 0.04 10 1 -0.35 -0.17 0.24 -0.06 0.02 -0.05 -0.25 -0.08 -0.02 11 1 0.22 0.39 -0.01 0.09 0.04 0.00 -0.30 -0.09 -0.03 12 6 0.01 -0.03 -0.04 -0.03 -0.01 -0.02 0.13 0.01 0.05 13 1 -0.39 -0.17 0.22 -0.04 -0.04 0.07 -0.15 0.06 -0.18 14 1 -0.05 0.12 0.17 -0.11 -0.06 0.07 0.50 0.43 -0.20 15 1 0.29 0.36 0.05 0.11 0.06 0.02 -0.30 -0.01 -0.06 16 8 0.00 -0.06 -0.04 0.09 0.19 0.01 0.00 0.02 -0.01 17 8 0.01 0.02 -0.01 -0.09 -0.13 0.10 -0.01 -0.01 0.01 18 1 -0.04 -0.02 0.06 0.02 -0.01 -0.10 0.00 -0.01 0.01 19 8 0.00 -0.03 -0.01 0.00 0.02 0.00 -0.05 -0.05 0.01 20 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.02 22 23 24 A A A Frequencies -- 1001.3196 1031.9792 1042.9629 Red. masses -- 5.3022 4.1070 3.9485 Frc consts -- 3.1322 2.5770 2.5306 IR Inten -- 18.1825 17.2061 3.0839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.02 0.04 -0.01 -0.14 0.01 0.02 0.15 2 1 -0.02 -0.31 0.16 -0.07 0.14 0.17 0.09 0.07 -0.28 3 1 0.16 -0.01 -0.02 0.15 0.55 -0.27 -0.28 -0.57 0.30 4 1 0.20 0.21 -0.11 -0.07 -0.17 0.31 -0.08 0.04 -0.25 5 6 0.03 -0.03 0.00 -0.03 -0.05 0.04 -0.01 0.06 -0.02 6 1 0.13 0.11 0.09 -0.01 0.15 0.20 0.09 0.19 -0.05 7 6 0.26 0.18 -0.07 -0.19 -0.11 0.03 -0.11 -0.06 0.03 8 1 0.13 -0.02 -0.08 -0.26 0.11 0.00 -0.08 -0.09 0.03 9 6 0.10 0.11 -0.05 -0.03 -0.05 0.01 -0.05 -0.02 0.02 10 1 -0.12 0.10 -0.13 0.04 -0.06 0.12 -0.15 -0.02 -0.05 11 1 -0.11 0.09 -0.11 -0.07 -0.02 0.00 -0.01 -0.08 0.03 12 6 -0.10 -0.12 0.06 0.04 0.04 0.01 0.05 0.01 -0.01 13 1 -0.32 -0.11 -0.05 0.11 0.06 -0.04 -0.03 0.00 0.00 14 1 0.10 0.13 -0.07 0.07 0.02 -0.03 0.09 0.09 0.00 15 1 -0.36 -0.10 -0.01 0.01 -0.02 0.00 0.06 0.08 -0.01 16 8 -0.02 -0.02 0.05 -0.06 -0.08 0.11 0.10 0.11 -0.20 17 8 0.01 0.03 -0.02 0.05 0.07 -0.06 -0.08 -0.12 0.10 18 1 0.03 0.04 -0.04 0.02 0.03 0.01 0.01 -0.08 0.02 19 8 0.03 -0.25 0.18 0.27 0.03 0.06 0.19 -0.05 0.06 20 8 -0.19 0.10 -0.14 -0.14 0.08 -0.10 -0.12 0.07 -0.07 25 26 27 A A A Frequencies -- 1060.7514 1087.3530 1124.1974 Red. masses -- 1.9762 1.6844 2.0014 Frc consts -- 1.3101 1.1734 1.4903 IR Inten -- 6.2268 11.2993 0.2190 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.01 -0.10 0.05 -0.02 -0.05 0.02 0.00 2 1 0.03 0.34 -0.16 -0.05 -0.41 0.23 -0.02 -0.20 0.08 3 1 -0.18 0.04 0.00 0.25 -0.01 -0.03 0.11 -0.05 0.01 4 1 -0.22 -0.26 0.13 0.28 0.31 -0.12 0.13 0.15 -0.06 5 6 -0.07 0.02 -0.01 0.12 -0.03 0.07 0.09 -0.02 0.00 6 1 -0.07 0.00 -0.04 0.07 0.04 0.12 0.00 0.03 0.10 7 6 -0.06 0.03 -0.01 -0.07 0.03 0.05 -0.12 -0.09 -0.03 8 1 -0.34 0.20 -0.09 -0.33 0.31 -0.03 -0.03 -0.29 0.00 9 6 0.19 0.05 -0.02 0.04 -0.04 -0.03 0.05 0.16 0.03 10 1 0.41 0.05 0.18 0.22 -0.07 0.23 -0.12 0.20 -0.30 11 1 0.16 0.18 -0.03 -0.08 0.14 -0.07 0.32 -0.14 0.11 12 6 -0.11 -0.09 0.07 -0.03 0.02 0.04 0.01 -0.13 0.02 13 1 -0.09 -0.05 -0.04 0.18 0.08 -0.06 -0.48 -0.19 0.03 14 1 -0.02 -0.07 -0.06 -0.01 -0.08 -0.07 0.19 0.28 0.05 15 1 -0.32 -0.21 0.02 -0.12 -0.17 0.00 -0.15 0.15 -0.01 16 8 0.02 0.01 -0.03 0.01 -0.01 -0.09 -0.02 0.00 0.02 17 8 -0.01 -0.02 0.01 -0.01 -0.02 0.02 0.00 0.01 -0.01 18 1 -0.03 -0.01 0.00 -0.01 -0.06 0.07 -0.01 0.01 0.00 19 8 0.00 0.00 -0.01 0.00 0.02 -0.02 0.02 0.06 -0.04 20 8 0.01 0.01 0.01 0.01 -0.02 0.00 0.02 -0.02 0.01 28 29 30 A A A Frequencies -- 1175.2391 1189.8594 1265.2609 Red. masses -- 2.8229 1.9638 1.5178 Frc consts -- 2.2972 1.6381 1.4316 IR Inten -- 8.2345 6.0445 9.8041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.10 0.04 0.04 0.05 -0.02 -0.01 -0.03 -0.03 2 1 -0.07 -0.24 0.17 0.04 0.13 -0.08 -0.05 0.03 0.12 3 1 0.01 -0.11 0.04 0.00 0.06 -0.03 0.01 0.13 -0.07 4 1 -0.02 -0.09 0.13 0.00 0.03 -0.05 0.04 -0.02 0.09 5 6 0.11 0.17 -0.15 -0.01 -0.10 0.10 -0.03 0.07 0.11 6 1 0.25 0.11 -0.43 -0.30 0.00 0.64 0.28 0.00 -0.42 7 6 -0.11 0.12 -0.12 -0.01 0.08 -0.14 0.04 -0.07 -0.02 8 1 -0.25 -0.15 -0.15 -0.08 0.15 -0.15 -0.03 0.52 -0.05 9 6 0.04 -0.08 0.13 0.01 -0.02 0.14 -0.04 0.05 0.05 10 1 0.19 -0.03 0.04 0.07 0.04 -0.10 0.31 0.14 -0.04 11 1 0.30 -0.11 0.20 0.21 -0.20 0.20 -0.26 -0.19 0.00 12 6 -0.03 0.03 -0.06 -0.02 0.00 -0.08 0.03 -0.05 -0.06 13 1 0.12 -0.02 0.14 0.00 -0.08 0.16 -0.19 -0.13 0.09 14 1 -0.20 -0.12 0.10 -0.18 -0.07 0.14 0.00 0.11 0.11 15 1 0.26 0.04 0.02 0.28 0.14 0.01 0.12 0.21 -0.02 16 8 -0.02 -0.02 0.08 0.00 0.01 -0.06 0.01 -0.02 -0.05 17 8 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 18 1 0.00 0.02 0.00 -0.04 0.00 -0.01 0.02 -0.03 0.03 19 8 0.01 -0.07 0.01 -0.02 -0.02 0.03 -0.01 -0.01 0.02 20 8 0.00 0.01 0.00 0.01 0.00 -0.02 -0.01 0.00 0.01 31 32 33 A A A Frequencies -- 1274.7836 1318.5925 1330.9595 Red. masses -- 2.2020 1.2881 1.2929 Frc consts -- 2.1084 1.3196 1.3494 IR Inten -- 63.8963 0.8107 6.9705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.04 0.00 -0.01 -0.02 0.00 0.01 0.02 2 1 -0.10 0.02 0.29 -0.03 0.05 0.03 0.03 -0.08 -0.03 3 1 -0.06 0.04 -0.05 0.02 0.08 -0.04 -0.01 -0.08 0.04 4 1 -0.05 -0.19 0.34 0.05 0.02 0.01 -0.06 -0.02 -0.03 5 6 0.05 0.26 0.08 -0.01 0.01 0.08 0.03 -0.01 -0.09 6 1 -0.18 0.01 0.64 0.15 0.03 -0.23 -0.13 0.01 0.23 7 6 0.04 -0.02 0.01 -0.04 -0.04 -0.09 -0.07 0.02 -0.01 8 1 0.17 -0.34 0.06 0.42 0.31 0.01 0.60 0.31 0.14 9 6 -0.02 0.00 -0.04 0.00 -0.01 -0.02 -0.06 -0.01 -0.04 10 1 -0.03 -0.01 0.02 -0.38 -0.08 -0.07 0.57 0.07 0.17 11 1 0.02 0.04 -0.03 0.59 0.11 0.13 0.04 0.07 -0.02 12 6 0.00 0.00 0.02 -0.02 0.03 0.06 0.02 -0.04 0.01 13 1 0.02 0.02 -0.04 0.13 0.11 -0.10 -0.06 -0.02 -0.05 14 1 0.04 0.02 -0.03 0.05 -0.04 -0.11 0.12 0.11 -0.03 15 1 -0.05 -0.01 0.00 -0.09 -0.13 0.03 0.00 0.09 0.00 16 8 -0.02 -0.06 -0.10 0.01 0.00 -0.03 -0.01 0.01 0.03 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 -0.09 0.15 -0.01 0.02 -0.03 -0.02 0.00 0.01 19 8 -0.02 -0.01 0.00 -0.01 -0.01 0.03 -0.01 -0.01 0.03 20 8 -0.01 -0.02 -0.02 0.01 0.00 0.00 0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 1374.1050 1414.8947 1419.4579 Red. masses -- 1.4820 1.5282 1.2878 Frc consts -- 1.6487 1.8025 1.5287 IR Inten -- 2.2574 3.5675 4.3328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.02 -0.05 -0.11 0.07 2 1 0.02 -0.11 0.00 0.03 -0.07 -0.03 -0.04 0.37 -0.35 3 1 -0.03 -0.08 0.04 -0.02 0.01 0.01 0.22 0.43 -0.07 4 1 -0.09 -0.06 -0.02 -0.07 -0.04 -0.06 0.31 0.22 -0.28 5 6 0.04 0.05 -0.12 0.00 0.02 -0.07 0.02 0.03 -0.02 6 1 -0.10 -0.04 0.31 -0.03 -0.09 0.18 -0.02 0.01 0.08 7 6 0.00 -0.10 0.01 0.13 -0.05 0.03 -0.01 0.01 0.00 8 1 0.01 0.66 -0.02 -0.56 0.29 -0.15 0.04 -0.01 0.01 9 6 0.09 0.03 0.03 -0.14 -0.01 -0.01 -0.01 -0.01 0.00 10 1 -0.48 -0.06 -0.09 0.15 0.07 -0.09 0.06 0.00 0.03 11 1 -0.28 -0.11 -0.06 0.59 0.12 0.18 0.00 0.00 0.00 12 6 -0.01 0.03 -0.02 0.03 -0.01 0.03 0.06 0.03 -0.01 13 1 -0.02 -0.02 0.11 0.00 0.05 -0.12 -0.28 -0.04 0.04 14 1 -0.11 -0.09 0.04 0.07 0.04 0.00 -0.15 -0.24 0.09 15 1 0.00 -0.12 -0.02 -0.10 0.08 0.00 -0.21 -0.12 -0.07 16 8 -0.01 -0.01 0.03 0.00 0.00 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 0.03 -0.01 0.01 -0.01 -0.03 -0.03 0.04 19 8 -0.02 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 20 8 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1426.9258 1482.4611 1494.6566 Red. masses -- 1.2604 1.0449 1.0586 Frc consts -- 1.5120 1.3529 1.3934 IR Inten -- 9.2325 7.3064 1.9906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.04 -0.04 0.02 -0.01 -0.01 -0.02 -0.03 2 1 -0.02 0.18 -0.19 0.08 0.02 -0.45 -0.17 0.46 0.26 3 1 0.09 0.25 -0.04 0.64 -0.28 0.03 -0.15 -0.36 0.07 4 1 0.14 0.11 -0.19 0.00 -0.07 0.51 0.44 0.24 0.27 5 6 0.01 0.02 -0.02 -0.02 0.01 0.01 0.00 -0.03 -0.04 6 1 -0.01 0.00 0.05 -0.02 0.01 -0.01 -0.04 0.00 0.02 7 6 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 -0.04 0.03 0.00 -0.01 0.03 -0.01 -0.04 0.07 -0.01 9 6 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 1 -0.07 0.00 -0.02 0.00 0.01 0.00 -0.04 -0.03 0.11 11 1 -0.07 -0.02 -0.02 0.00 -0.01 0.01 0.01 -0.12 0.01 12 6 -0.11 -0.06 0.01 0.00 0.00 0.01 0.01 -0.02 0.01 13 1 0.47 0.08 -0.14 -0.05 0.01 -0.03 0.03 0.08 -0.25 14 1 0.26 0.36 -0.19 0.03 -0.05 -0.09 -0.08 -0.10 0.07 15 1 0.42 0.28 0.15 0.09 0.00 0.03 -0.07 0.26 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.03 0.00 0.00 -0.01 0.02 0.03 -0.04 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 -- 1501.3562 1508.9068 1519.8285 Red. masses -- 1.0541 1.0592 1.0647 Frc consts -- 1.3999 1.4209 1.4489 IR Inten -- 2.5930 6.4711 11.6334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 2 1 -0.08 0.20 0.12 0.02 -0.02 -0.09 -0.04 0.15 0.00 3 1 -0.08 -0.12 0.02 0.10 0.00 0.00 0.02 -0.08 0.01 4 1 0.19 0.10 0.09 -0.03 -0.02 0.04 0.13 0.07 0.09 5 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 6 1 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 7 6 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.00 0.03 0.01 0.06 0.00 0.01 -0.02 0.00 0.00 9 6 -0.01 -0.04 0.04 0.02 -0.04 0.02 -0.02 0.02 -0.04 10 1 0.13 0.13 -0.49 0.00 0.04 -0.33 -0.01 -0.05 0.26 11 1 -0.09 0.52 -0.02 -0.08 0.36 -0.03 0.14 -0.23 0.02 12 6 -0.01 0.02 0.00 0.02 -0.03 -0.02 -0.01 0.01 -0.04 13 1 -0.11 -0.09 0.25 0.36 0.03 -0.02 0.26 -0.16 0.55 14 1 0.15 0.05 -0.21 -0.19 0.20 0.49 0.07 0.43 0.20 15 1 0.21 -0.33 0.04 -0.43 0.27 -0.11 -0.13 -0.37 -0.07 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.03 -0.01 -0.02 0.03 0.02 0.03 -0.04 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 -- 1563.0907 1766.3663 3046.3993 Red. masses -- 1.1317 1.0428 1.0828 Frc consts -- 1.6291 1.9169 5.9208 IR Inten -- 57.1486 14.2287 16.3217 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 2 1 0.00 -0.01 -0.02 0.00 0.02 -0.02 0.11 0.02 0.03 3 1 0.01 0.04 -0.01 0.01 -0.02 0.01 -0.01 -0.03 -0.10 4 1 -0.01 -0.01 -0.03 0.00 0.00 0.01 -0.04 0.06 0.02 5 6 0.01 0.02 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 6 1 -0.05 0.05 0.05 0.73 -0.60 0.31 0.00 0.00 0.00 7 6 -0.01 0.00 0.01 -0.03 0.02 0.00 0.02 0.00 -0.08 8 1 0.00 0.00 0.02 0.03 -0.05 0.01 -0.22 0.03 0.95 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.01 0.01 -0.04 0.00 0.00 0.00 0.01 -0.05 -0.01 11 1 -0.04 0.05 -0.01 -0.01 0.00 0.00 0.03 0.00 -0.08 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.04 0.02 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.02 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.06 16 8 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.44 0.50 -0.73 0.02 0.03 -0.04 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3053.0338 3057.8261 3070.3318 Red. masses -- 1.0379 1.0388 1.0622 Frc consts -- 5.6997 5.7226 5.8995 IR Inten -- 14.3732 16.6577 13.2227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.03 -0.03 0.02 0.00 0.00 0.00 2 1 0.15 0.03 0.04 0.67 0.14 0.16 0.00 0.00 0.00 3 1 -0.01 -0.02 -0.09 -0.03 -0.11 -0.45 0.00 0.00 0.00 4 1 -0.05 0.07 0.02 -0.27 0.37 0.08 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 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.01 0.00 0.04 0.04 -0.01 -0.16 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.02 10 1 -0.01 0.03 0.01 0.00 0.00 0.00 -0.17 0.80 0.20 11 1 0.02 0.00 -0.06 -0.01 0.00 0.03 0.14 -0.03 -0.50 12 6 0.04 0.03 -0.02 -0.01 0.00 0.01 -0.01 0.01 0.00 13 1 0.07 -0.48 -0.18 -0.01 0.08 0.03 0.00 -0.02 -0.01 