Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8699684/Gau-12906.inp" -scrdir="/scratch/8699684/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 12930. 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 24-Jan-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=2-mp-avtz-r06.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.74715 -1.08767 -1.71017 6 1.82242 -1.0881 -0.61703 1 1.88983 -2.12705 -0.27567 1 2.73994 -0.56739 -0.32814 6 0.60458 -0.41038 0.01503 6 -0.7028 -0.98798 -0.55863 1 -0.6061 -2.08057 -0.49564 1 -0.72743 -0.74736 -1.6308 6 -2.04194 -0.58592 0.08766 1 -2.03285 -0.8465 1.15446 1 -2.81468 -1.22337 -0.36382 6 -2.45642 0.88157 -0.08448 1 -2.47397 1.16483 -1.14413 1 -1.77158 1.568 0.42292 1 -3.46154 1.04479 0.32324 6 0.6795 -0.41442 1.54044 1 0.58806 -1.44261 1.90902 1 -0.1226 0.18256 1.98401 1 1.63751 -0.00885 1.87633 8 0.6014 1.01596 -0.45845 8 1.64563 1.70936 -0.04399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0957 estimate D2E/DX2 ! ! R2 R(2,3) 1.0957 estimate D2E/DX2 ! ! R3 R(2,4) 1.0938 estimate D2E/DX2 ! ! R4 R(2,5) 1.5303 estimate D2E/DX2 ! ! R5 R(5,6) 1.5401 estimate D2E/DX2 ! ! R6 R(5,16) 1.5273 estimate D2E/DX2 ! ! R7 R(5,20) 1.5029 estimate D2E/DX2 ! ! R8 R(6,7) 1.0987 estimate D2E/DX2 ! ! R9 R(6,8) 1.0991 estimate D2E/DX2 ! ! R10 R(6,9) 1.5403 estimate D2E/DX2 ! ! R11 R(9,10) 1.0982 estimate D2E/DX2 ! ! R12 R(9,11) 1.0988 estimate D2E/DX2 ! ! R13 R(9,12) 1.5346 estimate D2E/DX2 ! ! R14 R(12,13) 1.097 estimate D2E/DX2 ! ! R15 R(12,14) 1.0944 estimate D2E/DX2 ! ! R16 R(12,15) 1.0969 estimate D2E/DX2 ! ! R17 R(16,17) 1.0961 estimate D2E/DX2 ! ! R18 R(16,18) 1.0938 estimate D2E/DX2 ! ! R19 R(16,19) 1.0932 estimate D2E/DX2 ! ! R20 R(20,21) 1.3202 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.3856 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.7183 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.9288 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5124 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.89 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.343 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.8313 estimate D2E/DX2 ! ! A8 A(2,5,16) 111.8582 estimate D2E/DX2 ! ! A9 A(2,5,20) 106.9693 estimate D2E/DX2 ! ! A10 A(6,5,16) 114.3733 estimate D2E/DX2 ! ! A11 A(6,5,20) 103.6975 estimate D2E/DX2 ! ! A12 A(16,5,20) 108.4985 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.0745 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.4732 estimate D2E/DX2 ! ! A15 A(5,6,9) 118.9359 estimate D2E/DX2 ! ! A16 A(7,6,8) 105.9981 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.183 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4307 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.782 estimate D2E/DX2 ! ! A20 A(6,9,11) 106.7135 estimate D2E/DX2 ! ! A21 A(6,9,12) 115.9359 estimate D2E/DX2 ! ! A22 A(10,9,11) 105.5035 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.7615 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.587 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.0751 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.2582 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.3713 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.2118 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.8168 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.925 estimate D2E/DX2 ! ! A31 A(5,16,17) 109.5267 estimate D2E/DX2 ! ! A32 A(5,16,18) 111.5679 estimate D2E/DX2 ! ! A33 A(5,16,19) 110.4191 estimate D2E/DX2 ! ! A34 A(17,16,18) 108.3265 estimate D2E/DX2 ! ! A35 A(17,16,19) 108.5301 estimate D2E/DX2 ! ! A36 A(18,16,19) 108.3933 estimate D2E/DX2 ! ! A37 A(5,20,21) 113.4463 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 50.3712 estimate D2E/DX2 ! ! D2 D(1,2,5,16) 179.3018 estimate D2E/DX2 ! ! D3 D(1,2,5,20) -62.0241 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -69.462 estimate D2E/DX2 ! ! D5 D(3,2,5,16) 59.4686 estimate D2E/DX2 ! ! D6 D(3,2,5,20) 178.1427 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 170.9174 estimate D2E/DX2 ! ! D8 D(4,2,5,16) -60.152 estimate D2E/DX2 ! ! D9 D(4,2,5,20) 58.5221 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 49.3339 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -63.7078 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 171.3649 estimate D2E/DX2 ! ! D13 D(16,5,6,7) -78.2347 estimate D2E/DX2 ! ! D14 D(16,5,6,8) 168.7237 estimate D2E/DX2 ! ! D15 D(16,5,6,9) 43.7964 estimate D2E/DX2 ! ! D16 D(20,5,6,7) 163.7996 estimate D2E/DX2 ! ! D17 D(20,5,6,8) 50.758 estimate D2E/DX2 ! ! D18 D(20,5,6,9) -74.1693 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -67.5105 estimate D2E/DX2 ! ! D20 D(2,5,16,18) 172.5609 estimate D2E/DX2 ! ! D21 D(2,5,16,19) 51.9505 estimate D2E/DX2 ! ! D22 D(6,5,16,17) 59.5314 estimate D2E/DX2 ! ! D23 D(6,5,16,18) -60.3972 estimate D2E/DX2 ! ! D24 D(6,5,16,19) 178.9924 estimate D2E/DX2 ! ! D25 D(20,5,16,17) 174.7268 estimate D2E/DX2 ! ! D26 D(20,5,16,18) 54.7982 estimate D2E/DX2 ! ! D27 D(20,5,16,19) -65.8123 estimate D2E/DX2 ! ! D28 D(2,5,20,21) -64.0981 estimate D2E/DX2 ! ! D29 D(6,5,20,21) 178.7042 estimate D2E/DX2 ! ! D30 D(16,5,20,21) 56.7363 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -57.4062 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -171.2715 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 67.6567 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 63.5645 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -50.3009 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -171.3727 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 178.6187 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 64.7533 estimate D2E/DX2 ! ! D39 D(8,6,9,12) -56.3185 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 55.0038 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -65.0208 estimate D2E/DX2 ! ! D42 D(6,9,12,15) 174.534 estimate D2E/DX2 ! ! D43 D(10,9,12,13) -179.9228 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 60.0526 estimate D2E/DX2 ! ! D45 D(10,9,12,15) -60.3926 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -65.0586 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 174.9168 estimate D2E/DX2 ! ! D48 D(11,9,12,15) 54.4716 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 115 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.747153 -1.087671 -1.710173 2 6 0 1.822417 -1.088098 -0.617028 3 1 0 1.889829 -2.127050 -0.275672 4 1 0 2.739942 -0.567392 -0.328143 5 6 0 0.604576 -0.410383 0.015029 6 6 0 -0.702802 -0.987980 -0.558627 7 1 0 -0.606095 -2.080566 -0.495644 8 1 0 -0.727425 -0.747359 -1.630797 9 6 0 -2.041938 -0.585916 0.087655 10 1 0 -2.032848 -0.846504 1.154459 11 1 0 -2.814682 -1.223371 -0.363818 12 6 0 -2.456423 0.881573 -0.084476 13 1 0 -2.473965 1.164831 -1.144126 14 1 0 -1.771579 1.567998 0.422919 15 1 0 -3.461542 1.044787 0.323237 16 6 0 0.679497 -0.414418 1.540444 17 1 0 0.588059 -1.442605 1.909017 18 1 0 -0.122599 0.182562 1.984005 19 1 0 1.637508 -0.008851 1.876326 20 8 0 0.601403 1.015960 -0.458452 21 8 0 1.645633 1.709355 -0.043994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095733 0.000000 3 H 1.777205 1.095669 0.000000 4 H 1.779418 1.093820 1.777070 0.000000 5 C 2.177274 1.530337 2.164100 2.168457 0.000000 6 C 2.708925 2.527878 2.845923 3.475990 1.540109 7 H 2.828197 2.626290 2.506030 3.676101 2.125094 8 H 2.499130 2.765054 3.254217 3.708359 2.143950 9 C 4.223879 3.960051 4.238619 4.799959 2.653323 10 H 4.748967 4.249659 4.367204 5.005551 2.905943 11 H 4.758301 4.645977 4.791329 5.593338 3.534940 12 C 4.918421 4.740431 5.289449 5.400100 3.323968 13 H 4.817885 4.879797 5.534744 5.554390 3.647239 14 H 4.897360 4.588370 5.248554 5.047554 3.118730 15 H 5.984366 5.775251 6.249513 6.440638 4.329645 16 C 3.487072 2.532745 2.774219 2.785759 1.527259 17 H 3.816807 2.833764 2.633617 3.225133 2.157069 18 H 4.330868 3.487555 3.806615 3.755343 2.181108 19 H 3.746845 2.723193 3.030104 2.527254 2.166242 20 O 2.702742 2.437844 3.401759 2.664082 1.502880 21 O 3.257271 2.861007 3.851144 2.542013 2.362324 6 7 8 9 10 6 C 0.000000 7 H 1.098664 0.000000 8 H 1.099115 1.755202 0.000000 9 C 1.540331 2.153105 2.169582 0.000000 10 H 2.173408 2.506267 3.077598 1.098207 0.000000 11 H 2.133869 2.372766 2.487663 1.098777 1.748845 12 C 2.606767 3.516680 2.834424 1.534585 2.168093 13 H 2.848583 3.800272 2.635094 2.183815 3.086024 14 H 2.939173 3.938798 3.266326 2.196552 2.536382 15 H 3.538428 4.311841 3.808600 2.174849 2.511788 16 C 2.577949 2.928216 3.485262 3.089695 2.773535 17 H 2.821750 2.759600 3.839811 3.311821 2.791746 18 H 2.858633 3.391781 3.781185 2.805453 2.322967 19 H 3.516353 3.866781 4.293974 4.131667 3.833310 20 O 2.393065 3.323839 2.499894 3.138709 3.606873 21 O 3.613255 4.431452 3.766270 4.345547 4.636801 11 12 13 14 15 11 H 0.000000 12 C 2.153409 0.000000 13 H 2.535444 1.096996 0.000000 14 H 3.082006 1.094368 1.763950 0.000000 15 H 2.456626 1.096874 1.772815 1.771909 0.000000 16 C 4.060776 3.762174 4.432298 3.344639 4.556213 17 H 4.097864 4.317950 5.049396 4.103670 5.010098 18 H 3.838780 3.195929 4.034722 2.659992 3.827548 19 H 5.129844 4.625783 5.234966 4.027495 5.433466 20 O 4.085731 3.083540 3.154394 2.590869 4.137559 21 O 5.347670 4.184940 4.298591 3.451859 5.163308 16 17 18 19 20 16 C 0.000000 17 H 1.096073 0.000000 18 H 1.093842 1.775338 0.000000 19 H 1.093200 1.777094 1.773756 0.000000 20 O 2.459200 3.413155 2.680360 2.752261 0.000000 21 O 2.820332 3.855848 3.093626 2.576806 1.320223 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.747153 -1.087671 -1.710173 2 6 0 1.822417 -1.088098 -0.617028 3 1 0 1.889829 -2.127050 -0.275672 4 1 0 2.739942 -0.567392 -0.328143 5 6 0 0.604576 -0.410383 0.015029 6 6 0 -0.702802 -0.987980 -0.558627 7 1 0 -0.606095 -2.080566 -0.495644 8 1 0 -0.727425 -0.747359 -1.630797 9 6 0 -2.041938 -0.585916 0.087655 10 1 0 -2.032848 -0.846504 1.154459 11 1 0 -2.814682 -1.223371 -0.363818 12 6 0 -2.456423 0.881573 -0.084476 13 1 0 -2.473965 1.164831 -1.144126 14 1 0 -1.771579 1.567998 0.422919 15 1 0 -3.461542 1.044787 0.323237 16 6 0 0.679497 -0.414418 1.540444 17 1 0 0.588059 -1.442605 1.909017 18 1 0 -0.122599 0.182562 1.984005 19 1 0 1.637508 -0.008851 1.876326 20 8 0 0.601403 1.015960 -0.458452 21 8 0 1.645633 1.709355 -0.043994 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7075365 1.4859608 1.2463307 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 414.9931105659 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 414.9789199480 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.95D-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) = -386.820839933 A.U. after 19 cycles NFock= 19 Conv=0.49D-08 -V/T= 2.0068 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (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) 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) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36166 -19.31660 -10.36585 -10.29745 -10.29125 Alpha occ. eigenvalues -- -10.28765 -10.28735 -10.27347 -1.28271 -0.98708 Alpha occ. eigenvalues -- -0.89411 -0.86582 -0.80404 -0.78755 -0.70180 Alpha occ. eigenvalues -- -0.65858 -0.59636 -0.59032 -0.57814 -0.54093 Alpha occ. eigenvalues -- -0.53003 -0.51660 -0.50189 -0.48354 -0.47953 Alpha occ. eigenvalues -- -0.47572 -0.45202 -0.44300 -0.42738 -0.41420 Alpha occ. eigenvalues -- -0.40731 -0.36041 -0.35842 Alpha virt. eigenvalues -- 0.02793 0.03515 0.03699 0.04164 0.05251 Alpha virt. eigenvalues -- 0.05504 0.05589 0.05936 0.06803 0.07470 Alpha virt. eigenvalues -- 0.08028 0.08138 0.08602 0.10182 0.10857 Alpha virt. eigenvalues -- 0.11112 0.11718 0.12251 0.12540 0.12689 Alpha virt. eigenvalues -- 0.13179 0.13312 0.13954 0.14293 0.14563 Alpha virt. eigenvalues -- 0.14816 0.15251 0.15739 0.16511 0.16804 Alpha virt. eigenvalues -- 0.17035 0.17654 0.18142 0.18567 0.19137 Alpha virt. eigenvalues -- 0.19757 0.20326 0.21477 0.21813 0.22144 Alpha virt. eigenvalues -- 0.22581 0.22930 0.23581 0.24414 0.24792 Alpha virt. eigenvalues -- 0.25394 0.25871 0.26339 0.26461 0.27102 Alpha virt. eigenvalues -- 0.27559 0.28054 0.28883 0.29257 0.29873 Alpha virt. eigenvalues -- 0.30588 0.31271 0.31591 0.31782 0.32432 Alpha virt. eigenvalues -- 0.33053 0.33563 0.33686 0.34448 0.34763 Alpha virt. eigenvalues -- 0.35354 0.35732 0.36219 0.36529 0.36739 Alpha virt. eigenvalues -- 0.37397 0.38151 0.38661 0.38780 0.38961 Alpha virt. eigenvalues -- 0.39575 0.39588 0.40134 0.40356 0.41011 Alpha virt. eigenvalues -- 0.41184 0.41923 0.42161 0.42624 0.43003 Alpha virt. eigenvalues -- 0.43216 0.44306 0.44703 0.45721 0.46058 Alpha virt. eigenvalues -- 0.46476 0.46767 0.47403 0.47623 0.47823 Alpha virt. eigenvalues -- 0.48224 0.49050 0.49706 0.50444 0.50499 Alpha virt. eigenvalues -- 0.51031 0.51797 0.52123 0.53042 0.53350 Alpha virt. eigenvalues -- 0.54219 0.54450 0.54734 0.55156 0.55781 Alpha virt. eigenvalues -- 0.56050 0.56925 0.57686 0.57885 0.58094 Alpha virt. eigenvalues -- 0.58842 0.60072 0.60401 0.60853 0.61450 Alpha virt. eigenvalues -- 0.62244 0.62512 0.62938 0.63122 0.64486 Alpha virt. eigenvalues -- 0.65117 0.65612 0.66173 0.67762 0.68309 Alpha virt. eigenvalues -- 0.68517 0.68875 0.69595 0.70816 0.70894 Alpha virt. eigenvalues -- 0.72535 0.73046 0.73555 0.73839 0.75033 Alpha virt. eigenvalues -- 0.75930 0.76455 0.77545 0.78078 0.78712 Alpha virt. eigenvalues -- 0.79246 0.79730 0.80656 0.81105 0.81435 Alpha virt. eigenvalues -- 0.81578 0.82228 0.83100 0.83883 0.84553 Alpha virt. eigenvalues -- 0.85261 0.85372 0.86021 0.86592 0.87278 Alpha virt. eigenvalues -- 0.87809 0.88274 0.88843 0.89007 0.90164 Alpha virt. eigenvalues -- 0.90540 0.91511 0.92205 0.92360 0.92715 Alpha virt. eigenvalues -- 0.93348 0.94146 0.95089 0.95375 0.96023 Alpha virt. eigenvalues -- 0.96452 0.97064 0.98032 0.98618 0.99005 Alpha virt. eigenvalues -- 1.00202 1.00555 1.01119 1.01451 1.02269 Alpha virt. eigenvalues -- 1.03304 1.03522 1.03955 1.05441 1.05807 Alpha virt. eigenvalues -- 1.06438 1.06758 1.07436 1.08960 1.09136 Alpha virt. eigenvalues -- 1.09863 1.10065 1.10711 1.12193 1.12598 Alpha virt. eigenvalues -- 1.13129 1.13762 1.14858 1.15325 1.15447 Alpha virt. eigenvalues -- 1.16241 1.16940 1.17569 1.18280 1.19786 Alpha virt. eigenvalues -- 1.20214 1.21062 1.22022 1.22564 1.23239 Alpha virt. eigenvalues -- 1.24899 1.25130 1.25593 1.26104 1.27727 Alpha virt. eigenvalues -- 1.27741 1.29449 1.29978 1.31067 1.31324 Alpha virt. eigenvalues -- 1.31905 1.32508 1.33098 1.34439 1.35064 Alpha virt. eigenvalues -- 1.35852 1.36334 1.37431 1.38107 1.39525 Alpha virt. eigenvalues -- 1.39863 1.40760 1.41321 1.42422 1.42853 Alpha virt. eigenvalues -- 1.43961 1.44344 1.45334 1.45742 1.46646 Alpha virt. eigenvalues -- 1.47226 1.47942 1.49120 1.49938 1.50153 Alpha virt. eigenvalues -- 1.51051 1.51762 1.52280 1.53167 1.53880 Alpha virt. eigenvalues -- 1.54781 1.56033 1.56487 1.56704 1.57174 Alpha virt. eigenvalues -- 1.57918 1.58631 1.58897 1.59759 1.60746 Alpha virt. eigenvalues -- 1.61584 1.61805 1.62081 1.63523 1.64629 Alpha virt. eigenvalues -- 1.64869 1.65393 1.65949 1.66475 1.66711 Alpha virt. eigenvalues -- 1.67386 1.68235 1.69301 1.71156 1.71506 Alpha virt. eigenvalues -- 1.71877 1.72599 1.72776 1.74083 1.74821 Alpha virt. eigenvalues -- 1.76138 1.76602 1.77257 1.77719 1.78514 Alpha virt. eigenvalues -- 1.78854 1.79548 1.80769 1.81067 1.82246 Alpha virt. eigenvalues -- 1.83853 1.84398 1.84879 1.85512 1.86527 Alpha virt. eigenvalues -- 1.87685 1.88519 1.88976 1.89481 1.90559 Alpha virt. eigenvalues -- 1.91477 1.92848 1.93643 1.94319 1.94802 Alpha virt. eigenvalues -- 1.96267 1.96938 1.98037 1.98751 1.99057 Alpha virt. eigenvalues -- 2.00197 2.01240 2.02411 2.03272 2.04550 Alpha virt. eigenvalues -- 2.04969 2.07290 2.08080 2.08833 2.10937 Alpha virt. eigenvalues -- 2.11296 2.12577 2.13526 2.14280 2.14937 Alpha virt. eigenvalues -- 2.16183 2.16606 2.16958 2.18588 2.20317 Alpha virt. eigenvalues -- 2.21024 2.21602 2.22814 2.23431 2.24748 Alpha virt. eigenvalues -- 2.25616 2.26352 2.27329 2.27376 2.28439 Alpha virt. eigenvalues -- 2.29776 2.30788 2.31574 2.32880 2.33262 Alpha virt. eigenvalues -- 2.34360 2.35914 2.37245 2.37748 2.39283 Alpha virt. eigenvalues -- 2.40794 2.41848 2.44262 2.45668 2.47355 Alpha virt. eigenvalues -- 2.48979 2.49928 2.50896 2.54389 2.55147 Alpha virt. eigenvalues -- 2.57313 2.58686 2.60970 2.62389 2.62623 Alpha virt. eigenvalues -- 2.67648 2.69764 2.73290 2.74833 2.76633 Alpha virt. eigenvalues -- 2.78701 2.79105 2.81709 2.90955 2.93444 Alpha virt. eigenvalues -- 2.94264 2.99076 2.99967 3.03906 3.04930 Alpha virt. eigenvalues -- 3.10072 3.11900 3.16067 3.17765 3.19640 Alpha virt. eigenvalues -- 3.21999 3.23658 3.25031 3.27100 3.28027 Alpha virt. eigenvalues -- 3.29032 3.31002 3.32383 3.33687 3.34819 Alpha virt. eigenvalues -- 3.36163 3.38190 3.38629 3.40054 3.41356 Alpha virt. eigenvalues -- 3.42287 3.43481 3.45404 3.46419 3.47715 Alpha virt. eigenvalues -- 3.48410 3.49978 3.50478 3.51872 3.52137 Alpha virt. eigenvalues -- 3.53540 3.54949 3.55970 3.56587 3.57747 Alpha virt. eigenvalues -- 3.58618 3.59756 3.60143 3.61315 3.62530 Alpha virt. eigenvalues -- 3.62903 3.64901 3.65886 3.66390 3.66992 Alpha virt. eigenvalues -- 3.68012 3.69191 3.70405 3.70873 3.72073 Alpha virt. eigenvalues -- 3.73165 3.74073 3.76394 3.77051 3.78088 Alpha virt. eigenvalues -- 3.78696 3.79865 3.80792 3.81808 3.82953 Alpha virt. eigenvalues -- 3.83914 3.85034 3.85254 3.86137 3.87691 Alpha virt. eigenvalues -- 3.89863 3.90415 3.91454 3.92551 3.93303 Alpha virt. eigenvalues -- 3.96362 3.96667 3.98250 3.99577 4.00049 Alpha virt. eigenvalues -- 4.01011 4.02551 4.03597 4.04448 4.05452 Alpha virt. eigenvalues -- 4.07234 4.07856 4.08115 4.10345 4.10664 Alpha virt. eigenvalues -- 4.11151 4.12345 4.13131 4.14514 4.16092 Alpha virt. eigenvalues -- 4.16962 4.20759 4.21758 4.22860 4.24908 Alpha virt. eigenvalues -- 4.25663 4.28447 4.29130 4.30923 4.32615 Alpha virt. eigenvalues -- 4.35540 4.36639 4.36768 4.39323 4.41893 Alpha virt. eigenvalues -- 4.42768 4.43760 4.46376 4.48305 4.50205 Alpha virt. eigenvalues -- 4.51009 4.51610 4.54200 4.54992 4.56399 Alpha virt. eigenvalues -- 4.57251 4.58157 4.59781 4.59977 4.61431 Alpha virt. eigenvalues -- 4.63426 4.65026 4.65543 4.65618 4.67137 Alpha virt. eigenvalues -- 4.69521 4.70340 4.71552 4.72311 4.73765 Alpha virt. eigenvalues -- 4.75950 4.76624 4.78288 4.79433 4.81513 Alpha virt. eigenvalues -- 4.82243 4.84209 4.84914 4.88711 4.90068 Alpha virt. eigenvalues -- 4.90814 4.94192 4.94351 4.95842 4.97808 Alpha virt. eigenvalues -- 5.00136 5.00786 5.02694 5.03723 5.04854 Alpha virt. eigenvalues -- 5.07404 5.07734 5.09456 5.10772 5.11500 Alpha virt. eigenvalues -- 5.13179 5.14337 5.15292 5.16762 5.18610 Alpha virt. eigenvalues -- 5.20594 5.21556 5.23681 5.24345 5.25552 Alpha virt. eigenvalues -- 5.26313 5.28383 5.29257 5.30003 5.33694 Alpha virt. eigenvalues -- 5.33890 5.34908 5.40351 5.40787 5.41792 Alpha virt. eigenvalues -- 5.42532 5.44348 5.46441 5.47985 5.48535 Alpha virt. eigenvalues -- 5.51343 5.53930 5.56404 5.57632 5.59793 Alpha virt. eigenvalues -- 5.63028 5.63826 5.66692 5.72716 5.76682 Alpha virt. eigenvalues -- 5.77621 5.79871 5.81405 5.85312 5.85938 Alpha virt. eigenvalues -- 5.89076 5.92220 5.94596 5.96580 5.97010 Alpha virt. eigenvalues -- 5.98883 5.99221 6.02178 6.02519 6.03701 Alpha virt. eigenvalues -- 6.06289 6.07894 6.11602 6.27358 6.27910 Alpha virt. eigenvalues -- 6.29717 6.31102 6.32533 6.42417 6.47462 Alpha virt. eigenvalues -- 6.52027 6.54023 6.60032 6.60704 6.63034 Alpha virt. eigenvalues -- 6.64989 6.66571 6.69274 6.70079 6.73134 Alpha virt. eigenvalues -- 6.74732 6.79507 6.83201 6.84374 6.92163 Alpha virt. eigenvalues -- 7.01619 7.07679 7.18320 7.18497 7.25027 Alpha virt. eigenvalues -- 7.34572 7.40919 7.49197 7.80786 7.97472 Alpha virt. eigenvalues -- 8.38193 13.48523 15.67669 17.01089 17.32207 Alpha virt. eigenvalues -- 17.61293 17.74252 18.32807 19.44134 Beta occ. eigenvalues -- -19.35269 -19.29976 -10.36619 -10.29746 -10.29125 Beta occ. eigenvalues -- -10.28749 -10.28714 -10.27345 -1.25370 -0.96594 Beta occ. eigenvalues -- -0.88082 -0.85713 -0.80298 -0.78707 -0.69891 Beta occ. eigenvalues -- -0.65117 -0.59059 -0.57557 -0.55034 -0.53428 Beta occ. eigenvalues -- -0.51674 -0.51082 -0.49556 -0.47940 -0.47573 Beta occ. eigenvalues -- -0.46177 -0.44955 -0.43389 -0.42602 -0.41055 Beta occ. eigenvalues -- -0.40357 -0.34093 Beta virt. eigenvalues -- -0.02717 0.02796 0.03533 0.03718 0.04180 Beta virt. eigenvalues -- 0.05275 0.05512 0.05611 0.05982 0.06832 Beta virt. eigenvalues -- 0.07479 0.08039 0.08159 0.08643 0.10210 Beta virt. eigenvalues -- 0.10943 0.11139 0.11740 0.12311 0.12634 Beta virt. eigenvalues -- 0.12760 0.13192 0.13372 0.13976 0.14330 Beta virt. eigenvalues -- 0.14638 0.14855 0.15340 0.15809 0.16530 Beta virt. eigenvalues -- 0.16853 0.17071 0.17744 0.18496 0.18644 Beta virt. eigenvalues -- 0.19187 0.19806 0.20416 0.21622 0.22081 Beta virt. eigenvalues -- 0.22348 0.22622 0.23107 0.23583 0.24538 Beta virt. eigenvalues -- 0.24988 0.25756 0.26004 0.26434 0.26542 Beta virt. eigenvalues -- 0.27123 0.27710 0.28195 0.29091 0.29383 Beta virt. eigenvalues -- 0.29936 0.30658 0.31303 0.31714 0.31828 Beta virt. eigenvalues -- 0.32534 0.33079 0.33591 0.33729 0.34511 Beta virt. eigenvalues -- 0.34825 0.35375 0.35738 0.36239 0.36565 Beta virt. eigenvalues -- 0.36765 0.37433 0.38178 0.38695 0.38799 Beta virt. eigenvalues -- 0.39014 0.39592 0.39606 0.40166 0.40380 Beta virt. eigenvalues -- 0.41095 0.41193 0.41940 0.42218 0.42629 Beta virt. eigenvalues -- 0.43031 0.43316 0.44352 0.44734 0.45738 Beta virt. eigenvalues -- 0.46088 0.46508 0.46781 0.47436 0.47705 Beta virt. eigenvalues -- 0.47854 0.48278 0.49060 0.49734 0.50453 Beta virt. eigenvalues -- 0.50598 0.51065 0.51820 0.52144 0.53065 Beta virt. eigenvalues -- 0.53364 0.54230 0.54481 0.54765 0.55189 Beta virt. eigenvalues -- 0.55810 0.56086 0.56968 0.57719 0.57913 Beta virt. eigenvalues -- 0.58140 0.58883 0.60083 0.60495 0.60930 Beta virt. eigenvalues -- 0.61476 0.62285 0.62522 0.62980 0.63132 Beta virt. eigenvalues -- 0.64586 0.65147 0.65680 0.66202 0.67828 Beta virt. eigenvalues -- 0.68323 0.68698 0.68953 0.69693 0.70849 Beta virt. eigenvalues -- 0.70955 0.72582 0.73116 0.73593 0.73915 Beta virt. eigenvalues -- 0.75176 0.75993 0.76583 0.77622 0.78317 Beta virt. eigenvalues -- 0.78798 0.79340 0.79837 0.80697 0.81183 Beta virt. eigenvalues -- 0.81445 0.81628 0.82357 0.83233 0.83976 Beta virt. eigenvalues -- 0.84590 0.85313 0.85429 0.86045 0.86636 Beta virt. eigenvalues -- 0.87366 0.87914 0.88356 0.88963 0.89088 Beta virt. eigenvalues -- 0.90315 0.90607 0.91566 0.92286 0.92445 Beta virt. eigenvalues -- 0.92798 0.93461 0.94209 0.95196 0.95416 Beta virt. eigenvalues -- 0.96144 0.96563 0.97100 0.98051 0.98664 Beta virt. eigenvalues -- 0.99040 1.00272 1.00613 1.01220 1.01561 Beta virt. eigenvalues -- 1.02383 1.03377 1.03608 1.04011 1.05593 Beta virt. eigenvalues -- 1.05889 1.06600 1.06971 1.07488 1.08979 Beta virt. eigenvalues -- 1.09242 1.09924 1.10105 1.10774 1.12250 Beta virt. eigenvalues -- 1.12656 1.13175 1.13787 1.14924 1.15390 Beta virt. eigenvalues -- 1.15476 1.16269 1.16975 1.17590 1.18295 Beta virt. eigenvalues -- 1.19839 1.20245 1.21068 1.22041 1.22617 Beta virt. eigenvalues -- 1.23285 1.24940 1.25169 1.25638 1.26165 Beta virt. eigenvalues -- 1.27747 1.27796 1.29521 1.30014 1.31136 Beta virt. eigenvalues -- 1.31361 1.31955 1.32588 1.33137 1.34461 Beta virt. eigenvalues -- 1.35101 1.35930 1.36375 1.37471 1.38221 Beta virt. eigenvalues -- 1.39557 1.39955 1.40830 1.41496 1.42472 Beta virt. eigenvalues -- 1.42912 1.44064 1.44414 1.45344 1.45947 Beta virt. eigenvalues -- 1.46713 1.47279 1.48142 1.49353 1.49970 Beta virt. eigenvalues -- 1.50309 1.51144 1.51908 1.52341 1.53278 Beta virt. eigenvalues -- 1.54077 1.54907 1.56127 1.56529 1.56760 Beta virt. eigenvalues -- 1.57243 1.57989 1.58686 1.58962 1.59791 Beta virt. eigenvalues -- 1.60786 1.61644 1.61863 1.62127 1.63553 Beta virt. eigenvalues -- 1.64687 1.64921 1.65501 1.66057 1.66511 Beta virt. eigenvalues -- 1.66826 1.67549 1.68280 1.69422 1.71269 Beta virt. eigenvalues -- 1.71598 1.71899 1.72640 1.72852 1.74136 Beta virt. eigenvalues -- 1.74854 1.76287 1.76674 1.77327 1.77794 Beta virt. eigenvalues -- 1.78580 1.78919 1.79590 1.80836 1.81154 Beta virt. eigenvalues -- 1.82292 1.83947 1.84514 1.85015 1.85593 Beta virt. eigenvalues -- 1.86611 1.87710 1.88629 1.89120 1.89530 Beta virt. eigenvalues -- 1.90726 1.91714 1.92925 1.93672 1.94377 Beta virt. eigenvalues -- 1.95033 1.96397 1.97044 1.98142 1.98888 Beta virt. eigenvalues -- 1.99194 2.00449 2.01398 2.02583 2.03378 Beta virt. eigenvalues -- 2.04755 2.05125 2.07392 2.08302 2.09279 Beta virt. eigenvalues -- 2.11032 2.11362 2.12889 2.13786 2.14573 Beta virt. eigenvalues -- 2.15007 2.16440 2.16692 2.17175 2.18714 Beta virt. eigenvalues -- 2.20476 2.21529 2.22135 2.23202 2.23781 Beta virt. eigenvalues -- 2.24995 2.26147 2.26539 2.27539 2.28171 Beta virt. eigenvalues -- 2.28820 2.30282 2.30997 2.31781 2.33071 Beta virt. eigenvalues -- 2.33760 2.34681 2.36304 2.37748 2.37979 Beta virt. eigenvalues -- 2.39354 2.40962 2.42066 2.44697 2.45796 Beta virt. eigenvalues -- 2.47453 2.49316 2.50107 2.51166 2.54678 Beta virt. eigenvalues -- 2.55335 2.57712 2.59047 2.61274 2.62802 Beta virt. eigenvalues -- 2.63206 2.68191 2.70221 2.73708 2.75000 Beta virt. eigenvalues -- 2.77046 2.78946 2.79429 2.82086 2.91123 Beta virt. eigenvalues -- 2.93884 2.94607 2.99281 3.00498 3.04253 Beta virt. eigenvalues -- 3.05113 3.10340 3.12016 3.16264 3.17870 Beta virt. eigenvalues -- 3.20031 3.22400 3.23770 3.25486 3.27193 Beta virt. eigenvalues -- 3.28531 3.29169 3.31058 3.32490 3.33992 Beta virt. eigenvalues -- 3.34877 3.36221 3.38411 3.38979 3.40116 Beta virt. eigenvalues -- 3.41517 3.42574 3.43515 3.45537 3.46464 Beta virt. eigenvalues -- 3.47890 3.48455 3.50036 3.50559 3.51908 Beta virt. eigenvalues -- 3.52216 3.53575 3.55055 3.56104 3.56655 Beta virt. eigenvalues -- 3.57789 3.58688 3.59832 3.60240 3.61369 Beta virt. eigenvalues -- 3.62554 3.62982 3.64933 3.65932 3.66460 Beta virt. eigenvalues -- 3.67065 3.68095 3.69284 3.70443 3.70952 Beta virt. eigenvalues -- 3.72136 3.73218 3.74145 3.76417 3.77127 Beta virt. eigenvalues -- 3.78160 3.78752 3.79900 3.80848 3.81846 Beta virt. eigenvalues -- 3.82975 3.83954 3.85083 3.85295 3.86266 Beta virt. eigenvalues -- 3.87760 3.89921 3.90512 3.91496 3.92642 Beta virt. eigenvalues -- 3.93333 3.96416 3.96687 3.98314 3.99632 Beta virt. eigenvalues -- 4.00121 4.01085 4.02708 4.03658 4.04496 Beta virt. eigenvalues -- 4.05511 4.07282 4.07944 4.08173 4.10528 Beta virt. eigenvalues -- 4.10738 4.11257 4.12379 4.13187 4.14572 Beta virt. eigenvalues -- 4.16178 4.17022 4.20779 4.21890 4.22953 Beta virt. eigenvalues -- 4.24970 4.25850 4.28488 4.29198 4.30958 Beta virt. eigenvalues -- 4.32625 4.35680 4.36754 4.36991 4.39377 Beta virt. eigenvalues -- 4.42030 4.42910 4.43916 4.46555 4.48344 Beta virt. eigenvalues -- 4.50950 4.51235 4.51709 4.54279 4.55096 Beta virt. eigenvalues -- 4.57336 4.57456 4.58192 4.59920 4.60086 Beta virt. eigenvalues -- 4.61548 4.63479 4.65072 4.65646 4.66226 Beta virt. eigenvalues -- 4.67643 4.69836 4.70794 4.71802 4.72968 Beta virt. eigenvalues -- 4.73847 4.76625 4.76807 4.78372 4.79699 Beta virt. eigenvalues -- 4.81723 4.82611 4.84423 4.85148 4.88815 Beta virt. eigenvalues -- 4.90369 4.91317 4.94223 4.94607 4.95860 Beta virt. eigenvalues -- 4.97982 5.00310 5.00848 5.02773 5.03773 Beta virt. eigenvalues -- 5.04911 5.07511 5.07801 5.09582 5.10811 Beta virt. eigenvalues -- 5.11571 5.13242 5.14390 5.15434 5.16810 Beta virt. eigenvalues -- 5.18661 5.20704 5.21603 5.23711 5.24422 Beta virt. eigenvalues -- 5.25607 5.26386 5.28474 5.29350 5.30098 Beta virt. eigenvalues -- 5.33793 5.33922 5.34946 5.40373 5.40871 Beta virt. eigenvalues -- 5.41833 5.42576 5.44384 5.46512 5.48038 Beta virt. eigenvalues -- 5.48579 5.51413 5.53966 5.56440 5.57667 Beta virt. eigenvalues -- 5.59828 5.63046 5.63875 5.66714 5.72753 Beta virt. eigenvalues -- 5.76705 5.78362 5.80282 5.81455 5.85592 Beta virt. eigenvalues -- 5.86048 5.89225 5.92289 5.94851 5.96754 Beta virt. eigenvalues -- 5.97219 5.98969 5.99361 6.02712 6.03178 Beta virt. eigenvalues -- 6.03974 6.06848 6.08344 6.13305 6.28713 Beta virt. eigenvalues -- 6.30025 6.31955 6.32244 6.35775 6.43701 Beta virt. eigenvalues -- 6.48680 6.53275 6.55298 6.61044 6.61277 Beta virt. eigenvalues -- 6.63818 6.65648 6.67621 6.70777 6.71406 Beta virt. eigenvalues -- 6.73566 6.75739 6.80520 6.88479 6.89378 Beta virt. eigenvalues -- 6.93745 7.06180 7.09933 7.20417 7.21926 Beta virt. eigenvalues -- 7.26234 7.37438 7.42600 7.52350 7.81961 Beta virt. eigenvalues -- 7.98735 8.39200 13.51374 15.68986 17.01096 Beta virt. eigenvalues -- 17.32223 17.61303 17.74284 18.32827 19.44166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.404211 0.494571 0.003604 -0.011141 -0.069922 -0.036223 2 C 0.494571 7.257277 0.462079 0.455368 -0.461095 -0.204569 3 H 0.003604 0.462079 0.371761 0.013396 0.000859 -0.017052 4 H -0.011141 0.455368 0.013396 0.370345 -0.042836 0.000592 5 C -0.069922 -0.461095 0.000859 -0.042836 6.680420 -0.554105 6 C -0.036223 -0.204569 -0.017052 0.000592 -0.554105 6.442485 7 H -0.014133 -0.059008 -0.014067 0.000977 -0.088368 0.465585 8 H -0.027120 -0.154747 -0.012984 -0.007618 -0.229859 0.498770 9 C 0.007763 0.022155 0.006376 0.000395 0.124247 -0.012115 10 H -0.000218 -0.004426 -0.000350 -0.000296 0.010861 0.005200 11 H 0.001271 0.013947 0.001624 0.000502 0.002288 -0.117269 12 C -0.001263 0.003216 0.001884 0.001624 -0.015078 0.073004 13 H -0.000465 -0.000051 0.000020 0.000081 0.000094 -0.004492 14 H -0.000721 -0.000231 0.000557 0.000584 0.017266 -0.018465 15 H 0.000002 -0.000026 -0.000005 0.000014 -0.004365 0.001999 16 C 0.006549 -0.215264 -0.041006 -0.060787 -0.828853 0.040237 17 H -0.001728 -0.037649 -0.009566 -0.003365 0.030779 0.015993 18 H 0.001817 0.022348 0.001939 -0.002624 -0.081904 -0.066952 19 H -0.002059 -0.070576 -0.006400 -0.009650 -0.154523 0.027422 20 O 0.024220 0.041863 -0.008796 -0.009007 -0.379903 0.089060 21 O 0.005411 0.050893 0.000343 -0.004615 -0.216017 0.004682 7 8 9 10 11 12 1 H -0.014133 -0.027120 0.007763 -0.000218 0.001271 -0.001263 2 C -0.059008 -0.154747 0.022155 -0.004426 0.013947 0.003216 3 H -0.014067 -0.012984 0.006376 -0.000350 0.001624 0.001884 4 H 0.000977 -0.007618 0.000395 -0.000296 0.000502 0.001624 5 C -0.088368 -0.229859 0.124247 0.010861 0.002288 -0.015078 6 C 0.465585 0.498770 -0.012115 0.005200 -0.117269 0.073004 7 H 0.522204 0.016653 -0.148823 0.005963 -0.036295 0.014553 8 H 0.016653 0.581150 -0.051572 0.005923 -0.035832 -0.027012 9 C -0.148823 -0.051572 5.685840 0.434252 0.479985 -0.019918 10 H 0.005963 0.005923 0.434252 0.400890 -0.028757 0.014373 11 H -0.036295 -0.035832 0.479985 -0.028757 0.550923 -0.089188 12 C 0.014553 -0.027012 -0.019918 0.014373 -0.089188 5.876823 13 H 0.003008 0.004440 0.019638 0.004025 -0.012537 0.397054 14 H 0.000003 -0.005697 -0.001360 0.002215 0.002294 0.327097 15 H 0.000419 0.000712 -0.028812 -0.002895 -0.007130 0.453375 16 C 0.035721 0.083989 -0.060186 0.005926 -0.003582 -0.033504 17 H 0.002980 0.009111 -0.003895 -0.001126 -0.001621 -0.000876 18 H -0.005201 0.002024 -0.000598 -0.006551 0.000099 -0.002476 19 H 0.003336 0.007378 0.001751 0.003699 -0.000715 -0.002949 20 O 0.012644 0.015202 -0.005951 0.000356 -0.000587 -0.020293 21 O -0.004140 -0.007312 -0.002779 -0.000752 -0.000127 0.006230 13 14 15 16 17 18 1 H -0.000465 -0.000721 0.000002 0.006549 -0.001728 0.001817 2 C -0.000051 -0.000231 -0.000026 -0.215264 -0.037649 0.022348 3 H 0.000020 0.000557 -0.000005 -0.041006 -0.009566 0.001939 4 H 0.000081 0.000584 0.000014 -0.060787 -0.003365 -0.002624 5 C 0.000094 0.017266 -0.004365 -0.828853 0.030779 -0.081904 6 C -0.004492 -0.018465 0.001999 0.040237 0.015993 -0.066952 7 H 0.003008 0.000003 0.000419 0.035721 0.002980 -0.005201 8 H 0.004440 -0.005697 0.000712 0.083989 0.009111 0.002024 9 C 0.019638 -0.001360 -0.028812 -0.060186 -0.003895 -0.000598 10 H 0.004025 0.002215 -0.002895 0.005926 -0.001126 -0.006551 11 H -0.012537 0.002294 -0.007130 -0.003582 -0.001621 0.000099 12 C 0.397054 0.327097 0.453375 -0.033504 -0.000876 -0.002476 13 H 0.346657 0.002387 0.008523 0.000020 0.000154 -0.000424 14 H 0.002387 0.354867 -0.010097 -0.017990 -0.001271 0.004435 15 H 0.008523 -0.010097 0.359303 0.001724 0.000113 0.000355 16 C 0.000020 -0.017990 0.001724 6.951868 0.343615 0.406003 17 H 0.000154 -0.001271 0.000113 0.343615 0.363308 -0.036299 18 H -0.000424 0.004435 0.000355 0.406003 -0.036299 0.455327 19 H -0.000213 -0.002317 -0.000046 0.567552 0.010915 -0.018795 20 O 0.003293 -0.018301 -0.000901 0.142135 0.001007 0.011219 21 O -0.001033 0.013070 0.000195 0.021614 0.000378 0.009129 19 20 21 1 H -0.002059 0.024220 0.005411 2 C -0.070576 0.041863 0.050893 3 H -0.006400 -0.008796 0.000343 4 H -0.009650 -0.009007 -0.004615 5 C -0.154523 -0.379903 -0.216017 6 C 0.027422 0.089060 0.004682 7 H 0.003336 0.012644 -0.004140 8 H 0.007378 0.015202 -0.007312 9 C 0.001751 -0.005951 -0.002779 10 H 0.003699 0.000356 -0.000752 11 H -0.000715 -0.000587 -0.000127 12 C -0.002949 -0.020293 0.006230 13 H -0.000213 0.003293 -0.001033 14 H -0.002317 -0.018301 0.013070 15 H -0.000046 -0.000901 0.000195 16 C 0.567552 0.142135 0.021614 17 H 0.010915 0.001007 0.000378 18 H -0.018795 0.011219 0.009129 19 H 0.410943 0.006824 0.018720 20 O 0.006824 8.626034 -0.262796 21 O 0.018720 -0.262796 8.830004 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001793 -0.014666 0.000113 -0.000900 0.002843 0.007615 2 C -0.014666 -0.015114 0.013654 -0.005785 0.054394 -0.033746 3 H 0.000113 0.013654 -0.001463 0.001858 -0.006561 -0.003446 4 H -0.000900 -0.005785 0.001858 -0.004564 0.003668 -0.001700 5 C 0.002843 0.054394 -0.006561 0.003668 -0.021236 -0.080400 6 C 0.007615 -0.033746 -0.003446 -0.001700 -0.080400 0.111569 7 H 0.000626 0.000018 0.000015 -0.000232 0.003462 -0.012589 8 H 0.001906 0.004490 -0.001096 0.000606 -0.026791 0.017797 9 C -0.000663 -0.001986 0.000194 0.000039 -0.009995 -0.000098 10 H -0.000071 -0.000577 0.000065 -0.000107 -0.002723 -0.000901 11 H -0.000074 -0.000303 0.000170 -0.000086 0.005249 -0.003609 12 C -0.000113 -0.000973 0.000086 -0.000124 -0.002275 0.000413 13 H -0.000042 -0.000493 -0.000050 0.000025 -0.002649 0.000721 14 H -0.000047 0.000349 0.000061 -0.000036 -0.001748 -0.000258 15 H 0.000001 -0.000001 -0.000003 0.000017 0.000322 -0.000628 16 C 0.002718 0.033740 -0.003067 0.005329 0.037449 -0.006820 17 H -0.000074 -0.008045 0.000221 -0.000628 -0.006313 0.005790 18 H 0.000221 0.008461 0.000132 0.000547 0.002890 -0.006215 19 H 0.000377 0.000602 -0.000917 0.000695 0.001682 0.003095 20 O 0.002189 -0.045595 0.000491 -0.004791 0.050496 0.012871 21 O -0.003730 0.008792 0.001116 0.002669 -0.004887 0.002018 7 8 9 10 11 12 1 H 0.000626 0.001906 -0.000663 -0.000071 -0.000074 -0.000113 2 C 0.000018 0.004490 -0.001986 -0.000577 -0.000303 -0.000973 3 H 0.000015 -0.001096 0.000194 0.000065 0.000170 0.000086 4 H -0.000232 0.000606 