14 1 -0.34 0.18 -0.23 0.07 -0.04 0.05 0.08 -0.05 0.06 15 1 -0.16 -0.02 0.67 0.03 0.00 -0.14 0.01 0.00 -0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3112.7204 3130.2922 3132.7079 Red. masses -- 1.1003 1.0988 1.1011 Frc consts -- 6.2814 6.3439 6.3669 IR Inten -- 1.1014 7.6393 26.8495 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.01 -0.05 -0.02 0.00 -0.01 2 1 0.01 0.00 0.00 0.61 0.14 0.14 0.14 0.03 0.03 3 1 0.00 0.01 0.02 0.01 0.12 0.50 0.00 0.02 0.10 4 1 0.01 -0.02 -0.01 0.27 -0.41 -0.10 0.07 -0.11 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 -0.02 0.00 0.08 0.00 0.00 -0.01 -0.01 0.00 0.07 9 6 0.02 -0.03 -0.06 -0.01 0.01 0.02 0.02 -0.02 -0.05 10 1 -0.07 0.34 0.07 0.02 -0.11 -0.02 -0.05 0.27 0.06 11 1 -0.16 0.02 0.60 0.05 -0.01 -0.17 -0.14 0.02 0.51 12 6 0.00 0.03 0.06 -0.01 0.01 0.01 -0.02 0.00 -0.07 13 1 0.07 -0.46 -0.16 0.02 -0.13 -0.05 -0.04 0.24 0.07 14 1 -0.14 0.08 -0.08 0.02 -0.01 0.01 0.39 -0.20 0.24 15 1 0.10 0.02 -0.43 0.03 0.01 -0.11 -0.13 -0.02 0.50 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3139.1509 3154.6077 3593.7172 Red. masses -- 1.1022 1.1031 1.0697 Frc consts -- 6.3994 6.4678 8.1394 IR Inten -- 21.1509 5.9840 47.4537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.03 -0.06 -0.07 0.00 0.00 0.00 2 1 -0.12 -0.03 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 3 1 0.00 -0.02 -0.08 0.04 0.16 0.68 0.00 0.00 0.00 4 1 -0.05 0.07 0.02 -0.40 0.57 0.11 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 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.02 -0.01 0.00 0.02 0.00 0.00 0.00 9 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 -0.21 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.04 0.00 -0.16 0.00 0.00 0.01 0.00 0.00 0.00 12 6 -0.05 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.07 -0.58 -0.22 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.54 -0.28 0.35 0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.02 -0.02 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.81 0.57 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1030.716901297.873021459.32008 X 0.99870 -0.05091 0.00387 Y 0.05058 0.97601 -0.21177 Z 0.00700 0.21169 0.97731 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08403 0.06674 0.05935 Rotational constants (GHZ): 1.75096 1.39054 1.23670 1 imaginary frequencies ignored. Zero-point vibrational energy 422711.5 (Joules/Mol) 101.03047 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.31 162.34 219.21 247.29 283.45 (Kelvin) 300.43 377.72 404.56 440.42 503.23 578.17 660.60 679.87 847.35 888.84 989.26 1063.87 1217.19 1329.71 1380.66 1440.67 1484.79 1500.59 1526.18 1564.46 1617.47 1690.90 1711.94 1820.43 1834.13 1897.16 1914.95 1977.03 2035.72 2042.28 2053.03 2132.93 2150.47 2160.11 2170.98 2186.69 2248.94 2541.40 4383.08 4392.63 4399.52 4417.52 4478.50 4503.79 4507.26 4516.53 4538.77 5170.55 Zero-point correction= 0.161002 (Hartree/Particle) Thermal correction to Energy= 0.171210 Thermal correction to Enthalpy= 0.172154 Thermal correction to Gibbs Free Energy= 0.125281 Sum of electronic and zero-point Energies= -497.651771 Sum of electronic and thermal Energies= -497.641564 Sum of electronic and thermal Enthalpies= -497.640619 Sum of electronic and thermal Free Energies= -497.687493 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.436 37.078 98.653 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.058 Vibrational 105.658 31.116 27.604 Vibration 1 0.598 1.970 4.262 Vibration 2 0.607 1.939 3.220 Vibration 3 0.619 1.900 2.643 Vibration 4 0.626 1.877 2.415 Vibration 5 0.636 1.844 2.161 Vibration 6 0.642 1.827 2.054 Vibration 7 0.670 1.741 1.645 Vibration 8 0.681 1.708 