0.000039 -0.000107 -0.000086 -0.000124 5 C 0.003462 -0.026791 -0.009995 -0.002723 0.005249 -0.002275 6 C -0.012589 0.017797 -0.000098 -0.000901 -0.003609 0.000413 7 H 0.009430 -0.004314 -0.004167 0.001453 0.003646 -0.000143 8 H -0.004314 0.005700 0.010605 -0.000025 -0.004452 -0.000397 9 C -0.004167 0.010605 0.018747 -0.003140 -0.010556 -0.000478 10 H 0.001453 -0.000025 -0.003140 0.001663 0.001764 -0.000632 11 H 0.003646 -0.004452 -0.010556 0.001764 0.005882 0.002059 12 C -0.000143 -0.000397 -0.000478 -0.000632 0.002059 -0.001056 13 H -0.000164 0.001762 0.002391 -0.000470 -0.001238 -0.001738 14 H -0.000040 -0.000039 -0.000946 -0.000320 0.001085 0.000833 15 H -0.000220 0.000226 0.001914 -0.000237 -0.000843 -0.001421 16 C 0.002247 -0.006342 0.001096 0.002922 0.000630 0.003704 17 H -0.000820 0.000940 -0.000904 -0.000407 -0.000304 -0.000400 18 H 0.000751 -0.001166 0.000462 0.000852 0.000398 0.000927 19 H 0.000130 -0.000080 -0.000435 0.000245 0.000002 0.000178 20 O 0.001724 0.000853 -0.003283 0.000921 0.000830 0.000781 21 O -0.000865 0.000115 0.000061 -0.000125 -0.000157 0.000979 13 14 15 16 17 18 1 H -0.000042 -0.000047 0.000001 0.002718 -0.000074 0.000221 2 C -0.000493 0.000349 -0.000001 0.033740 -0.008045 0.008461 3 H -0.000050 0.000061 -0.000003 -0.003067 0.000221 0.000132 4 H 0.000025 -0.000036 0.000017 0.005329 -0.000628 0.000547 5 C -0.002649 -0.001748 0.000322 0.037449 -0.006313 0.002890 6 C 0.000721 -0.000258 -0.000628 -0.006820 0.005790 -0.006215 7 H -0.000164 -0.000040 -0.000220 0.002247 -0.000820 0.000751 8 H 0.001762 -0.000039 0.000226 -0.006342 0.000940 -0.001166 9 C 0.002391 -0.000946 0.001914 0.001096 -0.000904 0.000462 10 H -0.000470 -0.000320 -0.000237 0.002922 -0.000407 0.000852 11 H -0.001238 0.001085 -0.000843 0.000630 -0.000304 0.000398 12 C -0.001738 0.000833 -0.001421 0.003704 -0.000400 0.000927 13 H 0.002166 -0.001600 0.000934 0.000744 0.000030 0.000109 14 H -0.001600 -0.000339 -0.000252 0.001028 -0.000008 0.000432 15 H 0.000934 -0.000252 0.001294 -0.000409 0.000019 -0.000201 16 C 0.000744 0.001028 -0.000409 -0.048269 0.009709 -0.007240 17 H 0.000030 -0.000008 0.000019 0.009709 -0.003457 -0.000308 18 H 0.000109 0.000432 -0.000201 -0.007240 -0.000308 0.005260 19 H 0.000021 -0.000072 -0.000016 -0.007200 0.004826 -0.004762 20 O -0.000781 0.003783 -0.000831 -0.016662 -0.001831 0.004224 21 O 0.000317 -0.000550 0.000137 -0.007513 0.002192 -0.005425 19 20 21 1 H 0.000377 0.002189 -0.003730 2 C 0.000602 -0.045595 0.008792 3 H -0.000917 0.000491 0.001116 4 H 0.000695 -0.004791 0.002669 5 C 0.001682 0.050496 -0.004887 6 C 0.003095 0.012871 0.002018 7 H 0.000130 0.001724 -0.000865 8 H -0.000080 0.000853 0.000115 9 C -0.000435 -0.003283 0.000061 10 H 0.000245 0.000921 -0.000125 11 H 0.000002 0.000830 -0.000157 12 C 0.000178 0.000781 0.000979 13 H 0.000021 -0.000781 0.000317 14 H -0.000072 0.003783 -0.000550 15 H -0.000016 -0.000831 0.000137 16 C -0.007200 -0.016662 -0.007513 17 H 0.004826 -0.001831 0.002192 18 H -0.004762 0.004224 -0.005425 19 H 0.000121 -0.004018 0.003071 20 O -0.004018 0.448653 -0.160463 21 O 0.003071 -0.160463 0.872431 Mulliken charges and spin densities: 1 2 1 H 0.215574 0.000023 2 C -1.616074 -0.002782 3 H 0.245788 0.001574 4 H 0.308062 -0.003501 5 C 2.260012 -0.003124 6 C -0.633787 0.011479 7 H 0.285988 -0.000051 8 H 0.334400 0.000300 9 C -0.446392 -0.001145 10 H 0.151689 0.000147 11 H 0.280707 0.000094 12 C -0.956674 0.000210 13 H 0.229823 -0.000006 14 H 0.351674 0.001317 15 H 0.227542 -0.000200 16 C -1.345784 -0.002205 17 H 0.319043 0.000230 18 H 0.307127 0.000350 19 H 0.209703 -0.002456 20 O -0.267324 0.289562 21 O -0.461097 0.710183 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.846650 -0.004686 5 C 2.260012 -0.003124 6 C -0.013399 0.011728 9 C -0.013996 -0.000904 12 C -0.147635 0.001321 16 C -0.509910 -0.004081 20 O -0.267324 0.289562 21 O -0.461097 0.710183 Electronic spatial extent (au): = 1111.3031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9570 Y= -2.8071 Z= 0.4293 Tot= 2.9966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5066 YY= -54.0086 ZZ= -49.7947 XY= -3.2215 XZ= 0.2996 YZ= 0.8323 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2634 YY= -2.2386 ZZ= 1.9753 XY= -3.2215 XZ= 0.2996 YZ= 0.8323 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3934 YYY= -0.7314 ZZZ= -2.9314 XYY= -1.7585 XXY= -1.8986 XXZ= -0.7640 XZZ= 3.1739 YZZ= 3.0230 YYZ= 1.5556 XYZ= 0.0942 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -837.3920 YYYY= -392.7607 ZZZZ= -242.3775 XXXY= 9.0037 XXXZ= -1.3753 YYYX= 2.0500 YYYZ= -1.6756 ZZZX= -1.2752 ZZZY= -1.6983 XXYY= -215.3351 XXZZ= -180.1309 YYZZ= -105.5353 XXYZ= 1.7880 YYXZ= 2.0645 ZZXY= 3.9652 N-N= 4.149789199480D+02 E-N=-1.731882255191D+03 KE= 3.841920130882D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00021 -0.94716 -0.33797 -0.31594 2 C(13) 0.00326 3.66911 1.30923 1.22388 3 H(1) -0.00032 -1.41329 -0.50430 -0.47142 4 H(1) -0.00017 -0.78028 -0.27842 -0.26027 5 C(13) -0.00898 -10.09236 -3.60120 -3.36645 6 C(13) -0.00091 -1.01988 -0.36392 -0.34019 7 H(1) -0.00043 -1.94430 -0.69378 -0.64855 8 H(1) -0.00012 -0.54915 -0.19595 -0.18318 9 C(13) -0.00014 -0.16156 -0.05765 -0.05389 10 H(1) 0.00006 0.24761 0.08835 0.08259 11 H(1) -0.00001 -0.03165 -0.01129 -0.01056 12 C(13) 0.00088 0.99243 0.35412 0.33104 13 H(1) -0.00003 -0.11698 -0.04174 -0.03902 14 H(1) 0.00014 0.63113 0.22520 0.21052 15 H(1) 0.00013 0.55987 0.19978 0.18675 16 C(13) 0.00217 2.43785 0.86989 0.81318 17 H(1) -0.00045 -2.02852 -0.72383 -0.67664 18 H(1) -0.00023 -1.04883 -0.37425 -0.34985 19 H(1) -0.00008 -0.35980 -0.12839 -0.12002 20 O(17) 0.04009 -24.30450 -8.67245 -8.10711 21 O(17) 0.03884 -23.54467 -8.40132 -7.85366 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004307 0.004993 -0.000687 2 Atom 0.010387 0.004310 -0.014696 3 Atom -0.002511 0.006039 -0.003527 4 Atom -0.000938 0.009674 -0.008736 5 Atom -0.005448 0.011383 -0.005935 6 Atom -0.000750 0.004489 -0.003739 7 Atom -0.000996 0.003260 -0.002263 8 Atom 0.000315 0.001953 -0.002268 9 Atom 0.002918 -0.000335 -0.002584 10 Atom 0.001509 -0.000233 -0.001276 11 Atom 0.001421 -0.000100 -0.001321 12 Atom 0.006717 -0.003480 -0.003237 13 Atom 0.004841 -0.002769 -0.002072 14 Atom 0.009550 -0.004934 -0.004615 15 Atom 0.002762 -0.001446 -0.001315 16 Atom -0.010483 -0.003008 0.013491 17 Atom -0.003071 0.003106 -0.000034 18 Atom -0.002217 -0.002404 0.004622 19 Atom -0.006189 0.001307 0.004881 20 Atom -0.218606 -0.583884 0.802490 21 Atom -0.341167 -1.152322 1.493489 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002818 -0.001832 0.006172 2 Atom -0.012184 -0.003941 0.003071 3 Atom -0.001455 -0.000121 -0.000654 4 Atom -0.009124 0.000308 0.001284 5 Atom 0.003702 -0.000972 -0.003950 6 Atom 0.006144 0.000674 0.000728 7 Atom 0.002871 0.000070 0.000382 8 Atom 0.005893 0.003404 0.004315 9 Atom 0.003728 -0.000545 -0.000523 10 Atom 0.002533 -0.001545 -0.001152 11 Atom 0.001868 0.000083 0.000072 12 Atom 0.001380 0.000511 0.000277 13 Atom 0.000194 0.001994 0.000066 14 Atom -0.001348 -0.003231 0.000788 15 Atom 0.000237 -0.000541 0.000024 16 Atom 0.002626 0.004346 -0.009240 17 Atom 0.001271 -0.000496 -0.004047 18 Atom 0.002994 -0.005488 -0.005332 19 Atom -0.000573 0.002082 -0.010362 20 Atom -0.364378 -1.035375 0.533405 21 Atom -0.654178 -1.876761 1.010595 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -2.727 -0.973 -0.910 0.9716 0.1711 0.1635 1 H(1) Bbb -0.0046 -2.476 -0.883 -0.826 -0.0440 -0.5480 0.8353 Bcc 0.0098 5.203 1.856 1.735 -0.2325 0.8188 0.5249 Baa -0.0154 -2.067 -0.738 -0.689 0.1108 -0.0858 0.9901 2 C(13) Bbb -0.0052 -0.699 -0.249 -0.233 0.6156 0.7881 -0.0006 Bcc 0.0206 2.766 0.987 0.923 0.7803 -0.6095 -0.1401 Baa -0.0036 -1.935 -0.690 -0.645 0.2373 0.1011 0.9662 3 H(1) Bbb -0.0027 -1.437 -0.513 -0.479 0.9579 0.1409 -0.2500 Bcc 0.0063 3.372 1.203 1.125 -0.1614 0.9849 -0.0635 Baa -0.0091 -4.834 -1.725 -1.613 -0.2416 -0.1830 0.9530 4 H(1) Bbb -0.0059 -3.148 -1.123 -1.050 0.8336 0.4636 0.3004 Bcc 0.0150 7.983 2.848 2.663 -0.4967 0.8670 0.0405 Baa -0.0068 -0.917 -0.327 -0.306 0.2537 0.1554 0.9547 5 C(13) Bbb -0.0062 -0.831 -0.297 -0.277 0.9458 -0.2466 -0.2112 Bcc 0.0130 1.749 0.624 0.583 0.2026 0.9566 -0.2096 Baa -0.0048 -0.649 -0.232 -0.216 0.8304 -0.5352 -0.1547 6 C(13) Bbb -0.0038 -0.509 -0.182 -0.170 0.0864 -0.1507 0.9848 Bcc 0.0086 1.158 0.413 0.386 0.5504 0.8312 0.0789 Baa -0.0025 -1.333 -0.476 -0.445 0.7854 -0.4217 0.4532 7 H(1) Bbb -0.0022 -1.188 -0.424 -0.396 -0.4268 0.1614 0.8898 Bcc 0.0047 2.521 0.900 0.841 0.4484 0.8923 0.0532 Baa -0.0051 -2.695 -0.962 -0.899 -0.3519 0.6874 -0.6353 8 H(1) Bbb -0.0046 -2.437 -0.870 -0.813 0.7265 -0.2274 -0.6485 Bcc 0.0096 5.132 1.831 1.712 0.5903 0.6897 0.4194 Baa -0.0029 -0.384 -0.137 -0.128 -0.4182 0.7282 0.5430 9 C(13) Bbb -0.0026 -0.344 -0.123 -0.115 0.3641 -0.4133 0.8346 Bcc 0.0054 0.728 0.260 0.243 0.8322 0.5467 -0.0923 Baa -0.0021 -1.098 -0.392 -0.366 -0.4086 0.8200 0.4007 10 H(1) Bbb -0.0020 -1.046 -0.373 -0.349 0.4999 -0.1662 0.8500 Bcc 0.0040 2.144 0.765 0.715 0.7636 0.5476 -0.3420 Baa -0.0014 -0.726 -0.259 -0.242 -0.5168 0.7850 -0.3415 11 H(1) Bbb -0.0013 -0.704 -0.251 -0.235 -0.2119 0.2691 0.9395 Bcc 0.0027 1.430 0.510 0.477 0.8294 0.5579 0.0273 Baa -0.0038 -0.503 -0.180 -0.168 -0.1016 0.9149 -0.3906 12 C(13) Bbb -0.0032 -0.426 -0.152 -0.142 -0.1006 0.3812 0.9190 Bcc 0.0069 0.930 0.332 0.310 0.9897 0.1326 0.0533 Baa -0.0028 -1.481 -0.528 -0.494 -0.0035 0.9965 -0.0837 13 H(1) Bbb -0.0026 -1.390 -0.496 -0.464 -0.2598 0.0799 0.9623 Bcc 0.0054 2.870 1.024 0.957 0.9656 0.0251 0.2586 Baa -0.0057 -3.038 -1.084 -1.013 0.1116 -0.6130 0.7821 14 H(1) Bbb -0.0047 -2.509 -0.895 -0.837 0.2068 0.7841 0.5851 Bcc 0.0104 5.547 1.979 1.850 0.9720 -0.0965 -0.2143 Baa -0.0015 -0.794 -0.283 -0.265 -0.1076 0.8820 -0.4587 15 H(1) Bbb -0.0014 -0.724 -0.258 -0.242 0.0885 0.4681 0.8793 Bcc 0.0028 1.518 0.542 0.506 0.9902 0.0540 -0.1284 Baa -0.0135 -1.811 -0.646 -0.604 0.8332 -0.4681 -0.2945 16 C(13) Bbb -0.0044 -0.595 -0.212 -0.199 0.5432 0.7926 0.2768 Bcc 0.0179 2.406 0.859 0.803 0.1038 -0.3906 0.9147 Baa -0.0034 -1.823 -0.651 -0.608 0.8855 -0.3570 -0.2974 17 H(1) Bbb -0.0027 -1.416 -0.505 -0.472 0.4418 0.4486 0.7769 Bcc 0.0061 3.239 1.156 1.080 0.1440 0.8193 -0.5549 Baa -0.0053 -2.831 -1.010 -0.944 -0.6409 0.7655 0.0569 18 H(1) Bbb -0.0052 -2.800 -0.999 -0.934 0.6293 0.4815 0.6101 Bcc 0.0106 5.631 2.009 1.878 -0.4397 -0.4268 0.7903 Baa -0.0079 -4.236 -1.511 -1.413 -0.4976 0.6333 0.5927 19 H(1) Bbb -0.0059 -3.128 -1.116 -1.043 0.8619 0.4381 0.2555 Bcc 0.0138 7.364 2.628 2.456 0.0979 -0.6379 0.7638 Baa -0.8697 62.933 22.456 20.992 0.8567 0.2526 0.4498 20 O(17) Bbb -0.7644 55.314 19.737 18.451 -0.0798 0.9264 -0.3681 Bcc 1.6342 -118.247 -42.193 -39.443 -0.5097 0.2794 0.8137 Baa -1.5265 110.455 39.413 36.844 0.7735 0.5621 0.2926 21 O(17) Bbb -1.4865 107.561 38.380 35.878 -0.3765 0.7790 -0.5013 Bcc 3.0130 -218.016 -77.793 -72.722 -0.5098 0.2776 0.8143 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000312192 0.000282679 0.003894064 2 6 -0.001226792 0.000134753 0.000422922 3 1 -0.000741353 0.003695384 -0.000806795 4 1 -0.003392001 -0.001364944 -0.000521591 5 6 0.000592692 0.005237217 -0.001291223 6 6 0.000269680 0.000242355 0.000551653 7 1 -0.000093878 0.003974841 0.000092886 8 1 0.000258725 -0.000413756 0.003738333 9 6 0.000665774 -0.000020630 -0.000227890 10 1 0.000420676 0.001111918 -0.003745074 11 1 0.003108009 0.002559525 0.001625123 12 6 0.000248363 -0.000650435 -0.000035343 13 1 0.000450526 -0.001464988 0.003747705 14 1 -0.001728844 -0.002815911 -0.001474963 15 1 0.003998966 -0.000947350 -0.001508261 16 6 -0.000426068 -0.000254675 -0.001361646 17 1 0.000131327 0.003337967 -0.001899242 18 1 0.002172945 -0.001653406 -0.002127013 19 1 -0.002976593 -0.001316452 -0.001710267 20 8 0.015122685 0.002920178 0.008584776 21 8 -0.016542646 -0.012594269 -0.005948154 ------------------------------------------------------------------- Cartesian Forces: Max 0.016542646 RMS 0.004004599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021566605 RMS 0.003208815 Search for a local minimum. Step number 1 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00232 0.00235 0.00308 0.00331 0.00365 Eigenvalues --- 0.00405 0.02869 0.03115 0.03802 0.04612 Eigenvalues --- 0.04695 0.05357 0.05524 0.05542 0.05579 Eigenvalues --- 0.05689 0.05736 0.06090 0.06866 0.08867 Eigenvalues --- 0.09328 0.12605 0.12903 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16230 0.16792 0.21941 Eigenvalues --- 0.22024 0.25000 0.28490 0.28509 0.29004 Eigenvalues --- 0.29392 0.29678 0.32077 0.33780 0.33818 Eigenvalues --- 0.33830 0.33881 0.34016 0.34030 0.34120 Eigenvalues --- 0.34158 0.34166 0.34313 0.34372 0.34375 Eigenvalues --- 0.34445 0.61876 RFO step: Lambda=-2.99168569D-03 EMin= 2.32439097D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05728800 RMS(Int)= 0.00062796 Iteration 2 RMS(Cart)= 0.00098796 RMS(Int)= 0.00002081 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00002081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07064 -0.00386 0.00000 -0.01121 -0.01121 2.05942 R2 2.07051 -0.00380 0.00000 -0.01103 -0.01103 2.05948 R3 2.06702 -0.00363 0.00000 -0.01048 -0.01048 2.05654 R4 2.89192 -0.00697 0.00000 -0.02346 -0.02346 2.86846 R5 2.91038 -0.00807 0.00000 -0.02800 -0.02800 2.88238 R6 2.88610 -0.00714 0.00000 -0.02383 -0.02383 2.86227 R7 2.84003 -0.01001 0.00000 -0.03091 -0.03091 2.80912 R8 2.07617 -0.00396 0.00000 -0.01159 -0.01159 2.06459 R9 2.07703 -0.00374 0.00000 -0.01098 -0.01098 2.06604 R10 2.91080 -0.00749 0.00000 -0.02602 -0.02602 2.88479 R11 2.07531 -0.00390 0.00000 -0.01141 -0.01141 2.06391 R12 2.07639 -0.00434 0.00000 -0.01272 -0.01272 2.06367 R13 2.89995 -0.00651 0.00000 -0.02221 -0.02221 2.87774 R14 2.07302 -0.00400 0.00000 -0.01167 -0.01167 2.06135 R15 2.06805 -0.00353 0.00000 -0.01021 -0.01021 2.05785 R16 2.07279 -0.00437 0.00000 -0.01272 -0.01272 2.06007 R17 2.07128 -0.00378 0.00000 -0.01099 -0.01099 2.06029 R18 2.06706 -0.00336 0.00000 -0.00968 -0.00968 2.05738 R19 2.06585 -0.00362 0.00000 -0.01043 -0.01043 2.05542 R20 2.49486 -0.02157 0.00000 -0.03469 -0.03469 2.46017 A1 1.89169 0.00067 0.00000 0.00413 0.00413 1.89581 A2 1.89749 0.00072 0.00000 0.00473 0.00472 1.90221 A3 1.93607 -0.00062 0.00000 -0.00360 -0.00360 1.93247 A4 1.89390 0.00063 0.00000 0.00343 0.00342 1.89732 A5 1.91794 -0.00066 0.00000 -0.00420 -0.00421 1.91373 A6 1.92585 -0.00067 0.00000 -0.00411 -0.00412 1.92173 A7 1.93437 0.00018 0.00000 0.00130 0.00130 1.93567 A8 1.95229 0.00045 0.00000 0.00286 0.00286 1.95516 A9 1.86697 0.00005 0.00000 0.00417 0.00417 1.87113 A10 1.99619 -0.00077 0.00000 -0.00733 -0.00733 1.98886 A11 1.80986 0.00020 0.00000 0.00069 0.00067 1.81054 A12 1.89366 -0.00009 0.00000 -0.00117 -0.00118 1.89247 A13 1.85135 0.00124 0.00000 0.00492 0.00493 1.85628 A14 1.87576 0.00084 0.00000 -0.00023 -0.00025 1.87551 A15 2.07582 -0.00394 0.00000 -0.01994 -0.01996 2.05586 A16 1.85002 -0.00035 0.00000 0.00692 0.00688 1.85689 A17 1.88815 0.00103 0.00000 0.00491 0.00489 1.89304 A18 1.90993 0.00148 0.00000 0.00618 0.00610 1.91603 A19 1.91606 0.00066 0.00000 -0.00237 -0.00247 1.91359 A20 1.86250 0.00075 0.00000 0.00604 0.00609 1.86859 A21 2.02346 -0.00259 0.00000 -0.01356 -0.01360 2.00986 A22 1.84138 -0.00021 0.00000 0.00553 0.00553 1.84692 A23 1.91570 0.00060 0.00000 -0.00228 -0.00238 1.91332 A24 1.89520 0.00101 0.00000 0.00887 0.00891 1.90411 A25 1.93863 -0.00053 0.00000 -0.00338 -0.00339 1.93524 A26 1.95928 -0.00098 0.00000 -0.00684 -0.00685 1.95243 A27 1.92634 -0.00008 0.00000 0.00045 0.00045 1.92679 A28 1.87120 0.00061 0.00000 0.00201 0.00199 1.87318 A29 1.88176 0.00050 0.00000 0.00464 0.00464 1.88640 A30 1.88365 0.00058 0.00000 0.00378 0.00378 1.88742 A31 1.91160 -0.00066 0.00000 -0.00408 -0.00409 1.90751 A32 1.94723 -0.00094 0.00000 -0.00603 -0.00605 1.94118 A33 1.92718 -0.00053 0.00000 -0.00294 -0.00295 1.92423 A34 1.89065 0.00075 0.00000 0.00394 0.00392 1.89457 A35 1.89421 0.00067 0.00000 0.00471 0.00470 1.89891 A36 1.89182 0.00079 0.00000 0.00491 0.00490 1.89672 A37 1.98001 -0.00398 0.00000 -0.01572 -0.01572 1.96429 D1 0.87914 0.00029 0.00000 0.00467 0.00467 0.88381 D2 3.12941 -0.00024 0.00000 -0.00182 -0.00182 3.12758 D3 -1.08253 -0.00006 0.00000 0.00098 0.00099 -1.08154 D4 -1.21234 0.00028 0.00000 0.00453 0.00454 -1.20780 D5 1.03792 -0.00025 0.00000 -0.00196 -0.00196 1.03596 D6 3.10918 -0.00007 0.00000 0.00085 0.00085 3.11003 D7 2.98307 0.00034 0.00000 0.00552 0.00552 2.98859 D8 -1.04985 -0.00019 0.00000 -0.00097 -0.00098 -1.05083 D9 1.02140 -0.00001 0.00000 0.00184 0.00184 1.02324 D10 0.86104 0.00006 0.00000 -0.03184 -0.03184 0.82919 D11 -1.11191 -0.00049 0.00000 -0.04192 -0.04189 -1.15380 D12 2.99088 -0.00024 0.00000 -0.03488 -0.03490 2.95598 D13 -1.36545 -0.00007 0.00000 -0.03084 -0.03084 -1.39629 D14 2.94478 -0.00062 0.00000 -0.04091 -0.04089 2.90389 D15 0.76439 -0.00037 0.00000 -0.03387 -0.03389 0.73050 D16 2.85884 0.00031 0.00000 -0.02608 -0.02608 2.83276 D17 0.88589 -0.00024 0.00000 -0.03615 -0.03613 0.84976 D18 -1.29450 0.00001 0.00000 -0.02912 -0.02914 -1.32364 D19 -1.17828 -0.00001 0.00000 -0.00423 -0.00422 -1.18250 D20 3.01176 0.00009 0.00000 -0.00261 -0.00261 3.00915 D21 0.90671 0.00008 0.00000 -0.00280 -0.00280 0.90390 D22 1.03902 -0.00002 0.00000 -0.00612 -0.00612 1.03290 D23 -1.05413 0.00007 0.00000 -0.00450 -0.00451 -1.05864 D24 3.12401 0.00006 0.00000 -0.00470 -0.00470 3.11931 D25 3.04956 -0.00028 0.00000 -0.01030 -0.01029 3.03926 D26 0.95641 -0.00018 0.00000 -0.00868 -0.00868 0.94773 D27 -1.14864 -0.00019 0.00000 -0.00888 -0.00887 -1.15752 D28 -1.11872 -0.00012 0.00000 -0.00901 -0.00901 -1.12773 D29 3.11898 -0.00044 0.00000 -0.01260 -0.01261 3.10637 D30 0.99023 0.00039 0.00000 -0.00386 -0.00386 0.98637 D31 -1.00193 0.00004 0.00000 -0.03432 -0.03434 -1.03627 D32 -2.98925 -0.00042 0.00000 -0.04282 -0.04282 -3.03208 D33 1.18083 -0.00062 0.00000 -0.05001 -0.04999 1.13084 D34 1.10941 -0.00024 0.00000 -0.03781 -0.03784 1.07157 D35 -0.87792 -0.00070 0.00000 -0.04630 -0.04632 -0.92424 D36 -2.99102 -0.00089 0.00000 -0.05350 -0.05349 -3.04451 D37 3.11748 0.00068 0.00000 -0.02369 -0.02369 3.09380 D38 1.13016 0.00022 0.00000 -0.03218 -0.03217 1.09799 D39 -0.98294 0.00002 0.00000 -0.03938 -0.03934 -1.02228 D40 0.96000 0.00002 0.00000 0.00033 0.00032 0.96032 D41 -1.13483 0.00028 0.00000 0.00478 0.00475 -1.13008 D42 3.04619 0.00025 0.00000 0.00425 0.00423 3.05042 D43 -3.14025 -0.00060 0.00000 -0.01539 -0.01537 3.12757 D44 1.04811 -0.00035 0.00000 -0.01095 -0.01094 1.03717 D45 -1.05405 -0.00037 0.00000 -0.01148 -0.01146 -1.06551 D46 -1.13549 0.00003 0.00000 -0.00513 -0.00512 -1.14060 D47 3.05287 0.00028 0.00000 -0.00069 -0.00069 3.05219 D48 0.95071 0.00025 0.00000 -0.00122 -0.00121 0.94950 Item Value Threshold Converged? Maximum Force 0.021567 0.000450 NO RMS Force 0.003209 0.000300 NO Maximum Displacement 0.165221 0.001800 NO RMS Displacement 0.057346 0.001200 NO Predicted change in Energy=-1.548403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.747156 -1.106473 -1.686587 2 6 0 1.806220 -1.085489 -0.598592 3 1 0 1.867280 -2.110550 -0.233550 4 1 0 2.709556 -0.555346 -0.303163 5 6 0 0.584901 -0.405058 -0.007423 6 6 0 -0.698741 -0.997437 -0.580014 7 1 0 -0.589502 -2.082919 -0.521525 8 1 0 -0.729384 -0.747300 -1.643876 9 6 0 -2.018811 -0.608102 0.080460 10 1 0 -2.004258 -0.903106 1.131935 11 1 0 -2.800796 -1.210292 -0.386911 12 6 0 -2.389596 0.864577 -0.032498 13 1 0 -2.396374 1.184931 -1.075195 14 1 0 -1.684148 1.502271 0.498102 15 1 0 -3.382811 1.039149 0.381581 16 6 0 0.627401 -0.377002 1.506371 17 1 0 0.527206 -1.393200 1.888428 18 1 0 -0.182363 0.227045 1.912220 19 1 0 1.574218 0.034463 1.848847 20 8 0 0.578920 0.996245 -0.503468 21 8 0 1.598047 1.682493 -0.073002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089799 0.000000 3 H 1.770287 1.089832 0.000000 4 H 1.773081 1.088276 1.770010 0.000000 5 C 2.159262 1.517922 2.145771 2.150396 0.000000 6 C 2.686783 2.506577 2.818425 3.447981 1.525290 7 H 2.787613 2.596207 2.473757 3.642107 2.111573 8 H 2.502814 2.763382 3.254249 3.696034 2.126607 9 C 4.189670 3.914061 4.178237 4.744197 2.613096 10 H 4.696651 4.189001 4.279168 4.939685 2.872270 11 H 4.731152 4.613565 4.756566 5.549770 3.500766 12 C 4.871731 4.661341 5.197384 5.300075 3.234229 13 H 4.774220 4.800391 5.454110 5.449323 3.543474 14 H 4.832417 4.481284 5.118636 4.917361 3.006999 15 H 5.932755 5.692177 6.153248 6.334685 4.240260 16 C 3.461352 2.514446 2.751330 2.764342 1.514650 17 H 3.788301 2.813510 2.610208 3.204329 2.138692 18 H 4.295663 3.461414 3.777528 3.726023 2.161776 19 H 3.718997 2.701496 3.003889 2.503601 2.148875 20 O 2.680665 2.418456 3.374152 2.643325 1.486522 21 O 3.225557 2.825120 3.805974 2.509253 2.321343 6 7 8 9 10 6 C 0.000000 7 H 1.092531 0.000000 8 H 1.093302 1.750176 0.000000 9 C 1.526563 2.140186 2.157622 0.000000 10 H 2.155005 2.475363 3.058547 1.092172 0.000000 11 H 2.121611 2.381054 2.466794 1.092048 1.742334 12 C 2.574075 3.488154 2.819750 1.522834 2.151533 13 H 2.808895 3.774941 2.614531 2.166347 3.063507 14 H 2.895151 3.884774 3.249648 2.177177 2.507998 15 H 3.503796 4.285497 3.786100 2.159770 2.497157 16 C 2.548842 2.916053 3.449934 3.014809 2.709727 17 H 2.784382 2.744198 3.804390 3.219834 2.687151 18 H 2.824399 3.380061 3.727519 2.724951 2.281532 19 H 3.482890 3.844952 4.256390 4.055853 3.768088 20 O 2.369186 3.293445 2.460109 3.108554 3.599289 21 O 3.565714 4.377770 3.713284 4.283929 4.594976 11 12 13 14 15 11 H 0.000000 12 C 2.144709 0.000000 13 H 2.524755 1.090820 0.000000 14 H 3.064009 1.088966 1.755914 0.000000 15 H 2.447306 1.090144 1.765363 1.764516 0.000000 16 C 4.003927 3.607203 4.271690 3.145081 4.399141 17 H 4.035619 4.158756 4.896646 3.899595 4.845115 18 H 3.769368 3.010025 3.839796 2.425137 3.639401 19 H 5.068410 4.465464 5.063516 3.820461 5.266346 20 O 4.037929 3.008527 3.035597 2.526001 4.059614 21 O 5.274142 4.070864 4.148176 3.336382 5.042766 16 17 18 19 20 16 C 0.000000 17 H 1.090259 0.000000 18 H 1.088717 1.768968 0.000000 19 H 1.087683 1.770882 1.768242 0.000000 20 O 2.434668 3.381314 2.647030 2.729291 0.000000 21 O 2.770937 3.801815 3.037975 2.531813 1.301867 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.774809 -1.142500 -1.627482 2 6 0 1.815117 -1.103229 -0.539137 3 1 0 1.862137 -2.122272 -0.155633 4 1 0 2.717134 -0.574601 -0.237039 5 6 0 0.588849 -0.403953 0.018865 6 6 0 -0.689058 -0.996836 -0.565905 7 1 0 -0.588995 -2.081910 -0.486988 8 1 0 -0.699336 -0.764823 -1.634256 9 6 0 -2.017448 -0.586702 0.064622 10 1 0 -2.023378 -0.863671 1.121075 11 1 0 -2.795688 -1.191197 -0.406012 12 6 0 -2.375159 0.886448 -0.079936 13 1 0 -2.361417 1.188858 -1.127909 14 1 0 -1.674274 1.528079 0.451962 15 1 0 -3.374082 1.075264 0.313657 16 6 0 0.605250 -0.350167 1.532471 17 1 0 0.490813 -1.358894 1.930011 18 1 0 -0.206890 0.266588 1.913713 19 1 0 1.549032 0.060301 1.884389 20 8 0 0.601995 0.988616 -0.501063 21 8 0 1.618608 1.674812 -0.064608 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7668829 1.5434424 1.2914088 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 420.3245078439 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 420.3100426743 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.011558 0.006881 0.002572 Ang= 1.57 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.822207764 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000082791 -0.000111004 -0.000062403 2 6 0.000619146 -0.000319692 0.000066974 3 1 0.000083301 0.000096289 -0.000100128 4 1 0.000184891 -0.000211576 -0.000123895 5 6 -0.001024920 0.002806011 -0.001637993 6 6 -0.000548117 -0.001764003 0.000067372 7 1 -0.000081641 0.000041749 -0.000409688 8 1 -0.000172184 -0.000204733 -0.000077512 9 6 -0.000338767 -0.000483409 -0.000146031 10 1 -0.000247997 -0.000437498 -0.000197731 11 1 -0.000254079 0.000277388 0.000238736 12 6 -0.001054579 0.000205861 0.000020946 13 1 0.000114169 0.000250077 0.000156309 14 1 -0.000540099 0.000208720 -0.000164146 15 1 0.000080390 0.000326010 -0.000042604 16 6 0.000412202 -0.000332577 0.001209048 17 1 -0.000066328 0.000130938 0.000158140 18 1 0.000500904 -0.000164056 0.000327524 19 1 -0.000168865 -0.000221777 0.000258516 20 8 0.005940231 0.000260992 0.002725275 21 8 -0.003520448 -0.000353708 -0.002266709 ------------------------------------------------------------------- Cartesian Forces: Max 0.005940231 RMS 0.001135712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004936215 RMS 0.000903462 Search for a local minimum. Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.37D-03 DEPred=-1.55D-03 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 5.0454D-01 5.6400D-01 Trust test= 8.83D-01 RLast= 1.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00241 0.00308 0.00331 0.00365 Eigenvalues --- 0.00405 0.02979 0.03226 0.03807 0.04668 Eigenvalues --- 0.04752 0.05414 0.05535 0.05593 0.05617 Eigenvalues --- 0.05734 0.05777 0.06145 0.06860 0.08729 Eigenvalues --- 0.09129 0.12503 0.12767 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16126 0.16257 0.16755 0.21954 Eigenvalues --- 0.22533 0.24687 0.28421 0.28733 0.29181 Eigenvalues --- 0.29542 0.30788 0.33019 0.33788 0.33824 Eigenvalues --- 0.33861 0.33941 0.34022 0.34085 0.34137 Eigenvalues --- 0.34157 0.34263 0.34344 0.34358 0.34432 Eigenvalues --- 0.36954 0.56214 RFO step: Lambda=-3.55708660D-04 EMin= 2.33839553D-03 Quartic linear search produced a step of -0.09648. Iteration 1 RMS(Cart)= 0.04045646 RMS(Int)= 0.00050123 Iteration 2 RMS(Cart)= 0.00070104 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05942 0.00006 0.00108 -0.00204 -0.00096 2.05846 R2 2.05948 -0.00012 0.00106 -0.00248 -0.00142 2.05807 R3 2.05654 0.00002 0.00101 -0.00201 -0.00100 2.05554 R4 2.86846 0.00111 0.00226 -0.00122 0.00105 2.86950 R5 2.88238 0.00338 0.00270 0.00517 0.00787 2.89025 R6 2.86227 0.00196 0.00230 0.00126 0.00355 2.86583 R7 2.80912 -0.00025 0.00298 -0.00678 -0.00380 2.80532 R8 2.06459 -0.00007 0.00112 -0.00247 -0.00135 2.06324 R9 2.06604 0.00003 0.00106 -0.00207 -0.00101 2.06503 R10 2.88479 0.00197 0.00251 0.00110 0.00361 2.88839 R11 2.06391 -0.00008 0.00110 -0.00244 -0.00134 2.06257 R12 2.06367 -0.00007 0.00123 -0.00269 -0.00147 2.06220 R13 2.87774 0.00130 0.00214 -0.00033 0.00181 2.87955 R14 2.06135 -0.00008 0.00113 -0.00250 -0.00137 2.05998 R15 2.05785 -0.00031 0.00098 -0.00281 -0.00183 2.05602 R16 2.06007 -0.00004 0.00123 -0.00260 -0.00137 2.05870 R17 2.06029 -0.00006 0.00106 -0.00232 -0.00126 2.05903 R18 2.05738 -0.00034 0.00093 -0.00280 -0.00186 2.05551 R19 2.05542 -0.00015 0.00101 -0.00244 -0.00143 2.05399 R20 2.46017 -0.00369 0.00335 -0.01215 -0.00880 2.45137 A1 1.89581 -0.00013 -0.00040 -0.00045 -0.00085 1.89496 A2 1.90221 -0.00020 -0.00046 0.00026 -0.00019 1.90202 A3 1.93247 0.00009 0.00035 -0.00024 0.00011 1.93258 A4 1.89732 -0.00022 -0.00033 -0.00051 -0.00084 1.89648 A5 1.91373 0.00004 0.00041 -0.00084 -0.00043 1.91330 A6 1.92173 0.00041 0.00040 0.00175 0.00215 1.92387 A7 1.93567 -0.00041 -0.00013 -0.00575 -0.00588 1.92980 A8 1.95516 -0.00035 -0.00028 -0.00562 -0.00590 1.94926 A9 1.87113 -0.00029 -0.00040 -0.00258 -0.00295 1.86818 A10 1.98886 0.00036 0.00071 0.00116 0.00181 1.99067 A11 1.81054 0.00040 -0.00007 0.00778 0.00769 1.81823 A12 1.89247 0.00032 0.00011 0.00625 0.00634 1.89881 A13 1.85628 -0.00085 -0.00048 -0.00159 -0.00206 1.85422 A14 1.87551 -0.00084 0.00002 -0.00122 -0.00120 1.87431 A15 2.05586 0.00309 0.00193 0.01045 0.01237 2.06823 A16 1.85689 0.00027 -0.00066 -0.00398 -0.00465 1.85224 A17 1.89304 -0.00091 -0.00047 -0.00311 -0.00359 1.88945 A18 1.91603 -0.00096 -0.00059 -0.00189 -0.00249 1.91354 A19 1.91359 -0.00061 0.00024 0.00030 0.00051 1.91410 A20 1.86859 -0.00031 -0.00059 -0.00104 -0.00161 1.86698 A21 2.00986 0.00183 0.00131 0.00629 0.00759 2.01745 A22 1.84692 0.00010 -0.00053 -0.00346 -0.00399 1.84292 A23 1.91332 -0.00023 0.00023 0.00248 0.00269 1.91601 A24 1.90411 -0.00092 -0.00086 -0.00555 -0.00640 1.89770 A25 1.93524 0.00018 0.00033 0.00045 0.00077 1.93601 A26 1.95243 0.00056 0.00066 0.00162 0.00229 1.95471 A27 1.92679 0.00031 -0.00004 0.00184 0.00179 1.92859 A28 1.87318 -0.00039 -0.00019 -0.00187 -0.00206 1.87112 A29 1.88640 -0.00022 -0.00045 -0.00006 -0.00050 1.88590 A30 1.88742 -0.00049 -0.00036 -0.00220 -0.00256 1.88486 A31 1.90751 0.00008 0.00039 -0.00055 -0.00016 1.90735 A32 1.94118 0.00062 0.00058 0.00260 0.00319 1.94437 A33 1.92423 0.00030 0.00028 0.00098 0.00126 1.92549 A34 1.89457 -0.00033 -0.00038 -0.00089 -0.00126 1.89331 A35 1.89891 -0.00027 -0.00045 -0.00116 -0.00161 1.89730 A36 1.89672 -0.00044 -0.00047 -0.00108 -0.00156 1.89516 A37 1.96429 0.00494 0.00152 0.01467 0.01619 1.98048 D1 0.88381 0.00003 -0.00045 0.00301 0.00255 0.88636 D2 3.12758 -0.00010 0.00018 -0.00470 -0.00452 3.12307 D3 -1.08154 -0.00009 -0.00010 -0.00192 -0.00202 -1.08355 D4 -1.20780 0.00011 -0.00044 0.00425 0.00381 -1.20400 D5 1.03596 -0.00002 0.00019 -0.00345 -0.00326 1.03271 D6 3.11003 -0.00001 -0.00008 -0.00068 -0.00076 3.10927 D7 2.98859 0.00010 -0.00053 0.00433 0.00379 2.99238 D8 -1.05083 -0.00003 0.00009 -0.00338 -0.00327 -1.05410 D9 1.02324 -0.00002 -0.00018 -0.00060 -0.00077 1.02247 D10 0.82919 -0.00039 0.00307 -0.05378 -0.05071 0.77849 D11 -1.15380 0.00008 0.00404 -0.04793 -0.04388 -1.19768 D12 2.95598 -0.00020 0.00337 -0.05211 -0.04874 2.90724 D13 -1.39629 0.00014 0.00298 -0.04214 -0.03916 -1.43545 D14 2.90389 0.00061 0.00395 -0.03629 -0.03233 2.87156 D15 0.73050 0.00033 0.00327 -0.04047 -0.03719 0.69330 D16 2.83276 -0.00069 0.00252 -0.05518 -0.05268 2.78009 D17 0.84976 -0.00021 0.00349 -0.04933 -0.04585 0.80391 D18 -1.32364 -0.00049 0.00281 -0.05351 -0.05071 -1.37435 D19 -1.18250 0.00003 0.00041 -0.01515 -0.01475 -1.19725 D20 3.00915 0.00000 0.00025 -0.01532 -0.01507 2.99407 D21 0.90390 -0.00006 0.00027 -0.01633 -0.01606 0.88784 D22 1.03290 -0.00053 0.00059 -0.02694 -0.02635 1.00655 D23 -1.05864 -0.00056 0.00043 -0.02711 -0.02668 -1.08532 D24 3.11931 -0.00062 0.00045 -0.02811 -0.02766 3.09164 D25 3.03926 0.00039 0.00099 -0.01262 -0.01162 3.02764 D26 0.94773 0.00035 0.00084 -0.01279 -0.01195 0.93578 D27 -1.15752 0.00029 0.00086 -0.01380 -0.01293 -1.17045 D28 -1.12773 0.00005 0.00087 0.00735 0.00822 -1.11952 D29 3.10637 0.00044 0.00122 0.01129 0.01253 3.11890 D30 0.98637 -0.00036 0.00037 0.00267 0.00302 0.98939 D31 -1.03627 -0.00025 0.00331 -0.01680 -0.01348 -1.04975 D32 -3.03208 0.00010 0.00413 -0.01234 -0.00820 -3.04028 D33 1.13084 0.00033 0.00482 -0.00854 -0.00371 1.12713 D34 1.07157 0.00005 0.00365 -0.01409 -0.01045 1.06112 D35 -0.92424 0.00040 0.00447 -0.00963 -0.00517 -0.92940 D36 -3.04451 0.00063 0.00516 -0.00583 -0.00068 -3.04518 D37 3.09380 -0.00066 0.00229 -0.02162 -0.01933 3.07446 D38 1.09799 -0.00031 0.00310 -0.01716 -0.01405 1.08394 D39 -1.02228 -0.00008 0.00380 -0.01336 -0.00956 -1.03184 D40 0.96032 -0.00015 -0.00003 -0.02102 -0.02106 0.93925 D41 -1.13008 -0.00015 -0.00046 -0.02004 -0.02051 -1.15059 D42 3.05042 -0.00012 -0.00041 -0.01960 -0.02002 3.03040 D43 3.12757 0.00023 0.00148 -0.01391 -0.01242 3.11515 D44 1.03717 0.00023 0.00106 -0.01292 -0.01186 1.02531 D45 -1.06551 0.00026 0.00111 -0.01249 -0.01137 -1.07689 D46 -1.14060 -0.00029 0.00049 -0.01978 -0.01929 -1.15989 D47 3.05219 -0.00029 0.00007 -0.01880 -0.01873 3.03345 D48 0.94950 -0.00026 0.00012 -0.01836 -0.01825 0.93126 Item Value Threshold Converged? Maximum Force 0.004936 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.130160 0.001800 NO RMS Displacement 0.040440 0.001200 NO Predicted change in Energy=-1.877166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.760047 -1.144608 -1.670550 2 6 0 1.808903 -1.105760 -0.583050 3 1 0 1.845145 -2.124915 -0.200806 4 1 0 2.720496 -0.590802 -0.288080 5 6 0 0.595123 -0.391174 -0.015709 6 6 0 -0.693195 -0.978110 -0.594477 7 1 0 -0.576373 -2.063144 -0.561009 8 1 0 -0.727932 -0.709094 -1.653044 9 6 0 -2.021591 -0.618772 0.070702 10 1 0 -2.012779 -0.949101 1.110940 11 1 0 -2.794315 -1.213437 -0.419345 12 6 0 -2.416811 0.851164 -0.000209 13 1 0 -2.405685 1.208060 -1.030166 14 1 0 -1.737159 1.483708 0.566979 15 1 0 -3.421119 0.995766 0.396387 16 6 0 0.628260 -0.347421 1.499828 17 1 0 0.488722 -1.354364 1.892011 18 1 0 -0.159848 0.289109 1.895902 19 1 0 1.586407 0.031726 1.845673 20 8 0 0.626677 0.999152 -0.535108 21 8 0 1.651144 1.680919 -0.124727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089289 0.000000 3 H 1.768725 1.089083 0.000000 4 H 1.772113 1.087745 1.768434 0.000000 5 C 2.159446 1.518476 2.145384 2.152033 0.000000 6 C 2.684036 2.505378 2.813060 3.449227 1.529454 7 H 2.744750 2.570334 2.448941 3.620998 2.113112 8 H 2.525870 2.781683 3.276319 3.710629 2.128946 9 C 4.196338 3.916278 4.158585 4.755722 2.628015 10 H 4.691389 4.183228 4.241084 4.948689 2.895130 11 H 4.723608 4.607387 4.733196 5.551400 3.511030 12 C 4.921310 4.693177 5.202072 5.343599 3.258127 13 H 4.826848 4.828708 5.464990 5.483094 3.548453 14 H 4.913760 4.538994 5.142427 4.990531 3.048647 15 H 5.974773 5.720912 6.150514 6.380057 4.268914 16 C 3.459443 2.511449 2.744531 2.762843 1.516531 17 H 3.788417 2.816134 2.610271 3.211952 2.139732 18 H 4.296641 3.459313 3.774082 3.720269 2.164953 19 H 3.711837 2.691110 2.984313 2.495316 2.150868 20 O 2.677586 2.414666 3.369898 2.640654 1.484512 21 O 3.222582 2.828520 3.811534 2.516130 2.328225 6 7 8 9 10 6 C 0.000000 7 H 1.091818 0.000000 8 H 1.092768 1.746128 0.000000 9 C 1.528471 2.138673 2.157084 0.000000 10 H 2.156523 2.469771 3.057457 1.091463 0.000000 11 H 2.121499 2.379356 2.458926 1.091272 1.738518 12 C 2.582683 3.492119 2.831710 1.523791 2.153799 13 H 2.811012 3.777203 2.622653 2.167199 3.064646 14 H 2.915372 3.898710 3.279546 2.178903 2.508071 15 H 3.509925 4.285571 3.789455 2.161362 2.505298 16 C 2.555411 2.939710 3.451183 3.022870 2.736483 17 H 2.778690 2.766605 3.803161 3.187465 2.651757 18 H 2.844695 3.426806 3.730167 2.760741 2.362770 19 H 3.488651 3.854636 4.259812 4.073245 3.802104 20 O 2.378056 3.290237 2.450071 3.161963 3.670408 21 O 3.575895 4.378377 3.702420 4.337713 4.676346 11 12 13 14 15 11 H 0.000000 12 C 2.140271 0.000000 13 H 2.527406 1.090096 0.000000 14 H 3.060230 1.087999 1.753220 0.000000 15 H 2.436982 1.089419 1.763867 1.761508 0.000000 16 C 4.018361 3.599885 4.245611 3.133440 4.406723 17 H 4.017531 4.109376 4.845898 3.842513 4.800715 18 H 3.815550 3.000837 3.801332 2.383487 3.658387 19 H 5.086400 4.483806 5.058756 3.845699 5.301427 20 O 4.075799 3.093676 3.079601 2.652755 4.153594 21 O 5.312834 4.153583 4.183452 3.463805 5.144788 16 17 18 19 20 16 C 0.000000 17 H 1.089592 0.000000 18 H 1.087732 1.766823 0.000000 19 H 1.086926 1.768702 1.765836 0.000000 20 O 2.440129 3.383634 2.651904 2.743194 0.000000 21 O 2.792783 3.825101 3.049552 2.570312 1.297209 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.781007 -1.194390 -1.588507 2 6 0 1.800450 -1.141764 -0.500663 3 1 0 1.807456 -2.156159 -0.104361 4 1 0 2.712796 -0.639295 -0.187070 5 6 0 0.584706 -0.397958 0.023253 6 6 0 -0.697620 -0.969463 -0.583584 7 1 0 -0.601632 -2.055867 -0.532788 8 1 0 -0.698123 -0.714164 -1.646111 9 6 0 -2.037122 -0.577443 0.039534 10 1 0 -2.063144 -0.893821 1.083813 11 1 0 -2.806734 -1.164718 -0.464131 12 6 0 -2.403280 0.898250 -0.061454 13 1 0 -2.357130 1.240971 -1.095244 14 1 0 -1.728131 1.526103 0.516228 15 1 0 -3.415367 1.066160 0.305043 16 6 0 0.576683 -0.334377 1.538429 17 1 0 0.407954 -1.333278 1.939600 18 1 0 -0.210312 0.321456 1.904054 19 1 0 1.531666 0.032168 1.905935 20 8 0 0.656042 0.984450 -0.513064 21 8 0 1.681057 1.653220 -0.083130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7764671 1.5136433 1.2732032 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 419.1075020366 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 419.0930447182 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.001790 0.003606 0.006765 Ang= 0.90 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.822264392 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000044335 -0.000082164 -0.000453732 2 6 0.000473521 -0.000406360 -0.000085611 3 1 0.000136111 -0.000359037 0.000094919 4 1 0.000363602 0.000155287 -0.000010650 5 6 0.000011650 0.000963507 -0.000292829 6 6 -0.000357174 -0.000020175 0.000216775 7 1 -0.000058790 -0.000284652 -0.000023838 8 1 0.000056470 0.000165761 -0.000396717 9 6 0.000220034 0.000164924 -0.000247811 10 1 0.000197427 -0.000027818 0.000589903 11 1 -0.000299783 -0.000361325 -0.000229392 12 6 0.000334652 -0.000402314 -0.000486134 13 1 -0.000003492 0.000167576 -0.000387170 14 1 0.000518240 0.000627573 0.000293485 15 1 -0.000258010 0.000184100 0.000246935 16 6 0.000058108 0.000026152 0.000036834 17 1 -0.000034989 -0.000298123 0.000148968 18 1 -0.000378019 0.000135395 0.000254410 19 1 0.000399784 0.000177672 0.000247368 20 8 -0.001203994 -0.000200562 0.000203188 21 8 -0.000219683 -0.000325417 0.000281100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001203994 RMS 0.000336720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001923919 RMS 0.000439114 Search for a local minimum. Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.66D-05 DEPred=-1.88D-04 R= 3.02D-01 Trust test= 3.02D-01 RLast= 1.64D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00237 0.00297 0.00320 0.00363 0.00374 Eigenvalues --- 0.00453 0.02914 0.03199 0.03888 0.04650 Eigenvalues --- 0.04797 0.05394 0.05511 0.05565 0.05607 Eigenvalues --- 0.05731 0.05770 0.06448 0.06965 0.08813 Eigenvalues --- 0.09254 0.12489 0.12867 0.15804 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16052 0.16213 0.16755 0.21700 Eigenvalues --- 0.22453 0.25596 0.28134 0.28962 0.29421 Eigenvalues --- 0.29540 0.30226 0.33787 0.33799 0.33836 Eigenvalues --- 0.33933 0.34013 0.34035 0.34108 0.34155 Eigenvalues --- 0.34160 0.34339 0.34354 0.34428 0.35145 Eigenvalues --- 0.37014 0.51230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.72745580D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59976 0.40024 Iteration 1 RMS(Cart)= 0.04750077 RMS(Int)= 0.00054370 Iteration 2 RMS(Cart)= 0.00092665 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05846 0.00045 0.00039 -0.00034 0.00004 2.05850 R2 2.05807 0.00037 0.00057 -0.00078 -0.00021 2.05786 R3 2.05554 0.00038 0.00040 -0.00047 -0.00007 2.05547 R4 2.86950 0.00131 -0.00042 0.00232 0.00190 2.87141 R5 2.89025 -0.00022 -0.00315 0.00404 0.00089 2.89114 R6 2.86583 0.00069 -0.00142 0.00288 0.00146 2.86729 R7 2.80532 -0.00069 0.00152 -0.00491 -0.00339 2.80193 R8 2.06324 0.00028 0.00054 -0.00090 -0.00036 2.06287 R9 2.06503 0.00042 0.00040 -0.00041 0.00000 2.06503 R10 2.88839 -0.00063 -0.00144 0.00037 -0.00108 2.88731 R11 2.06257 0.00057 0.00054 -0.00041 0.00012 2.06269 R12 2.06220 0.00051 0.00059 -0.00064 -0.00006 2.06215 R13 2.87955 0.00042 -0.00072 0.00125 0.00053 2.88008 R14 2.05998 0.00042 0.00055 -0.00069 -0.00014 2.05984 R15 2.05602 0.00084 0.00073 -0.00029 0.00044 2.05646 R16 2.05870 0.00035 0.00055 -0.00084 -0.00029 2.05841 R17 2.05903 0.00033 0.00050 -0.00073 -0.00022 2.05881 R18 2.05551 0.00045 0.00075 -0.00093 -0.00018 2.05533 R19 2.05399 0.00049 0.00057 -0.00058 -0.00001 2.05398 R20 2.45137 -0.00025 0.00352 -0.00756 -0.00404 2.44733 A1 1.89496 -0.00011 0.00034 -0.00078 -0.00044 1.89452 A2 1.90202 -0.00011 0.00008 -0.00046 -0.00039 1.90164 A3 1.93258 0.00007 -0.00004 0.00015 0.00010 1.93268 A4 1.89648 -0.00010 0.00034 -0.00072 -0.00038 1.89610 A5 1.91330 0.00015 0.00017 0.00012 0.00029 1.91359 A6 1.92387 0.00009 -0.00086 0.00164 0.00078 1.92466 A7 1.92980 0.00033 0.00235 -0.00199 0.00036 1.93016 A8 1.94926 -0.00027 0.00236 -0.00327 -0.00091 1.94835 A9 1.86818 0.00055 0.00118 0.00131 0.00248 1.87066 A10 1.99067 0.00011 -0.00072 0.00057 -0.00012 1.99054 A11 1.81823 -0.00065 -0.00308 0.00106 -0.00201 1.81621 A12 1.89881 -0.00005 -0.00254 0.00287 0.00034 1.89915 A13 1.85422 0.00058 0.00082 0.00204 0.00287 1.85709 A14 1.87431 0.00063 0.00048 -0.00168 -0.00120 1.87311 A15 2.06823 -0.00192 -0.00495 0.00262 -0.00234 2.06590 A16 1.85224 -0.00026 0.00186 -0.00198 -0.00011 1.85214 A17 1.88945 0.00083 0.00144 0.00227 0.00371 1.89316 A18 1.91354 0.00028 0.00100 -0.00360 -0.00260 1.91093 A19 1.91410 0.00037 -0.00020 -0.00001 -0.00020 1.91390 A20 1.86698 0.00051 0.00064 0.00073 0.00137 1.86834 A21 2.01745 -0.00158 -0.00304 0.00032 -0.00271 2.01474 A22 1.84292 -0.00018 0.00160 -0.00118 0.00042 1.84334 A23 1.91601 0.00052 -0.00108 0.00233 0.00127 1.91728 A24 1.89770 0.00047 0.00256 -0.00243 0.00013 1.89783 A25 1.93601 -0.00002 -0.00031 0.00031 0.00000 1.93601 A26 1.95471 0.00017 -0.00091 0.00182 0.00091 1.95562 A27 1.92859 0.00014 -0.00072 0.00189 0.00117 1.92975 A28 1.87112 -0.00013 0.00082 -0.00205 -0.00123 1.86990 A29 1.88590 -0.00003 0.00020 -0.00012 0.00008 1.88598 A30 1.88486 -0.00015 0.00103 -0.00207 -0.00105 1.88381 A31 1.90735 -0.00002 0.00006 -0.00047 -0.00041 1.90695 A32 1.94437 0.00011 -0.00127 0.00238 0.00110 1.94547 A33 1.92549 0.00013 -0.00050 0.00135 0.00085 1.92634 A34 1.89331 -0.00010 0.00051 -0.00134 -0.00083 1.89248 A35 1.89730 -0.00006 0.00065 -0.00119 -0.00054 1.89675 A36 1.89516 -0.00007 0.00062 -0.00086 -0.00024 1.89492 A37 1.98048 -0.00082 -0.00648 0.00886 0.00238 1.98286 D1 0.88636 -0.00018 -0.00102 -0.00384 -0.00485 0.88151 D2 3.12307 0.00001 0.00181 -0.00725 -0.00544 3.11762 D3 -1.08355 0.00013 0.00081 -0.00480 -0.00400 -1.08755 D4 -1.20400 -0.00019 -0.00152 -0.00304 -0.00456 -1.20856 D5 1.03271 0.00000 0.00130 -0.00645 -0.00515 1.02756 D6 3.10927 0.00012 0.00030 -0.00401 -0.00371 3.10557 D7 2.99238 -0.00021 -0.00152 -0.00324 -0.00476 2.98763 D8 -1.05410 -0.00002 0.00131 -0.00665 -0.00535 -1.05945 D9 1.02247 0.00010 0.00031 -0.00421 -0.00390 1.01857 D10 0.77849 0.00015 0.02030 0.03298 0.05328 0.83176 D11 -1.19768 -0.00011 0.01756 0.03504 0.05261 -1.14508 D12 2.90724 0.00042 0.01951 0.03946 0.05897 2.96621 D13 -1.43545 0.00016 0.01567 0.03863 0.05430 -1.38115 D14 2.87156 -0.00010 0.01294 0.04069 0.05363 2.92519 D15 0.69330 0.00043 0.01489 0.04511 0.05999 0.75329 D16 2.78009 0.00058 0.02108 0.03416 0.05525 2.83533 D17 0.80391 0.00033 0.01835 0.03622 0.05458 0.85849 D18 -1.37435 0.00085 0.02030 0.04064 0.06094 -1.31341 D19 -1.19725 0.00007 0.00590 -0.00629 -0.00039 -1.19764 D20 2.99407 0.00014 0.00603 -0.00582 0.00021 2.99429 D21 0.88784 0.00007 0.00643 -0.00722 -0.00079 0.88705 D22 1.00655 0.00037 0.01055 -0.01131 -0.00076 1.00578 D23 -1.08532 0.00044 0.01068 -0.01084 -0.00016 -1.08547 D24 3.09164 0.00037 0.01107 -0.01224 -0.00116 3.09048 D25 3.02764 -0.00041 0.00465 -0.00776 -0.00312 3.02453 D26 0.93578 -0.00034 0.00478 -0.00729 -0.00251 0.93327 D27 -1.17045 -0.00041 0.00518 -0.00869 -0.00352 -1.17396 D28 -1.11952 -0.00006 -0.00329 -0.02319 -0.02648 -1.14600 D29 3.11890 -0.00037 -0.00501 -0.02201 -0.02703 3.09187 D30 0.98939 -0.00010 -0.00121 -0.02473 -0.02593 0.96346 D31 -1.04975 0.00006 0.00540 0.00777 0.01317 -1.03659 D32 -3.04028 -0.00019 0.00328 0.00877 0.01206 -3.02822 D33 1.12713 -0.00015 0.00148 0.01115 0.01263 1.13976 D34 1.06112 0.00016 0.00418 0.01426 0.01844 1.07956 D35 -0.92940 -0.00008 0.00207 0.01526 0.01733 -0.91207 D36 -3.04518 -0.00005 0.00027 0.01764 0.01791 -3.02727 D37 3.07446 0.00046 0.00774 0.01123 0.01897 3.09343 D38 1.08394 0.00021 0.00562 0.01223 0.01785 1.10179 D39 -1.03184 0.00025 0.00383 0.01461 0.01843 -1.01341 D40 0.93925 0.00011 0.00843 -0.00369 0.00475 0.94400 D41 -1.15059 0.00017 0.00821 -0.00252 0.00570 -1.14489 D42 3.03040 0.00015 0.00801 -0.00240 0.00561 3.03601 D43 3.11515 -0.00018 0.00497 -0.00152 0.00345 3.11860 D44 1.02531 -0.00012 0.00475 -0.00035 0.00440 1.02971 D45 -1.07689 -0.00014 0.00455 -0.00023 0.00431 -1.07257 D46 -1.15989 0.00015 0.00772 -0.00301 0.00470 -1.15519 D47 3.03345 0.00021 0.00750 -0.00184 0.00565 3.03911 D48 0.93126 0.00019 0.00730 -0.00173 0.00557 0.93683 Item Value Threshold Converged? Maximum Force 0.001924 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.154228 0.001800 NO RMS Displacement 0.047473 0.001200 NO Predicted change in Energy=-1.088163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.736198 -1.106664 -1.690570 2 6 0 1.806121 -1.084865 -0.603723 3 1 0 1.866620 -2.109469 -0.239874 4 1 0 2.715420 -0.560466 -0.318612 5 6 0 0.591739 -0.399429 -0.000165 6 6 0 -0.698853 -0.993134 -0.568102 7 1 0 -0.591244 -2.077842 -0.509143 8 1 0 -0.728514 -0.748611 -1.632746 9 6 0 -2.025234 -0.602249 0.081824 10 1 0 -2.017106 -0.889972 1.134715 11 1 0 -2.801433 -1.212109 -0.383360 12 6 0 -2.411368 0.866149 -0.050476 13 1 0 -2.402391 1.178483 -1.094753 14 1 0 -1.725056 1.518911 0.485365 15 1 0 -3.412431 1.035618 0.344053 16 6 0 0.652098 -0.387469 1.515891 17 1 0 0.533520 -1.404427 1.888300 18 1 0 -0.137141 0.228557 1.940819 19 1 0 1.611045 -0.002839 1.853347 20 8 0 0.590375 1.000145 -0.489703 21 8 0 1.591754 1.700584 -0.060944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089312 0.000000 3 H 1.768374 1.088972 0.000000 4 H 1.771857 1.087708 1.768070 0.000000 5 C 2.160426 1.519483 2.146397 2.153453 0.000000 6 C 2.683710 2.506906 2.817018 3.450609 1.529924 7 H 2.784949 2.596594 2.472772 3.643179 2.115556 8 H 2.491255 2.756144 3.244495 3.690938 2.128455 9 C 4.188578 3.922011 4.185897 4.757719 2.626101 10 H 4.702817 4.204428 4.296510 4.961606 2.886981 11 H 4.723347 4.614575 4.755688 5.555582 3.510115 12 C 4.876906 4.679717 5.214534 5.328329 3.259275 13 H 4.764957 4.803689 5.455814 5.460616 3.557070 14 H 4.858871 4.520506 5.156671 4.968704 3.046852 15 H 5.936114 5.712093 6.172595 6.366880 4.267461 16 C 3.460333 2.512149 2.742820 2.766338 1.517303 17 H 3.787269 2.816347 2.608326 3.216118 2.140025 18 H 4.298745 3.460641 3.773175 3.723532 2.166345 19 H 3.713953 2.691845 2.980736 2.499600 2.152155 20 O 2.682096 2.416258 3.370596 2.642081 1.482719 21 O 3.249183 2.845926 3.824144 2.537985 2.326753 6 7 8 9 10 6 C 0.000000 7 H 1.091626 0.000000 8 H 1.092766 1.745904 0.000000 9 C 1.527901 2.140781 2.154682 0.000000 10 H 2.155927 2.479191 3.056026 1.091527 0.000000 11 H 2.122009 2.377026 2.464303 1.091242 1.738820 12 C 2.580228 3.491462 2.818337 1.524072 2.155014 13 H 2.809862 3.771849 2.608638 2.167392 3.065531 14 H 2.910886 3.900155 3.259010 2.179970 2.511905 15 H 3.508756 4.287269 3.780822 2.162334 2.505988 16 C 2.556350 2.916165 3.456939 3.044796 2.742709 17 H 2.778815 2.732455 3.797445 3.233275 2.708919 18 H 2.846530 3.395290 3.751659 2.776868 2.331346 19 H 3.489946 3.838889 4.264101 4.089023 3.803539 20 O 2.375166 3.297059 2.470660 3.120211 3.606970 21 O 3.572143 4.386669 3.721930 4.290224 4.600484 11 12 13 14 15 11 H 0.000000 12 C 2.140588 0.000000 13 H 2.525914 1.090021 0.000000 14 H 3.061330 1.088232 1.752554 0.000000 15 H 2.440230 1.089266 1.763733 1.760902 0.000000 16 C 4.026668 3.661952 4.312490 3.216695 4.463045 17 H 4.039720 4.193654 4.918292 3.951619 4.889688 18 H 3.817823 3.089319 3.904921 2.510942 3.732095 19 H 5.092656 4.534257 5.118054 3.913651 5.347118 20 O 4.050893 3.036666 3.058519 2.565365 4.088871 21 O 5.280892 4.089178 4.158671 3.366406 5.064392 16 17 18 19 20 16 C 0.000000 17 H 1.089473 0.000000 18 H 1.087635 1.766120 0.000000 19 H 1.086920 1.768256 1.765602 0.000000 20 O 2.439608 3.382321 2.651804 2.745474 0.000000 21 O 2.780167 3.815823 3.027045 2.562525 1.295071 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.753667 -1.131995 -1.654554 2 6 0 1.812747 -1.098308 -0.567367 3 1 0 1.864308 -2.119041 -0.191460 4 1 0 2.721812 -0.575310 -0.278954 5 6 0 0.595887 -0.400020 0.016133 6 6 0 -0.691954 -0.993586 -0.558160 7 1 0 -0.590523 -2.078089 -0.485957 8 1 0 -0.709629 -0.760924 -1.625725 9 6 0 -2.022788 -0.588742 0.073870 10 1 0 -2.026748 -0.864626 1.129949 11 1 0 -2.797386 -1.199891 -0.392289 12 6 0 -2.400015 0.879996 -0.078790 13 1 0 -2.378910 1.180500 -1.126358 14 1 0 -1.715788 1.535292 0.456626 15 1 0 -3.404117 1.058929 0.303651 16 6 0 0.641028 -0.371290 1.532493 17 1 0 0.513476 -1.383380 1.915059 18 1 0 -0.149274 0.253444 1.942469 19 1 0 1.598491 0.012290 1.875315 20 8 0 0.606651 0.993941 -0.489054 21 8 0 1.607248 1.694121 -0.058051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7486112 1.5314554 1.2803825 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 419.4507894798 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 419.4363805999 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.005698 -0.006710 -0.008436 Ang= -1.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.822317967 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000073633 -0.000015678 -0.000412611 2 6 -0.000047771 -0.000072411 -0.000186829 3 1 0.000108525 -0.000430857 0.000134273 4 1 0.000370120 0.000289175 0.000155060 5 6 -0.000219627 0.000263852 0.000174773 6 6 0.000152451 0.000528098 -0.000115787 7 1 0.000235397 -0.000378012 0.000195532 8 1 0.000010811 0.000125958 -0.000507302 9 6 0.000193613 0.000170129 0.000138457 10 1 0.000010378 0.000010378 0.000537987 11 1 -0.000282920 -0.000391605 -0.000240343 12 6 0.000295413 -0.000056298 0.000245008 13 1 -0.000020565 0.000095482 -0.000484938 14 1 0.000327731 0.000194704 0.000317356 15 1 -0.000488856 -0.000014117 0.000164808 16 6 -0.000118445 -0.000171725 -0.000201858 17 1 -0.000088604 -0.000421837 0.000110439 18 1 -0.000568037 0.000431929 0.000094249 19 1 0.000315037 0.000205635 0.000189813 20 8 -0.001959545 -0.000940362 -0.001118050 21 8 0.001701260 0.000577561 0.000809964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959545 RMS 0.000472450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001895601 RMS 0.000343825 Search for a local minimum. Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.36D-05 DEPred=-1.09D-04 R= 4.92D-01 Trust test= 4.92D-01 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00237 0.00307 0.00318 0.00362 0.00402 Eigenvalues --- 0.00636 0.03149 0.03226 0.03849 0.04685 Eigenvalues --- 0.04803 0.05393 0.05504 0.05554 0.05607 Eigenvalues --- 0.05730 0.05784 0.06420 0.06970 0.08787 Eigenvalues --- 0.09249 0.12585 0.12864 0.15581 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16015 0.16028 0.16546 0.17298 0.21936 Eigenvalues --- 0.22982 0.26036 0.27910 0.28888 0.29050 Eigenvalues --- 0.29548 0.30137 0.33788 0.33821 0.33850 Eigenvalues --- 0.33928 0.34022 0.34075 0.34135 0.34157 Eigenvalues --- 0.34208 0.34346 0.34380 0.34444 0.35548 Eigenvalues --- 0.39367 0.52973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.28723213D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52960 0.27353 0.19687 Iteration 1 RMS(Cart)= 0.01801257 RMS(Int)= 0.00007490 Iteration 2 RMS(Cart)= 0.00012991 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05850 0.00041 0.00017 0.00092 0.00109 2.05959 R2 2.05786 0.00046 0.00038 0.00080 0.00118 2.05903 R3 2.05547 0.00049 0.00023 0.00094 0.00117 2.05664 R4 2.87141 0.00063 -0.00110 0.00305 0.00195 2.87336 R5 2.89114 -0.00057 -0.00197 0.00128 -0.00069 2.89045 R6 2.86729 0.00017 -0.00139 0.00230 0.00091 2.86820 R7 2.80193 -0.00024 0.00234 -0.00151 0.00084 2.80277 R8 2.06287 0.00041 0.00044 0.00068 0.00111 2.06399 R9 2.06503 0.00052 0.00020 0.00105 0.00125 2.06628 R10 2.88731 0.00026 -0.00020 0.00114 0.00094 2.88825 R11 2.06269 0.00052 0.00021 0.00110 0.00130 2.06399 R12 2.06215 0.00052 0.00031 0.00104 0.00136 2.06351 R13 2.88008 0.00016 -0.00061 0.00154 0.00094 2.88101 R14 2.05984 0.00049 0.00034 0.00092 0.00125 2.06109 R15 2.05646 0.00048 0.00015 0.00112 0.00127 2.05773 R16 2.05841 0.00051 0.00041 0.00089 0.00130 2.05971 R17 2.05881 0.00044 0.00035 0.00078 0.00114 2.05994 R18 2.05533 0.00069 0.00045 0.00106 0.00151 2.05684 R19 2.05398 0.00041 0.00029 0.00081 0.00110 2.05508 R20 2.44733 0.00190 0.00363 -0.00035 0.00329 2.45062 A1 1.89452 -0.00007 0.00037 -0.00042 -0.00005 1.89448 A2 1.90164 -0.00002 0.00022 -0.00063 -0.00041 1.90123 A3 1.93268 0.00014 -0.00007 0.00069 0.00062 1.93330 A4 1.89610 -0.00001 0.00035 -0.00056 -0.00021 1.89588 A5 1.91359 0.00012 -0.00005 0.00072 0.00067 1.91426 A6 1.92466 -0.00016 -0.00079 0.00016 -0.00063 1.92402 A7 1.93016 0.00031 0.00099 0.00077 0.00176 1.93191 A8 1.94835 0.00033 0.00159 0.00013 0.00172 1.95007 A9 1.87066 -0.00029 -0.00059 0.00042 -0.00017 1.87049 A10 1.99054 -0.00061 -0.00030 -0.00169 -0.00198 1.98857 A11 1.81621 0.00013 -0.00057 -0.00043 -0.00100 1.81522 A12 1.89915 0.00012 -0.00141 0.00091 -0.00050 1.89865 A13 1.85709 0.00014 -0.00094 0.00000 -0.00095 1.85614 A14 1.87311 0.00023 0.00080 0.00044 0.00124 1.87435 A15 2.06590 -0.00086 -0.00134 -0.00154 -0.00288 2.06302 A16 1.85214 -0.00007 0.00097 0.00008 0.00105 1.85319 A17 1.89316 0.00017 -0.00104 0.00075 -0.00028 1.89288 A18 1.91093 0.00044 0.00172 0.00040 0.00212 1.91305 A19 1.91390 0.00007 -0.00001 -0.00026 -0.00026 1.91364 A20 1.86834 -0.00013 -0.00033 0.00045 0.00012 1.86846 A21 2.01474 0.00006 -0.00022 -0.00020 -0.00041 2.01432 A22 1.84334 0.00003 0.00059 -0.00010 0.00049 1.84383 A23 1.91728 -0.00022 -0.00112 -0.00035 -0.00147 1.91581 A24 1.89783 0.00019 0.00120 0.00050 0.00170 1.89953 A25 1.93601 0.00000 -0.00015 0.00024 0.00008 1.93609 A26 1.95562 -0.00012 -0.00088 0.00064 -0.00024 1.95538 A27 1.92975 -0.00010 -0.00090 0.00040 -0.00050 1.92925 A28 1.86990 0.00010 0.00098 -0.00047 0.00051 1.87041 A29 1.88598 0.00004 0.00006 -0.00012 -0.00006 1.88592 A30 1.88381 0.00010 0.00100 -0.00075 0.00025 1.88406 A31 1.90695 -0.00002 0.00022 -0.00010 0.00012 1.90707 A32 1.94547 -0.00031 -0.00115 -0.00001 -0.00116 1.94431 A33 1.92634 0.00017 -0.00065 0.00133 0.00068 1.92702 A34 1.89248 0.00011 0.00064 -0.00062 0.00002 1.89250 A35 1.89675 0.00002 0.00057 -0.00020 0.00037 1.89713 A36 1.89492 0.00005 0.00042 -0.00044 -0.00002 1.89490 A37 1.98286 -0.00129 -0.00431 0.00093 -0.00338 1.97948 D1 0.88151 0.00019 0.00178 -0.00204 -0.00026 0.88125 D2 3.11762 -0.00012 0.00345 -0.00358 -0.00013 3.11749 D3 -1.08755 0.00004 0.00228 -0.00214 0.00014 -1.08741 D4 -1.20856 0.00012 0.00140 -0.00241 -0.00102 -1.20958 D5 1.02756 -0.00019 0.00306 -0.00395 -0.00089 1.02667 D6 3.10557 -0.00004 0.00189 -0.00251 -0.00062 3.10495 D7 2.98763 0.00015 0.00149 -0.00227 -0.00078 2.98684 D8 -1.05945 -0.00016 0.00316 -0.00381 -0.00065 -1.06010 D9 1.01857 0.00000 0.00199 -0.00237 -0.00038 1.01818 D10 0.83176 0.00008 -0.01508 -0.00174 -0.01682 0.81494 D11 -1.14508 -0.00001 -0.01611 -0.00204 -0.01814 -1.16322 D12 2.96621 -0.00016 -0.01814 -0.00181 -0.01995 2.94626 D13 -1.38115 -0.00013 -0.01783 -0.00121 -0.01904 -1.40019 D14 2.92519 -0.00022 -0.01886 -0.00150 -0.02036 2.90483 D15 0.75329 -0.00037 -0.02090 -0.00127 -0.02217 0.73113 D16 2.83533 -0.00004 -0.01562 -0.00114 -0.01676 2.81857 D17 0.85849 -0.00013 -0.01665 -0.00144 -0.01808 0.84041 D18 -1.31341 -0.00028 -0.01868 -0.00121 -0.01989 -1.33330 D19 -1.19764 -0.00014 0.00309 -0.00130 0.00178 -1.19586 D20 2.99429 -0.00007 0.00287 -0.00047 0.00240 2.99669 D21 0.88705 -0.00004 0.00353 -0.00080 0.00274 0.88979 D22 1.00578 0.00005 0.00555 -0.00153 0.00402 1.00980 D23 -1.08547 0.00012 0.00533 -0.00069 0.00464 -1.08083 D24 3.09048 0.00016 0.00599 -0.00102 0.00497 3.09545 D25 3.02453 -0.00006 0.00375 -0.00247 0.00129 3.02581 D26 0.93327 0.00001 0.00353 -0.00163 0.00190 0.93517 D27 -1.17396 0.00004 0.00420 -0.00196 0.00224 -1.17173 D28 -1.14600 0.00008 0.01084 -0.00179 0.00905 -1.13695 D29 3.09187 -0.00021 0.01025 -0.00264 0.00760 3.09947 D30 0.96346 0.00037 0.01160 -0.00088 0.01073 0.97418 D31 -1.03659 0.00011 -0.00354 -0.00242 -0.00596 -1.04255 D32 -3.02822 0.00011 -0.00406 -0.00241 -0.00647 -3.03469 D33 1.13976 -0.00008 -0.00521 -0.00326 -0.00847 1.13129 D34 1.07956 -0.00017 -0.00662 -0.00290 -0.00952 1.07004 D35 -0.91207 -0.00017 -0.00713 -0.00290 -0.01003 -0.92211 D36 -3.02727 -0.00036 -0.00829 -0.00374 -0.01203 -3.03931 D37 3.09343 0.00008 -0.00511 -0.00218 -0.00729 3.08614 D38 1.10179 0.00007 -0.00563 -0.00217 -0.00780 1.09399 D39 -1.01341 -0.00011 -0.00679 -0.00301 -0.00980 -1.02321 D40 0.94400 0.00002 0.00191 -0.00057 0.00135 0.94535 D41 -1.14489 -0.00002 0.00136 -0.00055 0.00081 -1.14408 D42 3.03601 0.00000 0.00130 -0.00030 0.00100 3.03702 D43 3.11860 -0.00001 0.00082 -0.00136 -0.00054 3.11806 D44 1.02971 -0.00006 0.00027 -0.00134 -0.00108 1.02863 D45 -1.07257 -0.00003 0.00021 -0.00109 -0.00088 -1.07346 D46 -1.15519 0.00001 0.00158 -0.00139 0.00020 -1.15499 D47 3.03911 -0.00003 0.00103 -0.00137 -0.00034 3.03876 D48 0.93683 -0.00001 0.00097 -0.00112 -0.00015 0.93668 Item Value Threshold Converged? Maximum Force 0.001896 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.056777 0.001800 NO RMS Displacement 0.018031 0.001200 NO Predicted change in Energy=-3.156101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.748314 -1.121944 -1.684906 2 6 0 1.809406 -1.091429 -0.597160 3 1 0 1.865893 -2.113724 -0.224418 4 1 0 2.717772 -0.565731 -0.309119 5 6 0 0.591151 -0.398159 -0.007926 6 6 0 -0.697517 -0.991400 -0.579728 7 1 0 -0.586035 -2.076652 -0.527449 8 1 0 -0.729634 -0.739289 -1.643212 9 6 0 -2.022905 -0.608944 0.078354 10 1 0 -2.012700 -0.911837 1.127681 11 1 0 -2.800971 -1.211722 -0.394560 12 6 0 -2.406427 0.862624 -0.029833 13 1 0 -2.399360 1.191673 -1.069674 14 1 0 -1.717200 1.505578 0.515411 15 1 0 -3.406982 1.027396 0.369839 16 6 0 0.637572 -0.373317 1.508946 17 1 0 0.515036 -1.387537 1.889216 18 1 0 -0.156619 0.246827 1.920491 19 1 0 1.593482 0.014817 1.852820 20 8 0 0.596779 0.997840 -0.508847 21 8 0 1.605063 1.693833 -0.083787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089888 0.000000 3 H 1.769316 1.089594 0.000000 4 H 1.772572 1.088326 1.768942 0.000000 5 C 2.162210 1.520514 2.148254 2.154370 0.000000 6 C 2.687108 2.508978 2.820802 3.452335 1.529561 7 H 2.774952 2.591074 2.470861 3.639463 2.114950 8 H 2.507666 2.768565 3.261718 3.700612 2.129555 9 C 4.194561 3.921188 4.180763 4.756681 2.623959 10 H 4.701066 4.197121 4.279741 4.955961 2.886782 11 H 4.729592 4.616394 4.756277 5.557079 3.509682 12 C 4.892816 4.681178 5.210491 5.326876 3.252004 13 H 4.789001 4.811396 5.461912 5.463693 3.549371 14 H 4.873916 4.518762 5.146382 4.963784 3.037530 15 H 5.951362 5.712723 6.166278 6.364876 4.261453 16 C 3.463363 2.514868 2.746331 2.769407 1.517785 17 H 3.790233 2.818713 2.611438 3.218709 2.140983 18 H 4.301301 3.463344 3.776690 3.727403 2.166555 19 H 3.719100 2.696814 2.986605 2.505004 2.153507 20 O 2.683771 2.417293 3.372443 2.642584 1.483161 21 O 3.242330 2.839540 3.819070 2.528740 2.325984 6 7 8 9 10 6 C 0.000000 7 H 1.092216 0.000000 8 H 1.093430 1.747595 0.000000 9 C 1.528397 2.141439 2.157157 0.000000 10 H 2.156684 2.476212 3.058411 1.092216 0.000000 11 H 2.123052 2.381534 2.464297 1.091960 1.740265 12 C 2.580729 3.492963 2.825022 1.524567 2.154894 13 H 2.811071 3.776785 2.616399 2.168388 3.066370 14 H 2.911011 3.898650 3.267165 2.180751 2.511193 15 H 3.509760 4.289287 3.787049 2.162924 2.505787 16 C 2.554809 2.923264 3.455327 3.029893 2.731174 17 H 2.779010 2.743631 3.800984 3.213498 2.682476 18 H 2.841984 3.402259 3.741757 2.758412 2.327248 19 H 3.489762 3.845806 4.264714 4.076280 3.793292 20 O 2.374300 3.294222 2.462473 3.128786 3.624151 21 O 3.571877 4.383413 3.715198 4.300142 4.620106 11 12 13 14 15 11 H 0.000000 12 C 2.142802 0.000000 13 H 2.528513 1.090684 0.000000 14 H 3.063711 1.088905 1.753958 0.000000 15 H 2.442377 1.089953 1.764791 1.762161 0.000000 16 C 4.018686 3.627853 4.280354 3.172115 4.429219 17 H 4.030192 4.157032 4.888871 3.903887 4.850014 18 H 3.805184 3.040494 3.855347 2.448289 3.684924 19 H 5.085896 4.501381 5.086133 3.869322 5.313115 20 O 4.054618 3.044172 3.054333 2.580970 4.099155 21 O 5.286962 4.097056 4.154460 3.381111 5.076466 16 17 18 19 20 16 C 0.000000 17 H 1.090074 0.000000 18 H 1.088434 1.767270 0.000000 19 H 1.087502 1.769454 1.766710 0.000000 20 O 2.439923 3.383402 2.652039 2.745400 0.000000 21 O 2.783154 3.817819 3.035536 2.563138 1.296811 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.772524 -1.155878 -1.627631 2 6 0 1.814388 -1.111377 -0.539457 3 1 0 1.855191 -2.129054 -0.152309 4 1 0 2.722038 -0.589678 -0.242044 5 6 0 0.591921 -0.399904 0.018526 6 6 0 -0.691468 -0.989667 -0.568544 7 1 0 -0.590494 -2.075041 -0.499958 8 1 0 -0.702310 -0.751503 -1.635666 9 6 0 -2.025015 -0.587133 0.060436 10 1 0 -2.036274 -0.876075 1.113680 11 1 0 -2.799758 -1.189485 -0.418439 12 6 0 -2.393574 0.886089 -0.074042 13 1 0 -2.364987 1.201163 -1.117835 14 1 0 -1.708595 1.530337 0.475013 15 1 0 -3.399640 1.064738 0.305319 16 6 0 0.611379 -0.355224 1.535529 17 1 0 0.473131 -1.363194 1.926868 18 1 0 -0.184570 0.277132 1.924476 19 1 0 1.564354 0.029266 1.891432 20 8 0 0.618804 0.989188 -0.500577 21 8 0 1.625396 1.682134 -0.066623 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7560847 1.5301554 1.2810280 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 419.4458371203 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 419.4313930107 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002715 0.003078 0.002260 Ang= 0.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.822353770 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000025697 0.000016142 -0.000032488 2 6 -0.000049173 -0.000011606 0.000035598 3 1 -0.000003265 -0.000030194 0.000028688 4 1 0.000010617 0.000065191 0.000034978 5 6 -0.000014589 0.000363428 -0.000055444 6 6 0.000004603 -0.000016121 -0.000042129 7 1 0.000007180 -0.000033531 0.000022629 8 1 0.000011827 0.000016215 -0.000018963 9 6 0.000019951 0.000050060 0.000044925 10 1 0.000001574 0.000006397 0.000026499 11 1 -0.000019777 -0.000003745 -0.000022523 12 6 0.000039853 -0.000068329 -0.000036479 13 1 0.000003436 0.000009547 -0.000032413 14 1 0.000027885 0.000011146 0.000039586 15 1 -0.000043692 -0.000015017 0.000027044 16 6 0.000072455 -0.000074901 -0.000023382 17 1 -0.000015216 -0.000045109 -0.000009529 18 1 -0.000041557 0.000050140 -0.000030014 19 1 0.000030372 0.000016943 0.000007866 20 8 -0.000351069 -0.000428667 -0.000138345 21 8 0.000334282 0.000122012 0.000173896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428667 RMS 0.000103652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382196 RMS 0.000060093 Search for a local minimum. Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.58D-05 DEPred=-3.16D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-02 DXNew= 8.4853D-01 1.9939D-01 Trust test= 1.13D+00 RLast= 6.65D-02 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00236 0.00307 0.00319 0.00361 0.00405 Eigenvalues --- 0.00619 0.03151 0.03235 0.03864 0.04682 Eigenvalues --- 0.04797 0.05392 0.05508 0.05560 0.05601 Eigenvalues --- 0.05725 0.05771 0.06490 0.07030 0.08784 Eigenvalues --- 0.09221 0.12585 0.12844 0.15764 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16023 0.16073 0.16466 0.17315 0.22128 Eigenvalues --- 0.23077 0.26321 0.27690 0.28815 0.29059 Eigenvalues --- 0.29552 0.30854 0.33782 0.33806 0.33844 Eigenvalues --- 0.33936 0.34015 0.34071 0.34120 0.34152 Eigenvalues --- 0.34170 0.34351 0.34378 0.34444 0.36017 Eigenvalues --- 0.37117 0.53104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-6.70362487D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98751 -0.03627 0.02455 0.02421 Iteration 1 RMS(Cart)= 0.00124030 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05959 0.00003 0.00001 0.00012 0.00012 2.05971 R2 2.05903 0.00004 0.00003 0.00010 0.00013 2.05917 R3 2.05664 0.00005 0.00001 0.00015 0.00016 2.05680 R4 2.87336 -0.00010 -0.00014 -0.00012 -0.00026 2.87309 R5 2.89045 -0.00003 -0.00023 0.00024 0.00002 2.89047 R6 2.86820 -0.00006 -0.00017 0.00007 -0.00010 2.86810 R7 2.80277 -0.00030 0.00025 -0.00107 -0.00082 2.80195 R8 2.06399 0.00004 0.00004 0.00009 0.00013 2.06411 R9 2.06628 0.00002 0.00001 0.00007 0.00008 2.06636 R10 2.88825 -0.00001 -0.00005 0.00007 0.00003 2.88828 R11 2.06399 0.00002 0.00001 0.00008 0.00009 2.06408 R12 2.06351 0.00003 0.00002 0.00008 0.00010 2.06361 R13 2.88101 -0.00007 -0.00008 -0.00007 -0.00015 2.88086 R14 2.06109 0.00003 0.00002 0.00010 0.00012 2.06121 R15 2.05773 0.00004 0.00001 0.00015 0.00016 2.05789 R16 2.05971 0.00005 0.00003 0.00013 0.00016 2.05988 R17 2.05994 0.00004 0.00003 0.00011 0.00014 2.06008 R18 2.05684 0.00005 0.00004 0.00010 0.00014 2.05698 R19 2.05508 0.00004 0.00002 0.00011 0.00013 2.05521 R20 2.45062 0.00038 0.00037 0.00031 0.00068 2.45130 A1 1.89448 0.00002 0.00004 0.00021 0.00025 1.89472 A2 1.90123 0.00004 0.00003 0.00012 0.00015 1.90138 A3 1.93330 -0.00003 -0.00002 -0.00014 -0.00016 1.93314 A4 1.89588 0.00003 0.00004 0.00015 0.00019 1.89607 A5 1.91426 0.00000 -0.00001 0.00008 0.00007 1.91433 A6 1.92402 -0.00007 -0.00008 -0.00039 -0.00047 1.92355 A7 1.93191 0.00003 0.00010 -0.00008 0.00003 1.93194 A8 1.95007 -0.00003 0.00017 -0.00062 -0.00045 1.94962 A9 1.87049 -0.00003 -0.00005 -0.00020 -0.00025 1.87024 A10 1.98857 -0.00002 -0.00001 0.00007 0.00006 1.98863 A11 1.81522 0.00002 -0.00008 0.00047 0.00039 1.81561 A12 1.89865 0.00003 -0.00016 0.00043 0.00027 1.89892 A13 1.85614 0.00002 -0.00008 0.00012 0.00004 1.85619 A14 1.87435 0.00001 0.00007 -0.00011 -0.00003 1.87432 A15 2.06302 -0.00007 -0.00015 -0.00015 -0.00030 2.06272 A16 1.85319 0.00000 0.00010 0.00008 0.00019 1.85337 A17 1.89288 0.00001 -0.00009 0.00005 -0.00004 1.89284 A18 1.91305 0.00004 0.00016 0.00003 0.00019 1.91324 A19 1.91364 0.00001 0.00000 0.00008 0.00008 1.91372 A20 1.86846 0.00000 -0.00003 0.00004 0.00001 1.86847 A21 2.01432 0.00000 -0.00005 -0.00002 -0.00007 2.01425 A22 1.84383 0.00001 0.00007 0.00006 0.00013 1.84396 A23 1.91581 -0.00001 -0.00011 0.00004 -0.00007 1.91574 A24 1.89953 0.00000 0.00013 -0.00019 -0.00007 1.89946 A25 1.93609 0.00001 -0.00002 0.00016 0.00014 1.93623 A26 1.95538 -0.00002 -0.00010 0.00000 -0.00010 1.95528 A27 1.92925 -0.00003 -0.00009 -0.00012 -0.00021 1.92904 A28 1.87041 0.00001 0.00010 0.00001 0.00011 1.87052 A29 1.88592 0.00001 0.00001 0.00010 0.00011 1.88603 A30 1.88406 0.00002 0.00011 -0.00015 -0.00004 1.88403 A31 1.90707 -0.00002 0.00002 -0.00011 -0.00009 1.90698 A32 1.94431 -0.00007 -0.00012 -0.00032 -0.00043 1.94388 A33 1.92702 0.00001 -0.00008 0.00017 0.00009 1.92712 A34 1.89250 0.00004 0.00007 0.00012 0.00019 1.89269 A35 1.89713 0.00002 0.00006 0.00013 0.00019 1.89732 A36 1.89490 0.00002 0.00005 0.00001 0.00006 1.89497 A37 1.97948 -0.00025 -0.00047 -0.00042 -0.00088 1.97860 D1 0.88125 0.00002 0.00018 -0.00081 -0.00064 0.88061 D2 3.11749 0.00000 0.00038 -0.00127 -0.00089 3.11660 D3 -1.08741 0.00000 0.00024 -0.00122 -0.00098 -1.08839 D4 -1.20958 0.00001 0.00014 -0.00103 -0.00089 -1.21046 D5 1.02667 -0.00002 0.00034 -0.00148 -0.00114 1.02553 D6 3.10495 -0.00002 0.00021 -0.00143 -0.00123 3.10372 D7 2.98684 0.00001 0.00015 -0.00102 -0.00087 2.98598 D8 -1.06010 -0.00001 0.00035 -0.00147 -0.00112 -1.06122 D9 1.01818 -0.00001 0.00021 -0.00142 -0.00121 1.01697 D10 0.81494 0.00000 -0.00116 0.00034 -0.00082 0.81412 D11 -1.16322 -0.00001 -0.00128 0.00024 -0.00104 -1.16426 D12 2.94626 -0.00002 -0.00145 0.00040 -0.00104 2.94522 D13 -1.40019 0.00002 -0.00146 0.00118 -0.00028 -1.40047 D14 2.90483 0.00001 -0.00158 0.00108 -0.00050 2.90433 D15 0.73113 0.00000 -0.00175 0.00125 -0.00050 0.73062 D16 2.81857 -0.00001 -0.00121 0.00032 -0.00089 2.81769 D17 0.84041 -0.00003 -0.00133 0.00022 -0.00111 0.83930 D18 -1.33330 -0.00004 -0.00150 0.00039 -0.00111 -1.33440 D19 -1.19586 -0.00002 0.00035 -0.00153 -0.00117 -1.19703 D20 2.99669 -0.00002 0.00032 -0.00141 -0.00108 2.99561 D21 0.88979 -0.00001 0.00039 -0.00133 -0.00094 0.88885 D22 1.00980 -0.00002 0.00063 -0.00209 -0.00147 1.00834 D23 -1.08083 -0.00002 0.00060 -0.00197 -0.00138 -1.08221 D24 3.09545 -0.00001 0.00066 -0.00190 -0.00123 3.09422 D25 3.02581 0.00001 0.00042 -0.00119 -0.00077 3.02504 D26 0.93517 0.00002 0.00039 -0.00106 -0.00068 0.93450 D27 -1.17173 0.00003 0.00046 -0.00099 -0.00053 -1.17226 D28 -1.13695 0.00002 0.00098 -0.00035 0.00063 -1.13631 D29 3.09947 0.00000 0.00092 -0.00039 0.00053 3.10000 D30 0.97418 -0.00001 0.00106 -0.00096 0.00010 0.97429 D31 -1.04255 0.00000 -0.00024 -0.00064 -0.00089 -1.04343 D32 -3.03469 -0.00001 -0.00031 -0.00077 -0.00108 -3.03577 D33 1.13129 -0.00001 -0.00042 -0.00054 -0.00096 1.13033 D34 1.07004 -0.00001 -0.00053 -0.00055 -0.00107 1.06896 D35 -0.92211 -0.00002 -0.00059 -0.00067 -0.00127 -0.92337 D36 -3.03931 -0.00002 -0.00071 -0.00044 -0.00114 -3.04045 D37 3.08614 0.00001 -0.00037 -0.00041 -0.00077 3.08537 D38 1.09399 0.00000 -0.00043 -0.00053 -0.00097 1.09303 D39 -1.02321 0.00000 -0.00054 -0.00030 -0.00084 -1.02405 D40 0.94535 0.00000 0.00026 -0.00086 -0.00060 0.94475 D41 -1.14408 -0.00001 0.00021 -0.00098 -0.00077 -1.14485 D42 3.03702 0.00000 0.00020 -0.00071 -0.00051 3.03651 D43 3.11806 0.00000 0.00014 -0.00073 -0.00059 3.11747 D44 1.02863 -0.00001 0.00009 -0.00085 -0.00076 1.02787 D45 -1.07346 0.00000 0.00008 -0.00058 -0.00050 -1.07396 D46 -1.15499 0.00000 0.00024 -0.00075 -0.00051 -1.15551 D47 3.03876 -0.00001 0.00018 -0.00087 -0.00069 3.03808 D48 0.93668 0.00001 0.00017 -0.00060 -0.00043 0.93625 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.004651 0.001800 NO RMS Displacement 0.001240 0.001200 NO Predicted change in Energy=-7.213606D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.748187 -1.123111 -1.684427 2 6 0 1.809283 -1.091349 -0.596651 3 1 0 1.866224 -2.113174 -0.222487 4 1 0 2.717228 -0.564523 -0.309030 5 6 0 0.590859 -0.397790 -0.008468 6 6 0 -0.697570 -0.991464 -0.580383 7 1 0 -0.585769 -2.076751 -0.528108 8 1 0 -0.729759 -0.739146 -1.643859 9 6 0 -2.022905 -0.609413 0.078075 10 1 0 -2.012819 -0.913261 1.127178 11 1 0 -2.801141 -1.211514 -0.395545 12 6 0 -2.406049 0.862272 -0.028706 13 1 0 -2.398337 1.192626 -1.068195 14 1 0 -1.717010 1.504433 0.517872 15 1 0 -3.406872 1.026602 0.370713 16 6 0 0.637061 -0.372538 1.508352 17 1 0 0.513190 -1.386587 1.888853 18 1 0 -0.156690 0.248782 1.919170 19 1 0 1.593333 0.014754 1.852381 20 8 0 0.597204 0.997521 -0.510012 21 8 0 1.606471 1.692533 -0.084581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089953 0.000000 3 H 1.769584 1.089664 0.000000 4 H 1.772788 1.088410 1.769186 0.000000 5 C 2.162022 1.520375 2.148232 2.153969 0.000000 6 C 2.686628 2.508895 2.821234 3.452066 1.529571 7 H 2.773779 2.590751 2.471234 3.639316 2.115039 8 H 2.507846 2.769012 3.263032 3.700538 2.129568 9 C 4.194214 3.920865 4.180545 4.756125 2.623745 10 H 4.700460 4.196637 4.278827 4.955568 2.886960 11 H 4.729209 4.616372 4.756809 5.556841 3.509650 12 C 4.892937 4.680622 5.209908 5.325627 3.251096 13 H 4.789158 4.810713 5.461686 5.461951 3.547920 14 H 4.874597 4.518295 5.145365 4.962541 3.036733 15 H 5.951428 5.712249 6.165681 6.363830 4.260813 16 C 3.462918 2.514325 2.745261 2.768905 1.517733 17 H 3.789850 2.818644 2.610820 3.219358 2.140929 18 H 4.300762 3.462709 3.775938 3.726358 2.166257 19 H 3.718565 2.695896 2.984563 2.504076 2.153579 20 O 2.683485 2.416613 3.371870 2.640999 1.482727 21 O 3.241519 2.837842 3.817053 2.525562 2.325234 6 7 8 9 10 6 C 0.000000 7 H 1.092283 0.000000 8 H 1.093472 1.747804 0.000000 9 C 1.528412 2.141471 2.157339 0.000000 10 H 2.156794 2.475915 3.058628 1.092265 0.000000 11 H 2.123110 2.382033 2.464151 1.092013 1.740429 12 C 2.580617 3.492947 2.825457 1.524486 2.154812 13 H 2.810839 3.777026 2.616732 2.168463 3.066439 14 H 2.911172 3.898546 3.268240 2.180674 2.510777 15 H 3.509628 4.289208 3.787255 2.162764 2.505732 16 C 2.554824 2.923496 3.455290 3.029393 2.731215 17 H 2.778343 2.743308 3.800547 3.211650 2.680468 18 H 2.842275 3.403143 3.741602 2.758421 2.328692 19 H 3.489850 3.845726 4.264834 4.076141 3.793608 20 O 2.374332 3.294071 2.462205 3.129386 3.625424 21 O 3.571872 4.382937 3.715156 4.300905 4.621448 11 12 13 14 15 11 H 0.000000 12 C 2.142722 0.000000 13 H 2.528755 1.090748 0.000000 14 H 3.063665 1.088987 1.754148 0.000000 15 H 2.441972 1.090039 1.764982 1.762274 0.000000 16 C 4.018698 3.625992 4.278080 3.169499 4.427777 17 H 4.029133 4.154077 4.886048 3.900177 4.847176 18 H 3.805718 3.038126 3.852294 2.444360 3.683260 19 H 5.086089 4.500204 5.084346 3.867613 5.312366 20 O 4.054835 3.044582 3.053342 2.582458 4.099896 21 O 5.287460 4.097899 4.154021 3.382878 5.077831 16 17 18 19 20 16 C 0.000000 17 H 1.090147 0.000000 18 H 1.088508 1.767509 0.000000 19 H 1.087570 1.769688 1.766865 0.000000 20 O 2.439763 3.383132 2.651394 2.745724 0.000000 21 O 2.782393 3.817157 3.034498 2.562604 1.297171 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.772276 -1.158030 -1.626028 2 6 0 1.813829 -1.112006 -0.537840 3 1 0 1.854536 -2.129109 -0.148981 4 1 0 2.721191 -0.589463 -0.240723 5 6 0 0.591322 -0.399618 0.018508 6 6 0 -0.691879 -0.989464 -0.568912 7 1 0 -0.591041 -2.074897 -0.499999 8 1 0 -0.702360 -0.751375 -1.636097 9 6 0 -2.025421 -0.586630 0.059922 10 1 0 -2.037252 -0.876240 1.113026 11 1 0 -2.800405 -1.188132 -0.419754 12 6 0 -2.392998 0.886837 -0.073659 13 1 0 -2.363303 1.202922 -1.117181 14 1 0 -1.708153 1.530187 0.476780 15 1 0 -3.399378 1.065547 0.305085 16 6 0 0.610105 -0.354127 1.535443 17 1 0 0.469994 -1.361750 1.927214 18 1 0 -0.185249 0.279813 1.923234 19 1 0 1.563472 0.029236 1.891716 20 8 0 0.619646 0.988621 -0.501560 21 8 0 1.627345 1.680297 -0.067073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7578097 1.5300153 1.2812224 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 419.4736955038 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 419.4592487135 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000207 0.000119 0.000257 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.822354492 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005126 -0.000003416 0.000005678 2 6 0.000030141 -0.000065756 -0.000021077 3 1 0.000002450 0.000012900 -0.000005972 4 1 -0.000016664 0.000000231 0.000001607 5 6 0.000001074 0.000196155 -0.000059385 6 6 -0.000003535 -0.000025367 0.000001342 7 1 0.000005789 0.000013344 0.000003924 8 1 0.000000278 0.000002048 0.000011559 9 6 0.000001306 0.000001419 0.000001803 10 1 0.000007559 0.000006200 -0.000009260 11 1 0.000004650 0.000003168 0.000003871 12 6 0.000003405 -0.000003049 -0.000011455 13 1 0.000000181 -0.000003061 0.000013064 14 1 -0.000009922 -0.000001090 -0.000000957 15 1 0.000007477 0.000000255 -0.000000367 16 6 -0.000001637 -0.000040008 0.000041104 17 1 -0.000008027 0.000012149 -0.000011697 18 1 0.000001220 0.000003481 0.000003320 19 1 -0.000018538 -0.000007641 -0.000005338 20 8 -0.000085011 -0.000182060 0.000010046 21 8 0.000072678 0.000080097 0.000028189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196155 RMS 0.000041221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109090 RMS 0.000019250 Search for a local minimum. Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.22D-07 DEPred=-7.21D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.56D-03 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 1 0 Eigenvalues --- 0.00239 0.00305 0.00312 0.00356 0.00394 Eigenvalues --- 0.00633 0.03145 0.03225 0.03604 0.04680 Eigenvalues --- 0.04814 0.05379 0.05506 0.05563 0.05601 Eigenvalues --- 0.05721 0.05767 0.06763 0.07296 0.08791 Eigenvalues --- 0.09214 0.12582 0.12888 0.15470 0.15889 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16011 Eigenvalues --- 0.16028 0.16268 0.16389 0.17290 0.21964 Eigenvalues --- 0.23693 0.25859 0.27848 0.28651 0.29061 Eigenvalues --- 0.29566 0.32014 0.33770 0.33836 0.33846 Eigenvalues --- 0.33955 0.33996 0.34069 0.34141 0.34147 Eigenvalues --- 0.34223 0.34362 0.34406 0.34540 0.36107 Eigenvalues --- 0.38164 0.49038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.52490282D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10590 -0.06275 -0.02119 -0.01282 -0.00914 Iteration 1 RMS(Cart)= 0.00062508 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05971 -0.00001 0.00005 -0.00004 0.00001 2.05973 R2 2.05917 -0.00001 0.00005 -0.00006 -0.00002 2.05915 R3 2.05680 -0.00001 0.00006 -0.00006 0.00000 2.05679 R4 2.87309 0.00005 0.00011 0.00007 0.00018 2.87327 R5 2.89047 -0.00002 0.00006 -0.00012 -0.00005 2.89042 R6 2.86810 0.00003 0.00009 0.00001 0.00011 2.86821 R7 2.80195 -0.00011 -0.00016 -0.00048 -0.00064 2.80131 R8 2.06411 -0.00001 0.00004 -0.00006 -0.00002 2.06410 R9 2.06636 -0.00001 0.00005 -0.00006 -0.00001 2.06635 R10 2.88828 -0.00001 0.00005 -0.00009 -0.00004 2.88824 R11 2.06408 -0.00001 0.00006 -0.00006 -0.00001 2.06408 R12 2.06361 -0.00001 0.00005 -0.00005 0.00000 2.06361 R13 2.88086 -0.00001 0.00005 -0.00009 -0.00004 2.88082 R14 2.06121 -0.00001 0.00005 -0.00007 -0.00001 2.06120 R15 2.05789 -0.00001 0.00006 -0.00004 0.00002 2.05791 R16 2.05988 -0.00001 0.00005 -0.00004 0.00001 2.05989 R17 2.06008 -0.00001 0.00005 -0.00006 -0.00002 2.06006 R18 2.05698 0.00000 0.00006 -0.00001 0.00004 2.05703 R19 2.05521 -0.00002 0.00005 -0.00008 -0.00004 2.05517 R20 2.45130 0.00011 0.00004 0.00021 0.00026 2.45156 A1 1.89472 -0.00001 0.00001 0.00003 0.00004 1.89476 A2 1.90138 0.00000 -0.00001 0.00004 0.00003 1.90141 A3 1.93314 0.00001 0.00001 0.00005 0.00006 1.93320 A4 1.89607 0.00000 -0.00001 0.00004 0.00003 1.89610 A5 1.91433 0.00001 0.00004 0.00003 0.00007 1.91439 A6 1.92355 -0.00002 -0.00004 -0.00019 -0.00023 1.92332 A7 1.93194 0.00000 0.00003 -0.00017 -0.00014 1.93180 A8 1.94962 0.00000 -0.00005 -0.00005 -0.00010 1.94953 A9 1.87024 0.00001 -0.00001 0.00029 0.00029 1.87053 A10 1.98863 -0.00002 -0.00007 -0.00034 -0.00041 1.98822 A11 1.81561 -0.00001 0.00002 0.00003 0.00005 1.81566 A12 1.89892 0.00002 0.00007 0.00031 0.00038 1.89930 A13 1.85619 0.00000 0.00001 -0.00008 -0.00007 1.85612 A14 1.87432 0.00001 0.00001 0.00005 0.00006 1.87438 A15 2.06272 -0.00002 -0.00009 -0.00013 -0.00022 2.06250 A16 1.85337 0.00000 0.00002 0.00010 0.00012 1.85349 A17 1.89284 0.00001 0.00003 0.00002 0.00005 1.89289 A18 1.91324 0.00000 0.00003 0.00006 0.00010 1.91333 A19 1.91372 -0.00001 0.00000 -0.00006 -0.00006 1.91366 A20 1.86847 0.00000 0.00002 0.00002 0.00005 1.86852 A21 2.01425 0.00001 -0.00002 0.00002 0.00001 2.01426 A22 1.84396 0.00000 0.00001 0.00005 0.00006 1.84401 A23 1.91574 0.00000 -0.00002 -0.00003 -0.00004 1.91570 A24 1.89946 0.00000 0.00001 -0.00001 0.00000 1.89947 A25 1.93623 0.00000 0.00003 0.00003 0.00005 1.93628 A26 1.95528 0.00001 0.00002 0.00001 0.00003 1.95531 A27 1.92904 0.00000 0.00000 -0.00004 -0.00004 1.92899 A28 1.87052 0.00000 -0.00001 0.00003 0.00001 1.87053 A29 1.88603 0.00000 0.00001 0.00002 0.00003 1.88606 A30 1.88403 -0.00001 -0.00004 -0.00005 -0.00009 1.88394 A31 1.90698 -0.00001 -0.00001 -0.00010 -0.00011 1.90687 A32 1.94388 0.00000 -0.00004 -0.00003 -0.00007 1.94381 A33 1.92712 0.00000 0.00007 0.00002 0.00009 1.92720 A34 1.89269 0.00000 -0.00001 0.00002 0.00001 1.89270 A35 1.89732 0.00001 0.00001 0.00008 0.00009 1.89741 A36 1.89497 0.00000 -0.00001 0.00001 -0.00001 1.89496 A37 1.97860 0.00006 -0.00004 0.00017 0.00013 1.97873 D1 0.88061 0.00001 -0.00016 0.00011 -0.00005 0.88056 D2 3.11660 -0.00002 -0.00026 -0.00053 -0.00079 3.11581 D3 -1.08839 0.00001 -0.00020 0.00000 -0.00020 -1.08860 D4 -1.21046 0.00001 -0.00020 0.00002 -0.00018 -1.21065 D5 1.02553 -0.00002 -0.00030 -0.00062 -0.00092 1.02461 D6 3.10372 0.00001 -0.00025 -0.00009 -0.00033 3.10339 D7 2.98598 0.00001 -0.00020 0.00007 -0.00012 2.98585 D8 -1.06122 -0.00002 -0.00029 -0.00057 -0.00086 -1.06208 D9 1.01697 0.00001 -0.00024 -0.00004 -0.00027 1.01670 D10 0.81412 -0.00001 -0.00011 -0.00043 -0.00054 0.81358 D11 -1.16426 -0.00001 -0.00014 -0.00053 -0.00067 -1.16493 D12 2.94522 -0.00001 -0.00012 -0.00056 -0.00068 2.94453 D13 -1.40047 0.00001 -0.00002 0.00006 0.00004 -1.40043 D14 2.90433 0.00000 -0.00005 -0.00004 -0.00009 2.90424 D15 0.73062 0.00001 -0.00003 -0.00007 -0.00010 0.73052 D16 2.81769 0.00000 -0.00009 -0.00015 -0.00024 2.81745 D17 0.83930 0.00000 -0.00012 -0.00025 -0.00037 0.83893 D18 -1.33440 0.00000 -0.00010 -0.00028 -0.00038 -1.33479 D19 -1.19703 0.00001 -0.00019 -0.00058 -0.00077 -1.19780 D20 2.99561 0.00001 -0.00014 -0.00052 -0.00067 2.99494 D21 0.88885 0.00001 -0.00015 -0.00052 -0.00067 0.88818 D22 1.00834 -0.00001 -0.00024 -0.00114 -0.00138 1.00696 D23 -1.08221 0.00000 -0.00019 -0.00108 -0.00128 -1.08349 D24 3.09422 0.00000 -0.00019 -0.00109 -0.00128 3.09294 D25 3.02504 -0.00002 -0.00020 -0.00111 -0.00131 3.02373 D26 0.93450 -0.00001 -0.00015 -0.00105 -0.00120 0.93329 D27 -1.17226 -0.00001 -0.00016 -0.00105 -0.00121 -1.17347 D28 -1.13631 -0.00001 -0.00005 -0.00145 -0.00150 -1.13781 D29 3.10000 -0.00001 -0.00010 -0.00140 -0.00149 3.09850 D30 0.97429 0.00001 -0.00007 -0.00117 -0.00123 0.97305 D31 -1.04343 0.00000 -0.00019 0.00064 0.00045 -1.04298 D32 -3.03577 0.00000 -0.00020 0.00060 0.00039 -3.03538 D33 1.13033 0.00000 -0.00022 0.00057 0.00035 1.13068 D34 1.06896 0.00000 -0.00022 0.00046 0.00024 1.06921 D35 -0.92337 0.00000 -0.00023 0.00042 0.00018 -0.92319 D36 -3.04045 0.00000 -0.00025 0.00039 0.00014 -3.04031 D37 3.08537 0.00000 -0.00016 0.00062 0.00046 3.08583 D38 1.09303 0.00000 -0.00018 0.00058 0.00040 1.09343 D39 -1.02405 0.00000 -0.00019 0.00055 0.00036 -1.02369 D40 0.94475 0.00000 -0.00009 -0.00021 -0.00030 0.94445 D41 -1.14485 0.00000 -0.00011 -0.00027 -0.00038 -1.14523 D42 3.03651 0.00000 -0.00007 -0.00018 -0.00026 3.03625 D43 3.11747 0.00000 -0.00012 -0.00029 -0.00041 3.11706 D44 1.02787 0.00000 -0.00014 -0.00035 -0.00049 1.02738 D45 -1.07396 0.00000 -0.00010 -0.00027 -0.00037 -1.07433 D46 -1.15551 0.00000 -0.00012 -0.00025 -0.00037 -1.15587 D47 3.03808 0.00000 -0.00013 -0.00031 -0.00044 3.03763 D48 0.93625 0.00000 -0.00010 -0.00023 -0.00032 0.93593 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003175 0.001800 NO RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-1.411961D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.748339 -1.123875 -1.684453 2 6 0 1.809371 -1.091561 -0.596683 3 1 0 1.866280 -2.113174 -0.221959 4 1 0 2.717256 -0.564536 -0.309242 5 6 0 0.590976 -0.397479 -0.008812 6 6 0 -0.697401 -0.991300 -0.580618 7 1 0 -0.585390 -2.076557 -0.528332 8 1 0 -0.729829 -0.738897 -1.644061 9 6 0 -2.022530 -0.609382 0.078283 10 1 0 -2.011867 -0.912952 1.127458 11 1 0 -2.800868 -1.211736 -0.394851 12 6 0 -2.406002 0.862186 -0.028625 13 1 0 -2.398490 1.192473 -1.068128 14 1 0 -1.717097 1.504585 0.517863 15 1 0 -3.406809 1.026308 0.370937 16 6 0 0.636756 -0.372541 1.508082 17 1 0 0.511510 -1.386534 1.888257 18 1 0 -0.156454 0.249635 1.918711 19 1 0 1.593321 0.013586 1.852545 20 8 0 0.597343 0.997429 -0.510475 21 8 0 1.605705 1.693224 -0.083759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089960 0.000000 3 H 1.769608 1.089656 0.000000 4 H 1.772813 1.088408 1.769197 0.000000 5 C 2.162155 1.520470 2.148358 2.153888 0.000000 6 C 2.686572 2.508827 2.821293 3.451905 1.529543 7 H 2.773177 2.590323 2.471010 3.638912 2.114957 8 H 2.508218 2.769280 3.263556 3.700613 2.129585 9 C 4.194210 3.920656 4.180237 4.755813 2.623529 10 H 4.700052 4.196001 4.278024 4.954806 2.886454 11 H 4.729279 4.616220 4.756549 5.556608 3.509508 12 C 4.893338 4.680725 5.209850 5.325603 3.251003 13 H 4.789730 4.810942 5.461828 5.462036 3.547816 14 H 4.875269 4.518646 5.145494 4.962746 3.036846 15 H 5.951762 5.712285 6.165496 6.363773 4.260712 16 C 3.463005 2.514369 2.744918 2.769117 1.517790 17 H 3.789854 2.818932 2.610827 3.220248 2.140892 18 H 4.300879 3.462727 3.775816 3.726239 2.166276 19 H 3.718630 2.695690 2.983485 2.504152 2.153676 20 O 2.683831 2.416676 3.371839 2.640882 1.482388 21 O 3.243241 2.838943 3.817809 2.526632 2.325151 6 7 8 9 10 6 C 0.000000 7 H 1.092274 0.000000 8 H 1.093466 1.747870 0.000000 9 C 1.528392 2.141485 2.157387 0.000000 10 H 2.156731 2.475975 3.058633 1.092262 0.000000 11 H 2.123129 2.382032 2.464408 1.092015 1.740465 12 C 2.580586 3.492928 2.825359 1.524464 2.154758 13 H 2.810736 3.776939 2.616547 2.168475 3.066413 14 H 2.911338 3.898701 3.268306 2.180683 2.510574 15 H 3.509573 4.289157 3.787135 2.162720 2.505777 16 C 2.554507 2.923063 3.455109 3.028568 2.729858 17 H 2.777233 2.742121 3.799688 3.209569 2.677784 18 H 2.842392 3.403406 3.741563 2.758138 2.328143 19 H 3.489626 3.845004 4.264917 4.075595 3.792309 20 O 2.374095 3.293717 2.461957 3.129252 3.624963 21 O 3.571811 4.382897 3.715437 4.300272 4.620176 11 12 13 14 15 11 H 0.000000 12 C 2.142707 0.000000 13 H 2.528919 1.090740 0.000000 14 H 3.063659 1.088998 1.754160 0.000000 15 H 2.441811 1.090047 1.765001 1.762233 0.000000 16 C 4.017793 3.625520 4.277715 3.169348 4.427223 17 H 4.026784 4.152476 4.884628 3.899134 4.845338 18 H 3.805404 3.037729 3.851866 2.443948 3.682884 19 H 5.085381 4.500390 5.084748 3.868246 5.312445 20 O 4.054827 3.044758 3.053528 2.582890 4.100117 21 O 5.287103 4.097250 4.153710 3.382092 5.077088 16 17 18 19 20 16 C 0.000000 17 H 1.090138 0.000000 18 H 1.088532 1.767527 0.000000 19 H 1.087550 1.769725 1.766864 0.000000 20 O 2.439866 3.382982 2.651103 2.746595 0.000000 21 O 2.782122 3.817200 3.032991 2.563320 1.297308 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.772615 -1.159260 -1.625580 2 6 0 1.814054 -1.112334 -0.537419 3 1 0 1.854779 -2.129090 -0.147679 4 1 0 2.721307 -0.589431 -0.240609 5 6 0 0.591506 -0.399343 0.018325 6 6 0 -0.691574 -0.989619 -0.568855 7 1 0 -0.590447 -2.074993 -0.499578 8 1 0 -0.702261 -0.751782 -1.636089 9 6 0 -2.024980 -0.586813 0.060236 10 1 0 -2.036261 -0.875815 1.113510 11 1 0 -2.800009 -1.188771 -0.418798 12 6 0 -2.392987 0.886467 -0.073962 13 1 0 -2.363468 1.202157 -1.117601 14 1 0 -1.708348 1.530282 0.476208 15 1 0 -3.399388 1.065016 0.304823 16 6 0 0.609788 -0.353677 1.535317 17 1 0 0.468367 -1.361122 1.927051 18 1 0 -0.185080 0.281175 1.922678 19 1 0 1.563384 0.028710 1.891970 20 8 0 0.619770 0.988328 -0.502296 21 8 0 1.626475 1.681026 -0.066724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7573839 1.5303346 1.2813379 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 419.4816405220 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 419.4671917574 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000122 0.000038 -0.000074 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.822354632 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003192 0.000000124 0.000011536 2 6 0.000018937 0.000004728 -0.000011356 3 1 -0.000002020 0.000014284 -0.000002697 4 1 0.000001492 -0.000005593 -0.000003900 5 6 0.000003393 0.000047201 -0.000007086 6 6 -0.000016060 -0.000016932 -0.000000668 7 1 -0.000003160 0.000009793 -0.000004278 8 1 -0.000005252 -0.000004307 0.000007561 9 6 -0.000011036 -0.000011146 -0.000010743 10 1 -0.000003848 -0.000000658 -0.000014160 11 1 0.000004906 0.000004097 0.000005247 12 6 -0.000003792 0.000013010 0.000003978 13 1 -0.000001791 -0.000003326 0.000008670 14 1 -0.000007349 -0.000005480 -0.000007493 15 1 0.000009019 0.000001747 -0.000006092 16 6 0.000006547 -0.000001292 0.000021281 17 1 -0.000000951 0.000011264 -0.000006083 18 1 0.000017047 -0.000006098 0.000001080 19 1 -0.000011039 -0.000004945 0.000003142 20 8 -0.000001946 -0.000048924 0.000016233 21 8 0.000003710 0.000002454 -0.000004174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048924 RMS 0.000011966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047934 RMS 0.000009435 Search for a local minimum. Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.39D-07 DEPred=-1.41D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 4.99D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 0 1 0 Eigenvalues --- 0.00239 0.00296 0.00322 0.00373 0.00378 Eigenvalues --- 0.00623 0.03117 0.03239 0.03794 0.04690 Eigenvalues --- 0.04815 0.05388 0.05510 0.05564 0.05608 Eigenvalues --- 0.05713 0.05761 0.06706 0.07578 0.08796 Eigenvalues --- 0.09258 0.12572 0.12857 0.14743 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16027 Eigenvalues --- 0.16111 0.16269 0.16450 0.17420 0.21592 Eigenvalues --- 0.22887 0.24511 0.27775 0.28985 0.29091 Eigenvalues --- 0.29568 0.32434 0.33783 0.33821 0.33850 Eigenvalues --- 0.33958 0.34019 0.34062 0.34141 0.34156 Eigenvalues --- 0.34256 0.34351 0.34399 0.34758 0.36105 Eigenvalues --- 0.39551 0.48204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.07723713D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97646 0.12396 -0.11237 0.01538 -0.00343 Iteration 1 RMS(Cart)= 0.00045741 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05973 -0.00001 0.00000 -0.00002 -0.00002 2.05970 R2 2.05915 -0.00001 0.00000 -0.00004 -0.00004 2.05911 R3 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R4 2.87327 0.00001 -0.00005 0.00015 0.00010 2.87337 R5 2.89042 0.00004 0.00001 0.00009 0.00011 2.89052 R6 2.86821 0.00002 -0.00002 0.00011 0.00009 2.86830 R7 2.80131 -0.00005 -0.00009 -0.00026 -0.00035 2.80095 R8 2.06410 -0.00001 0.00000 -0.00003 -0.00003 2.06407 R9 2.06635 -0.00001 -0.00001 -0.00001 -0.00002 2.06633 R10 2.88824 0.00000 -0.00001 0.00001 0.00000 2.88824 R11 2.06408 -0.00001 -0.00001 -0.00003 -0.00003 2.06405 R12 2.06361 -0.00001 -0.00001 -0.00001 -0.00002 2.06359 R13 2.88082 0.00001 -0.00002 0.00003 0.00001 2.88083 R14 2.06120 -0.00001 0.00000 -0.00002 -0.00002 2.06118 R15 2.05791 -0.00001 0.00000 -0.00002 -0.00002 2.05789 R16 2.05989 -0.00001 0.00000 -0.00002 -0.00002 2.05987 R17 2.06006 -0.00001 0.00000 -0.00003 -0.00004 2.06003 R18 2.05703 -0.00002 -0.00001 -0.00001 -0.00002 2.05701 R19 2.05517 -0.00001 0.00000 -0.00003 -0.00003 2.05514 R20 2.45156 0.00000 0.00001 0.00005 0.00006 2.45162 A1 1.89476 0.00000 0.00002 -0.00002 0.00001 1.89477 A2 1.90141 -0.00001 0.00002 -0.00003 -0.00001 1.90140 A3 1.93320 0.00000 -0.00002 0.00006 0.00004 1.93324 A4 1.89610 0.00000 0.00002 -0.00003 -0.00001 1.89609 A5 1.91439 -0.00001 0.00000 -0.00002 -0.00002 1.91437 A6 1.92332 0.00001 -0.00003 0.00003 0.00000 1.92332 A7 1.93180 0.00000 -0.00001 0.00001 -0.00001 1.93179 A8 1.94953 -0.00001 -0.00007 0.00001 -0.00006 1.94947 A9 1.87053 0.00000 -0.00002 -0.00001 -0.00004 1.87050 A10 1.98822 0.00001 0.00004 -0.00008 -0.00004 1.98818 A11 1.81566 -0.00001 0.00004 -0.00005 -0.00001 1.81565 A12 1.89930 0.00001 0.00003 0.00014 0.00016 1.89946 A13 1.85612 -0.00001 0.00003 -0.00002 0.00001 1.85613 A14 1.87438 -0.00001 -0.00002 0.00002 -0.00001 1.87437 A15 2.06250 0.00003 0.00000 0.00005 0.00005 2.06255 A16 1.85349 0.00000 0.00000 -0.00001 -0.00001 1.85348 A17 1.89289 -0.00001 0.00001 0.00003 0.00004 1.89293 A18 1.91333 -0.00002 -0.00002 -0.00007 -0.00009 1.91325 A19 1.91366 0.00000 0.00001 -0.00002 -0.00001 1.91365 A20 1.86852 0.00000 0.00000 0.00002 0.00003 1.86855 A21 2.01426 0.00000 -0.00001 0.00001 -0.00001 2.01426 A22 1.84401 0.00000 0.00001 -0.00003 -0.00002 1.84399 A23 1.91570 0.00000 0.00002 -0.00003 -0.00001 1.91569 A24 1.89947 0.00000 -0.00003 0.00004 0.00001 1.89948 A25 1.93628 0.00000 0.00001 -0.00001 0.00000 1.93628 A26 1.95531 0.00000 0.00000 0.00002 0.00002 1.95533 A27 1.92899 0.00001 -0.00001 0.00003 0.00002 1.92902 A28 1.87053 0.00000 0.00000 0.00000 0.00000 1.87053 A29 1.88606 0.00000 0.00001 -0.00002 -0.00001 1.88605 A30 1.88394 0.00000 -0.00001 -0.00001 -0.00002 1.88392 A31 1.90687 -0.00001 -0.00001 -0.00006 -0.00007 1.90681 A32 1.94381 0.00001 -0.00002 0.00005 0.00002 1.94383 A33 1.92720 0.00001 0.00000 0.00008 0.00008 1.92728 A34 1.89270 0.00000 0.00002 -0.00002 0.00000 1.89270 A35 1.89741 0.00000 0.00001 0.00001 0.00002 1.89743 A36 1.89496 -0.00001 0.00001 -0.00006 -0.00005 1.89491 A37 1.97873 0.00001 -0.00004 0.00007 0.00003 1.97875 D1 0.88056 -0.00001 -0.00008 -0.00006 -0.00014 0.88042 D2 3.11581 0.00000 -0.00009 -0.00016 -0.00024 3.11556 D3 -1.08860 0.00000 -0.00011 0.00001 -0.00010 -1.08870 D4 -1.21065 0.00000 -0.00009 -0.00007 -0.00015 -1.21080 D5 1.02461 0.00000 -0.00010 -0.00016 -0.00026 1.02434 D6 3.10339 0.00000 -0.00012 0.00000 -0.00012 3.10327 D7 2.98585 0.00000 -0.00009 -0.00004 -0.00013 2.98573 D8 -1.06208 0.00000 -0.00010 -0.00013 -0.00023 -1.06231 D9 1.01670 0.00000 -0.00012 0.00003 -0.00009 1.01661 D10 0.81358 0.00000 0.00031 0.00025 0.00056 0.81415 D11 -1.16493 0.00000 0.00031 0.00026 0.00057 -1.16436 D12 2.94453 0.00001 0.00035 0.00031 0.00066 2.94520 D13 -1.40043 0.00000 0.00038 0.00030 0.00068 -1.39975 D14 2.90424 0.00001 0.00038 0.00031 0.00069 2.90493 D15 0.73052 0.00001 0.00042 0.00035 0.00078 0.73130 D16 2.81745 -0.00001 0.00031 0.00021 0.00051 2.81796 D17 0.83893 0.00000 0.00030 0.00022 0.00052 0.83946 D18 -1.33479 0.00000 0.00034 0.00027 0.00061 -1.33418 D19 -1.19780 0.00000 -0.00012 -0.00060 -0.00072 -1.19852 D20 2.99494 -0.00001 -0.00012 -0.00057 -0.00069 2.99425 D21 0.88818 -0.00001 -0.00011 -0.00058 -0.00069 0.88749 D22 1.00696 0.00000 -0.00017 -0.00065 -0.00081 1.00614 D23 -1.08349 0.00000 -0.00016 -0.00062 -0.00078 -1.08427 D24 3.09294 0.00000 -0.00016 -0.00063 -0.00078 3.09216 D25 3.02373 0.00000 -0.00007 -0.00067 -0.00075 3.02299 D26 0.93329 0.00000 -0.00007 -0.00064 -0.00071 0.93258 D27 -1.17347 0.00000 -0.00006 -0.00065 -0.00072 -1.17418 D28 -1.13781 0.00001 -0.00010 0.00106 0.00096 -1.13685 D29 3.09850 0.00001 -0.00010 0.00109 0.00099 3.09950 D30 0.97305 0.00000 -0.00018 0.00115 0.00097 0.97402 D31 -1.04298 0.00000 0.00002 -0.00032 -0.00030 -1.04328 D32 -3.03538 0.00000 0.00000 -0.00029 -0.00029 -3.03566 D33 1.13068 0.00000 0.00004 -0.00036 -0.00032 1.13036 D34 1.06921 0.00000 0.00006 -0.00028 -0.00022 1.06899 D35 -0.92319 0.00001 0.00005 -0.00025 -0.00021 -0.92339 D36 -3.04031 0.00001 0.00009 -0.00033 -0.00024 -3.04055 D37 3.08583 0.00000 0.00006 -0.00031 -0.00025 3.08558 D38 1.09343 0.00000 0.00005 -0.00029 -0.00024 1.09319 D39 -1.02369 0.00000 0.00009 -0.00036 -0.00027 -1.02397 D40 0.94445 0.00000 -0.00005 0.00006 0.00001 0.94446 D41 -1.14523 0.00000 -0.00006 0.00006 0.00000 -1.14523 D42 3.03625 0.00000 -0.00004 0.00004 0.00000 3.03625 D43 3.11706 0.00000 -0.00003 0.00001 -0.00002 3.11704 D44 1.02738 0.00000 -0.00004 0.00001 -0.00002 1.02736 D45 -1.07433 0.00000 -0.00002 0.00000 -0.00002 -1.07435 D46 -1.15587 0.00000 -0.00003 -0.00001 -0.00004 -1.15591 D47 3.03763 0.00000 -0.00003 -0.00001 -0.00004 3.03759 D48 0.93593 0.00000 -0.00001 -0.00003 -0.00004 0.93589 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001738 0.001800 YES RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-4.084539D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5205 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5295 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5178 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4824 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0923 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0935 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5284 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0923 -DE/DX = 0.0 ! ! R12 R(9,11) 1.092 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5245 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,15) 1.09 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0901 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0885 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0876 -DE/DX = 0.0 ! ! R20 R(20,21) 1.2973 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5619 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9429 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7643 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6385 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.6866 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1983 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.684 -DE/DX = 0.0 ! ! A8 A(2,5,16) 111.6996 -DE/DX = 0.0 ! ! A9 A(2,5,20) 107.1735 -DE/DX = 0.0 ! ! A10 A(6,5,16) 113.9166 -DE/DX = 0.0 ! ! A11 A(6,5,20) 104.0299 -DE/DX = 0.0 ! ! A12 A(16,5,20) 108.8218 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.3477 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.394 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.1724 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.1971 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.4544 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.6259 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.6448 -DE/DX = 0.0 ! ! A20 A(6,9,11) 107.0583 -DE/DX = 0.0 ! ! A21 A(6,9,12) 115.4086 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6541 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7613 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.8314 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9409 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.0311 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.5232 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.1736 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.0633 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9417 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.2558 -DE/DX = 0.0 ! ! A32 A(5,16,18) 111.3719 -DE/DX = 0.0 ! ! A33 A(5,16,19) 110.4206 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.4438 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.7136 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.5733 -DE/DX = 0.0 ! ! A37 A(5,20,21) 113.3728 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 50.4522 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) 178.5227 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -62.372 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -69.3649 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 58.7056 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 177.8109 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 171.0769 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -60.8526 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 58.2527 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 46.6148 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -66.7456 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 168.7094 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -80.2389 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 166.4007 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 41.8557 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 161.4278 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 48.0674 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -76.4776 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -68.629 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) 171.5975 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 50.8891 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 57.6943 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -62.0792 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 177.2124 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 173.2472 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 53.4737 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -67.2347 -DE/DX = 0.0 ! ! D28 D(2,5,20,21) -65.192 -DE/DX = 0.0 ! ! D29 D(6,5,20,21) 177.5312 -DE/DX = 0.0 ! ! D30 D(16,5,20,21) 55.7517 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -59.7583 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -173.9143 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 64.7835 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 61.2612 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -52.8948 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -174.197 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 176.805 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 62.649 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -58.6532 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 54.113 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -65.6167 -DE/DX = 0.0 ! ! D42 D(6,9,12,15) 173.9643 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 178.5942 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 58.8645 -DE/DX = 0.0 ! ! D45 D(10,9,12,15) -61.5545 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -66.2267 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 174.0436 -DE/DX = 0.0 ! ! D48 D(11,9,12,15) 53.6247 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.748339 -1.123875 -1.684453 2 6 0 1.809371 -1.091561 -0.596683 3 1 0 1.866280 -2.113174 -0.221959 4 1 0 2.717256 -0.564536 -0.309242 5 6 0 0.590976 -0.397479 -0.008812 6 6 0 -0.697401 -0.991300 -0.580618 7 1 0 -0.585390 -2.076557 -0.528332 8 1 0 -0.729829 -0.738897 -1.644061 9 6 0 -2.022530 -0.609382 0.078283 10 1 0 -2.011867 -0.912952 1.127458 11 1 0 -2.800868 -1.211736 -0.394851 12 6 0 -2.406002 0.862186 -0.028625 13 1 0 -2.398490 1.192473 -1.068128 14 1 0 -1.717097 1.504585 0.517863 15 1 0 -3.406809 1.026308 0.370937 16 6 0 0.636756 -0.372541 1.508082 17 1 0 0.511510 -1.386534 1.888257 18 1 0 -0.156454 0.249635 1.918711 19 1 0 1.593321 0.013586 1.852545 20 8 0 0.597343 0.997429 -0.510475 21 8 0 1.605705 1.693224 -0.083759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089960 0.000000 3 H 1.769608 1.089656 0.000000 4 H 1.772813 1.088408 1.769197 0.000000 5 C 2.162155 1.520470 2.148358 2.153888 0.000000 6 C 2.686572 2.508827 2.821293 3.451905 1.529543 7 H 2.773177 2.590323 2.471010 3.638912 2.114957 8 H 2.508218 2.769280 3.263556 3.700613 2.129585 9 C 4.194210 3.920656 4.180237 4.755813 2.623529 10 H 4.700052 4.196001 4.278024 4.954806 2.886454 11 H 4.729279 4.616220 4.756549 5.556608 3.509508 12 C 4.893338 4.680725 5.209850 5.325603 3.251003 13 H 4.789730 4.810942 5.461828 5.462036 3.547816 14 H 4.875269 4.518646 5.145494 4.962746 3.036846 15 H 5.951762 5.712285 6.165496 6.363773 4.260712 16 C 3.463005 2.514369 2.744918 2.769117 1.517790 17 H 3.789854 2.818932 2.610827 3.220248 2.140892 18 H 4.300879 3.462727 3.775816 3.726239 2.166276 19 H 3.718630 2.695690 2.983485 2.504152 2.153676 20 O 2.683831 2.416676 3.371839 2.640882 1.482388 21 O 3.243241 2.838943 3.817809 2.526632 2.325151 6 7 8 9 10 6 C 0.000000 7 H 1.092274 0.000000 8 H 1.093466 1.747870 0.000000 9 C 1.528392 2.141485 2.157387 0.000000 10 H 2.156731 2.475975 3.058633 1.092262 0.000000 11 H 2.123129 2.382032 2.464408 1.092015 1.740465 12 C 2.580586 3.492928 2.825359 1.524464 2.154758 13 H 2.810736 3.776939 2.616547 2.168475 3.066413 14 H 2.911338 3.898701 3.268306 2.180683 2.510574 15 H 3.509573 4.289157 3.787135 2.162720 2.505777 16 C 2.554507 2.923063 3.455109 3.028568 2.729858 17 H 2.777233 2.742121 3.799688 3.209569 2.677784 18 H 2.842392 3.403406 3.741563 2.758138 2.328143 19 H 3.489626 3.845004 4.264917 4.075595 3.792309 20 O 2.374095 3.293717 2.461957 3.129252 3.624963 21 O 3.571811 4.382897 3.715437 4.300272 4.620176 11 12 13 14 15 11 H 0.000000 12 C 2.142707 0.000000 13 H 2.528919 1.090740 0.000000 14 H 3.063659 1.088998 1.754160 0.000000 15 H 2.441811 1.090047 1.765001 1.762233 0.000000 16 C 4.017793 3.625520 4.277715 3.169348 4.427223 17 H 4.026784 4.152476 4.884628 3.899134 4.845338 18 H 3.805404 3.037729 3.851866 2.443948 3.682884 19 H 5.085381 4.500390 5.084748 3.868246 5.312445 20 O 4.054827 3.044758 3.053528 2.582890 4.100117 21 O 5.287103 4.097250 4.153710 3.382092 5.077088 16 17 18 19 20 16 C 0.000000 17 H 1.090138 0.000000 18 H 1.088532 1.767527 0.000000 19 H 1.087550 1.769725 1.766864 0.000000 20 O 2.439866 3.382982 2.651103 2.746595 0.000000 21 O 2.782122 3.817200 3.032991 2.563320 1.297308 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.772615 -1.159260 -1.625580 2 6 0 1.814054 -1.112334 -0.537419 3 1 0 1.854779 -2.129090 -0.147679 4 1 0 2.721307 -0.589431 -0.240609 5 6 0 0.591506 -0.399343 0.018325 6 6 0 -0.691574 -0.989619 -0.568855 7 1 0 -0.590447 -2.074993 -0.499578 8 1 0 -0.702261 -0.751782 -1.636089 9 6 0 -2.024980 -0.586813 0.060236 10 1 0 -2.036261 -0.875815 1.113510 11 1 0 -2.800009 -1.188771 -0.418798 12 6 0 -2.392987 0.886467 -0.073962 13 1 0 -2.363468 1.202157 -1.117601 14 1 0 -1.708348 1.530282 0.476208 15 1 0 -3.399388 1.065016 0.304823 16 6 0 0.609788 -0.353677 1.535317 17 1 0 0.468367 -1.361122 1.927051 18 1 0 -0.185080 0.281175 1.922678 19 1 0 1.563384 0.028710 1.891970 20 8 0 0.619770 0.988328 -0.502296 21 8 0 1.626475 1.681026 -0.066724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7573839 1.5303346 1.2813379 ********************************************************************** 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) 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) (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) 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) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36329 -19.31367 -10.36089 -10.29325 -10.28747 Alpha occ. eigenvalues -- -10.28429 -10.28410 -10.27075 -1.29981 -0.99158 Alpha occ. eigenvalues -- -0.89625 -0.86811 -0.80645 -0.78938 -0.70313 Alpha occ. eigenvalues -- -0.66221 -0.60085 -0.59694 -0.58329 -0.54571 Alpha occ. eigenvalues -- -0.53377 -0.51851 -0.50157 -0.48552 -0.48095 Alpha occ. eigenvalues -- -0.47735 -0.45356 -0.44304 -0.42742 -0.41463 Alpha occ. eigenvalues -- -0.40730 -0.35772 -0.35458 Alpha virt. eigenvalues -- 0.02805 0.03513 0.03704 0.04174 0.05260 Alpha virt. eigenvalues -- 0.05524 0.05588 0.05931 0.06820 0.07499 Alpha virt. eigenvalues -- 0.08027 0.08150 0.08625 0.10158 0.10928 Alpha virt. eigenvalues -- 0.11140 0.11714 0.12274 0.12608 0.12786 Alpha virt. eigenvalues -- 0.13226 0.13365 0.14061 0.14312 0.14633 Alpha virt. eigenvalues -- 0.14832 0.15264 0.15765 0.16495 0.16906 Alpha virt. eigenvalues -- 0.17101 0.17837 0.18589 0.18761 0.19292 Alpha virt. eigenvalues -- 0.19958 0.20476 0.21906 0.22222 0.22375 Alpha virt. eigenvalues -- 0.22694 0.23042 0.23824 0.24819 0.24952 Alpha virt. eigenvalues -- 0.25845 0.25982 0.26486 0.26561 0.27174 Alpha virt. eigenvalues -- 0.27807 0.28325 0.28864 0.29486 0.29897 Alpha virt. eigenvalues -- 0.30703 0.31393 0.31934 0.31993 0.32541 Alpha virt. eigenvalues -- 0.33193 0.33738 0.33845 0.34726 0.34879 Alpha virt. eigenvalues -- 0.35557 0.35833 0.36367 0.36660 0.36928 Alpha virt. eigenvalues -- 0.37810 