1.526 Vibration 9 0.696 1.662 1.383 Vibration 10 0.727 1.576 1.167 Vibration 11 0.767 1.466 0.956 Vibration 12 0.817 1.341 0.769 Vibration 13 0.829 1.311 0.730 Vibration 14 0.946 1.055 0.469 Vibration 15 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.237186D-57 -57.624910 -132.686260 Total V=0 0.269680D+17 16.430849 37.833428 Vib (Bot) 0.384308D-71 -71.415321 -164.439853 Vib (Bot) 1 0.311494D+01 0.493450 1.136210 Vib (Bot) 2 0.181404D+01 0.258646 0.595555 Vib (Bot) 3 0.132994D+01 0.123832 0.285134 Vib (Bot) 4 0.117182D+01 0.068859 0.158554 Vib (Bot) 5 0.101327D+01 0.005725 0.013181 Vib (Bot) 6 0.951634D+00 -0.021530 -0.049575 Vib (Bot) 7 0.738918D+00 -0.131404 -0.302568 Vib (Bot) 8 0.683340D+00 -0.165363 -0.380762 Vib (Bot) 9 0.619124D+00 -0.208222 -0.479449 Vib (Bot) 10 0.527580D+00 -0.277712 -0.639456 Vib (Bot) 11 0.442943D+00 -0.353652 -0.814314 Vib (Bot) 12 0.370714D+00 -0.430962 -0.992326 Vib (Bot) 13 0.356191D+00 -0.448317 -1.032287 Vib (Bot) 14 0.256419D+00 -0.591050 -1.360944 Vib (Bot) 15 0.237277D+00 -0.624745 -1.438527 Vib (V=0) 0.436957D+03 2.640439 6.079834 Vib (V=0) 1 0.365481D+01 0.562865 1.296045 Vib (V=0) 2 0.238168D+01 0.376884 0.867808 Vib (V=0) 3 0.192082D+01 0.283488 0.652754 Vib (V=0) 4 0.177403D+01 0.248961 0.573254 Vib (V=0) 5 0.162992D+01 0.212166 0.488529 Vib (V=0) 6 0.157499D+01 0.197278 0.454250 Vib (V=0) 7 0.139219D+01 0.143698 0.330877 Vib (V=0) 8 0.134673D+01 0.129281 0.297681 Vib (V=0) 9 0.129581D+01 0.112542 0.259137 Vib (V=0) 10 0.122687D+01 0.088799 0.204466 Vib (V=0) 11 0.116798D+01 0.067436 0.155276 Vib (V=0) 12 0.112244D+01 0.050162 0.115503 Vib (V=0) 13 0.111390D+01 0.046846 0.107867 Vib (V=0) 14 0.106192D+01 0.026090 0.060076 Vib (V=0) 15 0.105344D+01 0.022611 0.052065 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.500158D+06 5.699107 13.122680 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001513 -0.000000859 -0.000000305 2 1 -0.000004308 0.000002501 -0.000002937 3 1 -0.000000167 -0.000000122 0.000000790 4 1 0.000001054 0.000000705 0.000000954 5 6 0.000001113 -0.000002197 0.000005678 6 1 0.000000103 0.000001882 0.000001294 7 6 0.000000823 0.000001131 -0.000000130 8 1 -0.000001013 0.000002811 -0.000000076 9 6 -0.000000621 -0.000002522 -0.000003647 10 1 -0.000001769 -0.000000858 -0.000001486 11 1 0.000003414 0.000001017 -0.000001970 12 6 -0.000002507 -0.000002857 -0.000001943 13 1 0.000003235 -0.000001889 -0.000000981 14 1 -0.000000165 -0.000001368 -0.000002611 15 1 -0.000000885 -0.000001408 -0.000002323 16 8 0.000005914 0.000002559 0.000000665 17 8 0.000001376 0.000000247 -0.000000020 18 1 -0.000002422 0.000000514 0.000004697 19 8 -0.000000023 0.000000037 0.000003056 20 8 -0.000004664 0.000000677 0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005914 RMS 0.000002207 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007056 RMS 0.000002104 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 --- -0.08226 0.00108 0.00198 0.00255 0.00399 Eigenvalues --- 0.00701 0.01618 0.02871 0.03117 0.03539 Eigenvalues --- 0.03785 0.04059 0.04352 0.04444 0.04581 Eigenvalues --- 0.04696 0.05318 0.05924 0.06637 0.07122 Eigenvalues --- 0.07432 0.10536 0.11499 0.12249 0.12436 Eigenvalues --- 0.12976 0.13652 0.14616 0.14986 0.15519 Eigenvalues --- 0.16233 0.18374 0.20094 0.22377 0.22751 Eigenvalues --- 0.25733 0.27739 0.28632 0.30187 0.31201 Eigenvalues --- 0.32358 0.33204 0.33578 0.33733 0.33919 Eigenvalues --- 0.34052 0.34400 0.34597 0.34652 0.34920 Eigenvalues --- 0.35052 0.38460 0.46257 0.56971 Eigenvectors required to have negative eigenvalues: R8 R5 R20 D24 A10 1 0.76383 -0.55332 -0.14730 -0.11114 0.10860 A13 A35 D20 D5 R6 1 -0.08896 -0.07201 0.06725 0.06221 0.06080 Angle between quadratic step and forces= 78.