0.38216 0.38877 0.39052 0.39100 Alpha virt. eigenvalues -- 0.39824 0.39915 0.40343 0.40652 0.41205 Alpha virt. eigenvalues -- 0.41442 0.42079 0.42447 0.42964 0.43380 Alpha virt. eigenvalues -- 0.43431 0.44542 0.45027 0.45859 0.46291 Alpha virt. eigenvalues -- 0.46755 0.47116 0.47711 0.47965 0.48146 Alpha virt. eigenvalues -- 0.48846 0.49483 0.50004 0.50527 0.50802 Alpha virt. eigenvalues -- 0.51250 0.52107 0.52345 0.53506 0.53633 Alpha virt. eigenvalues -- 0.54383 0.54675 0.54822 0.55555 0.55947 Alpha virt. eigenvalues -- 0.56472 0.57207 0.57891 0.58133 0.58423 Alpha virt. eigenvalues -- 0.59244 0.59987 0.60467 0.61206 0.62072 Alpha virt. eigenvalues -- 0.62546 0.62654 0.63102 0.63362 0.64697 Alpha virt. eigenvalues -- 0.65087 0.66063 0.66534 0.67862 0.68465 Alpha virt. eigenvalues -- 0.68669 0.69350 0.70146 0.70985 0.71122 Alpha virt. eigenvalues -- 0.72778 0.73192 0.74038 0.74322 0.75333 Alpha virt. eigenvalues -- 0.76229 0.76586 0.77852 0.78533 0.79020 Alpha virt. eigenvalues -- 0.79081 0.80026 0.81030 0.81193 0.81475 Alpha virt. eigenvalues -- 0.81880 0.82217 0.83302 0.83948 0.84549 Alpha virt. eigenvalues -- 0.85154 0.85782 0.86364 0.87059 0.87129 Alpha virt. eigenvalues -- 0.88012 0.88646 0.89387 0.89820 0.90597 Alpha virt. eigenvalues -- 0.90714 0.91752 0.92419 0.92899 0.93286 Alpha virt. eigenvalues -- 0.93534 0.94887 0.95277 0.95698 0.96360 Alpha virt. eigenvalues -- 0.96997 0.97496 0.98428 0.98865 0.99516 Alpha virt. eigenvalues -- 1.00337 1.01138 1.01483 1.01959 1.02348 Alpha virt. eigenvalues -- 1.03739 1.03957 1.04263 1.05822 1.06043 Alpha virt. eigenvalues -- 1.07004 1.07547 1.08379 1.09319 1.09995 Alpha virt. eigenvalues -- 1.10453 1.10732 1.11175 1.12952 1.13126 Alpha virt. eigenvalues -- 1.13995 1.14309 1.15417 1.16069 1.16257 Alpha virt. eigenvalues -- 1.16931 1.17228 1.18636 1.18964 1.20082 Alpha virt. eigenvalues -- 1.20908 1.21790 1.21952 1.23143 1.23707 Alpha virt. eigenvalues -- 1.25076 1.25785 1.26180 1.26734 1.28264 Alpha virt. eigenvalues -- 1.29072 1.30014 1.30882 1.31551 1.32366 Alpha virt. eigenvalues -- 1.32886 1.33056 1.34148 1.35072 1.35628 Alpha virt. eigenvalues -- 1.36590 1.37272 1.38297 1.38607 1.39807 Alpha virt. eigenvalues -- 1.40167 1.41070 1.41891 1.43448 1.43804 Alpha virt. eigenvalues -- 1.44555 1.45126 1.45732 1.46360 1.47712 Alpha virt. eigenvalues -- 1.47976 1.49017 1.49763 1.50499 1.51010 Alpha virt. eigenvalues -- 1.51633 1.52310 1.53200 1.53821 1.54816 Alpha virt. eigenvalues -- 1.55149 1.55899 1.56614 1.57421 1.57849 Alpha virt. eigenvalues -- 1.58285 1.58826 1.59672 1.60477 1.61412 Alpha virt. eigenvalues -- 1.62136 1.62568 1.62950 1.64478 1.64726 Alpha virt. eigenvalues -- 1.65988 1.66702 1.66927 1.67177 1.67858 Alpha virt. eigenvalues -- 1.68299 1.68779 1.69606 1.71796 1.71901 Alpha virt. eigenvalues -- 1.72694 1.73356 1.73808 1.75346 1.75725 Alpha virt. eigenvalues -- 1.76691 1.77850 1.78468 1.78863 1.79508 Alpha virt. eigenvalues -- 1.79809 1.80349 1.81772 1.82531 1.83057 Alpha virt. eigenvalues -- 1.84762 1.85160 1.85973 1.86593 1.87966 Alpha virt. eigenvalues -- 1.88783 1.89736 1.90331 1.90453 1.91079 Alpha virt. eigenvalues -- 1.92003 1.93834 1.94197 1.96044 1.96431 Alpha virt. eigenvalues -- 1.96932 1.98095 1.98531 1.99578 2.00647 Alpha virt. eigenvalues -- 2.00733 2.01818 2.03067 2.04117 2.05426 Alpha virt. eigenvalues -- 2.05908 2.08450 2.09568 2.09854 2.11522 Alpha virt. eigenvalues -- 2.12261 2.13362 2.14599 2.15524 2.16228 Alpha virt. eigenvalues -- 2.17057 2.17820 2.18369 2.18911 2.20804 Alpha virt. eigenvalues -- 2.22573 2.22855 2.23905 2.24909 2.25747 Alpha virt. eigenvalues -- 2.27365 2.27835 2.28262 2.29426 2.29911 Alpha virt. eigenvalues -- 2.31355 2.32610 2.32917 2.34118 2.34473 Alpha virt. eigenvalues -- 2.36135 2.37350 2.38285 2.38710 2.40573 Alpha virt. eigenvalues -- 2.41932 2.42828 2.45189 2.46232 2.47818 Alpha virt. eigenvalues -- 2.50530 2.51114 2.51677 2.55372 2.55874 Alpha virt. eigenvalues -- 2.57997 2.60032 2.61569 2.62875 2.65064 Alpha virt. eigenvalues -- 2.69615 2.71183 2.74482 2.75676 2.77646 Alpha virt. eigenvalues -- 2.79735 2.81091 2.83395 2.93358 2.95453 Alpha virt. eigenvalues -- 2.96131 3.00996 3.01564 3.05046 3.06864 Alpha virt. eigenvalues -- 3.11039 3.13394 3.16747 3.19326 3.20017 Alpha virt. eigenvalues -- 3.23111 3.24530 3.25907 3.27214 3.29299 Alpha virt. eigenvalues -- 3.29998 3.31861 3.33655 3.33884 3.35557 Alpha virt. eigenvalues -- 3.36895 3.38486 3.39936 3.40909 3.42557 Alpha virt. eigenvalues -- 3.44038 3.45390 3.46412 3.47073 3.48985 Alpha virt. eigenvalues -- 3.49581 3.51104 3.52153 3.52489 3.53558 Alpha virt. eigenvalues -- 3.54342 3.55917 3.56562 3.57232 3.59191 Alpha virt. eigenvalues -- 3.59960 3.60421 3.61759 3.62254 3.63087 Alpha virt. eigenvalues -- 3.64243 3.65313 3.67217 3.67742 3.68322 Alpha virt. eigenvalues -- 3.69370 3.69883 3.71139 3.71910 3.73453 Alpha virt. eigenvalues -- 3.74406 3.75493 3.77174 3.78404 3.79508 Alpha virt. eigenvalues -- 3.80352 3.81118 3.82317 3.83460 3.84053 Alpha virt. eigenvalues -- 3.85386 3.85977 3.86409 3.88154 3.89435 Alpha virt. eigenvalues -- 3.90889 3.92187 3.93723 3.94255 3.95561 Alpha virt. eigenvalues -- 3.97225 3.99507 4.00009 4.00905 4.01893 Alpha virt. eigenvalues -- 4.02459 4.04652 4.05352 4.06104 4.07220 Alpha virt. eigenvalues -- 4.08890 4.09258 4.09549 4.11387 4.12290 Alpha virt. eigenvalues -- 4.12647 4.13659 4.15355 4.16161 4.17204 Alpha virt. eigenvalues -- 4.19138 4.21922 4.23894 4.25054 4.26769 Alpha virt. eigenvalues -- 4.28264 4.30614 4.31533 4.33190 4.34653 Alpha virt. eigenvalues -- 4.37572 4.38920 4.39257 4.41742 4.43629 Alpha virt. eigenvalues -- 4.44155 4.45487 4.47885 4.50339 4.51725 Alpha virt. eigenvalues -- 4.52637 4.54285 4.55534 4.56607 4.58228 Alpha virt. eigenvalues -- 4.59369 4.59849 4.60287 4.62691 4.63674 Alpha virt. eigenvalues -- 4.64576 4.66599 4.67540 4.69148 4.69648 Alpha virt. eigenvalues -- 4.71418 4.72708 4.73701 4.74201 4.76320 Alpha virt. eigenvalues -- 4.77820 4.78954 4.79930 4.82198 4.84097 Alpha virt. eigenvalues -- 4.84566 4.86330 4.87545 4.91157 4.92099 Alpha virt. eigenvalues -- 4.92909 4.96321 4.97154 4.98303 5.00065 Alpha virt. eigenvalues -- 5.02298 5.03509 5.05252 5.06485 5.07691 Alpha virt. eigenvalues -- 5.09377 5.10285 5.11655 5.13308 5.14411 Alpha virt. eigenvalues -- 5.15456 5.16478 5.18302 5.19134 5.21203 Alpha virt. eigenvalues -- 5.23008 5.23404 5.25426 5.26565 5.27538 Alpha virt. eigenvalues -- 5.28082 5.31200 5.31562 5.32470 5.35285 Alpha virt. eigenvalues -- 5.37348 5.37834 5.43090 5.43382 5.44079 Alpha virt. eigenvalues -- 5.46122 5.47319 5.49052 5.50430 5.52219 Alpha virt. eigenvalues -- 5.54075 5.56891 5.59171 5.61320 5.63282 Alpha virt. eigenvalues -- 5.66623 5.67357 5.69907 5.75746 5.80231 Alpha virt. eigenvalues -- 5.81937 5.83368 5.84397 5.88533 5.89006 Alpha virt. eigenvalues -- 5.92603 5.96556 5.97508 5.99303 5.99789 Alpha virt. eigenvalues -- 6.01884 6.03111 6.05464 6.07042 6.07398 Alpha virt. eigenvalues -- 6.09049 6.11104 6.13770 6.28334 6.29280 Alpha virt. eigenvalues -- 6.30018 6.32082 6.35353 6.43943 6.48006 Alpha virt. eigenvalues -- 6.53170 6.55109 6.60763 6.61835 6.64049 Alpha virt. eigenvalues -- 6.65779 6.67941 6.70925 6.71068 6.74780 Alpha virt. eigenvalues -- 6.76643 6.81494 6.85005 6.86122 6.95635 Alpha virt. eigenvalues -- 7.04244 7.10014 7.21239 7.23918 7.29817 Alpha virt. eigenvalues -- 7.36917 7.44844 7.51986 7.83946 8.02636 Alpha virt. eigenvalues -- 8.42247 13.72474 16.02240 17.25352 17.61825 Alpha virt. eigenvalues -- 17.92544 18.01293 18.59403 19.68778 Beta occ. eigenvalues -- -19.35415 -19.29704 -10.36123 -10.29326 -10.28748 Beta occ. eigenvalues -- -10.28412 -10.28386 -10.27073 -1.27109 -0.97182 Beta occ. eigenvalues -- -0.88396 -0.85823 -0.80525 -0.78885 -0.69979 Beta occ. eigenvalues -- -0.65395 -0.59453 -0.57956 -0.55587 -0.53891 Beta occ. eigenvalues -- -0.52012 -0.51300 -0.49616 -0.48180 -0.47741 Beta occ. eigenvalues -- -0.46369 -0.45130 -0.43553 -0.42613 -0.41083 Beta occ. eigenvalues -- -0.40341 -0.33868 Beta virt. eigenvalues -- -0.02341 0.02809 0.03534 0.03726 0.04193 Beta virt. eigenvalues -- 0.05289 0.05533 0.05613 0.05981 0.06856 Beta virt. eigenvalues -- 0.07514 0.08044 0.08177 0.08672 0.10194 Beta virt. eigenvalues -- 0.10990 0.11166 0.11737 0.12317 0.12691 Beta virt. eigenvalues -- 0.12857 0.13241 0.13426 0.14091 0.14341 Beta virt. eigenvalues -- 0.14691 0.14876 0.15357 0.15834 0.16522 Beta virt. eigenvalues -- 0.16934 0.17124 0.17866 0.18646 0.19021 Beta virt. eigenvalues -- 0.19422 0.20041 0.20580 0.21933 0.22404 Beta virt. eigenvalues -- 0.22608 0.22751 0.23219 0.23875 0.24948 Beta virt. eigenvalues -- 0.25135 0.25986 0.26378 0.26537 0.26660 Beta virt. eigenvalues -- 0.27192 0.27932 0.28499 0.29088 0.29787 Beta virt. eigenvalues -- 0.29958 0.30793 0.31428 0.31968 0.32151 Beta virt. eigenvalues -- 0.32650 0.33239 0.33757 0.33899 0.34797 Beta virt. eigenvalues -- 0.34945 0.35589 0.35848 0.36397 0.36687 Beta virt. eigenvalues -- 0.36954 0.37856 0.38239 0.38893 0.39101 Beta virt. eigenvalues -- 0.39178 0.39838 0.39940 0.40375 0.40684 Beta virt. eigenvalues -- 0.41283 0.41460 0.42109 0.42508 0.42970 Beta virt. eigenvalues -- 0.43413 0.43539 0.44596 0.45059 0.45872 Beta virt. eigenvalues -- 0.46312 0.46794 0.47135 0.47734 0.47997 Beta virt. eigenvalues -- 0.48258 0.48886 0.49508 0.50044 0.50545 Beta virt. eigenvalues -- 0.50906 0.51276 0.52124 0.52373 0.53538 Beta virt. eigenvalues -- 0.53650 0.54410 0.54707 0.54850 0.55575 Beta virt. eigenvalues -- 0.55982 0.56505 0.57242 0.57928 0.58178 Beta virt. eigenvalues -- 0.58458 0.59287 0.59999 0.60555 0.61281 Beta virt. eigenvalues -- 0.62105 0.62559 0.62693 0.63140 0.63374 Beta virt. eigenvalues -- 0.64797 0.65124 0.66120 0.66571 0.67986 Beta virt. eigenvalues -- 0.68494 0.68890 0.69398 0.70209 0.71042 Beta virt. eigenvalues -- 0.71164 0.72847 0.73252 0.74101 0.74337 Beta virt. eigenvalues -- 0.75478 0.76298 0.76661 0.77910 0.78806 Beta virt. eigenvalues -- 0.79129 0.79224 0.80113 0.81056 0.81239 Beta virt. eigenvalues -- 0.81487 0.81918 0.82345 0.83432 0.84080 Beta virt. eigenvalues -- 0.84573 0.85192 0.85805 0.86421 0.87143 Beta virt. eigenvalues -- 0.87178 0.88063 0.88732 0.89559 0.89912 Beta virt. eigenvalues -- 0.90686 0.90827 0.91830 0.92501 0.92979 Beta virt. eigenvalues -- 0.93423 0.93581 0.94937 0.95348 0.95767 Beta virt. eigenvalues -- 0.96493 0.97084 0.97540 0.98460 0.98923 Beta virt. eigenvalues -- 0.99558 1.00393 1.01200 1.01585 1.02022 Beta virt. eigenvalues -- 1.02474 1.03872 1.04089 1.04323 1.05954 Beta virt. eigenvalues -- 1.06152 1.07177 1.07646 1.08441 1.09366 Beta virt. eigenvalues -- 1.10044 1.10497 1.10778 1.11253 1.12982 Beta virt. eigenvalues -- 1.13206 1.14010 1.14374 1.15467 1.16105 Beta virt. eigenvalues -- 1.16312 1.16953 1.17267 1.18656 1.18995 Beta virt. eigenvalues -- 1.20123 1.20948 1.21813 1.21984 1.23206 Beta virt. eigenvalues -- 1.23747 1.25107 1.25823 1.26202 1.26820 Beta virt. eigenvalues -- 1.28299 1.29112 1.30074 1.30931 1.31634 Beta virt. eigenvalues -- 1.32398 1.32926 1.33140 1.34159 1.35104 Beta virt. eigenvalues -- 1.35671 1.36704 1.37304 1.38367 1.38754 Beta virt. eigenvalues -- 1.39869 1.40212 1.41146 1.42020 1.43523 Beta virt. eigenvalues -- 1.43879 1.44602 1.45202 1.45879 1.46423 Beta virt. eigenvalues -- 1.47814 1.48042 1.49291 1.50008 1.50537 Beta virt. eigenvalues -- 1.51061 1.51734 1.52416 1.53324 1.53902 Beta virt. eigenvalues -- 1.55050 1.55197 1.55972 1.56719 1.57468 Beta virt. eigenvalues -- 1.57915 1.58328 1.58915 1.59718 1.60532 Beta virt. eigenvalues -- 1.61472 1.62216 1.62631 1.62985 1.64539 Beta virt. eigenvalues -- 1.64771 1.66020 1.66844 1.67036 1.67232 Beta virt. eigenvalues -- 1.67906 1.68491 1.68844 1.69706 1.71860 Beta virt. eigenvalues -- 1.71985 1.72742 1.73401 1.73902 1.75405 Beta virt. eigenvalues -- 1.75777 1.76788 1.77979 1.78525 1.78976 Beta virt. eigenvalues -- 1.79603 1.79859 1.80394 1.81853 1.82588 Beta virt. eigenvalues -- 1.83113 1.84915 1.85221 1.86049 1.86673 Beta virt. eigenvalues -- 1.88061 1.88812 1.89794 1.90553 1.90599 Beta virt. eigenvalues -- 1.91173 1.92168 1.93903 1.94296 1.96232 Beta virt. eigenvalues -- 1.96552 1.97057 1.98189 1.98651 1.99797 Beta virt. eigenvalues -- 2.00754 2.00904 2.01919 2.03237 2.04324 Beta virt. eigenvalues -- 2.05606 2.06082 2.08575 2.09785 2.10246 Beta virt. eigenvalues -- 2.11650 2.12362 2.13637 2.14823 2.15789 Beta virt. eigenvalues -- 2.16454 2.17140 2.18032 2.18456 2.19056 Beta virt. eigenvalues -- 2.20914 2.22968 2.23549 2.24269 2.25363 Beta virt. eigenvalues -- 2.25873 2.27771 2.28219 2.28538 2.29989 Beta virt. eigenvalues -- 2.30263 2.31705 2.32997 2.33099 2.34456 Beta virt. eigenvalues -- 2.34767 2.36496 2.37744 2.38477 2.39157 Beta virt. eigenvalues -- 2.40668 2.42060 2.43032 2.45709 2.46384 Beta virt. eigenvalues -- 2.47952 2.50852 2.51285 2.52001 2.55647 Beta virt. eigenvalues -- 2.56065 2.58418 2.60403 2.61885 2.63566 Beta virt. eigenvalues -- 2.65318 2.70093 2.71674 2.74807 2.75901 Beta virt. eigenvalues -- 2.78104 2.79920 2.81441 2.83762 2.93577 Beta virt. eigenvalues -- 2.95770 2.96588 3.01343 3.01990 3.05457 Beta virt. eigenvalues -- 3.07024 3.11338 3.13520 3.16891 3.19430 Beta virt. eigenvalues -- 3.20413 3.23526 3.24690 3.26085 3.27319 Beta virt. eigenvalues -- 3.29884 3.30138 3.31958 3.33719 3.34179 Beta virt. eigenvalues -- 3.35660 3.36989 3.38614 3.40289 3.41034 Beta virt. eigenvalues -- 3.42620 3.44142 3.45611 3.46565 3.47132 Beta virt. eigenvalues -- 3.49045 3.49749 3.51187 3.52283 3.52509 Beta virt. eigenvalues -- 3.53637 3.54382 3.56068 3.56725 3.57308 Beta virt. eigenvalues -- 3.59225 3.60030 3.60531 3.61794 3.62335 Beta virt. eigenvalues -- 3.63146 3.64359 3.65367 3.67254 3.67783 Beta virt. eigenvalues -- 3.68397 3.69441 3.70036 3.71202 3.72005 Beta virt. eigenvalues -- 3.73492 3.74440 3.75567 3.77188 3.78534 Beta virt. eigenvalues -- 3.79556 3.80425 3.81162 3.82360 3.83499 Beta virt. eigenvalues -- 3.84081 3.85430 3.86048 3.86466 3.88261 Beta virt. eigenvalues -- 3.89531 3.90974 3.92249 3.93774 3.94361 Beta virt. eigenvalues -- 3.95598 3.97283 3.99543 4.00064 4.00980 Beta virt. eigenvalues -- 4.01972 4.02572 4.04741 4.05437 4.06141 Beta virt. eigenvalues -- 4.07286 4.08971 4.09287 4.09607 4.11604 Beta virt. eigenvalues -- 4.12376 4.12728 4.13695 4.15425 4.16249 Beta virt. eigenvalues -- 4.17267 4.19206 4.21945 4.24019 4.25149 Beta virt. eigenvalues -- 4.26795 4.28428 4.30675 4.31599 4.33238 Beta virt. eigenvalues -- 4.34666 4.37756 4.38958 4.39550 4.41830 Beta virt. eigenvalues -- 4.43773 4.44256 4.45732 4.48190 4.50374 Beta virt. eigenvalues -- 4.52348 4.52826 4.54402 4.55613 4.56649 Beta virt. eigenvalues -- 4.58831 4.59506 4.59930 4.60436 4.62893 Beta virt. eigenvalues -- 4.63734 4.64629 4.66681 4.67961 4.69374 Beta virt. eigenvalues -- 4.69842 4.71518 4.73435 4.74132 4.74606 Beta virt. eigenvalues -- 4.76477 4.78763 4.79221 4.79970 4.82451 Beta virt. eigenvalues -- 4.84318 4.85078 4.86407 4.87983 4.91282 Beta virt. eigenvalues -- 4.92241 4.93471 4.96372 4.97428 4.98352 Beta virt. eigenvalues -- 5.00199 5.02394 5.03665 5.05289 5.06703 Beta virt. eigenvalues -- 5.07736 5.09416 5.10420 5.11710 5.13359 Beta virt. eigenvalues -- 5.14513 5.15519 5.16546 5.18473 5.19206 Beta virt. eigenvalues -- 5.21262 5.23124 5.23447 5.25482 5.26637 Beta virt. eigenvalues -- 5.27587 5.28138 5.31281 5.31632 5.32585 Beta virt. eigenvalues -- 5.35371 5.37371 5.37907 5.43152 5.43450 Beta virt. eigenvalues -- 5.44120 5.46182 5.47355 5.49136 5.50496 Beta virt. eigenvalues -- 5.52264 5.54150 5.56931 5.59206 5.61365 Beta virt. eigenvalues -- 5.63323 5.66645 5.67407 5.69931 5.75786 Beta virt. eigenvalues -- 5.80268 5.82605 5.83525 5.84616 5.88550 Beta virt. eigenvalues -- 5.89389 5.92786 5.96677 5.97875 5.99499 Beta virt. eigenvalues -- 6.00166 6.02022 6.03378 6.05907 6.07598 Beta virt. eigenvalues -- 6.08052 6.10120 6.11273 6.14695 6.29921 Beta virt. eigenvalues -- 6.31056 6.32731 6.33960 6.37218 6.45230 Beta virt. eigenvalues -- 6.49093 6.54269 6.56381 6.61628 6.62326 Beta virt. eigenvalues -- 6.64817 6.66523 6.68977 6.71892 6.73076 Beta virt. eigenvalues -- 6.75217 6.77994 6.82632 6.90063 6.90900 Beta virt. eigenvalues -- 6.97252 7.08773 7.12383 7.23121 7.27497 Beta virt. eigenvalues -- 7.31043 7.39760 7.46430 7.55127 7.85099 Beta virt. eigenvalues -- 8.03928 8.43283 13.75275 16.03565 17.25360 Beta virt. eigenvalues -- 17.61835 17.92553 18.01325 18.59425 19.68816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.406331 0.483329 0.002635 -0.009712 -0.064311 -0.029241 2 C 0.483329 7.293251 0.471609 0.463800 -0.507707 -0.198932 3 H 0.002635 0.471609 0.374396 0.015019 0.002920 -0.021791 4 H -0.009712 0.463800 0.015019 0.371891 -0.050350 0.000320 5 C -0.064311 -0.507707 0.002920 -0.050350 6.880911 -0.658404 6 C -0.029241 -0.198932 -0.021791 0.000320 -0.658404 6.570068 7 H -0.013751 -0.055891 -0.015492 0.000938 -0.115617 0.483585 8 H -0.023495 -0.145451 -0.012768 -0.008055 -0.241718 0.494444 9 C 0.007483 0.020182 0.005879 0.000540 0.143157 -0.050117 10 H -0.000095 -0.002937 -0.000185 -0.000321 0.010899 0.005456 11 H 0.001178 0.013246 0.001619 0.000558 0.013618 -0.132332 12 C -0.001857 0.002717 0.002430 0.001970 -0.020553 0.099646 13 H -0.000489 -0.000623 0.000013 0.000061 0.000111 -0.003895 14 H -0.001130 -0.001405 0.000837 0.000689 0.021021 -0.026230 15 H 0.000001 0.000199 -0.000029 0.000029 -0.006683 0.003935 16 C 0.006938 -0.209014 -0.047812 -0.062619 -0.914961 0.046889 17 H -0.002083 -0.041271 -0.010561 -0.003821 0.049003 0.020010 18 H 0.002125 0.027735 0.001648 -0.002419 -0.117363 -0.073644 19 H -0.001089 -0.070741 -0.007614 -0.010629 -0.173220 0.030763 20 O 0.022665 0.009440 -0.011321 -0.010735 -0.363884 0.107903 21 O 0.005048 0.048001 -0.000786 -0.004938 -0.229550 0.006630 7 8 9 10 11 12 1 H -0.013751 -0.023495 0.007483 -0.000095 0.001178 -0.001857 2 C -0.055891 -0.145451 0.020182 -0.002937 0.013246 0.002717 3 H -0.015492 -0.012768 0.005879 -0.000185 0.001619 0.002430 4 H 0.000938 -0.008055 0.000540 -0.000321 0.000558 0.001970 5 C -0.115617 -0.241718 0.143157 0.010899 0.013618 -0.020553 6 C 0.483585 0.494444 -0.050117 0.005456 -0.132332 0.099646 7 H 0.535199 0.020335 -0.161821 0.002363 -0.037817 0.014030 8 H 0.020335 0.562314 -0.048262 0.004827 -0.034656 -0.023653 9 C -0.161821 -0.048262 5.712293 0.443990 0.489320 -0.049070 10 H 0.002363 0.004827 0.443990 0.405467 -0.029970 0.021577 11 H -0.037817 -0.034656 0.489320 -0.029970 0.576764 -0.109665 12 C 0.014030 -0.023653 -0.049070 0.021577 -0.109665 5.888183 13 H 0.002707 0.004885 0.019374 0.004876 -0.015381 0.405981 14 H -0.000023 -0.006465 -0.000879 0.003480 0.002123 0.326673 15 H 0.000942 0.001229 -0.033054 -0.003540 -0.008753 0.457177 16 C 0.047127 0.086578 -0.065839 -0.001414 -0.004197 -0.039729 17 H 0.001453 0.009066 -0.002205 -0.002255 -0.001630 -0.001740 18 H -0.002417 0.003267 -0.004229 -0.009003 -0.000080 -0.005046 19 H 0.003874 0.007372 0.002923 0.003955 -0.000704 -0.002656 20 O 0.011272 0.018689 -0.004400 -0.000217 -0.001308 -0.024485 21 O -0.003981 -0.008420 -0.003987 -0.000708 -0.000193 0.008207 13 14 15 16 17 18 1 H -0.000489 -0.001130 0.000001 0.006938 -0.002083 0.002125 2 C -0.000623 -0.001405 0.000199 -0.209014 -0.041271 0.027735 3 H 0.000013 0.000837 -0.000029 -0.047812 -0.010561 0.001648 4 H 0.000061 0.000689 0.000029 -0.062619 -0.003821 -0.002419 5 C 0.000111 0.021021 -0.006683 -0.914961 0.049003 -0.117363 6 C -0.003895 -0.026230 0.003935 0.046889 0.020010 -0.073644 7 H 0.002707 -0.000023 0.000942 0.047127 0.001453 -0.002417 8 H 0.004885 -0.006465 0.001229 0.086578 0.009066 0.003267 9 C 0.019374 -0.000879 -0.033054 -0.065839 -0.002205 -0.004229 10 H 0.004876 0.003480 -0.003540 -0.001414 -0.002255 -0.009003 11 H -0.015381 0.002123 -0.008753 -0.004197 -0.001630 -0.000080 12 C 0.405981 0.326673 0.457177 -0.039729 -0.001740 -0.005046 13 H 0.350494 0.005346 0.007902 -0.001776 0.000093 -0.000924 14 H 0.005346 0.389267 -0.020511 -0.026065 -0.002080 0.008735 15 H 0.007902 -0.020511 0.374689 0.004873 0.000132 0.000542 16 C -0.001776 -0.026065 0.004873 7.039116 0.328650 0.416480 17 H 0.000093 -0.002080 0.000132 0.328650 0.364779 -0.040945 18 H -0.000924 0.008735 0.000542 0.416480 -0.040945 0.496244 19 H -0.000176 -0.003707 0.000079 0.588278 0.012460 -0.031773 20 O 0.002944 -0.027187 0.000484 0.144921 0.001469 0.009763 21 O -0.000913 0.019072 -0.000228 0.014741 -0.000049 0.015046 19 20 21 1 H -0.001089 0.022665 0.005048 2 C -0.070741 0.009440 0.048001 3 H -0.007614 -0.011321 -0.000786 4 H -0.010629 -0.010735 -0.004938 5 C -0.173220 -0.363884 -0.229550 6 C 0.030763 0.107903 0.006630 7 H 0.003874 0.011272 -0.003981 8 H 0.007372 0.018689 -0.008420 9 C 0.002923 -0.004400 -0.003987 10 H 0.003955 -0.000217 -0.000708 11 H -0.000704 -0.001308 -0.000193 12 C -0.002656 -0.024485 0.008207 13 H -0.000176 0.002944 -0.000913 14 H -0.003707 -0.027187 0.019072 15 H 0.000079 0.000484 -0.000228 16 C 0.588278 0.144921 0.014741 17 H 0.012460 0.001469 -0.000049 18 H -0.031773 0.009763 0.015046 19 H 0.436313 0.009352 0.021942 20 O 0.009352 8.692860 -0.327696 21 O 0.021942 -0.327696 8.930533 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002455 -0.013535 0.000255 -0.000704 -0.001306 0.009028 2 C -0.013535 -0.006413 0.014089 -0.006377 0.047153 -0.033914 3 H 0.000255 0.014089 -0.001766 0.001782 -0.006364 -0.003476 4 H -0.000704 -0.006377 0.001782 -0.005005 0.004042 -0.001646 5 C -0.001306 0.047153 -0.006364 0.004042 -0.001513 -0.084112 6 C 0.009028 -0.033914 -0.003476 -0.001646 -0.084112 0.108176 7 H 0.000950 0.000426 -0.000310 -0.000136 -0.000775 -0.007838 8 H 0.001976 0.004741 -0.001067 0.000650 -0.026873 0.014929 9 C -0.000814 -0.003218 0.000350 -0.000106 -0.007321 -0.001979 10 H -0.000095 -0.000553 0.000056 -0.000096 -0.002575 -0.000267 11 H -0.000097 -0.000319 0.000223 -0.000106 0.006076 -0.003587 12 C -0.000010 -0.001063 -0.000003 -0.000124 -0.004389 0.002129 13 H -0.000037 -0.000607 -0.000069 0.000036 -0.003857 0.000943 14 H -0.000038 0.000664 0.000057 -0.000010 -0.001904 0.000109 15 H 0.000012 -0.000024 -0.000005 0.000008 0.000670 -0.000904 16 C 0.002652 0.033561 -0.003299 0.005711 0.035927 -0.006711 17 H -0.000004 -0.007790 0.000448 -0.000678 -0.007534 0.005760 18 H 0.000302 0.008628 -0.000070 0.000687 0.006044 -0.004215 19 H 0.000255 -0.000218 -0.000930 0.000737 0.001273 0.002604 20 O 0.003252 -0.044594 0.000703 -0.005001 0.050577 0.013567 21 O -0.004221 0.008527 0.001238 0.002740 -0.006410 0.002929 7 8 9 10 11 12 1 H 0.000950 0.001976 -0.000814 -0.000095 -0.000097 -0.000010 2 C 0.000426 0.004741 -0.003218 -0.000553 -0.000319 -0.001063 3 H -0.000310 -0.001067 0.000350 0.000056 0.000223 -0.000003 4 H -0.000136 0.000650 -0.000106 -0.000096 -0.000106 -0.000124 5 C -0.000775 -0.026873 -0.007321 -0.002575 0.006076 -0.004389 6 C -0.007838 0.014929 -0.001979 -0.000267 -0.003587 0.002129 7 H 0.008467 -0.002276 -0.003671 0.001120 0.002854 -0.000373 8 H -0.002276 0.005823 0.009849 0.000595 -0.004845 0.000039 9 C -0.003671 0.009849 0.016095 -0.002218 -0.011063 0.000150 10 H 0.001120 0.000595 -0.002218 0.001099 0.000784 -0.000669 11 H 0.002854 -0.004845 -0.011063 0.000784 0.008372 0.001560 12 C -0.000373 0.000039 0.000150 -0.000669 0.001560 -0.001610 13 H -0.000107 0.002067 0.002434 -0.000407 -0.001729 -0.001591 14 H -0.000212 0.000224 -0.000323 -0.000681 0.001182 0.000935 15 H -0.000126 0.000028 0.001795 0.000251 -0.000844 -0.001321 16 C 0.001509 -0.006001 0.002732 0.002950 0.000835 0.003705 17 H -0.000686 0.000948 -0.000990 -0.000455 -0.000375 -0.000295 18 H 0.000295 -0.000798 0.001034 0.000664 0.000258 0.000977 19 H 0.000245 -0.000124 -0.000287 0.000271 0.000015 0.000255 20 O 0.001625 0.000018 -0.004310 0.000576 0.001222 0.000319 21 O -0.000955 0.000246 0.000470 -0.000091 -0.000232 0.001356 13 14 15 16 17 18 1 H -0.000037 -0.000038 0.000012 0.002652 -0.000004 0.000302 2 C -0.000607 0.000664 -0.000024 0.033561 -0.007790 0.008628 3 H -0.000069 0.000057 -0.000005 -0.003299 0.000448 -0.000070 4 H 0.000036 -0.000010 0.000008 0.005711 -0.000678 0.000687 5 C -0.003857 -0.001904 0.000670 0.035927 -0.007534 0.006044 6 C 0.000943 0.000109 -0.000904 -0.006711 0.005760 -0.004215 7 H -0.000107 -0.000212 -0.000126 0.001509 -0.000686 0.000295 8 H 0.002067 0.000224 0.000028 -0.006001 0.000948 -0.000798 9 C 0.002434 -0.000323 0.001795 0.002732 -0.000990 0.001034 10 H -0.000407 -0.000681 0.000251 0.002950 -0.000455 0.000664 11 H -0.001729 0.001182 -0.000844 0.000835 -0.000375 0.000258 12 C -0.001591 0.000935 -0.001321 0.003705 -0.000295 0.000977 13 H 0.003051 -0.001679 0.000938 0.001042 0.000061 0.000229 14 H -0.001679 -0.001342 0.000240 0.000837 0.000117 0.000062 15 H 0.000938 0.000240 0.000764 -0.000521 0.000026 -0.000235 16 C 0.001042 0.000837 -0.000521 -0.047310 0.009974 -0.009494 17 H 0.000061 0.000117 0.000026 0.009974 -0.004412 0.002032 18 H 0.000229 0.000062 -0.000235 -0.009494 0.002032 -0.000155 19 H 0.000023 -0.000023 -0.000007 -0.006344 0.003843 -0.003267 20 O -0.001344 0.002973 -0.000930 -0.015275 -0.002086 0.001082 21 O 0.000655 -0.000384 0.000104 -0.007710 0.002529 -0.004382 19 20 21 1 H 0.000255 0.003252 -0.004221 2 C -0.000218 -0.044594 0.008527 3 H -0.000930 0.000703 0.001238 4 H 0.000737 -0.005001 0.002740 5 C 0.001273 0.050577 -0.006410 6 C 0.002604 0.013567 0.002929 7 H 0.000245 0.001625 -0.000955 8 H -0.000124 0.000018 0.000246 9 C -0.000287 -0.004310 0.000470 10 H 0.000271 0.000576 -0.000091 11 H 0.000015 0.001222 -0.000232 12 C 0.000255 0.000319 0.001356 13 H 0.000023 -0.001344 0.000655 14 H -0.000023 0.002973 -0.000384 15 H -0.000007 -0.000930 0.000104 16 C -0.006344 -0.015275 -0.007710 17 H 0.003843 -0.002086 0.002529 18 H -0.003267 0.001082 -0.004382 19 H -0.000484 -0.002705 0.002288 20 O -0.002705 0.467944 -0.173903 21 O 0.002288 -0.173903 0.879175 Mulliken charges and spin densities: 1 2 1 H 0.209519 0.000277 2 C -1.599536 -0.000836 3 H 0.249355 0.001840 4 H 0.307784 -0.003596 5 C 2.342684 -0.003169 6 C -0.675063 0.011524 7 H 0.282985 0.000026 8 H 0.339938 0.000148 9 C -0.421276 -0.001393 10 H 0.143757 0.000260 11 H 0.278259 0.000182 12 C -0.950136 -0.000022 13 H 0.219390 0.000049 14 H 0.338440 0.000804 15 H 0.220582 -0.000079 16 C -1.351164 -0.001230 17 H 0.321525 0.000433 18 H 0.306258 -0.000320 19 H 0.184997 -0.002579 20 O -0.260529 0.293710 21 O -0.487768 0.703969 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.832877 -0.002314 5 C 2.342684 -0.003169 6 C -0.052140 0.011698 9 C 0.000740 -0.000951 12 C -0.171724 0.000753 16 C -0.538384 -0.003696 20 O -0.260529 0.293710 21 O -0.487768 0.703969 Electronic spatial extent (au): = 1085.3499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0055 Y= -2.7369 Z= 0.4629 Tot= 2.9522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5554 YY= -53.8548 ZZ= -49.8443 XY= -3.2231 XZ= 0.3553 YZ= 0.8524 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1961 YY= -2.1033 ZZ= 1.9072 XY= -3.2231 XZ= 0.3553 YZ= 0.8524 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0848 YYY= -0.5313 ZZZ= -3.2856 XYY= -1.8752 XXY= -1.9026 XXZ= -0.8156 XZZ= 3.0689 YZZ= 2.8103 YYZ= 1.5924 XYZ= 0.1953 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -810.2195 YYYY= -387.5501 ZZZZ= -238.5486 XXXY= 8.2841 XXXZ= -0.9793 YYYX= 2.1269 YYYZ= -2.1013 ZZZX= -1.5793 ZZZY= -1.8889 XXYY= -210.2676 XXZZ= -174.9148 YYZZ= -103.5333 XXYZ= 1.8153 YYXZ= 2.0045 ZZXY= 3.8540 N-N= 4.194671917574D+02 E-N=-1.741032055266D+03 KE= 3.844830626685D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00022 -0.98287 -0.35071 -0.32785 2 C(13) 0.00400 4.49886 1.60531 1.50066 3 H(1) -0.00029 -1.28844 -0.45975 -0.42978 4 H(1) -0.00020 -0.87838 -0.31343 -0.29300 5 C(13) -0.00948 -10.65684 -3.80263 -3.55474 6 C(13) -0.00090 -1.01484 -0.36212 -0.33851 7 H(1) -0.00042 -1.86640 -0.66598 -0.62257 8 H(1) -0.00014 -0.64228 -0.22918 -0.21424 9 C(13) -0.00018 -0.20060 -0.07158 -0.06691 10 H(1) 0.00007 0.31532 0.11251 0.10518 11 H(1) 0.00000 -0.01372 -0.00490 -0.00458 12 C(13) 0.00103 1.15711 0.41288 0.38597 13 H(1) -0.00003 -0.11758 -0.04196 -0.03922 14 H(1) 0.00019 0.85742 0.30595 0.28601 15 H(1) 0.00018 0.81981 0.29253 0.27346 16 C(13) 0.00236 2.65435 0.94714 0.88540 17 H(1) -0.00047 -2.10103 -0.74970 -0.70083 18 H(1) -0.00024 -1.08427 -0.38689 -0.36167 19 H(1) -0.00008 -0.34642 -0.12361 -0.11555 20 O(17) 0.04028 -24.42030 -8.71377 -8.14573 21 O(17) 0.04009 -24.30057 -8.67105 -8.10580 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004355 0.005459 -0.001104 2 Atom 0.012004 0.004259 -0.016263 3 Atom -0.002595 0.006222 -0.003627 4 Atom -0.000911 0.009937 -0.009026 5 Atom -0.006206 0.012830 -0.006624 6 Atom -0.000629 0.004573 -0.003943 7 Atom -0.001007 0.003390 -0.002384 8 Atom 0.000390 0.002037 -0.002427 9 Atom 0.002994 -0.000357 -0.002637 10 Atom 0.001521 -0.000237 -0.001284 11 Atom 0.001515 -0.000140 -0.001376 12 Atom 0.007168 -0.003678 -0.003490 13 Atom 0.005421 -0.003084 -0.002337 14 Atom 0.009712 -0.005217 -0.004495 15 Atom 0.002892 -0.001509 -0.001382 16 Atom -0.011555 -0.003955 0.015510 17 Atom -0.003126 0.002852 0.000273 18 Atom -0.001898 -0.003019 0.004917 19 Atom -0.006282 0.000566 0.005716 20 Atom -0.104357 -0.550597 0.654954 21 Atom -0.139570 -1.052734 1.192304 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003165 -0.001929 0.006014 2 Atom -0.013810 -0.002862 0.002123 3 Atom -0.001433 -0.000066 -0.001192 4 Atom -0.009228 0.000961 0.000404 5 Atom 0.004182 -0.001202 -0.005348 6 Atom 0.006460 0.000814 0.000723 7 Atom 0.002992 0.000058 0.000345 8 Atom 0.006214 0.003572 0.004526 9 Atom 0.003795 -0.000573 -0.000561 10 Atom 0.002536 -0.001546 -0.001147 11 Atom 0.001919 0.000102 0.000087 12 Atom 0.001414 0.000319 0.000266 13 Atom 0.000041 0.002194 0.000040 14 Atom -0.001294 -0.003902 0.000915 15 Atom 0.000198 -0.000590 0.000032 16 Atom 0.003228 0.003010 -0.008843 17 Atom 0.001537 -0.000753 -0.004232 18 Atom 0.003034 -0.006136 -0.005133 19 Atom -0.000236 0.001786 -0.010267 20 Atom -0.442043 -1.082073 0.581420 21 Atom -0.785981 -1.912915 1.064922 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0053 -2.836 -1.012 -0.946 0.9661 0.1813 0.1836 1 H(1) Bbb -0.0047 -2.492 -0.889 -0.831 -0.0631 -0.5240 0.8494 Bcc 0.0100 5.328 1.901 1.777 -0.2502 0.8322 0.4948 Baa -0.0166 -2.226 -0.794 -0.743 0.0745 -0.0520 0.9959 2 C(13) Bbb -0.0062 -0.833 -0.297 -0.278 0.6038 0.7971 -0.0036 Bcc 0.0228 3.059 1.092 1.021 0.7937 -0.6016 -0.0908 Baa -0.0038 -2.040 -0.728 -0.680 0.2220 0.1461 0.9640 3 H(1) Bbb -0.0028 -1.473 -0.525 -0.491 0.9630 0.1218 -0.2403 Bcc 0.0066 3.512 1.253 1.172 -0.1525 0.9818 -0.1136 Baa -0.0094 -4.996 -1.783 -1.667 -0.2715 -0.1497 0.9507 4 H(1) Bbb -0.0059 -3.123 -1.114 -1.042 0.8243 0.4738 0.3100 Bcc 0.0152 8.119 2.897 2.708 -0.4968 0.8678 -0.0052 Baa -0.0080 -1.075 -0.384 -0.359 0.1283 0.2222 0.9665 5 C(13) Bbb -0.0071 -0.950 -0.339 -0.317 0.9713 -0.2248 -0.0772 Bcc 0.0151 2.025 0.723 0.676 0.2001 0.9487 -0.2447 Baa -0.0051 -0.679 -0.242 -0.227 0.8125 -0.5259 -0.2516 6 C(13) Bbb -0.0040 -0.531 -0.190 -0.177 0.1649 -0.2065 0.9644 Bcc 0.0090 1.211 0.432 0.404 0.5591 0.8251 0.0811 Baa -0.0026 -1.377 -0.491 -0.459 0.7643 -0.4117 0.4964 7 H(1) Bbb -0.0023 -1.248 -0.445 -0.416 -0.4614 0.1887 0.8669 Bcc 0.0049 2.625 0.937 0.876 0.4505 0.8916 0.0457 Baa -0.0053 -2.845 -1.015 -0.949 -0.3327 0.6811 -0.6522 8 H(1) Bbb -0.0048 -2.557 -0.913 -0.853 0.7334 -0.2479 -0.6329 Bcc 0.0101 5.402 1.928 1.802 0.5928 0.6889 0.4171 Baa -0.0029 -0.394 -0.141 -0.132 -0.4046 0.7179 0.5665 9 C(13) Bbb -0.0026 -0.349 -0.125 -0.117 0.3774 -0.4332 0.8185 Bcc 0.0055 0.744 0.265 0.248 0.8330 0.5449 -0.0957 Baa -0.0021 -1.099 -0.392 -0.366 -0.4109 0.8213 0.3959 10 H(1) Bbb -0.0020 -1.048 -0.374 -0.350 0.4965 -0.1627 0.8527 Bcc 0.0040 2.147 0.766 0.716 0.7647 0.5469 -0.3409 Baa -0.0014 -0.753 -0.269 -0.251 -0.4722 0.7449 -0.4714 11 H(1) Bbb -0.0014 -0.731 -0.261 -0.244 -0.2827 0.3785 0.8813 Bcc 0.0028 1.484 0.530 0.495 0.8349 0.5494 0.0319 Baa -0.0040 -0.532 -0.190 -0.178 -0.1014 0.8963 -0.4317 12 C(13) Bbb -0.0034 -0.456 -0.163 -0.152 -0.0840 0.4247 0.9014 Bcc 0.0074 0.988 0.352 0.329 0.9913 0.1277 0.0322 Baa -0.0031 -1.648 -0.588 -0.550 0.0359 0.9868 -0.1578 13 H(1) Bbb -0.0029 -1.552 -0.554 -0.518 -0.2520 0.1618 0.9541 Bcc 0.0060 3.201 1.142 1.068 0.9670 0.0055 0.2545 Baa -0.0060 -3.197 -1.141 -1.066 0.1298 -0.6588 0.7411 14 H(1) Bbb -0.0049 -2.592 -0.925 -0.865 0.2332 0.7467 0.6229 Bcc 0.0108 5.789 2.066 1.931 0.9637 -0.0919 -0.2506 Baa -0.0016 -0.829 -0.296 -0.277 -0.1073 0.8444 -0.5248 15 H(1) Bbb -0.0014 -0.760 -0.271 -0.254 0.0905 0.5340 0.8407 Bcc 0.0030 1.590 0.567 0.530 0.9901 0.0427 -0.1337 Baa -0.0141 -1.895 -0.676 -0.632 0.8542 -0.4681 -0.2265 16 C(13) Bbb -0.0049 -0.657 -0.234 -0.219 0.5171 0.8105 0.2750 Bcc 0.0190 2.552 0.911 0.851 0.0548 -0.3520 0.9344 Baa -0.0036 -1.899 -0.678 -0.634 0.9026 -0.3660 -0.2267 17 H(1) Bbb -0.0027 -1.456 -0.519 -0.486 0.3928 0.4845 0.7816 Bcc 0.0063 3.355 1.197 1.119 0.1762 0.7946 -0.5811 Baa -0.0055 -2.960 -1.056 -0.987 -0.4193 0.8878 0.1896 18 H(1) Bbb -0.0055 -2.938 -1.048 -0.980 0.7784 0.2440 0.5784 Bcc 0.0111 5.898 2.105 1.967 -0.4673 -0.3901 0.7934 Baa -0.0080 -4.253 -1.518 -1.419 -0.5003 0.6600 0.5604 19 H(1) Bbb -0.0059 -3.134 -1.118 -1.046 0.8624 0.4375 0.2547 Bcc 0.0138 7.388 2.636 2.464 0.0771 -0.6107 0.7881 Baa -0.8777 63.508 22.661 21.184 0.8333 0.2468 0.4947 20 O(17) Bbb -0.7851 56.812 20.272 18.950 -0.0358 0.9170 -0.3972 Bcc 1.6628 -120.320 -42.933 -40.134 -0.5517 0.3132 0.7730 Baa -1.5162 109.712 39.148 36.596 0.7582 0.5736 0.3100 21 O(17) Bbb -1.4694 106.321 37.938 35.465 -0.3472 0.7576 -0.5527 Bcc 2.9856 -216.033 -77.086 -72.061 -0.5519 0.3114 0.7736 --------------------------------------------------------------------------------- 1\1\GINC-NODE221\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\24-Jan-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.7483391 061,-1.1238751755,-1.6844531954\C,1.8093711024,-1.0915610114,-0.596682 7636\H,1.8662799071,-2.1131740421,-0.2219588911\H,2.717255587,-0.56453 62063,-0.3092422028\C,0.590975837,-0.3974788938,-0.0088119929\C,-0.697 4006754,-0.9913003759,-0.5806184625\H,-0.5853903352,-2.0765571799,-0.5 283317747\H,-0.7298292972,-0.738896784,-1.6440608761\C,-2.0225302681,- 0.6093818039,0.0782833425\H,-2.0118672873,-0.9129518837,1.1274583213\H ,-2.8008683087,-1.2117360784,-0.3948505866\C,-2.4060020008,0.862185608 4,-0.0286245525\H,-2.398489534,1.1924731923,-1.0681280236\H,-1.7170970 267,1.5045854654,0.5178628694\H,-3.4068093759,1.0263084353,0.370937294 \C,0.6367561907,-0.3725412859,1.5080822643\H,0.5115101299,-1.386534005 9,1.8882573411\H,-0.1564537322,0.2496350649,1.9187107429\H,1.593321249 5,0.013585718,1.8525453135\O,0.5973431837,0.9974294837,-0.5104745501\O ,1.605704548,1.6932237587,-0.0837586171\\Version=EM64L-G09RevD.01\Stat e=2-A\HF=-386.8223546\S2=0.754657\S2-1=0.\S2A=0.750014\RMSD=2.726e-09\ RMSF=1.197e-05\Dipole=-0.3826227,-1.082732,0.1742992\Quadrupole=0.1981 224,-1.6243018,1.4261794,-2.3722859,0.2483024,0.637983\PG=C01 [X(C6H13 O2)]\\@ NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 3 days 9 hours 42 minutes 4.8 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 17:33:03 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "2-mp-avtz-r06.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.7483391061,-1.1238751755,-1.6844531954 C,0,1.8093711024,-1.0915610114,-0.5966827636 H,0,1.8662799071,-2.1131740421,-0.2219588911 H,0,2.717255587,-0.5645362063,-0.3092422028 C,0,0.590975837,-0.3974788938,-0.0088119929 C,0,-0.6974006754,-0.9913003759,-0.5806184625 H,0,-0.5853903352,-2.0765571799,-0.5283317747 H,0,-0.7298292972,-0.738896784,-1.6440608761 C,0,-2.0225302681,-0.6093818039,0.0782833425 H,0,-2.0118672873,-0.9129518837,1.1274583213 H,0,-2.8008683087,-1.2117360784,-0.3948505866 C,0,-2.4060020008,0.8621856084,-0.0286245525 H,0,-2.398489534,1.1924731923,-1.0681280236 H,0,-1.7170970267,1.5045854654,0.5178628694 H,0,-3.4068093759,1.0263084353,0.370937294 C,0,0.6367561907,-0.3725412859,1.5080822643 H,0,0.5115101299,-1.3865340059,1.8882573411 H,0,-0.1564537322,0.2496350649,1.9187107429 H,0,1.5933212495,0.013585718,1.8525453135 O,0,0.5973431837,0.9974294837,-0.5104745501 O,0,1.605704548,1.6932237587,-0.0837586171 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5205 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5295 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5178 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.4824 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0923 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0935 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5284 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0923 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.092 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5245 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0907 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.09 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0885 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0876 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.2973 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5619 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.9429 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.7643 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6385 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.6866 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1983 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.684 calculate D2E/DX2 analytically ! ! A8 A(2,5,16) 111.6996 calculate D2E/DX2 analytically ! ! A9 A(2,5,20) 107.1735 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 113.9166 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 104.0299 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 108.8218 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.3477 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.394 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 118.1724 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.1971 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.4544 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.6259 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.6448 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 107.0583 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 115.4086 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6541 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.7613 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.8314 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.9409 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.0311 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.5232 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.1736 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.0633 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9417 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.2558 calculate D2E/DX2 analytically ! ! A32 A(5,16,18) 111.3719 calculate D2E/DX2 analytically ! ! A33 A(5,16,19) 110.4206 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 108.4438 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 108.7136 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 108.5733 calculate D2E/DX2 analytically ! ! A37 A(5,20,21) 113.3728 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 50.4522 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,16) 178.5227 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,20) -62.372 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -69.3649 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,16) 58.7056 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,20) 177.8109 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 171.0769 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,16) -60.8526 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,20) 58.2527 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 46.6148 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -66.7456 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 168.7094 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) -80.2389 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) 166.4007 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 41.8557 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) 161.4278 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 48.0674 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) -76.4776 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -68.629 calculate D2E/DX2 analytically ! ! D20 D(2,5,16,18) 171.5975 calculate D2E/DX2 analytically ! ! D21 D(2,5,16,19) 50.8891 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) 57.6943 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) -62.0792 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) 177.2124 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 173.2472 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 53.4737 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -67.2347 calculate D2E/DX2 analytically ! ! D28 D(2,5,20,21) -65.192 calculate D2E/DX2 analytically ! ! D29 D(6,5,20,21) 177.5312 calculate D2E/DX2 analytically ! ! D30 D(16,5,20,21) 55.7517 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -59.7583 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -173.9143 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 64.7835 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 61.2612 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -52.8948 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -174.197 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 176.805 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 62.649 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) -58.6532 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 54.113 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -65.6167 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,15) 173.9643 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 178.5942 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 58.8645 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,15) -61.5545 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -66.2267 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 174.0436 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,15) 53.6247 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.748339 -1.123875 -1.684453 2 6 0 1.809371 -1.091561 -0.596683 3 1 0 1.866280 -2.113174 -0.221959 4 1 0 2.717256 -0.564536 -0.309242 5 6 0 0.590976 -0.397479 -0.008812 6 6 0 -0.697401 -0.991300 -0.580618 7 1 0 -0.585390 -2.076557 -0.528332 8 1 0 -0.729829 -0.738897 -1.644061 9 6 0 -2.022530 -0.609382 0.078283 10 1 0 -2.011867 -0.912952 1.127458 11 1 0 -2.800868 -1.211736 -0.394851 12 6 0 -2.406002 0.862186 -0.028625 13 1 0 -2.398490 1.192473 -1.068128 14 1 0 -1.717097 1.504585 0.517863 15 1 0 -3.406809 1.026308 0.370937 16 6 0 0.636756 -0.372541 1.508082 17 1 0 0.511510 -1.386534 1.888257 18 1 0 -0.156454 0.249635 1.918711 19 1 0 1.593321 0.013586 1.852545 20 8 0 0.597343 0.997429 -0.510475 21 8 0 1.605705 1.693224 -0.083759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089960 0.000000 3 H 1.769608 1.089656 0.000000 4 H 1.772813 1.088408 1.769197 0.000000 5 C 2.162155 1.520470 2.148358 2.153888 0.000000 6 C 2.686572 2.508827 2.821293 3.451905 1.529543 7 H 2.773177 2.590323 2.471010 3.638912 2.114957 8 H 2.508218 2.769280 3.263556 3.700613 2.129585 9 C 4.194210 3.920656 4.180237 4.755813 2.623529 10 H 4.700052 4.196001 4.278024 4.954806 2.886454 11 H 4.729279 4.616220 4.756549 5.556608 3.509508 12 C 4.893338 4.680725 5.209850 5.325603 3.251003 13 H 4.789730 4.810942 5.461828 5.462036 3.547816 14 H 4.875269 4.518646 5.145494 4.962746 3.036846 15 H 5.951762 5.712285 6.165496 6.363773 4.260712 16 C 3.463005 2.514369 2.744918 2.769117 1.517790 17 H 3.789854 2.818932 2.610827 3.220248 2.140892 18 H 4.300879 3.462727 3.775816 3.726239 2.166276 19 H 3.718630 2.695690 2.983485 2.504152 2.153676 20 O 2.683831 2.416676 3.371839 2.640882 1.482388 21 O 3.243241 2.838943 3.817809 2.526632 2.325151 6 7 8 9 10 6 C 0.000000 7 H 1.092274 0.000000 8 H 1.093466 1.747870 0.000000 9 C 1.528392 2.141485 2.157387 0.000000 10 H 2.156731 2.475975 3.058633 1.092262 0.000000 11 H 2.123129 2.382032 2.464408 1.092015 1.740465 12 C 2.580586 3.492928 2.825359 1.524464 2.154758 13 H 2.810736 3.776939 2.616547 2.168475 3.066413 14 H 2.911338 3.898701 3.268306 2.180683 2.510574 15 H 3.509573 4.289157 3.787135 2.162720 2.505777 16 C 2.554507 2.923063 3.455109 3.028568 2.729858 17 H 2.777233 2.742121 3.799688 3.209569 2.677784 18 H 2.842392 3.403406 3.741563 2.758138 2.328143 19 H 3.489626 3.845004 4.264917 4.075595 3.792309 20 O 2.374095 3.293717 2.461957 3.129252 3.624963 21 O 3.571811 4.382897 3.715437 4.300272 4.620176 11 12 13 14 15 11 H 0.000000 12 C 2.142707 0.000000 13 H 2.528919 1.090740 0.000000 14 H 3.063659 1.088998 1.754160 0.000000 15 H 2.441811 1.090047 1.765001 1.762233 0.000000 16 C 4.017793 3.625520 4.277715 3.169348 4.427223 17 H 4.026784 4.152476 4.884628 3.899134 4.845338 18 H 3.805404 3.037729 3.851866 2.443948 3.682884 19 H 5.085381 4.500390 5.084748 3.868246 5.312445 20 O 4.054827 3.044758 3.053528 2.582890 4.100117 21 O 5.287103 4.097250 4.153710 3.382092 5.077088 16 17 18 19 20 16 C 0.000000 17 H 1.090138 0.000000 18 H 1.088532 1.767527 0.000000 19 H 1.087550 1.769725 1.766864 0.000000 20 O 2.439866 3.382982 2.651103 2.746595 0.000000 21 O 2.782122 3.817200 3.032991 2.563320 1.297308 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.772615 -1.159260 -1.625580 2 6 0 1.814054 -1.112334 -0.537419 3 1 0 1.854779 -2.129090 -0.147679 4 1 0 2.721307 -0.589431 -0.240609 5 6 0 0.591506 -0.399343 0.018325 6 6 0 -0.691574 -0.989619 -0.568855 7 1 0 -0.590447 -2.074993 -0.499578 8 1 0 -0.702261 -0.751782 -1.636089 9 6 0 -2.024980 -0.586813 0.060236 10 1 0 -2.036261 -0.875815 1.113510 11 1 0 -2.800009 -1.188771 -0.418798 12 6 0 -2.392987 0.886467 -0.073962 13 1 0 -2.363468 1.202157 -1.117601 14 1 0 -1.708348 1.530282 0.476208 15 1 0 -3.399388 1.065016 0.304823 16 6 0 0.609788 -0.353677 1.535317 17 1 0 0.468367 -1.361122 1.927051 18 1 0 -0.185080 0.281175 1.922678 19 1 0 1.563384 0.028710 1.891970 20 8 0 0.619770 0.988328 -0.502296 21 8 0 1.626475 1.681026 -0.066724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7573839 1.5303346 1.2813379 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 419.4816405220 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 419.4671917574 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r06.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 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.822354632 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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= 33 NBE= 32 NFC= 0 NFV= 0 NROrb= 667 NOA= 33 NOB= 32 NVA= 634 NVB= 635 **** Warning!!: The largest alpha MO coefficient is 0.10606737D+03 **** Warning!!: The largest beta MO coefficient is 0.10694846D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.25D-14 1.52D-09 XBig12= 6.34D+01 8.89D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 7.34D+00 4.06D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 4.97D-01 1.31D-01. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 1.05D-02 1.14D-02. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 1.37D-04 1.29D-03. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 1.35D-06 1.14D-04. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 1.24D-08 9.99D-06. 31 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 1.16D-10 7.02D-07. 3 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 1.00D-12 6.53D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 1.13D-14 6.95D-09. 2 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 1.86D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.43D-15 Solved reduced A of dimension 480 with 66 vectors. Isotropic polarizability for W= 0.000000 83.68 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) 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) (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) 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) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36329 -19.31367 -10.36089 -10.29325 -10.28747 Alpha occ. eigenvalues -- -10.28429 -10.28410 -10.27075 -1.29981 -0.99158 Alpha occ. eigenvalues -- -0.89625 -0.86811 -0.80645 -0.78938 -0.70313 Alpha occ. eigenvalues -- -0.66221 -0.60085 -0.59694 -0.58329 -0.54571 Alpha occ. eigenvalues -- -0.53377 -0.51851 -0.50157 -0.48552 -0.48095 Alpha occ. eigenvalues -- -0.47735 -0.45356 -0.44304 -0.42742 -0.41463 Alpha occ. eigenvalues -- -0.40730 -0.35772 -0.35458 Alpha virt. eigenvalues -- 0.02805 0.03513 0.03704 0.04174 0.05260 Alpha virt. eigenvalues -- 0.05524 0.05588 0.05931 0.06820 0.07499 Alpha virt. eigenvalues -- 0.08027 0.08150 0.08625 0.10158 0.10928 Alpha virt. eigenvalues -- 0.11140 0.11714 0.12274 0.12608 0.12786 Alpha virt. eigenvalues -- 0.13226 0.13365 0.14061 0.14312 0.14633 Alpha virt. eigenvalues -- 0.14832 0.15264 0.15765 0.16495 0.16906 Alpha virt. eigenvalues -- 0.17101 0.17837 0.18589 0.18761 0.19292 Alpha virt. eigenvalues -- 0.19958 0.20476 0.21906 0.22222 0.22375 Alpha virt. eigenvalues -- 0.22694 0.23042 0.23824 0.24819 0.24952 Alpha virt. eigenvalues -- 0.25845 0.25982 0.26486 0.26561 0.27174 Alpha virt. eigenvalues -- 0.27807 0.28325 0.28864 0.29486 0.29897 Alpha virt. eigenvalues -- 0.30703 0.31393 0.31934 0.31993 0.32541 Alpha virt. eigenvalues -- 0.33193 0.33738 0.33845 0.34726 0.34879 Alpha virt. eigenvalues -- 0.35557 0.35833 0.36367 0.36660 0.36928 Alpha virt. eigenvalues -- 0.37810 0.38216 0.38877 0.39052 0.39100 Alpha virt. eigenvalues -- 0.39824 0.39915 0.40343 0.40652 0.41205 Alpha virt. eigenvalues -- 0.41442 0.42079 0.42447 0.42964 0.43380 Alpha virt. eigenvalues -- 0.43431 0.44542 0.45027 0.45859 0.46291 Alpha virt. eigenvalues -- 0.46755 0.47116 0.47711 0.47965 0.48146 Alpha virt. eigenvalues -- 0.48846 0.49483 0.50004 0.50527 0.50802 Alpha virt. eigenvalues -- 0.51250 0.52107 0.52345 0.53506 0.53633 Alpha virt. eigenvalues -- 0.54383 0.54675 0.54822 0.55555 0.55947 Alpha virt. eigenvalues -- 0.56472 0.57207 0.57891 0.58133 0.58423 Alpha virt. eigenvalues -- 0.59244 0.59987 0.60467 0.61206 0.62072 Alpha virt. eigenvalues -- 0.62546 0.62654 0.63102 0.63362 0.64697 Alpha virt. eigenvalues -- 0.65087 0.66063 0.66534 0.67862 0.68465 Alpha virt. eigenvalues -- 0.68669 0.69350 0.70146 0.70985 0.71122 Alpha virt. eigenvalues -- 0.72778 0.73192 0.74038 0.74322 0.75333 Alpha virt. eigenvalues -- 0.76229 0.76586 0.77852 0.78533 0.79020 Alpha virt. eigenvalues -- 0.79081 0.80026 0.81030 0.81193 0.81475 Alpha virt. eigenvalues -- 0.81880 0.82217 0.83302 0.83948 0.84549 Alpha virt. eigenvalues -- 0.85154 0.85782 0.86364 0.87059 0.87129 Alpha virt. eigenvalues -- 0.88012 0.88646 0.89387 0.89820 0.90597 Alpha virt. eigenvalues -- 0.90714 0.91752 0.92419 0.92899 0.93286 Alpha virt. eigenvalues -- 0.93534 0.94887 0.95277 0.95698 0.96360 Alpha virt. eigenvalues -- 0.96997 0.97496 0.98428 0.98865 0.99516 Alpha virt. eigenvalues -- 1.00337 1.01138 1.01483 1.01959 1.02348 Alpha virt. eigenvalues -- 1.03739 1.03957 1.04263 1.05822 1.06043 Alpha virt. eigenvalues -- 1.07004 1.07547 1.08379 1.09319 1.09995 Alpha virt. eigenvalues -- 1.10453 1.10732 1.11175 1.12952 1.13126 Alpha virt. eigenvalues -- 1.13995 1.14309 1.15417 1.16069 1.16257 Alpha virt. eigenvalues -- 1.16931 1.17228 1.18636 1.18964 1.20082 Alpha virt. eigenvalues -- 1.20908 1.21790 1.21952 1.23143 1.23707 Alpha virt. eigenvalues -- 1.25076 1.25785 1.26180 1.26734 1.28264 Alpha virt. eigenvalues -- 1.29072 1.30014 1.30882 1.31551 1.32366 Alpha virt. eigenvalues -- 1.32886 1.33056 1.34148 1.35072 1.35628 Alpha virt. eigenvalues -- 1.36590 1.37272 1.38297 1.38607 1.39807 Alpha virt. eigenvalues -- 1.40167 1.41070 1.41891 1.43448 1.43804 Alpha virt. eigenvalues -- 1.44555 1.45126 1.45732 1.46360 1.47712 Alpha virt. eigenvalues -- 1.47976 1.49017 1.49763 1.50499 1.51010 Alpha virt. eigenvalues -- 1.51633 1.52310 1.53200 1.53821 1.54816 Alpha virt. eigenvalues -- 1.55149 1.55899 1.56614 1.57421 1.57849 Alpha virt. eigenvalues -- 1.58285 1.58826 1.59672 1.60477 1.61412 Alpha virt. eigenvalues -- 1.62136 1.62568 1.62950 1.64478 1.64726 Alpha virt. eigenvalues -- 1.65988 1.66702 1.66927 1.67177 1.67858 Alpha virt. eigenvalues -- 1.68299 1.68779 1.69606 1.71796 1.71901 Alpha virt. eigenvalues -- 1.72694 1.73356 1.73808 1.75346 1.75725 Alpha virt. eigenvalues -- 1.76691 1.77850 1.78468 1.78863 1.79508 Alpha virt. eigenvalues -- 1.79809 1.80349 1.81772 1.82531 1.83057 Alpha virt. eigenvalues -- 1.84762 1.85160 1.85973 1.86593 1.87966 Alpha virt. eigenvalues -- 1.88783 1.89736 1.90331 1.90453 1.91079 Alpha virt. eigenvalues -- 1.92003 1.93834 1.94197 1.96044 1.96431 Alpha virt. eigenvalues -- 1.96932 1.98095 1.98531 1.99578 2.00647 Alpha virt. eigenvalues -- 2.00733 2.01818 2.03067 2.04117 2.05426 Alpha virt. eigenvalues -- 2.05908 2.08450 2.09568 2.09854 2.11522 Alpha virt. eigenvalues -- 2.12261 2.13362 2.14599 2.15524 2.16228 Alpha virt. eigenvalues -- 2.17057 2.17820 2.18369 2.18911 2.20804 Alpha virt. eigenvalues -- 2.22573 2.22855 2.23905 2.24909 2.25747 Alpha virt. eigenvalues -- 2.27365 2.27835 2.28262 2.29426 2.29911 Alpha virt. eigenvalues -- 2.31355 2.32610 2.32917 2.34118 2.34473 Alpha virt. eigenvalues -- 2.36135 2.37350 2.38285 2.38710 2.40573 Alpha virt. eigenvalues -- 2.41932 2.42828 2.45189 2.46232 2.47818 Alpha virt. eigenvalues -- 2.50530 2.51114 2.51677 2.55372 2.55874 Alpha virt. eigenvalues -- 2.57997 2.60032 2.61569 2.62875 2.65064 Alpha virt. eigenvalues -- 2.69615 2.71183 2.74482 2.75676 2.77646 Alpha virt. eigenvalues -- 2.79735 2.81091 2.83395 2.93358 2.95453 Alpha virt. eigenvalues -- 2.96131 3.00996 3.01564 3.05046 3.06864 Alpha virt. eigenvalues -- 3.11039 3.13394 3.16747 3.19326 3.20017 Alpha virt. eigenvalues -- 3.23111 3.24530 3.25907 3.27214 3.29299 Alpha virt. eigenvalues -- 3.29998 3.31861 3.33655 3.33884 3.35557 Alpha virt. eigenvalues -- 3.36895 3.38486 3.39936 3.40909 3.42557 Alpha virt. eigenvalues -- 3.44038 3.45390 3.46412 3.47073 3.48985 Alpha virt. eigenvalues -- 3.49581 3.51104 3.52153 3.52489 3.53558 Alpha virt. eigenvalues -- 3.54342 3.55917 3.56562 3.57232 3.59191 Alpha virt. eigenvalues -- 3.59960 3.60421 3.61759 3.62254 3.63087 Alpha virt. eigenvalues -- 3.64243 3.65313 3.67217 3.67742 3.68322 Alpha virt. eigenvalues -- 3.69370 3.69883 3.71139 3.71910 3.73453 Alpha virt. eigenvalues -- 3.74406 3.75493 3.77174 3.78404 3.79508 Alpha virt. eigenvalues -- 3.80352 3.81118 3.82317 3.83460 3.84053 Alpha virt. eigenvalues -- 3.85386 3.85977 3.86409 3.88154 3.89435 Alpha virt. eigenvalues -- 3.90889 3.92187 3.93723 3.94255 3.95561 Alpha virt. eigenvalues -- 3.97225 3.99507 4.00009 4.00905 4.01893 Alpha virt. eigenvalues -- 4.02459 4.04652 4.05352 4.06104 4.07220 Alpha virt. eigenvalues -- 4.08890 4.09258 4.09549 4.11387 4.12290 Alpha virt. eigenvalues -- 4.12647 4.13659 4.15355 4.16161 4.17204 Alpha virt. eigenvalues -- 4.19138 4.21922 4.23894 4.25054 4.26769 Alpha virt. eigenvalues -- 4.28264 4.30614 4.31533 4.33190 4.34653 Alpha virt. eigenvalues -- 4.37572 4.38920 4.39257 4.41742 4.43629 Alpha virt. eigenvalues -- 4.44155 4.45487 4.47885 4.50339 4.51725 Alpha virt. eigenvalues -- 4.52637 4.54285 4.55534 4.56607 4.58228 Alpha virt. eigenvalues -- 4.59369 4.59849 4.60287 4.62691 4.63674 Alpha virt. eigenvalues -- 4.64576 4.66599 4.67540 4.69148 4.69648 Alpha virt. eigenvalues -- 4.71418 4.72708 4.73701 4.74201 4.76320 Alpha virt. eigenvalues -- 4.77820 4.78954 4.79930 4.82198 4.84097 Alpha virt. eigenvalues -- 4.84566 4.86330 4.87545 4.91157 4.92099 Alpha virt. eigenvalues -- 4.92909 4.96321 4.97154 4.98303 5.00065 Alpha virt. eigenvalues -- 5.02298 5.03509 5.05252 5.06485 5.07691 Alpha virt. eigenvalues -- 5.09377 5.10285 5.11655 5.13308 5.14411 Alpha virt. eigenvalues -- 5.15456 5.16478 5.18302 5.19134 5.21203 Alpha virt. eigenvalues -- 5.23008 5.23404 5.25426 5.26565 5.27538 Alpha virt. eigenvalues -- 5.28082 5.31200 5.31562 5.32470 5.35285 Alpha virt. eigenvalues -- 5.37348 5.37834 5.43090 5.43382 5.44079 Alpha virt. eigenvalues -- 5.46122 5.47319 5.49052 5.50430 5.52219 Alpha virt. eigenvalues -- 5.54075 5.56891 5.59171 5.61320 5.63282 Alpha virt. eigenvalues -- 5.66623 5.67357 5.69907 5.75746 5.80231 Alpha virt. eigenvalues -- 5.81937 5.83368 5.84397 5.88533 5.89006 Alpha virt. eigenvalues -- 5.92603 5.96556 5.97508 5.99303 5.99789 Alpha virt. eigenvalues -- 6.01884 6.03111 6.05464 6.07042 6.07398 Alpha virt. eigenvalues -- 6.09049 6.11104 6.13770 6.28334 6.29280 Alpha virt. eigenvalues -- 6.30018 6.32082 6.35353 6.43943 6.48006 Alpha virt. eigenvalues -- 6.53170 6.55109 6.60763 6.61835 6.64049 Alpha virt. eigenvalues -- 6.65779 6.67941 6.70925 6.71068 6.74780 Alpha virt. eigenvalues -- 6.76643 6.81494 6.85005 6.86122 6.95635 Alpha virt. eigenvalues -- 7.04244 7.10014 7.21239 7.23918 7.29817 Alpha virt. eigenvalues -- 7.36917 7.44844 7.51986 7.83946 8.02636 Alpha virt. eigenvalues -- 8.42247 13.72474 16.02240 17.25352 17.61825 Alpha virt. eigenvalues -- 17.92544 18.01293 18.59403 19.68778 Beta occ. eigenvalues -- -19.35415 -19.29704 -10.36123 -10.29326 -10.28748 Beta occ. eigenvalues -- -10.28413 -10.28386 -10.27073 -1.27109 -0.97182 Beta occ. eigenvalues -- -0.88396 -0.85823 -0.80525 -0.78885 -0.69979 Beta occ. eigenvalues -- -0.65395 -0.59453 -0.57956 -0.55587 -0.53891 Beta occ. eigenvalues -- -0.52012 -0.51300 -0.49616 -0.48180 -0.47741 Beta occ. eigenvalues -- -0.46369 -0.45130 -0.43553 -0.42613 -0.41083 Beta occ. eigenvalues -- -0.40341 -0.33868 Beta virt. eigenvalues -- -0.02341 0.02809 0.03534 0.03726 0.04193 Beta virt. eigenvalues -- 0.05289 0.05533 0.05613 0.05981 0.06856 Beta virt. eigenvalues -- 0.07514 0.08044 0.08177 0.08672 0.10194 Beta virt. eigenvalues -- 0.10990 0.11166 0.11737 0.12317 0.12691 Beta virt. eigenvalues -- 0.12857 0.13241 0.13426 0.14091 0.14341 Beta virt. eigenvalues -- 0.14691 0.14876 0.15357 0.15834 0.16522 Beta virt. eigenvalues -- 0.16934 0.17124 0.17866 0.18646 0.19021 Beta virt. eigenvalues -- 0.19422 0.20041 0.20580 0.21933 0.22404 Beta virt. eigenvalues -- 0.22608 0.22751 0.23219 0.23875 0.24948 Beta virt. eigenvalues -- 0.25135 0.25986 0.26378 0.26537 0.26660 Beta virt. eigenvalues -- 0.27192 0.27932 0.28499 0.29088 0.29787 Beta virt. eigenvalues -- 0.29958 0.30793 0.31428 0.31968 0.32151 Beta virt. eigenvalues -- 0.32650 0.33239 0.33757 0.33899 0.34797 Beta virt. eigenvalues -- 0.34945 0.35589 0.35848 0.36397 0.36687 Beta virt. eigenvalues -- 0.36954 0.37856 0.38239 0.38893 0.39101 Beta virt. eigenvalues -- 0.39178 0.39838 0.39940 0.40375 0.40684 Beta virt. eigenvalues -- 0.41283 0.41460 0.42109 0.42508 0.42970 Beta virt. eigenvalues -- 0.43413 0.43539 0.44596 0.45059 0.45872 Beta virt. eigenvalues -- 0.46312 0.46794 0.47135 0.47734 0.47997 Beta virt. eigenvalues -- 0.48258 0.48886 0.49508 0.50044 0.50545 Beta virt. eigenvalues -- 0.50906 0.51276 0.52124 0.52373 0.53538 Beta virt. eigenvalues -- 0.53650 0.54410 0.54707 0.54850 0.55575 Beta virt. eigenvalues -- 0.55982 0.56505 0.57242 0.57928 0.58178 Beta virt. eigenvalues -- 0.58458 0.59287 0.59999 0.60555 0.61281 Beta virt. eigenvalues -- 0.62105 0.62559 0.62693 0.63140 0.63374 Beta virt. eigenvalues -- 0.64797 0.65124 0.66120 0.66571 0.67986 Beta virt. eigenvalues -- 0.68494 0.68890 0.69398 0.70209 0.71042 Beta virt. eigenvalues -- 0.71164 0.72847 0.73252 0.74101 0.74337 Beta virt. eigenvalues -- 0.75478 0.76298 0.76661 0.77910 0.78806 Beta virt. eigenvalues -- 0.79129 0.79224 0.80113 0.81056 0.81239 Beta virt. eigenvalues -- 0.81487 0.81918 0.82345 0.83432 0.84080 Beta virt. eigenvalues -- 0.84573 0.85192 0.85805 0.86421 0.87143 Beta virt. eigenvalues -- 0.87178 0.88063 0.88732 0.89559 0.89912 Beta virt. eigenvalues -- 0.90686 0.90827 0.91830 0.92501 0.92979 Beta virt. eigenvalues -- 0.93423 0.93581 0.94937 0.95348 0.95767 Beta virt. eigenvalues -- 0.96493 0.97084 0.97540 0.98460 0.98923 Beta virt. eigenvalues -- 0.99558 1.00394 1.01200 1.01585 1.02022 Beta virt. eigenvalues -- 1.02474 1.03872 1.04089 1.04323 1.05954 Beta virt. eigenvalues -- 1.06152 1.07177 1.07646 1.08441 1.09366 Beta virt. eigenvalues -- 1.10044 1.10497 1.10778 1.11253 1.12982 Beta virt. eigenvalues -- 1.13206 1.14010 1.14374 1.15467 1.16105 Beta virt. eigenvalues -- 1.16312 1.16953 1.17267 1.18656 1.18995 Beta virt. eigenvalues -- 1.20123 1.20948 1.21813 1.21984 1.23206 Beta virt. eigenvalues -- 1.23747 1.25107 1.25823 1.26202 1.26820 Beta virt. eigenvalues -- 1.28299 1.29112 1.30074 1.30931 1.31634 Beta virt. eigenvalues -- 1.32398 1.32926 1.33140 1.34159 1.35104 Beta virt. eigenvalues -- 1.35671 1.36704 1.37304 1.38367 1.38754 Beta virt. eigenvalues -- 1.39869 1.40212 1.41146 1.42020 1.43523 Beta virt. eigenvalues -- 1.43879 1.44602 1.45202 1.45879 1.46423 Beta virt. eigenvalues -- 1.47814 1.48042 1.49291 1.50008 1.50537 Beta virt. eigenvalues -- 1.51061 1.51734 1.52416 1.53324 1.53902 Beta virt. eigenvalues -- 1.55050 1.55197 1.55972 1.56719 1.57468 Beta virt. eigenvalues -- 1.57915 1.58328 1.58915 1.59718 1.60532 Beta virt. eigenvalues -- 1.61472 1.62216 1.62631 1.62985 1.64539 Beta virt. eigenvalues -- 1.64771 1.66020 1.66844 1.67036 1.67232 Beta virt. eigenvalues -- 1.67906 1.68491 1.68844 1.69706 1.71860 Beta virt. eigenvalues -- 1.71985 1.72742 1.73401 1.73902 1.75405 Beta virt. eigenvalues -- 1.75777 1.76788 1.77979 1.78525 1.78976 Beta virt. eigenvalues -- 1.79603 1.79859 1.80394 1.81853 1.82588 Beta virt. eigenvalues -- 1.83113 1.84915 1.85221 1.86049 1.86673 Beta virt. eigenvalues -- 1.88061 1.88812 1.89794 1.90553 1.90599 Beta virt. eigenvalues -- 1.91173 1.92168 1.93903 1.94296 1.96232 Beta virt. eigenvalues -- 1.96552 1.97057 1.98189 1.98651 1.99797 Beta virt. eigenvalues -- 2.00754 2.00904 2.01919 2.03237 2.04324 Beta virt. eigenvalues -- 2.05606 2.06082 2.08575 2.09785 2.10246 Beta virt. eigenvalues -- 2.11650 2.12362 2.13637 2.14823 2.15789 Beta virt. eigenvalues -- 2.16454 2.17140 2.18032 2.18456 2.19056 Beta virt. eigenvalues -- 2.20914 2.22968 2.23549 2.24269 2.25363 Beta virt. eigenvalues -- 2.25873 2.27771 2.28219 2.28538 2.29989 Beta virt. eigenvalues -- 2.30263 2.31705 2.32997 2.33099 2.34456 Beta virt. eigenvalues -- 2.34767 2.36496 2.37744 2.38477 2.39157 Beta virt. eigenvalues -- 2.40668 2.42060 2.43032 2.45709 2.46384 Beta virt. eigenvalues -- 2.47952 2.50852 2.51285 2.52001 2.55647 Beta virt. eigenvalues -- 2.56065 2.58418 2.60403 2.61885 2.63566 Beta virt. eigenvalues -- 2.65318 2.70093 2.71674 2.74807 2.75901 Beta virt. eigenvalues -- 2.78104 2.79920 2.81441 2.83762 2.93577 Beta virt. eigenvalues -- 2.95770 2.96588 3.01343 3.01990 3.05457 Beta virt. eigenvalues -- 3.07024 3.11338 3.13520 3.16891 3.19430 Beta virt. eigenvalues -- 3.20413 3.23526 3.24690 3.26085 3.27319 Beta virt. eigenvalues -- 3.29884 3.30138 3.31958 3.33719 3.34179 Beta virt. eigenvalues -- 3.35660 3.36989 3.38614 3.40289 3.41034 Beta virt. eigenvalues -- 3.42620 3.44142 3.45611 3.46565 3.47132 Beta virt. eigenvalues -- 3.49045 3.49749 3.51187 3.52283 3.52509 Beta virt. eigenvalues -- 3.53637 3.54382 3.56068 3.56725 3.57308 Beta virt. eigenvalues -- 3.59225 3.60030 3.60531 3.61794 3.62335 Beta virt. eigenvalues -- 3.63146 3.64359 3.65367 3.67254 3.67783 Beta virt. eigenvalues -- 3.68397 3.69441 3.70036 3.71202 3.72005 Beta virt. eigenvalues -- 3.73492 3.74440 3.75567 3.77188 3.78534 Beta virt. eigenvalues -- 3.79556 3.80425 3.81162 3.82360 3.83499 Beta virt. eigenvalues -- 3.84081 3.85430 3.86048 3.86466 3.88261 Beta virt. eigenvalues -- 3.89531 3.90974 3.92249 3.93774 3.94361 Beta virt. eigenvalues -- 3.95598 3.97283 3.99543 4.00064 4.00980 Beta virt. eigenvalues -- 4.01972 4.02572 4.04741 4.05437 4.06141 Beta virt. eigenvalues -- 4.07286 4.08971 4.09287 4.09607 4.11604 Beta virt. eigenvalues -- 4.12376 4.12728 4.13695 4.15425 4.16249 Beta virt. eigenvalues -- 4.17267 4.19206 4.21945 4.24019 4.25149 Beta virt. eigenvalues -- 4.26795 4.28428 4.30675 4.31599 4.33238 Beta virt. eigenvalues -- 4.34666 4.37756 4.38958 4.39550 4.41830 Beta virt. eigenvalues -- 4.43773 4.44256 4.45732 4.48190 4.50374 Beta virt. eigenvalues -- 4.52348 4.52826 4.54402 4.55613 4.56649 Beta virt. eigenvalues -- 4.58831 4.59506 4.59930 4.60436 4.62893 Beta virt. eigenvalues -- 4.63734 4.64629 4.66681 4.67961 4.69374 Beta virt. eigenvalues -- 4.69842 4.71518 4.73435 4.74132 4.74606 Beta virt. eigenvalues -- 4.76477 4.78763 4.79221 4.79970 4.82451 Beta virt. eigenvalues -- 4.84318 4.85078 4.86407 4.87983 4.91282 Beta virt. eigenvalues -- 4.92241 4.93471 4.96372 4.97428 4.98352 Beta virt. eigenvalues -- 5.00199 5.02394 5.03665 5.05289 5.06703 Beta virt. eigenvalues -- 5.07736 5.09416 5.10420 5.11710 5.13359 Beta virt. eigenvalues -- 5.14513 5.15519 5.16546 5.18473 5.19206 Beta virt. eigenvalues -- 5.21262 5.23124 5.23448 5.25482 5.26637 Beta virt. eigenvalues -- 5.27587 5.28138 5.31281 5.31632 5.32585 Beta virt. eigenvalues -- 5.35371 5.37371 5.37907 5.43152 5.43450 Beta virt. eigenvalues -- 5.44120 5.46182 5.47355 5.49136 5.50496 Beta virt. eigenvalues -- 5.52264 5.54150 5.56931 5.59206 5.61365 Beta virt. eigenvalues -- 5.63323 5.66645 5.67407 5.69931 5.75786 Beta virt. eigenvalues -- 5.80268 5.82605 5.83525 5.84616 5.88550 Beta virt. eigenvalues -- 5.89389 5.92786 5.96677 5.97875 5.99499 Beta virt. eigenvalues -- 6.00166 6.02022 6.03378 6.05907 6.07598 Beta virt. eigenvalues -- 6.08052 6.10120 6.11273 6.14695 6.29921 Beta virt. eigenvalues -- 6.31056 6.32731 6.33960 6.37218 6.45230 Beta virt. eigenvalues -- 6.49093 6.54269 6.56381 6.61628 6.62326 Beta virt. eigenvalues -- 6.64817 6.66523 6.68977 6.71892 6.73076 Beta virt. eigenvalues -- 6.75217 6.77994 6.82632 6.90063 6.90900 Beta virt. eigenvalues -- 6.97252 7.08773 7.12383 7.23121 7.27497 Beta virt. eigenvalues -- 7.31043 7.39760 7.46430 7.55127 7.85099 Beta virt. eigenvalues -- 8.03928 8.43283 13.75275 16.03565 17.25360 Beta virt. eigenvalues -- 17.61835 17.92553 18.01325 18.59425 19.68816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.406331 0.483329 0.002635 -0.009712 -0.064311 -0.029241 2 C 0.483329 7.293251 0.471609 0.463800 -0.507707 -0.198932 3 H 0.002635 0.471609 0.374396 0.015019 0.002920 -0.021791 4 H -0.009712 0.463800 0.015019 0.371891 -0.050350 0.000320 5 C -0.064311 -0.507707 0.002920 -0.050350 6.880911 -0.658404 6 C -0.029241 -0.198932 -0.021791 0.000320 -0.658404 6.570068 7 H -0.013751 -0.055891 -0.015492 0.000938 -0.115617 0.483585 8 H -0.023495 -0.145451 -0.012768 -0.008055 -0.241718 0.494444 9 C 0.007483 0.020182 0.005879 0.000540 0.143157 -0.050117 10 H -0.000095 -0.002937 -0.000185 -0.000321 0.010899 0.005456 11 H 0.001178 0.013246 0.001619 0.000558 0.013618 -0.132332 12 C -0.001857 0.002717 0.002430 0.001970 -0.020553 0.099646 13 H -0.000489 -0.000623 0.000013 0.000061 0.000111 -0.003895 14 H -0.001130 -0.001405 0.000837 0.000689 0.021021 -0.026230 15 H 0.000001 0.000199 -0.000029 0.000029 -0.006683 0.003935 16 C 0.006938 -0.209014 -0.047812 -0.062619 -0.914961 0.046889 17 H -0.002083 -0.041271 -0.010561 -0.003821 0.049003 0.020010 18 H 0.002125 0.027735 0.001648 -0.002419 -0.117363 -0.073644 19 H -0.001089 -0.070741 -0.007614 -0.010629 -0.173220 0.030763 20 O 0.022665 0.009440 -0.011321 -0.010735 -0.363884 0.107903 21 O 0.005048 0.048000 -0.000787 -0.004938 -0.229550 0.006630 7 8 9 10 11 12 1 H -0.013751 -0.023495 0.007483 -0.000095 0.001178 -0.001857 2 C -0.055891 -0.145451 0.020182 -0.002937 0.013246 0.002717 3 H -0.015492 -0.012768 0.005879 -0.000185 0.001619 0.002430 4 H 0.000938 -0.008055 0.000540 -0.000321 0.000558 0.001970 5 C -0.115617 -0.241718 0.143157 0.010899 0.013618 -0.020553 6 C 0.483585 0.494444 -0.050117 0.005456 -0.132332 0.099646 7 H 0.535200 0.020335 -0.161821 0.002363 -0.037817 0.014030 8 H 0.020335 0.562314 -0.048262 0.004827 -0.034656 -0.023653 9 C -0.161821 -0.048262 5.712293 0.443990 0.489320 -0.049070 10 H 0.002363 0.004827 0.443990 0.405467 -0.029970 0.021577 11 H -0.037817 -0.034656 0.489320 -0.029970 0.576764 -0.109665 12 C 0.014030 -0.023653 -0.049070 0.021577 -0.109665 5.888183 13 H 0.002707 0.004885 0.019374 0.004876 -0.015381 0.405981 14 H -0.000023 -0.006465 -0.000879 0.003480 0.002123 0.326673 15 H 0.000942 0.001229 -0.033054 -0.003540 -0.008753 0.457177 16 C 0.047127 0.086578 -0.065839 -0.001414 -0.004197 -0.039729 17 H 0.001453 0.009066 -0.002205 -0.002255 -0.001630 -0.001740 18 H -0.002417 0.003267 -0.004229 -0.009003 -0.000080 -0.005046 19 H 0.003874 0.007372 0.002923 0.003955 -0.000704 -0.002656 20 O 0.011272 0.018689 -0.004400 -0.000217 -0.001308 -0.024485 21 O -0.003981 -0.008420 -0.003987 -0.000708 -0.000193 0.008207 13 14 15 16 17 18 1 H -0.000489 -0.001130 0.000001 0.006938 -0.002083 0.002125 2 C -0.000623 -0.001405 0.000199 -0.209014 -0.041271 0.027735 3 H 0.000013 0.000837 -0.000029 -0.047812 -0.010561 0.001648 4 H 0.000061 0.000689 0.000029 -0.062619 -0.003821 -0.002419 5 C 0.000111 0.021021 -0.006683 -0.914961 0.049003 -0.117363 6 C -0.003895 -0.026230 0.003935 0.046889 0.020010 -0.073644 7 H 0.002707 -0.000023 0.000942 0.047127 0.001453 -0.002417 8 H 0.004885 -0.006465 0.001229 0.086578 0.009066 0.003267 9 C 0.019374 -0.000879 -0.033054 -0.065839 -0.002205 -0.004229 10 H 0.004876 0.003480 -0.003540 -0.001414 -0.002255 -0.009003 11 H -0.015381 0.002123 -0.008753 -0.004197 -0.001630 -0.000080 12 C 0.405981 0.326673 0.457177 -0.039729 -0.001740 -0.005046 13 H 0.350494 0.005346 0.007902 -0.001776 0.000093 -0.000924 14 H 0.005346 0.389267 -0.020511 -0.026065 -0.002080 0.008735 15 H 0.007902 -0.020511 0.374690 0.004873 0.000132 0.000542 16 C -0.001776 -0.026065 0.004873 7.039116 0.328650 0.416480 17 H 0.000093 -0.002080 0.000132 0.328650 0.364779 -0.040945 18 H -0.000924 0.008735 0.000542 0.416480 -0.040945 0.496244 19 H -0.000176 -0.003707 0.000079 0.588278 0.012460 -0.031773 20 O 0.002944 -0.027187 0.000484 0.144921 0.001469 0.009763 21 O -0.000913 0.019072 -0.000228 0.014741 -0.000049 0.015046 19 20 21 1 H -0.001089 0.022665 0.005048 2 C -0.070741 0.009440 0.048000 3 H -0.007614 -0.011321 -0.000787 4 H -0.010629 -0.010735 -0.004938 5 C -0.173220 -0.363884 -0.229550 6 C 0.030763 0.107903 0.006630 7 H 0.003874 0.011272 -0.003981 8 H 0.007372 0.018689 -0.008420 9 C 0.002923 -0.004400 -0.003987 10 H 0.003955 -0.000217 -0.000708 11 H -0.000704 -0.001308 -0.000193 12 C -0.002656 -0.024485 0.008207 13 H -0.000176 0.002944 -0.000913 14 H -0.003707 -0.027187 0.019072 15 H 0.000079 0.000484 -0.000228 16 C 0.588278 0.144921 0.014741 17 H 0.012460 0.001469 -0.000049 18 H -0.031773 0.009763 0.015046 19 H 0.436313 0.009352 0.021942 20 O 0.009352 8.692860 -0.327696 21 O 0.021942 -0.327696 8.930533 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002455 -0.013535 0.000255 -0.000704 -0.001306 0.009028 2 C -0.013535 -0.006413 0.014089 -0.006377 0.047153 -0.033914 3 H 0.000255 0.014089 -0.001766 0.001782 -0.006364 -0.003476 4 H -0.000704 -0.006377 0.001782 -0.005005 0.004042 -0.001646 5 C -0.001306 0.047153 -0.006364 0.004042 -0.001513 -0.084112 6 C 0.009028 -0.033914 -0.003476 -0.001646 -0.084112 0.108175 7 H 0.000950 0.000426 -0.000310 -0.000136 -0.000775 -0.007838 8 H 0.001976 0.004741 -0.001067 0.000650 -0.026872 0.014929 9 C -0.000814 -0.003218 0.000350 -0.000106 -0.007321 -0.001979 10 H -0.000095 -0.000553 0.000056 -0.000096 -0.002575 -0.000267 11 H -0.000097 -0.000319 0.000223 -0.000106 0.006076 -0.003587 12 C -0.000010 -0.001063 -0.000003 -0.000124 -0.004389 0.002129 13 H -0.000037 -0.000607 -0.000069 0.000036 -0.003857 0.000943 14 H -0.000038 0.000664 0.000057 -0.000010 -0.001904 0.000109 15 H 0.000012 -0.000024 -0.000005 0.000008 0.000670 -0.000904 16 C 0.002652 0.033561 -0.003299 0.005711 0.035927 -0.006711 17 H -0.000004 -0.007790 0.000448 -0.000678 -0.007534 0.005760 18 H 0.000302 0.008628 -0.000070 0.000687 0.006044 -0.004215 19 H 0.000255 -0.000218 -0.000930 0.000737 0.001273 0.002604 20 O 0.003252 -0.044594 0.000703 -0.005001 0.050577 0.013567 21 O -0.004221 0.008527 0.001238 0.002740 -0.006410 0.002929 7 8 9 10 11 12 1 H 0.000950 0.001976 -0.000814 -0.000095 -0.000097 -0.000010 2 C 0.000426 0.004741 -0.003218 -0.000553 -0.000319 -0.001063 3 H -0.000310 -0.001067 0.000350 0.000056 0.000223 -0.000003 4 H -0.000136 0.000650 -0.000106 -0.000096 -0.000106 -0.000124 5 C -0.000775 -0.026872 -0.007321 -0.002575 0.006076 -0.004389 6 C -0.007838 0.014929 -0.001979 -0.000267 -0.003587 0.002129 7 H 0.008467 -0.002276 -0.003671 0.001120 0.002854 -0.000373 8 H -0.002276 0.005823 0.009849 0.000595 -0.004845 0.000039 9 C -0.003671 0.009849 0.016094 -0.002218 -0.011063 0.000150 10 H 0.001120 0.000595 -0.002218 0.001099 0.000784 -0.000669 11 H 0.002854 -0.004845 -0.011063 0.000784 0.008372 0.001560 12 C -0.000373 0.000039 0.000150 -0.000669 0.001560 -0.001610 13 H -0.000107 0.002067 0.002434 -0.000407 -0.001729 -0.001591 14 H -0.000212 0.000224 -0.000323 -0.000681 0.001182 0.000935 15 H -0.000126 0.000028 0.001795 0.000251 -0.000844 -0.001321 16 C 0.001509 -0.006001 0.002732 0.002950 0.000835 0.003705 17 H -0.000686 0.000948 -0.000990 -0.000455 -0.000375 -0.000295 18 H 0.000295 -0.000798 0.001034 0.000664 0.000258 0.000977 19 H 0.000245 -0.000124 -0.000287 0.000271 0.000015 0.000255 20 O 0.001625 0.000018 -0.004310 0.000576 0.001222 0.000319 21 O -0.000955 0.000246 0.000470 -0.000091 -0.000232 0.001356 13 14 15 16 17 18 1 H -0.000037 -0.000038 0.000012 0.002652 -0.000004 0.000302 2 C -0.000607 0.000664 -0.000024 0.033561 -0.007790 0.008628 3 H -0.000069 0.000057 -0.000005 -0.003299 0.000448 -0.000070 4 H 0.000036 -0.000010 0.000008 0.005711 -0.000678 0.000687 5 C -0.003857 -0.001904 0.000670 0.035927 -0.007534 0.006044 6 C 0.000943 0.000109 -0.000904 -0.006711 0.005760 -0.004215 7 H -0.000107 -0.000212 -0.000126 0.001509 -0.000686 0.000295 8 H 0.002067 0.000224 0.000028 -0.006001 0.000948 -0.000798 9 C 0.002434 -0.000323 0.001795 0.002732 -0.000990 0.001034 10 H -0.000407 -0.000681 0.000251 0.002950 -0.000455 0.000664 11 H -0.001729 0.001182 -0.000844 0.000835 -0.000375 0.000258 12 C -0.001591 0.000935 -0.001321 0.003705 -0.000295 0.000977 13 H 0.003051 -0.001679 0.000938 0.001042 0.000061 0.000229 14 H -0.001679 -0.001342 0.000240 0.000837 0.000117 0.000062 15 H 0.000938 0.000240 0.000764 -0.000521 0.000026 -0.000235 16 C 0.001042 0.000837 -0.000521 -0.047310 0.009974 -0.009494 17 H 0.000061 0.000117 0.000026 0.009974 -0.004412 0.002032 18 H 0.000229 0.000062 -0.000235 -0.009494 0.002032 -0.000155 19 H 0.000023 -0.000023 -0.000007 -0.006344 0.003843 -0.003267 20 O -0.001344 0.002973 -0.000930 -0.015275 -0.002086 0.001082 21 O 0.000655 -0.000384 0.000104 -0.007710 0.002529 -0.004382 19 20 21 1 H 0.000255 0.003252 -0.004221 2 C -0.000218 -0.044594 0.008527 3 H -0.000930 0.000703 0.001238 4 H 0.000737 -0.005001 0.002740 5 C 0.001273 0.050577 -0.006410 6 C 0.002604 0.013567 0.002929 7 H 0.000245 0.001625 -0.000955 8 H -0.000124 0.000018 0.000246 9 C -0.000287 -0.004310 0.000470 10 H 0.000271 0.000576 -0.000091 11 H 0.000015 0.001222 -0.000232 12 C 0.000255 0.000319 0.001356 13 H 0.000023 -0.001344 0.000655 14 H -0.000023 0.002973 -0.000384 15 H -0.000007 -0.000930 0.000104 16 C -0.006344 -0.015275 -0.007710 17 H 0.003843 -0.002086 0.002529 18 H -0.003267 0.001082 -0.004382 19 H -0.000484 -0.002705 0.002288 20 O -0.002705 0.467945 -0.173903 21 O 0.002288 -0.173903 0.879175 Mulliken charges and spin densities: 1 2 1 H 0.209519 0.000277 2 C -1.599536 -0.000836 3 H 0.249355 0.001840 4 H 0.307784 -0.003596 5 C 2.342684 -0.003169 6 C -0.675063 0.011524 7 H 0.282985 0.000026 8 H 0.339938 0.000148 9 C -0.421276 -0.001393 10 H 0.143757 0.000260 11 H 0.278259 0.000182 12 C -0.950136 -0.000022 13 H 0.219390 0.000049 14 H 0.338440 0.000804 15 H 0.220582 -0.000079 16 C -1.351164 -0.001230 17 H 0.321525 0.000433 18 H 0.306258 -0.000320 19 H 0.184997 -0.002579 20 O -0.260529 0.293710 21 O -0.487768 0.703969 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.832877 -0.002314 5 C 2.342684 -0.003169 6 C -0.052140 0.011698 9 C 0.000740 -0.000951 12 C -0.171724 0.000753 16 C -0.538384 -0.003696 20 O -0.260529 0.293710 21 O -0.487768 0.703969 APT charges: 1 1 H -0.001203 2 C -0.027334 3 H 0.010347 4 H 0.012625 5 C 0.437383 6 C 0.043299 7 H -0.026903 8 H -0.019195 9 C 0.110396 10 H -0.034627 11 H -0.046557 12 C 0.044257 13 H -0.012648 14 H -0.002953 15 H -0.027647 16 C -0.041866 17 H 0.014072 18 H 0.003667 19 H 0.017884 20 O -0.325334 21 O -0.127662 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.005566 5 C 0.437383 6 C -0.002799 9 C 0.029212 12 C 0.001009 16 C -0.006243 20 O -0.325334 21 O -0.127662 Electronic spatial extent (au): = 1085.3499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0055 Y= -2.7369 Z= 0.4629 Tot= 2.9522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5554 YY= -53.8548 ZZ= -49.8443 XY= -3.2231 XZ= 0.3553 YZ= 0.8524 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1961 YY= -2.1033 ZZ= 1.9072 XY= -3.2231 XZ= 0.3553 YZ= 0.8524 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0848 YYY= -0.5313 ZZZ= -3.2856 XYY= -1.8751 XXY= -1.9026 XXZ= -0.8156 XZZ= 3.0689 YZZ= 2.8103 YYZ= 1.5924 XYZ= 0.1953 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -810.2195 YYYY= -387.5501 ZZZZ= -238.5485 XXXY= 8.2841 XXXZ= -0.9793 YYYX= 2.1269 YYYZ= -2.1013 ZZZX= -1.5793 ZZZY= -1.8889 XXYY= -210.2676 XXZZ= -174.9148 YYZZ= -103.5333 XXYZ= 1.8153 YYXZ= 2.0045 ZZXY= 3.8540 N-N= 4.194671917574D+02 E-N=-1.741032054014D+03 KE= 3.844830622220D+02 Exact polarizability: 90.800 1.595 84.246 0.591 1.046 75.987 Approx polarizability: 89.852 4.777 90.883 2.174 0.718 84.716 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00022 -0.98287 -0.35071 -0.32785 2 C(13) 0.00400 4.49886 1.60530 1.50066 3 H(1) -0.00029 -1.28843 -0.45975 -0.42978 4 H(1) -0.00020 -0.87837 -0.31343 -0.29299 5 C(13) -0.00948 -10.65686 -3.80263 -3.55475 6 C(13) -0.00090 -1.01484 -0.36212 -0.33851 7 H(1) -0.00042 -1.86640 -0.66598 -0.62256 8 H(1) -0.00014 -0.64228 -0.22918 -0.21424 9 C(13) -0.00018 -0.20060 -0.07158 -0.06691 10 H(1) 0.00007 0.31532 0.11251 0.10518 11 H(1) 0.00000 -0.01372 -0.00490 -0.00458 12 C(13) 0.00103 1.15710 0.41288 0.38597 13 H(1) -0.00003 -0.11758 -0.04196 -0.03922 14 H(1) 0.00019 0.85743 0.30595 0.28601 15 H(1) 0.00018 0.81980 0.29253 0.27346 16 C(13) 0.00236 2.65438 0.94715 0.88540 17 H(1) -0.00047 -2.10104 -0.74970 -0.70083 18 H(1) -0.00024 -1.08428 -0.38690 -0.36168 19 H(1) -0.00008 -0.34643 -0.12361 -0.11556 20 O(17) 0.04028 -24.42030 -8.71377 -8.14574 21 O(17) 0.04009 -24.30057 -8.67105 -8.10580 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004355 0.005459 -0.001104 2 Atom 0.012004 0.004259 -0.016263 3 Atom -0.002595 0.006222 -0.003627 4 Atom -0.000911 0.009937 -0.009026 5 Atom -0.006206 0.012830 -0.006624 6 Atom -0.000629 0.004573 -0.003943 7 Atom -0.001007 0.003390 -0.002384 8 Atom 0.000390 0.002037 -0.002427 9 Atom 0.002994 -0.000357 -0.002637 10 Atom 0.001521 -0.000237 -0.001284 11 Atom 0.001515 -0.000140 -0.001376 12 Atom 0.007168 -0.003678 -0.003490 13 Atom 0.005421 -0.003084 -0.002337 14 Atom 0.009712 -0.005217 -0.004495 15 Atom 0.002892 -0.001509 -0.001382 16 Atom -0.011555 -0.003955 0.015510 17 Atom -0.003126 0.002852 0.000273 18 Atom -0.001898 -0.003019 0.004917 19 Atom -0.006282 0.000566 0.005716 20 Atom -0.104358 -0.550597 0.654955 21 Atom -0.139570 -1.052733 1.192304 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003165 -0.001929 0.006014 2 Atom -0.013810 -0.002862 0.002123 3 Atom -0.001433 -0.000066 -0.001192 4 Atom -0.009228 0.000961 0.000404 5 Atom 0.004182 -0.001202 -0.005348 6 Atom 0.006460 0.000814 0.000723 7 Atom 0.002992 0.000058 0.000345 8 Atom 0.006214 0.003572 0.004526 9 Atom 0.003795 -0.000573 -0.000561 10 Atom 0.002536 -0.001546 -0.001147 11 Atom 0.001919 0.000102 0.000087 12 Atom 0.001414 0.000319 0.000266 13 Atom 0.000041 0.002194 0.000040 14 Atom -0.001294 -0.003902 0.000915 15 Atom 0.000198 -0.000590 0.000032 16 Atom 0.003228 0.003010 -0.008843 17 Atom 0.001537 -0.000753 -0.004232 18 Atom 0.003034 -0.006136 -0.005133 19 Atom -0.000236 0.001786 -0.010267 20 Atom -0.442042 -1.082073 0.581420 21 Atom -0.785981 -1.912915 1.064922 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0053 -2.836 -1.012 -0.946 0.9661 0.1813 0.1836 1 H(1) Bbb -0.0047 -2.492 -0.889 -0.831 -0.0631 -0.5240 0.8494 Bcc 0.0100 5.328 1.901 1.777 -0.2502 0.8322 0.4948 Baa -0.0166 -2.226 -0.794 -0.743 0.0745 -0.0520 0.9959 2 C(13) Bbb -0.0062 -0.833 -0.297 -0.278 0.6038 0.7971 -0.0036 Bcc 0.0228 3.059 1.092 1.021 0.7937 -0.6016 -0.0908 Baa -0.0038 -2.040 -0.728 -0.680 0.2220 0.1461 0.9640 3 H(1) Bbb -0.0028 -1.473 -0.525 -0.491 0.9630 0.1218 -0.2403 Bcc 0.0066 3.512 1.253 1.172 -0.1525 0.9818 -0.1136 Baa -0.0094 -4.996 -1.783 -1.667 -0.2715 -0.1497 0.9507 4 H(1) Bbb -0.0059 -3.123 -1.114 -1.042 0.8243 0.4738 0.3100 Bcc 0.0152 8.119 2.897 2.708 -0.4968 0.8678 -0.0052 Baa -0.0080 -1.075 -0.384 -0.359 0.1283 0.2222 0.9665 5 C(13) Bbb -0.0071 -0.950 -0.339 -0.317 0.9713 -0.2248 -0.0772 Bcc 0.0151 2.025 0.723 0.676 0.2001 0.9487 -0.2447 Baa -0.0051 -0.679 -0.242 -0.227 0.8125 -0.5259 -0.2516 6 C(13) Bbb -0.0040 -0.531 -0.190 -0.177 0.1649 -0.2065 0.9644 Bcc 0.0090 1.211 0.432 0.404 0.5591 0.8251 0.0811 Baa -0.0026 -1.377 -0.491 -0.459 0.7643 -0.4117 0.4964 7 H(1) Bbb -0.0023 -1.248 -0.445 -0.416 -0.4614 0.1887 0.8669 Bcc 0.0049 2.625 0.937 0.876 0.4505 0.8916 0.0457 Baa -0.0053 -2.845 -1.015 -0.949 -0.3327 0.6811 -0.6522 8 H(1) Bbb -0.0048 -2.557 -0.913 -0.853 0.7334 -0.2479 -0.6329 Bcc 0.0101 5.402 1.928 1.802 0.5928 0.6889 0.4171 Baa -0.0029 -0.394 -0.141 -0.132 -0.4046 0.7179 0.5665 9 C(13) Bbb -0.0026 -0.349 -0.125 -0.117 0.3774 -0.4332 0.8185 Bcc 0.0055 0.744 0.265 0.248 0.8330 0.5449 -0.0957 Baa -0.0021 -1.099 -0.392 -0.366 -0.4109 0.8213 0.3959 10 H(1) Bbb -0.0020 -1.048 -0.374 -0.350 0.4965 -0.1627 0.8527 Bcc 0.0040 2.147 0.766 0.716 0.7647 0.5469 -0.3409 Baa -0.0014 -0.753 -0.269 -0.251 -0.4722 0.7449 -0.4714 11 H(1) Bbb -0.0014 -0.731 -0.261 -0.244 -0.2827 0.3785 0.8813 Bcc 0.0028 1.484 0.530 0.495 0.8349 0.5494 0.0319 Baa -0.0040 -0.532 -0.190 -0.178 -0.1014 0.8963 -0.4317 12 C(13) Bbb -0.0034 -0.456 -0.163 -0.152 -0.0840 0.4247 0.9014 Bcc 0.0074 0.988 0.352 0.329 0.9913 0.1277 0.0322 Baa -0.0031 -1.648 -0.588 -0.550 0.0359 0.9868 -0.1578 13 H(1) Bbb -0.0029 -1.552 -0.554 -0.518 -0.2520 0.1618 0.9541 Bcc 0.0060 3.201 1.142 1.068 0.9670 0.0055 0.2545 Baa -0.0060 -3.197 -1.141 -1.066 0.1298 -0.6588 0.7411 14 H(1) Bbb -0.0049 -2.592 -0.925 -0.865 0.2332 0.7467 0.6229 Bcc 0.0108 5.789 2.066 1.931 0.9637 -0.0919 -0.2506 Baa -0.0016 -0.829 -0.296 -0.277 -0.1073 0.8444 -0.5248 15 H(1) Bbb -0.0014 -0.760 -0.271 -0.254 0.0905 0.5340 0.8407 Bcc 0.0030 1.590 0.567 0.530 0.9901 0.0427 -0.1337 Baa -0.0141 -1.895 -0.676 -0.632 0.8542 -0.4681 -0.2265 16 C(13) Bbb -0.0049 -0.657 -0.234 -0.219 0.5171 0.8105 0.2750 Bcc 0.0190 2.552 0.911 0.851 0.0548 -0.3520 0.9344 Baa -0.0036 -1.899 -0.678 -0.634 0.9026 -0.3660 -0.2267 17 H(1) Bbb -0.0027 -1.456 -0.519 -0.486 0.3928 0.4845 0.7816 Bcc 0.0063 3.355 1.197 1.119 0.1762 0.7946 -0.5811 Baa -0.0055 -2.960 -1.056 -0.987 -0.4192 0.8879 0.1897 18 H(1) Bbb -0.0055 -2.938 -1.048 -0.980 0.7784 0.2440 0.5784 Bcc 0.0111 5.898 2.105 1.967 -0.4673 -0.3901 0.7934 Baa -0.0080 -4.253 -1.518 -1.419 -0.5003 0.6600 0.5604 19 H(1) Bbb -0.0059 -3.134 -1.118 -1.046 0.8624 0.4375 0.2547 Bcc 0.0138 7.388 2.636 2.464 0.0771 -0.6107 0.7881 Baa -0.8777 63.508 22.661 21.184 0.8333 0.2468 0.4947 20 O(17) Bbb -0.7851 56.812 20.272 18.950 -0.0358 0.9170 -0.3972 Bcc 1.6628 -120.320 -42.933 -40.134 -0.5517 0.3132 0.7730 Baa -1.5162 109.712 39.148 36.596 0.7582 0.5736 0.3100 21 O(17) Bbb -1.4694 106.321 37.938 35.465 -0.3472 0.7576 -0.5527 Bcc 2.9856 -216.033 -77.086 -72.061 -0.5519 0.3114 0.7736 --------------------------------------------------------------------------------- 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 --- -8.2298 0.0006 0.0007 0.0011 4.1027 12.0943 Low frequencies --- 88.5967 106.1197 134.5032 Diagonal vibrational polarizability: 5.6079434 3.1092113 2.3487899 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 -- 88.5859 106.1168 134.4974 Red. masses -- 3.1377 4.5593 2.4889 Frc consts -- 0.0145 0.0302 0.0265 IR Inten -- 0.9608 0.2517 0.3743 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.04 -0.12 0.07 -0.22 0.07 0.06 0.18 0.01 2 6 0.00 0.01 -0.12 0.03 -0.09 0.07 0.03 0.09 0.02 3 1 0.07 0.00 -0.16 0.04 -0.04 0.19 0.06 0.05 -0.08 4 1 0.00 0.03 -0.17 0.01 -0.03 0.04 0.00 0.10 0.09 5 6 0.02 -0.04 0.01 0.00 -0.04 -0.05 -0.02 -0.02 0.04 6 6 -0.01 -0.07 0.11 0.01 -0.05 -0.05 0.02 -0.07 0.03 7 1 -0.05 -0.06 0.27 -0.02 -0.05 -0.04 0.00 -0.07 0.13 8 1 -0.02 -0.23 0.08 0.02 -0.05 -0.05 0.08 -0.16 0.01 9 6 0.02 0.09 0.07 0.03 0.01 -0.04 -0.01 0.01 -0.09 10 1 0.03 0.30 0.13 -0.03 -0.15 -0.08 -0.17 -0.10 -0.12 11 1 -0.01 0.02 0.20 -0.02 0.17 -0.16 -0.02 0.15 -0.25 12 6 0.06 0.08 -0.21 0.20 0.08 0.18 0.15 0.07 0.03 13 1 0.11 -0.12 -0.27 0.29 0.25 0.24 0.45 0.23 0.09 14 1 0.07 0.16 -0.31 0.24 -0.08 0.33 0.06 -0.07 0.31 15 1 0.06 0.18 -0.28 0.20 0.12 0.16 0.07 0.10 -0.20 16 6 0.14 -0.08 0.00 -0.05 0.07 -0.05 -0.01 -0.07 0.05 17 1 0.14 -0.09 -0.01 -0.14 0.10 0.00 0.24 -0.11 0.02 18 1 0.18 -0.07 0.07 -0.02 0.15 -0.12 -0.15 -0.27 0.09 19 1 0.17 -0.12 -0.05 -0.05 0.02 -0.03 -0.09 0.15 0.04 20 8 -0.06 -0.04 0.02 0.04 -0.10 -0.21 -0.14 0.00 0.09 21 8 -0.16 0.05 0.12 -0.25 0.11 0.13 -0.02 -0.02 -0.16 4 5 6 A A A Frequencies -- 220.1066 229.0859 256.0410 Red. masses -- 1.4363 1.0476 1.1787 Frc consts -- 0.0410 0.0324 0.0455 IR Inten -- 0.2500 0.0643 0.3517 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.05 -0.04 -0.16 -0.29 0.01 0.18 0.45 -0.05 2 6 -0.05 -0.06 -0.04 0.00 0.02 -0.01 0.00 0.04 -0.03 3 1 -0.09 -0.06 -0.04 0.20 0.14 0.27 -0.23 -0.11 -0.40 4 1 0.00 -0.11 -0.08 -0.03 0.23 -0.29 0.02 -0.20 0.32 5 6 0.01 0.01 0.01 0.00 0.01 0.00 -0.01 0.02 -0.01 6 6 0.00 0.01 0.04 0.00 0.00 0.00 0.00 -0.03 0.02 7 1 0.00 0.01 0.07 0.02 0.00 0.01 0.02 -0.02 0.07 8 1 0.01 -0.02 0.03 0.00 -0.01 0.00 -0.05 -0.07 0.01 9 6 -0.05 -0.02 -0.04 0.00 -0.01 0.00 0.02 -0.02 0.05 10 1 -0.15 -0.07 -0.05 0.00 -0.01 0.00 0.04 0.02 0.06 11 1 0.01 -0.01 -0.15 0.01 -0.01 -0.01 0.00 -0.04 0.09 12 6 -0.07 -0.02 0.00 0.01 -0.01 0.00 0.04 -0.02 0.00 13 1 0.38 0.13 0.06 0.21 0.05 0.02 0.23 -0.02 0.00 14 1 -0.35 -0.06 0.40 -0.11 -0.02 0.17 -0.06 -0.02 0.12 15 1 -0.25 -0.12 -0.42 -0.07 -0.04 -0.19 -0.03 -0.02 -0.19 16 6 0.09 0.06 0.00 -0.01 -0.02 0.00 -0.06 0.03 -0.01 17 1 0.28 0.05 0.05 -0.43 0.04 -0.02 -0.34 0.07 -0.01 18 1 0.01 -0.05 0.03 0.22 0.29 -0.02 0.08 0.24 -0.07 19 1 0.05 0.23 -0.07 0.12 -0.39 0.05 0.02 -0.21 0.04 20 8 0.05 0.00 -0.02 -0.02 0.02 0.02 0.01 0.01 -0.02 21 8 0.02 0.01 0.05 0.01 -0.01 -0.02 0.02 -0.02 0.01 7 8 9 A A A Frequencies -- 267.5992 301.4345 320.0338 Red. masses -- 2.6547 1.6435 2.4708 Frc consts -- 0.1120 0.0880 0.1491 IR Inten -- 1.2607 0.2196 1.0986 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 0.09 0.08 0.09 -0.08 0.03 0.17 0.19 -0.03 2 6 0.10 -0.07 0.10 0.06 0.04 0.03 0.13 0.14 -0.02 3 1 -0.06 -0.13 -0.04 0.19 0.10 0.15 0.33 0.13 -0.07 4 1 0.09 -0.19 0.33 -0.01 0.19 -0.02 0.02 0.32 0.02 5 6 0.07 -0.05 0.03 -0.01 -0.01 -0.05 0.02 -0.03 -0.02 6 6 0.04 0.08 -0.03 -0.02 0.02 -0.03 -0.01 -0.08 0.07 7 1 -0.06 0.07 -0.13 -0.03 0.01 -0.09 -0.07 -0.07 0.36 8 1 0.07 0.18 -0.01 -0.12 0.08 -0.01 0.03 -0.37 0.01 9 6 0.03 0.10 -0.02 0.05 0.03 0.14 -0.07 0.07 -0.06 10 1 0.06 0.09 -0.02 0.20 0.15 0.17 -0.19 0.01 -0.08 11 1 0.06 0.04 0.00 0.00 -0.04 0.32 -0.03 0.10 -0.17 12 6 -0.16 0.06 0.02 -0.01 0.01 -0.01 -0.13 0.07 0.05 13 1 -0.10 0.14 0.05 0.27 -0.04 -0.02 -0.30 0.16 0.08 14 1 -0.34 0.14 0.16 -0.21 0.08 0.15 -0.11 0.08 0.02 15 1 -0.24 -0.14 -0.09 -0.13 -0.04 -0.30 -0.10 -0.03 0.21 16 6 0.07 -0.14 0.03 -0.11 -0.06 -0.06 0.00 0.03 -0.03 17 1 -0.13 -0.14 -0.05 0.16 -0.12 -0.12 -0.05 0.05 0.01 18 1 0.19 -0.01 0.08 -0.31 -0.31 -0.07 0.01 0.07 -0.08 19 1 0.15 -0.35 0.07 -0.24 0.20 0.01 0.00 0.01 -0.01 20 8 -0.02 -0.07 -0.01 0.02 -0.01 -0.04 0.04 -0.07 -0.07 21 8 -0.09 0.09 -0.11 0.01 -0.03 0.01 0.02 -0.12 0.06 10 11 12 A A A Frequencies -- 364.2976 395.4451 419.7019 Red. masses -- 3.0246 2.3650 2.3229 Frc consts -- 0.2365 0.2179 0.2411 IR Inten -- 3.6086 0.3661 1.4219 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.01 0.01 0.24 0.06 0.14 -0.24 0.27 -0.08 2 6 0.04 0.00 0.02 0.00 0.09 0.15 -0.02 0.10 -0.08 3 1 0.04 -0.01 0.00 0.01 0.11 0.20 0.23 0.05 -0.25 4 1 0.01 0.01 0.09 -0.10 0.17 0.33 -0.04 0.22 -0.21 5 6 -0.01 -0.06 -0.03 -0.09 0.04 -0.03 0.00 -0.05 0.13 6 6 0.01 0.03 -0.14 -0.11 0.03 -0.03 -0.01 0.10 -0.01 7 1 -0.06 0.01 -0.39 -0.05 0.02 -0.16 -0.03 0.07 -0.41 8 1 0.02 0.29 -0.08 -0.16 0.15 0.00 0.04 0.50 0.08 9 6 0.08 0.04 0.00 -0.13 -0.06 0.02 -0.03 -0.02 0.01 10 1 0.24 0.08 0.01 -0.11 -0.06 0.02 -0.06 -0.05 0.00 11 1 0.02 0.00 0.14 -0.14 -0.03 0.01 0.00 -0.01 -0.05 12 6 0.00 0.02 0.00 0.05 -0.03 -0.03 0.02 -0.02 -0.02 13 1 0.04 0.04 0.01 0.15 -0.09 -0.04 0.07 -0.07 -0.04 14 1 -0.09 0.07 0.05 0.15 -0.13 -0.04 0.06 -0.04 -0.04 15 1 -0.04 -0.07 -0.06 0.07 0.17 -0.07 0.03 0.07 -0.06 16 6 0.09 0.18 -0.03 0.16 -0.05 -0.03 -0.02 0.01 0.16 17 1 0.12 0.29 0.26 0.19 -0.10 -0.12 -0.03 0.02 0.19 18 1 0.17 0.32 -0.11 0.30 -0.04 0.25 -0.04 0.02 0.11 19 1 0.14 0.26 -0.25 0.28 -0.19 -0.21 -0.03 0.02 0.18 20 8 -0.15 -0.06 0.11 0.01 0.03 -0.08 0.08 -0.14 -0.07 21 8 -0.06 -0.18 0.05 0.02 -0.04 0.02 -0.03 -0.02 -0.03 13 14 15 A A A Frequencies -- 495.1419 584.3874 739.6961 Red. masses -- 3.0877 2.6376 2.9285 Frc consts -- 0.4460 0.5307 0.9441 IR Inten -- 2.1072 4.6684 1.9788 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 -0.04 -0.05 0.09 -0.16 -0.02 0.08 -0.15 -0.07 2 6 0.18 -0.08 -0.05 0.08 -0.04 -0.02 0.16 -0.08 -0.07 3 1 0.28 -0.08 -0.08 -0.14 -0.02 0.07 0.02 -0.09 -0.05 4 1 0.10 0.02 0.03 0.18 -0.21 -0.04 0.27 -0.23 -0.15 5 6 0.08 -0.14 -0.04 0.11 0.13 -0.04 0.05 0.04 0.01 6 6 -0.12 -0.01 0.02 0.08 0.16 0.15 -0.04 -0.07 -0.09 7 1 -0.15 -0.02 -0.19 0.13 0.16 -0.02 -0.04 -0.07 -0.09 8 1 -0.22 0.17 0.06 -0.03 0.29 0.18 0.01 -0.06 -0.09 9 6 -0.19 -0.05 0.06 -0.05 -0.02 0.05 -0.09 -0.03 -0.03 10 1 -0.30 -0.09 0.04 -0.38 -0.19 -0.01 0.22 0.23 0.05 11 1 -0.17 0.02 -0.06 0.14 0.04 -0.33 -0.21 -0.17 0.34 12 6 0.01 0.00 -0.01 0.02 -0.02 -0.01 -0.02 0.03 -0.01 13 1 0.11 -0.10 -0.04 0.04 -0.16 -0.05 0.04 0.19 0.05 14 1 0.14 -0.09 -0.07 0.09 -0.02 -0.11 0.09 -0.17 0.09 15 1 0.04 0.25 -0.05 0.04 0.12 -0.03 0.02 0.15 0.05 16 6 -0.02 0.05 -0.07 -0.01 0.00 -0.06 0.00 0.01 0.22 17 1 -0.11 0.16 0.17 -0.09 -0.08 -0.28 -0.02 -0.04 0.10 18 1 -0.05 0.18 -0.34 -0.13 -0.11 -0.11 -0.04 -0.06 0.26 19 1 -0.06 0.14 -0.06 -0.09 -0.06 0.21 -0.03 -0.03 0.36 20 8 0.04 0.00 0.14 -0.10 0.00 -0.04 -0.08 0.15 -0.11 21 8 0.02 0.13 -0.03 -0.05 -0.13 0.02 0.01 -0.05 0.03 16 17 18 A A A Frequencies -- 768.1615 848.0918 852.8922 Red. masses -- 1.9999 1.7062 2.1311 Frc consts -- 0.6953 0.7230 0.9133 IR Inten -- 7.0589 4.1309 1.4197 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.02 0.00 0.00 0.09 0.01 0.22 -0.02 -0.05 2 6 0.00 0.03 0.00 -0.03 -0.03 0.02 0.05 -0.07 -0.04 3 1 -0.10 0.04 0.04 0.16 -0.05 -0.06 0.25 -0.06 -0.05 4 1 0.06 -0.05 -0.04 -0.13 0.13 0.07 -0.10 0.13 0.08 5 6 0.04 0.13 -0.02 -0.02 -0.11 0.04 -0.07 -0.04 -0.03 6 6 -0.01 0.09 -0.05 0.04 0.05 0.13 -0.08 0.20 0.00 7 1 0.09 0.12 0.32 -0.02 0.03 -0.07 -0.18 0.22 0.52 8 1 0.04 -0.25 -0.12 0.14 0.22 0.17 -0.06 -0.32 -0.11 9 6 -0.08 -0.02 -0.05 0.00 0.00 -0.07 0.06 0.07 -0.03 10 1 0.30 0.27 0.04 0.08 0.39 0.04 0.10 -0.10 -0.08 11 1 -0.11 -0.30 0.36 0.09 -0.30 0.19 0.13 0.05 -0.13 12 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.05 0.05 -0.13 0.02 13 1 0.10 0.21 0.07 -0.02 0.41 0.09 0.06 -0.23 -0.01 14 1 0.18 -0.35 0.13 0.12 -0.36 0.19 0.03 -0.07 -0.03 15 1 0.06 0.20 0.08 0.09 -0.04 0.19 0.03 -0.14 -0.03 16 6 0.00 0.03 -0.03 -0.01 -0.03 -0.08 -0.03 -0.02 0.08 17 1 0.01 -0.02 -0.15 -0.03 0.02 0.03 0.06 0.04 0.27 18 1 -0.02 -0.03 0.02 -0.01 0.02 -0.18 0.07 0.07 0.13 19 1 -0.02 0.00 0.04 -0.02 0.03 -0.10 0.03 0.04 -0.14 20 8 0.04 -0.16 0.09 -0.02 0.08 -0.04 -0.01 0.03 -0.02 21 8 -0.03 0.00 -0.02 0.00 -0.01 0.01 -0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 923.1377 955.6373 984.5582 Red. masses -- 1.6868 1.4397 1.7975 Frc consts -- 0.8469 0.7747 1.0266 IR Inten -- 3.4020 0.2968 2.8717 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.08 0.02 -0.28 0.22 0.04 -0.39 0.17 0.10 2 6 -0.03 -0.01 0.02 0.08 -0.08 0.05 -0.02 0.03 0.09 3 1 0.09 -0.04 -0.06 0.33 -0.20 -0.30 -0.02 -0.04 -0.10 4 1 -0.07 0.07 0.00 0.13 0.00 -0.24 0.11 -0.06 -0.16 5 6 0.00 -0.07 0.02 -0.06 0.03 0.07 0.10 -0.06 0.08 6 6 0.13 0.05 -0.05 0.00 -0.01 0.00 -0.06 0.01 -0.05 7 1 0.17 0.06 0.18 0.04 0.00 0.00 -0.34 -0.01 0.11 8 1 0.29 -0.18 -0.10 0.04 0.01 0.01 0.16 -0.10 -0.08 9 6 -0.05 -0.07 0.04 0.00 0.00 0.00 -0.03 0.09 -0.03 10 1 0.15 -0.25 -0.01 0.02 -0.02 0.00 0.16 -0.02 -0.06 11 1 0.04 -0.15 0.02 -0.02 0.03 0.00 -0.15 0.14 0.08 12 6 -0.09 0.09 0.05 0.00 0.01 0.00 0.02 -0.09 0.04 13 1 0.21 -0.21 -0.04 -0.01 -0.03 -0.01 0.08 -0.29 -0.02 14 1 0.14 0.01 -0.15 -0.02 0.05 -0.01 0.02 0.00 -0.06 15 1 -0.07 0.60 -0.16 -0.01 -0.02 -0.02 -0.01 -0.04 -0.08 16 6 -0.01 -0.04 -0.02 -0.07 0.07 -0.07 0.08 0.01 -0.07 17 1 0.03 0.04 0.19 0.12 -0.09 -0.40 -0.13 -0.01 -0.20 18 1 0.04 0.06 -0.09 0.09 -0.05 0.43 -0.13 -0.08 -0.36 19 1 0.01 0.05 -0.17 0.12 -0.18 -0.29 -0.07 0.00 0.34 20 8 -0.01 0.04 -0.03 -0.01 0.00 0.01 -0.02 0.04 -0.02 21 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 1017.7214 1084.4206 1090.0466 Red. masses -- 1.3015 1.3993 1.6117 Frc consts -- 0.7942 0.9695 1.1283 IR Inten -- 0.1540 2.7734 0.6171 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 -0.06 0.06 -0.10 0.02 0.03 0.28 -0.24 -0.08 2 6 0.06 0.09 0.04 0.00 0.02 0.02 0.01 0.04 -0.08 3 1 -0.35 0.06 0.02 -0.06 0.01 -0.01 -0.22 0.13 0.19 4 1 0.38 -0.32 -0.23 0.04 -0.03 -0.04 0.01 -0.08 0.13 5 6 0.01 -0.01 0.01 0.02 -0.04 -0.04 -0.04 -0.03 0.02 6 6 0.01 0.01 0.00 -0.06 -0.02 0.00 0.05 -0.06 0.05 7 1 -0.05 0.00 0.02 -0.35 -0.05 -0.02 -0.22 -0.09 -0.15 8 1 -0.11 -0.01 -0.01 -0.32 -0.02 0.00 0.39 0.17 0.09 9 6 -0.01 0.03 0.02 0.12 0.00 0.02 -0.02 0.12 -0.04 10 1 -0.11 0.07 0.03 -0.04 -0.15 -0.03 0.11 0.09 -0.05 11 1 0.04 0.01 -0.05 0.45 -0.22 -0.24 -0.05 0.09 0.06 12 6 0.00 -0.03 -0.01 -0.09 0.01 -0.02 -0.04 -0.09 0.06 13 1 0.00 0.04 0.01 0.16 0.14 0.02 0.18 -0.31 0.00 14 1 0.02 -0.09 0.04 0.19 -0.30 0.00 0.13 -0.14 -0.09 15 1 0.02 -0.04 0.04 0.01 0.39 0.05 -0.04 0.21 -0.09 16 6 -0.06 -0.08 -0.02 0.01 0.05 0.02 -0.05 0.04 -0.01 17 1 0.11 0.06 0.37 -0.01 -0.03 -0.16 0.06 -0.04 -0.18 18 1 0.13 0.15 0.01 -0.03 -0.07 0.12 0.03 -0.03 0.27 19 1 0.04 0.08 -0.45 0.01 -0.07 0.13 0.05 -0.09 -0.13 20 8 0.01 0.00 -0.02 0.00 0.00 0.01 0.01 -0.01 0.01 21 8 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1111.6795 1187.5291 1227.5456 Red. masses -- 2.1723 2.2020 2.5216 Frc consts -- 1.5817 1.8296 2.2387 IR Inten -- 2.4400 25.5886 10.3689 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.18 -0.03 -0.04 0.20 0.02 -0.20 0.18 0.05 2 6 0.07 0.04 -0.04 0.01 -0.08 0.04 -0.07 0.01 0.05 3 1 -0.19 0.07 0.09 0.30 -0.14 -0.16 -0.05 0.00 0.00 4 1 0.19 -0.19 -0.02 -0.05 0.12 -0.11 -0.16 0.17 0.04 5 6 -0.06 0.00 0.09 -0.03 0.20 -0.04 0.22 -0.07 -0.18 6 6 -0.14 0.04 0.11 -0.04 -0.09 0.07 0.02 0.02 0.09 7 1 -0.20 0.03 0.06 0.09 -0.09 -0.20 -0.17 -0.01 -0.09 8 1 0.12 0.10 0.12 -0.16 0.20 0.13 -0.31 0.04 0.09 9 6 0.07 -0.15 -0.11 0.06 0.07 -0.09 -0.05 -0.04 -0.12 10 1 0.54 -0.30 -0.14 0.15 0.10 -0.08 0.21 0.15 -0.06 11 1 -0.01 -0.23 0.13 0.00 0.04 0.03 -0.08 -0.20 0.14 12 6 0.02 0.11 0.03 -0.05 -0.04 0.06 0.04 0.03 0.07 13 1 -0.05 -0.05 -0.03 0.17 -0.24 0.00 -0.05 -0.25 -0.02 14 1 -0.10 0.34 -0.10 0.12 -0.07 -0.12 -0.05 0.26 -0.10 15 1 -0.05 0.00 -0.11 -0.05 0.26 -0.10 -0.07 -0.07 -0.16 16 6 0.01 -0.02 -0.05 0.02 -0.10 0.00 -0.09 0.03 0.06 17 1 -0.04 0.00 -0.02 -0.06 0.07 0.37 0.21 -0.02 0.05 18 1 -0.02 0.00 -0.14 0.05 0.12 -0.29 0.11 0.05 0.41 19 1 -0.02 0.02 -0.03 -0.08 0.21 -0.05 0.06 -0.13 -0.13 20 8 0.01 0.00 -0.01 -0.03 -0.04 -0.01 -0.01 0.01 0.01 21 8 0.00 0.00 0.00 0.03 0.02 0.01 -0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1276.3512 1283.0056 1315.6926 Red. masses -- 5.1003 1.9283 1.6875 Frc consts -- 4.8954 1.8702 1.7211 IR Inten -- 6.3162 9.5515 4.7634 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.06 -0.01 0.18 0.09 -0.04 0.19 -0.04 -0.05 2 6 0.01 0.00 -0.01 -0.06 -0.04 -0.03 -0.03 -0.01 -0.06 3 1 0.05 0.00 0.00 0.16 0.03 0.11 0.09 0.06 0.14 4 1 0.05 -0.08 0.02 -0.18 0.12 0.11 -0.08 -0.02 0.14 5 6 -0.04 0.00 0.06 0.16 0.11 0.09 0.06 0.03 0.18 6 6 -0.02 -0.03 0.00 -0.04 -0.03 -0.02 0.01 0.00 -0.07 7 1 0.45 0.01 -0.05 -0.47 -0.07 0.00 -0.15 -0.01 0.04 8 1 -0.52 -0.03 0.01 0.18 0.02 -0.01 -0.40 -0.12 -0.09 9 6 0.05 0.02 -0.08 0.01 -0.01 0.06 0.00 -0.03 -0.03 10 1 -0.11 0.31 0.00 0.16 -0.40 -0.04 -0.35 0.43 0.09 11 1 -0.01 0.02 0.02 -0.14 0.23 0.00 0.22 -0.32 -0.03 12 6 -0.03 -0.01 0.06 -0.01 -0.01 -0.08 0.02 0.01 0.07 13 1 0.11 -0.19 0.01 -0.03 0.24 0.00 -0.01 -0.15 0.01 14 1 0.08 0.03 -0.12 -0.03 -0.13 0.10 -0.01 0.19 -0.09 15 1 -0.06 0.15 -0.10 0.06 0.00 0.13 -0.05 0.01 -0.12 16 6 0.02 0.00 -0.01 -0.07 -0.04 -0.03 -0.02 -0.01 -0.02 17 1 -0.06 0.01 -0.02 0.16 -0.02 0.09 0.04 -0.05 -0.13 18 1 -0.03 -0.03 -0.07 0.13 0.16 0.03 0.00 0.06 -0.12 19 1 0.00 0.01 0.03 0.01 0.02 -0.27 0.04 0.01 -0.21 20 8 0.29 0.19 0.12 0.03 0.04 0.01 -0.05 -0.01 -0.03 21 8 -0.27 -0.18 -0.12 -0.05 -0.04 -0.02 0.03 0.01 0.02 31 32 33 A A A Frequencies -- 1329.0719 1396.3009 1404.5172 Red. masses -- 1.3531 1.3675 1.4195 Frc consts -- 1.4082 1.5708 1.6498 IR Inten -- 6.4711 0.6935 8.3140 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.04 -0.01 0.07 -0.02 -0.01 0.09 -0.11 0.01 2 6 -0.01 0.02 -0.02 -0.03 0.01 -0.01 -0.01 0.02 0.01 3 1 -0.04 0.05 0.09 0.11 0.03 0.03 0.10 -0.03 -0.11 4 1 -0.02 -0.04 0.11 0.03 -0.10 0.03 0.06 -0.08 -0.05 5 6 0.06 -0.06 0.06 0.04 -0.01 0.04 -0.06 0.00 -0.01 6 6 -0.04 0.02 0.02 -0.04 -0.04 -0.01 0.14 0.00 0.02 7 1 0.55 0.07 0.05 0.46 0.00 -0.06 -0.27 -0.04 -0.03 8 1 -0.39 -0.01 0.02 -0.09 0.01 0.00 -0.50 -0.01 0.03 9 6 0.06 0.00 -0.03 -0.09 0.12 0.02 -0.06 0.03 -0.01 10 1 0.13 -0.09 -0.06 0.32 -0.34 -0.10 0.30 -0.26 -0.08 11 1 -0.36 0.46 0.08 0.38 -0.39 -0.11 -0.09 0.02 0.05 12 6 -0.06 -0.02 -0.02 0.02 0.04 -0.02 0.02 -0.02 -0.02 13 1 0.12 0.08 0.02 -0.02 -0.20 -0.08 -0.08 0.10 0.01 14 1 0.09 -0.15 -0.04 0.06 -0.15 0.14 -0.08 0.04 0.04 15 1 -0.01 0.12 0.04 0.00 -0.28 0.06 0.03 0.04 0.00 16 6 -0.02 0.02 -0.01 -0.01 0.00 -0.02 0.02 0.00 0.09 17 1 0.06 -0.03 -0.09 0.05 0.01 0.03 -0.14 -0.13 -0.33 18 1 -0.02 0.00 0.01 0.02 0.01 0.03 -0.13 0.04 -0.31 19 1 0.04 -0.07 -0.07 -0.01 -0.04 0.01 0.10 0.12 -0.29 20 8 -0.05 -0.01 -0.03 -0.01 0.00 -0.01 0.01 0.00 0.00 21 8 0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1408.7877 1425.0555 1432.2913 Red. masses -- 1.3943 1.2539 1.2763 Frc consts -- 1.6305 1.5003 1.5427 IR Inten -- 17.8442 11.2007 7.4859 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 -0.21 0.03 -0.23 0.18 -0.01 0.07 -0.05 0.00 2 6 -0.10 0.06 0.05 0.06 -0.04 -0.02 -0.01 0.01 0.01 3 1 0.41 -0.04 -0.25 -0.32 0.02 0.15 0.07 -0.01 -0.05 4 1 0.23 -0.35 -0.22 -0.15 0.27 0.08 0.04 -0.05 -0.04 5 6 0.05 -0.02 -0.05 0.02 0.00 -0.02 -0.02 0.01 0.00 6 6 -0.08 0.01 0.00 -0.06 0.00 0.01 0.05 0.02 0.01 7 1 0.14 0.02 -0.02 0.15 0.01 -0.10 -0.25 -0.01 -0.04 8 1 0.33 -0.01 -0.01 0.25 -0.08 -0.02 -0.12 -0.08 -0.01 9 6 0.04 -0.02 0.00 0.02 0.00 0.01 0.02 -0.05 -0.01 10 1 -0.15 0.12 0.04 -0.09 0.03 0.01 -0.07 0.06 0.02 11 1 0.01 0.01 0.00 0.06 -0.05 -0.01 -0.17 0.13 0.06 12 6 -0.01 0.00 0.01 -0.01 0.03 0.00 -0.05 0.12 -0.01 13 1 0.06 0.00 0.01 0.10 -0.12 -0.04 0.22 -0.45 -0.17 14 1 0.02 0.02 -0.04 0.07 -0.08 0.02 0.29 -0.39 0.14 15 1 -0.01 0.02 0.01 -0.01 -0.13 0.07 -0.07 -0.48 0.17 16 6 -0.02 0.00 0.07 0.00 -0.01 0.10 0.01 0.00 -0.01 17 1 0.05 -0.11 -0.21 -0.07 -0.18 -0.39 -0.08 0.04 0.05 18 1 -0.03 0.11 -0.17 -0.07 0.14 -0.31 0.00 -0.06 0.06 19 1 0.07 0.02 -0.20 0.11 0.16 -0.37 -0.02 0.03 0.02 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1475.2032 1482.0634 1492.8247 Red. masses -- 1.0779 1.0556 1.0516 Frc consts -- 1.3821 1.3661 1.3807 IR Inten -- 0.9619 2.2694 2.0423 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.24 0.02 -0.03 -0.31 0.02 0.24 0.07 0.00 2 6 0.02 0.01 0.01 0.02 0.02 0.01 0.00 -0.02 0.02 3 1 -0.11 -0.09 -0.24 -0.11 -0.11 -0.30 -0.20 -0.04 -0.04 4 1 -0.09 0.15 0.06 -0.09 0.15 0.06 -0.01 0.18 -0.30 5 6 0.00 0.00 0.00 -0.02 0.01 0.02 -0.01 0.01 0.01 6 6 0.00 -0.05 -0.05 0.01 0.02 0.02 0.01 0.01 0.01 7 1 0.00 0.01 0.58 -0.01 -0.01 -0.31 0.00 0.00 -0.10 8 1 -0.03 0.58 0.10 -0.03 -0.31 -0.06 -0.03 -0.10 -0.02 9 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.03 -0.02 10 1 -0.04 0.00 0.00 0.14 0.12 0.03 -0.22 -0.23 -0.08 11 1 0.00 -0.03 0.02 0.04 0.07 -0.16 -0.04 -0.16 0.29 12 6 0.00 0.02 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 13 1 -0.01 -0.03 -0.01 0.07 -0.05 -0.02 0.23 0.10 0.04 14 1 0.08 -0.06 -0.01 -0.07 0.04 0.04 0.03 0.11 -0.18 15 1 -0.03 -0.08 -0.04 0.05 0.03 0.11 0.01 -0.12 0.10 16 6 -0.02 0.00 0.01 -0.03 -0.01 -0.01 -0.01 0.03 0.00 17 1 0.23 -0.06 -0.04 0.43 -0.09 -0.07 0.20 0.07 0.19 18 1 0.02 0.13 -0.15 0.18 0.33 -0.15 -0.23 -0.15 -0.18 19 1 0.02 -0.12 0.05 -0.09 -0.10 0.26 0.18 -0.41 -0.04 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1500.9526 1503.3298 1506.2647 Red. masses -- 1.0645 1.0536 1.0429 Frc consts -- 1.4130 1.4029 1.3941 IR Inten -- 7.0616 4.7592 8.9605 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.44 -0.03 -0.30 0.05 -0.01 0.13 0.14 -0.01 2 6 -0.01 -0.03 -0.01 0.00 0.01 -0.03 0.00 -0.01 0.01 3 1 0.07 0.14 0.39 0.29 0.09 0.18 -0.06 0.02 0.09 4 1 0.13 -0.16 -0.18 0.05 -0.27 0.33 0.04 0.02 -0.17 5 6 -0.04 -0.01 -0.02 -0.03 0.00 -0.03 -0.01 0.00 0.00 6 6 0.01 -0.01 0.00 0.02 0.00 0.00 0.01 0.01 0.00 7 1 -0.03 0.00 0.12 -0.06 0.00 0.01 -0.02 0.00 -0.07 8 1 -0.02 0.12 0.03 0.01 0.01 0.00 0.00 -0.07 -0.01 9 6 -0.02 -0.03 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.03 10 1 0.19 0.20 0.06 -0.10 -0.13 -0.03 0.11 0.02 0.03 11 1 0.03 0.11 -0.23 -0.02 -0.09 0.14 0.01 0.09 -0.11 12 6 0.00 0.01 -0.02 -0.03 -0.01 0.01 0.01 0.01 0.04 13 1 0.05 -0.15 -0.05 0.36 0.23 0.09 -0.31 0.24 0.08 14 1 -0.14 0.02 0.15 0.14 0.16 -0.37 0.41 -0.22 -0.22 15 1 0.08 0.08 0.18 -0.03 -0.25 0.09 -0.25 -0.20 -0.55 16 6 -0.02 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 17 1 0.32 -0.05 -0.01 0.15 -0.06 -0.07 0.14 -0.04 -0.04 18 1 -0.04 0.11 -0.22 0.11 0.17 -0.04 0.04 0.11 -0.08 19 1 0.05 -0.25 0.11 -0.06 0.03 0.13 -0.02 -0.04 0.08 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 -- 1512.5831 1524.3879 3044.4785 Red. masses -- 1.0744 1.0625 1.0616 Frc consts -- 1.4483 1.4546 5.7972 IR Inten -- 8.8731 4.0887 15.2008 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.02 0.00 0.25 0.19 -0.01 -0.01 0.00 -0.09 2 6 -0.01 -0.01 0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 3 1 -0.17 -0.04 -0.07 -0.15 0.02 0.09 0.00 -0.07 0.03 4 1 -0.02 0.15 -0.24 0.05 0.07 -0.32 0.05 0.03 0.02 5 6 0.02 -0.01 0.02 -0.01 -0.03 0.01 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.04 -0.05 7 1 0.02 0.00 0.09 0.03 0.01 0.06 -0.05 0.58 -0.05 8 1 -0.03 0.08 0.01 -0.08 0.05 0.01 0.01 -0.17 0.69 9 6 -0.05 -0.02 0.02 0.02 0.02 -0.02 0.02 0.02 0.00 10 1 0.31 0.20 0.08 -0.23 -0.19 -0.08 0.00 -0.02 0.10 11 1 0.10 0.09 -0.34 -0.07 -0.12 0.28 -0.23 -0.18 -0.15 12 6 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.41 0.18 0.07 0.01 -0.05 -0.02 0.00 0.00 0.01 14 1 0.05 0.20 -0.32 -0.07 0.02 0.06 0.01 0.01 0.01 15 1 0.02 -0.20 0.19 0.04 0.05 0.06 0.03 0.00 -0.01 16 6 0.01 -0.01 -0.01 -0.01 -0.03 -0.02 0.00 0.00 0.00 17 1 -0.22 0.02 -0.02 0.02 -0.10 -0.21 0.00 -0.02 0.01 18 1 0.04 -0.06 0.16 0.34 0.31 0.16 -0.01 0.01 0.00 19 1 -0.05 0.19 -0.05 -0.24 0.36 0.22 0.01 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3050.7763 3053.0964 3057.8276 Red. masses -- 1.0608 1.0389 1.0357 Frc consts -- 5.8169 5.7057 5.7058 IR Inten -- 25.7314 19.9896 18.4813 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.03 0.00 0.00 -0.01 0.03 0.02 0.60 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.02 3 1 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 0.53 -0.21 4 1 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.41 -0.24 -0.14 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.01 -0.05 0.01 0.00 -0.01 0.00 0.00 0.05 -0.01 8 1 -0.01 0.07 -0.32 0.00 -0.01 0.07 0.00 -0.02 0.10 9 6 0.03 0.04 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 10 1 0.01 -0.17 0.66 0.00 0.05 -0.20 0.00 0.01 -0.02 11 1 -0.41 -0.31 -0.27 0.07 0.06 0.05 -0.03 -0.03 -0.02 12 6 -0.01 0.01 0.00 -0.02 0.04 -0.01 0.00 0.00 0.00 13 1 -0.01 -0.03 0.10 -0.02 -0.17 0.61 0.00 0.00 0.00 14 1 -0.06 -0.05 -0.05 -0.29 -0.26 -0.24 0.01 0.00 0.00 15 1 0.21 -0.03 -0.08 0.52 -0.08 -0.20 