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018092 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 R2 2.05682 0.00000 0.00000 0.00000 0.00000 2.05681 R3 2.05625 0.00000 0.00000 0.00000 0.00000 2.05626 R4 2.83411 0.00000 0.00000 0.00000 0.00000 2.83412 R5 2.47484 0.00000 0.00000 0.00001 0.00001 2.47485 R6 2.93778 0.00000 0.00000 0.00000 0.00000 2.93778 R7 2.57394 0.00000 0.00000 -0.00001 -0.00001 2.57393 R8 2.44827 0.00000 0.00000 -0.00001 -0.00001 2.44825 R9 2.06797 0.00000 0.00000 0.00000 0.00000 2.06798 R10 2.86490 0.00000 0.00000 -0.00001 -0.00001 2.86489 R11 2.68693 0.00000 0.00000 0.00000 0.00000 2.68693 R12 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 R13 2.05938 0.00000 0.00000 0.00000 0.00000 2.05937 R14 2.88029 0.00000 0.00000 -0.00001 -0.00001 2.88028 R15 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 R16 2.05701 0.00000 0.00000 0.00000 0.00000 2.05701 R17 2.06198 0.00000 0.00000 0.00000 0.00000 2.06197 R18 2.68964 0.00000 0.00000 0.00001 0.00001 2.68965 R19 1.84265 0.00000 0.00000 -0.00001 -0.00001 1.84264 R20 2.64082 0.00000 0.00000 0.00000 0.00000 2.64082 A1 1.89066 0.00000 0.00000 0.00000 0.00000 1.89067 A2 1.89161 0.00000 0.00000 -0.00003 -0.00003 1.89158 A3 1.94699 0.00001 0.00000 0.00004 0.00004 1.94702 A4 1.90041 0.00000 0.00000 0.00000 0.00000 1.90040 A5 1.90931 0.00000 0.00000 0.00000 0.00000 1.90931 A6 1.92400 0.00000 0.00000 -0.00001 -0.00001 1.92399 A7 1.97280 0.00000 0.00000 -0.00008 -0.00008 1.97271 A8 2.06790 0.00000 0.00000 0.00003 0.00003 2.06793 A9 1.90133 0.00000 0.00000 0.00001 0.00001 1.90134 A10 1.52019 0.00000 0.00000 -0.00001 -0.00001 1.52019 A11 1.93776 0.00000 0.00000 0.00003 0.00003 1.93779 A12 2.03453 0.00000 0.00000 0.00001 0.00001 2.03455 A13 2.33594 0.00000 0.00000 0.00002 0.00002 2.33596 A14 1.85364 0.00000 0.00000 -0.00002 -0.00002 1.85363 A15 2.05439 0.00001 0.00000 0.00001 0.00001 2.05441 A16 1.79463 0.00000 0.00000 0.00000 0.00000 1.79463 A17 1.94116 0.00000 0.00000 0.00000 0.00000 1.94116 A18 1.90514 0.00000 0.00000 0.00002 0.00002 1.90516 A19 1.90597 0.00000 0.00000 -0.00002 -0.00002 1.90596 A20 1.87151 0.00000 0.00000 0.00000 0.00000 1.87151 A21 1.91331 0.00000 0.00000 0.00000 0.00000 1.91331 A22 1.96671 0.00001 0.00000 0.00001 0.00001 1.96672 A23 1.87087 0.00000 0.00000 0.00001 0.00001 1.87088 A24 1.91999 0.00000 0.00000 0.00001 0.00001 1.92001 A25 1.91851 0.00000 0.00000 -0.00002 -0.00002 1.91848 A26 1.94305 0.00000 0.00000 0.00001 0.00001 1.94306 A27 1.92483 0.00000 0.00000 -0.00001 -0.00001 1.92482 A28 1.94623 0.00000 0.00000 0.00001 0.00001 1.94624 A29 1.87577 0.00000 0.00000 -0.00002 -0.00002 1.87575 A30 1.89035 0.00000 0.00000 0.00000 0.00000 1.89035 A31 1.88102 0.00000 0.00000 0.00000 0.00000 1.88103 A32 1.98998 0.00001 0.00000 0.00000 0.00000 1.98998 A33 1.83648 0.00001 0.00000 0.00002 0.00002 1.83650 A34 1.82357 0.00000 0.00000 0.00001 0.00001 1.82357 A35 1.61533 0.00000 0.00000 -0.00001 -0.00001 1.61532 D1 -2.92942 0.00000 0.00000 -0.00054 -0.00054 -2.92996 D2 -1.18968 0.00000 0.00000 -0.00059 -0.00059 -1.19027 D3 1.19094 0.00000 0.00000 -0.00053 -0.00053 1.19041 D4 -0.83792 0.00000 0.00000 -0.00051 -0.00051 -0.83843 D5 0.90181 0.00000 0.00000 -0.00056 -0.00056 0.90126 D6 -3.00075 0.00000 0.00000 -0.00050 -0.00050 -3.00125 D7 1.25130 0.00000 0.00000 -0.00052 -0.00052 1.25078 D8 2.99104 0.00000 0.00000 -0.00057 -0.00057 2.99047 D9 -0.91152 0.00000 0.00000 -0.00051 -0.00051 -0.91203 D10 2.28881 0.00000 0.00000 0.00000 0.00000 2.28881 D11 0.19750 0.00000 0.00000 -0.00002 -0.00002 0.19748 D12 -1.85168 0.00000 0.00000 -0.00003 -0.00003 -1.85171 D13 -0.55032 0.00000 0.00000 0.00013 0.00013 -0.55019 D14 1.63723 0.00000 0.00000 0.00012 0.00012 1.63736 D15 -2.55085 0.00000 0.00000 0.00011 0.00011 -2.55074 D16 1.45197 0.00000 0.00000 0.00004 0.00004 1.45200 D17 -2.64366 0.00000 0.00000 0.00003 0.00003 -2.64363 D18 -0.54856 0.00000 0.00000 0.00002 0.00002 -0.54854 D19 -2.87459 0.00000 0.00000 0.00007 0.00007 -2.87452 D20 -0.68703 0.00000 0.00000 0.00006 0.00006 -0.68697 D21 1.40806 0.00000 0.00000 0.00005 0.00005 1.40812 D22 2.99310 0.00000 0.00000 -0.00016 -0.00016 2.99294 D23 0.80965 0.00000 0.00000 -0.00008 -0.00008 0.80957 D24 -0.89317 0.00000 0.00000 -0.00009 -0.00009 -0.89326 D25 0.25647 0.00000 0.00000 0.00001 0.00001 0.25647 D26 3.02784 0.00000 0.00000 -0.00001 -0.00001 3.02783 D27 1.00240 0.00000 0.00000 -0.00001 -0.00001 1.00238 D28 -1.14018 0.00000 0.00000 0.00001 0.00001 -1.14017 D29 -1.11163 0.00000 0.00000 -0.00002 -0.00002 -1.11165 D30 -3.13707 0.00000 0.00000 -0.00003 -0.00003 -3.13710 D31 1.00354 0.00000 0.00000 0.00000 0.00000 1.00354 D32 0.99203 0.00000 0.00000 -0.00001 -0.00001 0.99203 D33 -1.03341 0.00000 0.00000 -0.00001 -0.00001 -1.03342 D34 3.10720 0.00000 0.00000 0.00001 0.00001 3.10721 D35 0.79803 0.00000 0.00000 -0.00001 -0.00001 0.79802 D36 -1.16482 0.00000 0.00000 0.00000 0.00000 -1.16483 D37 2.99279 0.00000 0.00000 0.00000 0.00000 2.99279 D38 1.18448 0.00000 0.00000 -0.00003 -0.00003 1.18445 D39 -3.01814 0.00000 0.00000 -0.00005 -0.00005 -3.01819 D40 -0.92894 0.00000 0.00000 -0.00004 -0.00004 -0.92898 D41 -3.01140 0.00000 0.00000 -0.00001 -0.00001 -3.01141 D42 -0.93083 0.00000 0.00000 -0.00003 -0.00003 -0.93087 D43 1.15837 0.00000 0.00000 -0.00003 -0.00003 1.15834 D44 -0.95519 0.00000 0.00000 -0.00001 -0.00001 -0.95520 D45 1.12537 0.00000 0.00000 -0.00003 -0.00003 1.12534 D46 -3.06861 0.00000 0.00000 -0.00003 -0.00003 -3.06864 D47 0.13974 0.00000 0.00000 -0.00004 -0.00004 0.13970 D48 -0.60889 0.00000 0.00000 0.00001 0.00001 -0.60888 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000824 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-3.590291D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0913 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4997 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3096 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5546 -DE/DX = 0.0 ! ! R7 R(5,16) 1.3621 -DE/DX = 0.0 ! ! R8 R(6,20) 1.2956 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0943 -DE/DX = 0.0 ! ! R10 R(7,9) 1.516 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4219 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0911 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0898 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5242 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0885 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0912 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4233 -DE/DX = 0.0 ! ! R19 R(17,18) 0.9751 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3975 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3269 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3811 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.5541 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8853 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.3953 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.2369 -DE/DX = 0.0 ! ! A7 A(1,5,6) 113.0329 -DE/DX = 0.0 ! ! A8 A(1,5,7) 118.4819 -DE/DX = 0.0 ! ! A9 A(1,5,16) 108.9382 -DE/DX = 0.0 ! ! A10 A(6,5,7) 87.1006 -DE/DX = 0.0 ! ! A11 A(6,5,16) 111.0252 -DE/DX = 0.0 ! ! A12 A(7,5,16) 116.5702 -DE/DX = 0.0 ! ! A13 A(5,6,20) 133.8396 -DE/DX = 0.0 ! ! A14 A(5,7,8) 106.206 -DE/DX = 0.0 ! ! A15 A(5,7,9) 117.7081 -DE/DX = 0.0 ! ! A16 A(5,7,19) 102.8248 -DE/DX = 0.0 ! ! A17 A(8,7,9) 111.2202 -DE/DX = 0.0 ! ! A18 A(8,7,19) 109.1562 -DE/DX = 0.0 ! ! A19 A(9,7,19) 109.2043 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.2295 -DE/DX = 0.0 ! ! A21 A(7,9,11) 109.6248 -DE/DX = 0.0 ! ! A22 A(7,9,12) 112.6844 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.193 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.0075 -DE/DX = 0.0 ! ! A25 A(11,9,12) 109.9223 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.3286 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.2845 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.5109 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.4738 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.3093 -DE/DX = 0.0 ! ! A31 A(14,12,15) 107.7746 -DE/DX = 0.0 ! ! A32 A(5,16,17) 114.0177 -DE/DX = 0.0 ! ! A33 A(16,17,18) 105.2225 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.4826 -DE/DX = 0.0 ! ! A35 A(6,20,19) 92.5515 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -167.8432 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -68.1638 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 68.2359 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -48.0093 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 51.67 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -171.9303 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 71.6945 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 171.3738 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -52.2265 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 131.1391 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) 11.316 -DE/DX = 0.0 ! ! D12 D(16,5,6,20) -106.0933 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) -31.5312 -DE/DX = 0.0 ! ! D14 D(1,5,7,9) 93.8066 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -146.1532 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 83.1916 -DE/DX = 0.0 ! ! D17 D(6,5,7,9) -151.4706 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) -31.4304 -DE/DX = 0.0 ! ! D19 D(16,5,7,8) -164.7019 -DE/DX = 0.0 ! ! D20 D(16,5,7,9) -39.3641 -DE/DX = 0.0 ! ! D21 D(16,5,7,19) 80.6761 -DE/DX = 0.0 ! ! D22 D(1,5,16,17) 171.4919 -DE/DX = 0.0 ! ! D23 D(6,5,16,17) 46.3893 -DE/DX = 0.0 ! ! D24 D(7,5,16,17) -51.1749 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) 14.6944 -DE/DX = 0.0 ! ! D26 D(5,7,9,10) 173.4824 -DE/DX = 0.0 ! ! D27 D(5,7,9,11) 57.4332 -DE/DX = 0.0 ! ! D28 D(5,7,9,12) -65.3276 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -63.6914 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) -179.7407 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) 57.4985 -DE/DX = 0.0 ! ! D32 D(19,7,9,10) 56.8394 -DE/DX = 0.0 ! ! D33 D(19,7,9,11) -59.2098 -DE/DX = 0.0 ! ! D34 D(19,7,9,12) 178.0293 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) 45.7238 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -66.7394 -DE/DX = 0.0 ! ! D37 D(9,7,19,20) 171.4744 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 67.8657 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) -172.9268 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -53.2243 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -172.5403 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -53.3328 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 66.3697 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -54.7284 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 64.4792 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) -175.8184 -DE/DX = 0.0 ! ! D47 D(5,16,17,18) 8.0067 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 15:36:38 2017.