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.01 0.06 -0.02 0.00 -0.02 0.01 -0.02 -0.15 0.06 18 1 0.05 -0.04 -0.03 -0.02 0.01 0.01 -0.09 0.07 0.04 19 1 -0.04 -0.02 -0.01 0.02 0.01 0.01 0.10 0.04 0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 -- 3065.4252 3081.6593 3092.3120 Red. masses -- 1.0371 1.0989 1.1017 Frc consts -- 5.7418 6.1485 6.2068 IR Inten -- 9.2772 19.4272 25.7093 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 0.14 0.00 0.00 0.02 0.00 0.00 0.05 2 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.11 -0.04 0.00 0.00 0.00 0.00 -0.04 0.01 4 1 -0.09 -0.06 -0.03 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 -0.04 0.01 0.01 -0.07 0.05 7 1 0.00 0.02 0.00 -0.04 0.42 -0.03 -0.06 0.68 -0.04 8 1 0.00 -0.02 0.10 0.00 0.01 -0.08 -0.01 0.12 -0.57 9 6 0.00 0.00 0.00 -0.04 -0.02 -0.07 0.01 0.00 0.04 10 1 0.00 0.01 -0.04 -0.01 -0.15 0.52 0.00 0.09 -0.35 11 1 0.06 0.04 0.04 0.49 0.38 0.30 -0.11 -0.09 -0.07 12 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 -0.01 13 1 0.00 0.00 0.01 0.00 0.02 -0.08 0.00 -0.03 0.10 14 1 -0.01 -0.01 -0.01 -0.12 -0.11 -0.09 0.05 0.05 0.04 15 1 0.00 0.00 0.00 0.05 -0.01 -0.01 -0.06 0.01 0.02 16 6 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.08 0.60 -0.23 -0.01 -0.04 0.02 0.00 0.02 -0.01 18 1 0.39 -0.31 -0.18 0.01 0.00 0.00 0.02 -0.01 -0.01 19 1 -0.42 -0.17 -0.15 0.03 0.01 0.01 -0.03 -0.01 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 -- 3121.9779 3135.6831 3136.1103 Red. masses -- 1.1022 1.1022 1.1015 Frc consts -- 6.3298 6.3853 6.3828 IR Inten -- 34.5699 12.7522 38.7646 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.02 0.03 0.03 0.56 0.02 0.02 0.34 2 6 0.00 0.00 0.00 -0.01 0.04 -0.06 0.00 0.03 -0.04 3 1 0.00 -0.01 0.01 0.02 -0.56 0.21 0.01 -0.34 0.13 4 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.02 0.00 -0.01 0.04 9 6 0.00 0.00 0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 10 1 0.00 0.05 -0.17 0.00 0.01 -0.03 0.00 -0.03 0.09 11 1 -0.02 -0.02 -0.01 -0.06 -0.05 -0.04 0.10 0.08 0.06 12 6 -0.05 -0.01 0.07 0.04 0.02 0.02 -0.06 -0.03 -0.04 13 1 0.01 0.19 -0.65 0.01 0.04 -0.13 -0.02 -0.08 0.25 14 1 -0.02 -0.01 0.01 -0.28 -0.26 -0.22 0.47 0.43 0.37 15 1 0.65 -0.11 -0.24 -0.17 0.03 0.07 0.26 -0.05 -0.11 16 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 17 1 0.00 0.01 0.00 0.02 0.16 -0.06 0.00 0.04 -0.01 18 1 -0.01 0.00 0.00 -0.13 0.10 0.06 -0.02 0.02 0.01 19 1 -0.01 0.00 0.00 0.06 0.02 0.02 0.03 0.01 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3141.0606 3148.5457 3156.6260 Red. masses -- 1.1012 1.1027 1.1027 Frc consts -- 6.4015 6.4409 6.4737 IR Inten -- 13.1090 10.1223 13.4942 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 -0.23 0.01 0.00 0.31 0.00 0.00 0.06 2 6 0.01 0.00 0.03 -0.06 -0.06 -0.03 -0.01 -0.01 -0.01 3 1 0.00 0.11 -0.04 -0.02 0.35 -0.15 0.00 0.06 -0.03 4 1 -0.15 -0.09 -0.04 0.69 0.40 0.23 0.13 0.07 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.03 0.00 0.00 0.02 0.00 0.01 -0.03 11 1 0.01 0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 14 1 0.04 0.04 0.03 0.01 0.01 0.01 -0.01 -0.01 -0.01 15 1 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.09 0.00 0.02 -0.02 0.00 -0.09 -0.01 0.00 17 1 0.09 0.63 -0.25 0.02 0.10 -0.04 0.01 0.15 -0.06 18 1 -0.44 0.33 0.21 -0.15 0.12 0.07 0.38 -0.31 -0.18 19 1 0.26 0.08 0.09 -0.08 -0.04 -0.03 0.71 0.29 0.27 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Molecular mass: 117.09155 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 654.512141179.311491408.48186 X 0.99762 -0.06894 0.00227 Y 0.06886 0.99729 0.02580 Z -0.00404 -0.02558 0.99966 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13233 0.07344 0.06149 Rotational constants (GHZ): 2.75738 1.53033 1.28134 Zero-point vibrational energy 487644.9 (Joules/Mol) 116.54992 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 127.46 152.68 193.51 316.68 329.60 (Kelvin) 368.39 385.02 433.70 460.46 524.14 568.96 603.86 712.40 840.80 1064.26 1105.21 1220.21 1227.12 1328.19 1374.95 1416.56 1464.27 1560.24 1568.33 1599.46 1708.59 1766.16 1836.38 1845.96 1892.99 1912.24 2008.96 2020.78 2026.93 2050.33 2060.75 2122.49 2132.36 2147.84 2159.53 2162.95 2167.18 2176.27 2193.25 4380.32 4389.38 4392.72 4399.53 4410.46 4433.81 4449.14 4491.82 4511.54 4512.16 4519.28 4530.05 4541.68 Zero-point correction= 0.185734 (Hartree/Particle) Thermal correction to Energy= 0.195575 Thermal correction to Enthalpy= 0.196520 Thermal correction to Gibbs Free Energy= 0.151019 Sum of electronic and zero-point Energies= -386.636621 Sum of electronic and thermal Energies= -386.626779 Sum of electronic and thermal Enthalpies= -386.625835 Sum of electronic and thermal Free Energies= -386.671335 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.725 36.165 95.763 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.477 Vibrational 120.948 30.203 25.721 Vibration 1 0.601 1.957 3.691 Vibration 2 0.605 1.944 3.339 Vibration 3 0.613 1.919 2.881 Vibration 4 0.647 1.810 1.958 Vibration 5 0.652 1.797 1.886 Vibration 6 0.666 1.753 1.689 Vibration 7 0.673 1.733 1.612 Vibration 8 0.693 1.671 1.409 Vibration 9 0.706 1.635 1.310 Vibration 10 0.738 1.546 1.104 Vibration 11 0.762 1.480 0.980 Vibration 12 0.782 1.427 0.893 Vibration 13 0.851 1.261 0.670 Vibration 14 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.343595D-69 -69.463953 -159.946663 Total V=0 0.928173D+16 15.967629 36.766824 Vib (Bot) 0.924226D-83 -83.034222 -191.193361 Vib (Bot) 1 0.232154D+01 0.365775 0.842229 Vib (Bot) 2 0.193163D+01 0.285923 0.658362 Vib (Bot) 3 0.151402D+01 0.180132 0.414768 Vib (Bot) 4 0.898633D+00 -0.046418 -0.106881 Vib (Bot) 5 0.860101D+00 -0.065450 -0.150705 Vib (Bot) 6 0.760064D+00 -0.119150 -0.274353 Vib (Bot) 7 0.723086D+00 -0.140810 -0.324227 Vib (Bot) 8 0.630395D+00 -0.200387 -0.461408 Vib (Bot) 9 0.587371D+00 -0.231087 -0.532098 Vib (Bot) 10 0.501689D+00 -0.299565 -0.689775 Vib (Bot) 11 0.452221D+00 -0.344649 -0.793584 Vib (Bot) 12 0.418462D+00 -0.378344 -0.871169 Vib (Bot) 13 0.333360D+00 -0.477087 -1.098533 Vib (Bot) 14 0.259609D+00 -0.585681 -1.348580 Vib (V=0) 0.249666D+03 2.397360 5.520126 Vib (V=0) 1 0.287477D+01 0.458603 1.055973 Vib (V=0) 2 0.249529D+01 0.397121 0.914405 Vib (V=0) 3 0.209445D+01 0.321069 0.739289 Vib (V=0) 4 0.152837D+01 0.184228 0.424200 Vib (V=0) 5 0.149487D+01 0.174605 0.402042 Vib (V=0) 6 0.140978D+01 0.149151 0.343433 Vib (V=0) 7 0.137912D+01 0.139602 0.321446 Vib (V=0) 8 0.130461D+01 0.115481 0.265905 Vib (V=0) 9 0.127137D+01 0.104271 0.240092 Vib (V=0) 10 0.120830D+01 0.082176 0.189216 Vib (V=0) 11 0.117417D+01 0.069731 0.160561 Vib (V=0) 12 0.115201D+01 0.061454 0.141504 Vib (V=0) 13 0.110094D+01 0.041764 0.096164 Vib (V=0) 14 0.106338D+01 0.026688 0.061452 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.373246D+06 5.571995 12.829993 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003195 0.000000121 0.000011517 2 6 0.000018909 0.000004723 -0.000011349 3 1 -0.000002016 0.000014273 -0.000002692 4 1 0.000001513 -0.000005584 -0.000003895 5 6 0.000003351 0.000047206 -0.000007086 6 6 -0.000016066 -0.000016925 -0.000000678 7 1 -0.000003155 0.000009811 -0.000004280 8 1 -0.000005238 -0.000004308 0.000007583 9 6 -0.000011048 -0.000011182 -0.000010721 10 1 -0.000003843 -0.000000641 -0.000014201 11 1 0.000004923 0.000004104 0.000005258 12 6 -0.000003766 0.000013004 0.000003975 13 1 -0.000001790 -0.000003333 0.000008685 14 1 -0.000007360 -0.000005486 -0.000007500 15 1 0.000009025 0.000001750 -0.000006095 16 6 0.000006518 -0.000001285 0.000021260 17 1 -0.000000949 0.000011253 -0.000006080 18 1 0.000017051 -0.000006095 0.000001084 19 1 -0.000011019 -0.000004939 0.000003148 20 8 -0.000001949 -0.000048932 0.000016231 21 8 0.000003714 0.000002465 -0.000004167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048932 RMS 0.000011966 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047932 RMS 0.000009432 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00218 0.00242 0.00310 0.00376 0.00616 Eigenvalues --- 0.00723 0.03374 0.03572 0.03814 0.03864 Eigenvalues --- 0.04107 0.04410 0.04491 0.04510 0.04539 Eigenvalues --- 0.04591 0.04655 0.06815 0.07225 0.07456 Eigenvalues --- 0.07907 0.10490 0.11941 0.12226 0.12301 Eigenvalues --- 0.12592 0.13331 0.14076 0.14514 0.14602 Eigenvalues --- 0.14849 0.16121 0.17869 0.18579 0.21799 Eigenvalues --- 0.22435 0.24617 0.27848 0.28874 0.29894 Eigenvalues --- 0.31808 0.33051 0.33208 0.33675 0.33847 Eigenvalues --- 0.33904 0.34013 0.34132 0.34256 0.34337 Eigenvalues --- 0.34484 0.34792 0.34893 0.35039 0.36227 Eigenvalues --- 0.37127 0.53405 Angle between quadratic step and forces= 74.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037799 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05973 -0.00001 0.00000 -0.00003 -0.00003 2.05969 R2 2.05915 -0.00001 0.00000 -0.00004 -0.00004 2.05911 R3 2.05679 0.00000 0.00000 -0.00002 -0.00002 2.05678 R4 2.87327 0.00001 0.00000 0.00007 0.00007 2.87334 R5 2.89042 0.00004 0.00000 0.00012 0.00012 2.89054 R6 2.86821 0.00002 0.00000 0.00007 0.00007 2.86828 R7 2.80131 -0.00005 0.00000 -0.00029 -0.00029 2.80102 R8 2.06410 -0.00001 0.00000 -0.00003 -0.00003 2.06407 R9 2.06635 -0.00001 0.00000 -0.00002 -0.00002 2.06633 R10 2.88824 0.00000 0.00000 0.00001 0.00001 2.88825 R11 2.06408 -0.00001 0.00000 -0.00003 -0.00003 2.06405 R12 2.06361 -0.00001 0.00000 -0.00002 -0.00002 2.06358 R13 2.88082 0.00001 0.00000 0.00002 0.00002 2.88084 R14 2.06120 -0.00001 0.00000 -0.00002 -0.00002 2.06118 R15 2.05791 -0.00001 0.00000 -0.00004 -0.00004 2.05787 R16 2.05989 -0.00001 0.00000 -0.00003 -0.00003 2.05986 R17 2.06006 -0.00001 0.00000 -0.00004 -0.00004 2.06003 R18 2.05703 -0.00002 0.00000 -0.00003 -0.00003 2.05699 R19 2.05517 -0.00001 0.00000 -0.00003 -0.00003 2.05515 R20 2.45156 0.00000 0.00000 0.00003 0.00003 2.45159 A1 1.89476 0.00000 0.00000 0.00000 0.00000 1.89476 A2 1.90141 -0.00001 0.00000 -0.00001 -0.00001 1.90140 A3 1.93320 0.00000 0.00000 0.00001 0.00001 1.93321 A4 1.89610 0.00000 0.00000 -0.00001 -0.00001 1.89609 A5 1.91439 -0.00001 0.00000 -0.00004 -0.00004 1.91435 A6 1.92332 0.00001 0.00000 0.00005 0.00005 1.92338 A7 1.93180 0.00000 0.00000 -0.00002 -0.00002 1.93178 A8 1.94953 -0.00001 0.00000 -0.00004 -0.00004 1.94949 A9 1.87053 0.00000 0.00000 0.00001 0.00001 1.87054 A10 1.98822 0.00001 0.00000 -0.00004 -0.00004 1.98818 A11 1.81566 -0.00001 0.00000 0.00002 0.00002 1.81569 A12 1.89930 0.00001 0.00000 0.00008 0.00008 1.89937 A13 1.85612 -0.00001 0.00000 0.00000 0.00000 1.85612 A14 1.87438 -0.00001 0.00000 0.00000 0.00000 1.87438 A15 2.06250 0.00003 0.00000 0.00009 0.00009 2.06259 A16 1.85349 0.00000 0.00000 -0.00003 -0.00003 1.85346 A17 1.89289 0.00000 0.00000 0.00001 0.00001 1.89290 A18 1.91333 -0.00002 0.00000 -0.00009 -0.00009 1.91325 A19 1.91366 0.00000 0.00000 0.00001 0.00001 1.91367 A20 1.86852 0.00000 0.00000 -0.00001 -0.00001 1.86851 A21 2.01426 0.00000 0.00000 0.00002 0.00002 2.01428 A22 1.84401 0.00000 0.00000 -0.00003 -0.00003 1.84398 A23 1.91570 0.00000 0.00000 0.00000 0.00000 1.91569 A24 1.89947 0.00000 0.00000 0.00001 0.00001 1.89947 A25 1.93628 0.00000 0.00000 -0.00001 -0.00001 1.93627 A26 1.95531 0.00000 0.00000 0.00000 0.00000 1.95531 A27 1.92899 0.00001 0.00000 0.00003 0.00003 1.92902 A28 1.87053 0.00000 0.00000 0.00000 0.00000 1.87053 A29 1.88606 0.00000 0.00000 -0.00003 -0.00003 1.88603 A30 1.88394 0.00000 0.00000 0.00001 0.00001 1.88395 A31 1.90687 -0.00001 0.00000 -0.00003 -0.00003 1.90684 A32 1.94381 0.00001 0.00000 0.00001 0.00001 1.94382 A33 1.92720 0.00001 0.00000 0.00007 0.00007 1.92728 A34 1.89270 0.00000 0.00000 0.00000 0.00000 1.89270 A35 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A36 1.89496 -0.00001 0.00000 -0.00005 -0.00005 1.89491 A37 1.97873 0.00001 0.00000 0.00002 0.00002 1.97875 D1 0.88056 -0.00001 0.00000 0.00002 0.00002 0.88057 D2 3.11581 0.00000 0.00000 -0.00008 -0.00008 3.11573 D3 -1.08860 0.00000 0.00000 0.00000 0.00000 -1.08860 D4 -1.21065 0.00000 0.00000 0.00004 0.00004 -1.21061 D5 1.02461 0.00000 0.00000 -0.00006 -0.00006 1.02455 D6 3.10339 0.00000 0.00000 0.00002 0.00002 3.10340 D7 2.98585 0.00000 0.00000 0.00005 0.00005 2.98590 D8 -1.06208 0.00000 0.00000 -0.00005 -0.00005 -1.06213 D9 1.01670 0.00000 0.00000 0.00003 0.00003 1.01673 D10 0.81358 0.00000 0.00000 0.00045 0.00045 0.81403 D11 -1.16493 0.00000 0.00000 0.00048 0.00048 -1.16445 D12 2.94453 0.00001 0.00000 0.00053 0.00053 2.94506 D13 -1.40043 0.00000 0.00000 0.00055 0.00055 -1.39988 D14 2.90424 0.00001 0.00000 0.00058 0.00058 2.90482 D15 0.73052 0.00001 0.00000 0.00063 0.00063 0.73115 D16 2.81745 -0.00001 0.00000 0.00046 0.00046 2.81791 D17 0.83893 0.00000 0.00000 0.00049 0.00049 0.83943 D18 -1.33479 0.00000 0.00000 0.00054 0.00054 -1.33425 D19 -1.19780 0.00000 0.00000 -0.00056 -0.00056 -1.19837 D20 2.99494 -0.00001 0.00000 -0.00055 -0.00055 2.99440 D21 0.88818 -0.00001 0.00000 -0.00054 -0.00054 0.88765 D22 1.00696 0.00000 0.00000 -0.00065 -0.00065 1.00630 D23 -1.08349 0.00000 0.00000 -0.00064 -0.00064 -1.08412 D24 3.09294 0.00000 0.00000 -0.00063 -0.00063 3.09231 D25 3.02373 0.00000 0.00000 -0.00060 -0.00060 3.02313 D26 0.93329 0.00000 0.00000 -0.00058 -0.00058 0.93271 D27 -1.17347 0.00000 0.00000 -0.00057 -0.00057 -1.17404 D28 -1.13781 0.00001 0.00000 0.00035 0.00035 -1.13746 D29 3.09850 0.00001 0.00000 0.00036 0.00036 3.09887 D30 0.97305 0.00000 0.00000 0.00036 0.00036 0.97341 D31 -1.04298 0.00000 0.00000 -0.00017 -0.00017 -1.04315 D32 -3.03538 0.00000 0.00000 -0.00013 -0.00013 -3.03551 D33 1.13068 0.00000 0.00000 -0.00015 -0.00015 1.13054 D34 1.06921 0.00000 0.00000 -0.00009 -0.00009 1.06912 D35 -0.92319 0.00001 0.00000 -0.00006 -0.00006 -0.92324 D36 -3.04031 0.00001 0.00000 -0.00007 -0.00007 -3.04038 D37 3.08583 0.00000 0.00000 -0.00017 -0.00017 3.08566 D38 1.09343 0.00000 0.00000 -0.00013 -0.00013 1.09330 D39 -1.02369 0.00000 0.00000 -0.00015 -0.00015 -1.02384 D40 0.94445 0.00000 0.00000 0.00007 0.00007 0.94452 D41 -1.14523 0.00000 0.00000 0.00008 0.00008 -1.14515 D42 3.03625 0.00000 0.00000 0.00004 0.00004 3.03629 D43 3.11706 0.00000 0.00000 0.00009 0.00009 3.11715 D44 1.02738 0.00000 0.00000 0.00010 0.00010 1.02748 D45 -1.07433 0.00000 0.00000 0.00007 0.00007 -1.07426 D46 -1.15587 0.00000 0.00000 0.00006 0.00006 -1.15581 D47 3.03763 0.00000 0.00000 0.00007 0.00007 3.03771 D48 0.93593 0.00000 0.00000 0.00004 0.00004 0.93596 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001437 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-3.265580D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5205 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5295 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5178 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4824 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0923 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0935 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5284 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0923 -DE/DX = 0.0 ! ! R12 R(9,11) 1.092 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5245 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,15) 1.09 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0901 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0885 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0876 -DE/DX = 0.0 ! ! R20 R(20,21) 1.2973 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5619 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9429 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7643 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6385 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.6866 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1983 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.684 -DE/DX = 0.0 ! ! A8 A(2,5,16) 111.6996 -DE/DX = 0.0 ! ! A9 A(2,5,20) 107.1735 -DE/DX = 0.0 ! ! A10 A(6,5,16) 113.9166 -DE/DX = 0.0 ! ! A11 A(6,5,20) 104.0299 -DE/DX = 0.0 ! ! A12 A(16,5,20) 108.8218 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.3477 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.394 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.1724 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.1971 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.4544 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.6259 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.6448 -DE/DX = 0.0 ! ! A20 A(6,9,11) 107.0583 -DE/DX = 0.0 ! ! A21 A(6,9,12) 115.4086 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6541 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7613 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.8314 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9409 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.0311 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.5232 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.1736 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.0633 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9417 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.2558 -DE/DX = 0.0 ! ! A32 A(5,16,18) 111.3719 -DE/DX = 0.0 ! ! A33 A(5,16,19) 110.4206 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.4438 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.7136 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.5733 -DE/DX = 0.0 ! ! A37 A(5,20,21) 113.3728 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 50.4522 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) 178.5227 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -62.372 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -69.3649 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 58.7056 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 177.8109 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 171.0769 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -60.8526 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 58.2527 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 46.6148 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -66.7456 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 168.7094 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -80.2389 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 166.4007 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 41.8557 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 161.4278 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 48.0674 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -76.4776 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -68.629 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) 171.5975 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 50.8891 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 57.6943 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -62.0792 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 177.2124 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 173.2472 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 53.4737 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -67.2347 -DE/DX = 0.0 ! ! D28 D(2,5,20,21) -65.192 -DE/DX = 0.0 ! ! D29 D(6,5,20,21) 177.5312 -DE/DX = 0.0 ! ! D30 D(16,5,20,21) 55.7517 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -59.7583 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -173.9143 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 64.7835 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 61.2612 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -52.8948 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -174.197 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 176.805 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 62.649 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -58.6532 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 54.113 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -65.6167 -DE/DX = 0.0 ! ! D42 D(6,9,12,15) 173.9643 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 178.5942 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 58.8645 -DE/DX = 0.0 ! ! D45 D(10,9,12,15) -61.5545 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -66.2267 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 174.0436 -DE/DX = 0.0 ! ! D48 D(11,9,12,15) 53.6247 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE221\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\25-Jan-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\H,1.7483391061,-1.1238751755,-1.6844531954\C,1.80937 11024,-1.0915610114,-0.5966827636\H,1.8662799071,-2.1131740421,-0.2219 588911\H,2.717255587,-0.5645362063,-0.3092422028\C,0.590975837,-0.3974 788938,-0.0088119929\C,-0.6974006754,-0.9913003759,-0.5806184625\H,-0. 5853903352,-2.0765571799,-0.5283317747\H,-0.7298292972,-0.738896784,-1 .6440608761\C,-2.0225302681,-0.6093818039,0.0782833425\H,-2.0118672873 ,-0.9129518837,1.1274583213\H,-2.8008683087,-1.2117360784,-0.394850586 6\C,-2.4060020008,0.8621856084,-0.0286245525\H,-2.398489534,1.19247319 23,-1.0681280236\H,-1.7170970267,1.5045854654,0.5178628694\H,-3.406809 3759,1.0263084353,0.370937294\C,0.6367561907,-0.3725412859,1.508082264 3\H,0.5115101299,-1.3865340059,1.8882573411\H,-0.1564537322,0.24963506 49,1.9187107429\H,1.5933212495,0.013585718,1.8525453135\O,0.5973431837 ,0.9974294837,-0.5104745501\O,1.605704548,1.6932237587,-0.0837586171\\ Version=EM64L-G09RevD.01\State=2-A\HF=-386.8223546\S2=0.754657\S2-1=0. \S2A=0.750014\RMSD=2.424e-09\RMSF=1.197e-05\ZeroPoint=0.1857341\Therma l=0.1955754\Dipole=-0.3826229,-1.082732,0.1742992\DipoleDeriv=0.055907 4,0.0093129,-0.0332416,0.0187152,0.0683077,0.0050387,0.0164214,-0.0279 163,-0.1278253,-0.1174181,0.0274153,0.040477,-0.0277466,-0.0051086,-0. 0097551,0.056585,-0.0076405,0.0405257,0.0850065,0.0016763,0.0179915,0. 013279,-0.0978319,0.0490807,-0.0003432,0.0717481,0.0438654,-0.0631231, -0.0157692,-0.0147908,-0.0770035,0.0505924,-0.0274599,-0.0418494,-0.02 99641,0.0504048,0.4083612,0.0161166,-0.0237578,0.0839483,0.5462613,-0. 026841,-0.0481772,-0.0779837,0.3575278,0.0490756,-0.0091468,-0.0024947 ,0.0260082,0.0126869,0.0042733,-0.0118836,-0.0106715,0.0681355,-0.0030 149,0.0445342,0.0061656,0.0385277,-0.1437948,-0.0095139,0.0068915,0.02 23429,0.0660999,0.0010956,-0.0056966,-0.0036884,0.001642,0.0736723,0.0 58889,0.0059553,0.0139959,-0.1323538,0.0902063,0.006017,0.0188257,-0.0 259068,0.1296478,-0.0064143,-0.0042817,-0.0139103,0.1113334,0.0478793, 0.0379568,-0.0046656,0.0448734,-0.0113098,0.0521942,0.0295462,0.072113 5,-0.1404509,-0.1126317,-0.0770481,-0.0497956,-0.0624297,-0.0499635,-0 .0489632,-0.0738396,-0.0714007,0.0229239,0.0535722,0.0159708,-0.003642 8,0.0191012,-0.0067882,-0.0046811,0.0138579,-0.0087824,0.0859882,0.071 9198,0.0022643,0.0221069,0.0146374,0.0132015,0.02665,-0.0163351,0.0776 515,-0.1230666,0.0128293,-0.0814587,-0.0743205,-0.0575228,-0.0264545,- 0.0385528,-0.0762129,-0.056402,0.0047672,-0.1567405,0.0694098,0.071964 2,0.0392015,0.0293536,-0.006583,0.0847932,-0.0170558,0.0444457,-0.0051 855,-0.0173424,-0.0057231,-0.0345854,-0.0057044,-0.0544212,-0.0314171, -0.0078284,-0.1147072,0.083571,-0.0205467,0.0185902,-0.0184265,-0.0912 346,0.0678775,0.0265974,0.0453716,0.0498792,-0.0193186,0.0735445,0.072 851,0.0862201,0.0129107,-0.0438184,0.0609385,-0.0200718,0.0174086,-0.0 626588,-0.0289796,-0.0746747,-0.0455462,0.072347,-0.0354564,-0.0241975 ,-0.0069149,0.043963,-0.396447,-0.0998941,-0.0695621,-0.1101312,-0.349 8522,-0.021218,-0.0458251,0.0093047,-0.2297023,-0.0228861,0.0516639,0. 0913857,0.0731448,-0.2209385,0.069675,0.072776,0.0440141,-0.1391623\Po lar=90.7873917,1.6677844,84.2453271,0.3328481,1.134308,75.9998584\PG=C 01 [X(C6H13O2)]\NImag=0\\0.05243734,-0.00167636,0.04703141,0.01735465, 0.00844545,0.34085696,-0.05003657,-0.00092361,-0.01724541,0.51836253,- 0.00044287,-0.04785737,-0.00696570,0.04488607,0.56523138,-0.01981692,- 0.00559803,-0.31394467,0.03566508,-0.01847380,0.57483911,-0.00127914,0 .00195200,-0.00077465,-0.04696390,0.01090107,-0.00337583,0.04959851,-0 .00038297,0.00261919,-0.00112478,0.01325118,-0.28317645,0.08695686,-0. 01443290,0.30708860,-0.00136078,0.03064546,-0.00896592,-0.00394782,0.0 8889395,-0.07972757,0.00277321,-0.09583034,0.08274926,-0.00028578,0.00 031742,0.00025884,-0.23422382,-0.10934362,-0.05991385,0.00310697,0.002 04425,0.00141917,0.25605103,0.00138111,-0.00029767,0.00069593,-0.11303 467,-0.11165059,-0.03582143,-0.02478832,-0.01287208,-0.00901858,0.1198 2281,0.11849879,-0.02674299,-0.01610238,-0.00670647,-0.06118972,-0.036 27738,-0.06883577,0.01078410,0.00515920,0.00247547,0.06439466,0.039984 32,0.07031031,0.00142199,-0.00096766,-0.00145738,-0.15227111,0.0328479 6,0.03712444,-0.00113054,-0.00250160,-0.00070402,-0.02408886,0.0143550 9,0.01058280,0.52215892,-0.00065382,-0.00208360,0.00059240,0.03653097, -0.08984936,-0.02142592,0.02377874,-0.01382540,-0.01124204,-0.01340337 ,0.00703861,0.00794813,0.00055104,0.38834901,0.02783944,-0.01632333,-0 .01369461,0.03820802,-0.02294762,-0.09875733,-0.00993856,0.00638292,0. 00296989,-0.00830625,0.00422714,0.00236709,0.02317446,0.04075276,0.511 57477,0.00122073,-0.00089441,-0.00144007,-0.03352457,-0.00968394,-0.00 827388,0.00078893,-0.00087667,-0.00039565,-0.00350149,0.00215291,0.001 31008,-0.15108660,-0.02877782,-0.02918515,0.47250259,0.00000700,0.0002 3382,0.00010370,0.01052161,0.00830967,0.00489685,0.00049953,-0.0002758 4,0.00033943,0.00330610,-0.00202335,-0.00112061,-0.02407031,-0.0859978 7,-0.01339952,-0.01373852,0.57401693,0.00114866,-0.00007280,0.00065351 ,0.01125479,0.00608833,0.00524855,-0.00042247,-0.00020657,-0.00022958, 0.00329573,-0.00136962,-0.00050305,-0.03540573,-0.01685802,-0.09953785 ,-0.00462687,-0.03653286,0.55876304,0.00007280,0.00000605,0.00022200,- 0.00007700,-0.00114782,0.00007374,-0.00102614,0.00007363,-0.00029652,0 .00033911,0.00011014,0.00008731,0.00204163,-0.02585970,0.00319607,-0.0 4815457,0.02558674,-0.00275601,0.06221549,-0.00025530,-0.00011514,0.00 007984,0.00179911,0.00050931,0.00044525,-0.00035033,0.00081334,-0.0001 3256,0.00018907,0.00042325,-0.00017299,0.00246404,-0.01528655,0.002745 80,0.02326975,-0.30474608,0.01397335,-0.02706111,0.33143443,-0.0000265 3,0.00027293,-0.00017280,0.00072121,0.00004323,0.00069076,-0.00010626, 0.00017025,0.00023344,0.00018576,-0.00005358,-0.00026714,0.00056942,-0 .01426205,-0.00009946,-0.00194635,0.01431269,-0.04801603,0.00090789,-0 .01478533,0.04853423,-0.00068881,0.00012093,0.00058454,0.00104710,0.00 000760,-0.00129121,-0.00007408,-0.00016576,0.00000293,0.00010687,-0.00 011699,0.00046433,-0.00253255,0.00733578,-0.02813751,-0.04882989,0.001 82670,-0.00817635,-0.00095751,0.00038219,-0.00252335,0.05869066,0.0003 1806,0.00023586,0.00004068,0.00072968,-0.00040245,0.00034872,0.0000642 3,0.00013671,0.00004763,0.00003369,-0.00001824,-0.00015002,-0.00270298 ,0.00161939,-0.01567287,0.00327217,-0.06154019,0.06099412,0.00164382,- 0.00692511,0.03172623,-0.00149600,0.06399400,-0.00036349,0.00032857,0. 00056793,0.00058744,-0.00027965,0.00034428,0.00018596,-0.00010742,0.00 017199,-0.00005922,-0.00008009,0.00029145,-0.00141745,0.00273021,-0.01 641908,-0.00997361,0.05909286,-0.28934680,-0.00002293,0.00027472,-0.00 078765,0.00930959,-0.06472331,0.31664824,0.00005055,-0.00002419,0.0002 3293,-0.00179654,-0.00231323,-0.00174406,-0.00001908,0.00014762,-0.000 05892,-0.00050166,0.00068978,0.00055015,-0.02522333,0.00535336,0.00877 469,-0.15992687,0.02321020,0.04322842,-0.00490329,0.00044935,0.0025873 1,-0.00076930,-0.00012413,0.00052309,0.50795323,0.00002778,-0.00019444 ,-0.00001733,-0.00186418,-0.00108417,-0.00113732,-0.00034677,0.0003852 0,-0.00020831,-0.00079752,0.00072895,0.00004411,-0.01164257,0.00559684 ,0.00948703,0.02014351,-0.08893125,-0.01340303,0.03012320,-0.00772520, -0.01668424,-0.00681841,0.00188468,0.00382117,0.03861932,0.50586533,-0 .00015267,0.00004047,0.00025969,-0.00326716,-0.00234212,-0.00150335,0. 00025090,-0.00012314,0.00001923,-0.00127680,0.00034266,0.00074268,-0.0 0923307,0.00784982,0.00963407,0.04073646,-0.01221995,-0.10682854,-0.00 203504,0.00096373,0.00021519,0.02990024,-0.00927368,-0.01461190,0.0353 3742,-0.00101748,0.58089507,0.00016441,-0.00005523,-0.00019122,0.00008 814,0.00020007,-0.00011927,-0.00003941,0.00004455,0.00000911,-0.000005 24,-0.00001797,-0.00012807,0.00146745,-0.00043832,0.00087471,-0.000223 01,-0.00763415,0.03052833,0.00103928,-0.00000128,-0.00068921,-0.005152 01,0.00158200,0.00275471,-0.04885061,0.00115369,-0.00548016,0.05429266 ,0.00001358,-0.00002185,-0.00001746,-0.00009930,0.00001624,-0.00018176 ,0.00000626,-0.00000438,0.00001891,-0.00002070,-0.00000353,0.00003491, -0.00009171,-0.00009739,0.00082082,-0.00031459,0.00167149,-0.00846916, -0.00048096,0.00024922,-0.00018147,0.00185867,0.00027274,-0.00068196,0 .00086136,-0.06672705,0.06609749,-0.00417434,0.07483384,-0.00008004,0. 00002304,0.00015037,0.00011626,0.00011256,0.00007607,0.00000865,-0.000 03158,-0.00000528,0.00011346,-0.00001269,0.00004623,-0.00087558,-0.000 29920,-0.00081358,0.00070834,0.00314549,-0.01433173,0.00019200,-0.0005 4093,0.00016023,0.00261577,-0.00137853,0.00010923,-0.00366202,0.067213 62,-0.28683527,0.00413390,-0.07249244,0.31354127,0.00000975,-0.0000249 7,0.00005808,-0.00119433,-0.00103430,-0.00070994,0.00000056,0.00006407 ,-0.00004151,-0.00049420,0.00028414,0.00020292,-0.00285629,0.00300495, 0.00400871,-0.02406241,-0.01521805,-0.01361327,0.00053166,0.00045991,- 0.00072401,0.00086446,-0.00057064,0.00032965,-0.17879670,-0.10147249,- 0.08156899,-0.00047367,0.00034087,-0.00057063,0.19807140,-0.00000358,- 0.00000494,-0.00002131,0.00015496,0.00014057,0.00005730,-0.00000043,-0 .00000301,0.00001290,0.00010444,-0.00005259,-0.00004455,0.00167155,0.0 0013883,-0.00066464,0.00693468,0.00359321,0.00349065,0.00012732,0.0007 2908,0.00052780,-0.00045783,0.00000949,0.00015902,-0.10183757,-0.12340 532,-0.06175533,0.00672871,0.00460713,0.00348103,0.10654916,0.13909834 ,-0.00002153,0.00002012,0.00001010,0.00050326,0.00034968,0.00042594,0. 00000650,-0.00003349,-0.00000843,0.00023725,-0.00010260,-0.00007241,0. 00211750,-0.00121943,-0.00196270,0.01406246,0.00820629,0.00618107,-0.0 0077330,0.00025703,0.00052804,-0.00044127,0.00050909,0.00058631,-0.083 08180,-0.06198845,-0.09996806,-0.02294387,-0.01733247,-0.01435093,0.08 734851,0.06922514,0.10521119,0.00009312,0.00000802,-0.00007919,-0.0001 4546,-0.00010104,-0.00004562,0.00014895,-0.00011720,0.00004667,-0.0000 7325,-0.00012846,0.00002322,0.00116111,0.00059833,-0.00032624,-0.00670 577,0.03178826,-0.00238957,-0.00500967,0.00210083,0.00259294,0.0013766 2,-0.00053724,-0.00081752,-0.08732399,0.02536628,-0.00129338,-0.000303 46,0.00134341,-0.00022461,0.00653430,-0.02283807,0.00264209,0.57276004 ,0.00005966,0.00001219,-0.00002695,-0.00029115,-0.00031877,-0.00018749 ,0.00001013,-0.00004353,0.00001613,-0.00016161,0.00010102,0.00004058,- 0.00027445,0.00171276,0.00056816,0.00603150,-0.00734190,-0.00114385,-0 .00035558,0.00131148,0.00035054,-0.00125210,0.00085797,0.00021135,0.02 430807,-0.19235086,0.00891023,0.00245675,-0.01071909,0.00038674,0.0060 9725,-0.02139984,0.00230192,0.02875095,0.48681852,-0.00001922,-0.00003 940,-0.00000358,0.00008150,0.00012201,0.00009225,-0.00006909,0.0000177 9,-0.00004695,0.00004918,0.00006515,-0.00001998,-0.00095911,0.00080099 ,0.00018608,0.00267086,-0.01503222,0.00131305,0.00325395,-0.00109815,- 0.00097917,0.00009655,-0.00130709,0.00070320,-0.00319071,0.01043493,-0 .08216222,-0.00782456,0.03312151,-0.00073822,0.00443892,-0.01588549,0. 00164685,-0.00499532,0.00861611,0.57345222,-0.00002775,0.00002347,0.00 003113,-0.00000010,-0.00005826,0.00006130,0.00001449,-0.00003385,-0.00 000299,-0.00000065,0.00002121,0.00000317,-0.00009459,0.00029045,-0.000 26429,0.00045435,-0.00014256,-0.00137284,0.00009325,-0.00017684,0.0001 3922,0.00003523,0.00004430,0.00035327,-0.00085583,0.00265183,-0.008411 82,0.00021554,0.00204834,-0.00026743,0.00003388,-0.00034048,0.00054074 ,-0.04780112,-0.00084558,0.00314386,0.04672089,0.00000975,0.00000134,- 0.00001227,0.00005353,0.00001478,0.00003634,-0.00000035,0.00000034,0.0 0000005,0.00001153,-0.00000898,-0.00000503,0.00020290,-0.00009183,-0.0 0008307,-0.00086901,0.00178253,0.00090020,-0.00045579,0.00025648,-0.00 022850,0.00054794,0.00000585,-0.00087461,0.00026483,-0.01070449,0.0331 0744,0.00173342,-0.00649410,0.00001887,-0.00062245,0.00103423,-0.00019 253,-0.00044734,-0.06898985,0.07238334,-0.00096529,0.07731491,-0.00001 260,0.00002315,0.00002345,-0.00004665,-0.00010544,0.00004586,0.0000224 1,-0.00003508,-0.00000499,-0.00002780,0.00001959,-0.00000410,0.0001600 5,0.00036814,-0.00022140,-0.00003719,-0.00037619,0.00101766,-0.0000616 7,-0.00005569,0.00023054,-0.00071124,0.00042193,0.00010874,0.00013821, 0.00032714,-0.00140604,0.00026981,0.00018020,0.00155618,0.00013449,0.0 0056202,0.00042564,0.00202102,0.07330890,-0.29071981,-0.00270835,-0.08 156818,0.31394718,-0.00000241,0.00000346,-0.00000452,0.00003704,-0.000 01201,0.00004820,0.00001744,-0.00002862,-0.00001443,0.00002471,-0.0000 0488,-0.00001245,-0.00001376,0.00053357,-0.00008942,0.00064768,-0.0004 1688,0.00039311,0.00006652,-0.00014776,-0.00009271,-0.00002182,0.00002 643,0.00001497,0.00692245,0.00550373,0.00592047,0.00015792,-0.00083166 ,0.00009483,0.00060379,0.00254182,0.00011665,-0.15771533,-0.09978452,- 0.08881574,-0.00003104,0.00112043,0.00109883,0.16982604,-0.00006850,0. 00001437,0.00006593,0.00013092,0.00005718,0.00018502,-0.00001224,0.000 01769,-0.00001972,0.00007416,-0.00002338,-0.00001321,0.00074864,-0.000 86316,-0.00088106,-0.00048995,0.00098848,0.00007230,0.00004740,0.00018 739,0.00022734,0.00011995,-0.00006606,0.00002911,-0.02202264,-0.018812 54,-0.01677899,-0.00031340,0.00136287,0.00035099,0.00233145,-0.0061511 3,0.00078986,-0.09804470,-0.13753282,-0.07918809,0.00682396,0.00552530 ,0.00473269,0.10752194,0.15190968,0.00000124,-0.00002564,0.00000031,0. 00003376,0.00012403,-0.00010580,-0.00003657,0.00007537,0.00001029,0.00 003728,-0.00004176,0.00000422,0.00018568,-0.00119122,0.00011210,-0.000 37724,-0.00051348,-0.00018706,0.00018512,0.00003554,0.00001799,-0.0000 7983,0.00001261,-0.00000274,0.00322669,0.00260190,0.00154405,0.0005786 0,-0.00027509,0.00055755,0.00001307,0.00117731,0.00098947,-0.08715566, -0.07906130,-0.11684982,-0.02054867,-0.01843842,-0.01537587,0.09704008 ,0.08568793,0.12267435,0.00001492,-0.00000206,0.00000450,-0.00001918,- 0.00001068,-0.00004060,0.00001681,0.00002019,0.00000526,-0.00001541,-0 .00002675,0.00000173,0.00061764,-0.00054336,-0.00003882,0.00137767,0.0 0188638,-0.00081321,-0.00055782,0.00012994,0.00030331,0.00008702,-0.00 012291,-0.00005568,-0.00619269,-0.00046323,0.00237907,-0.00009043,0.00 018623,-0.00045792,0.00087912,0.00026351,0.00015741,-0.27294588,0.0339 2104,0.09005751,0.00100456,-0.00065181,-0.00068182,-0.01780645,0.00334 978,0.00816543,0.29446328,-0.00004973,-0.00001823,0.00003021,0.0002357 7,0.00022818,0.00009819,-0.00007154,0.00006796,-0.00001515,0.00012203, -0.00001132,-0.00002003,-0.00039701,-0.00092951,-0.00029000,-0.0000611 9,-0.00659977,0.00179235,0.00175815,-0.00069138,-0.00080607,-0.0002693 9,0.00006663,0.00000142,0.03164095,-0.00462890,-0.01365420,-0.00022491 ,0.00116723,0.00052701,-0.00036901,0.00134156,-0.00064282,0.03220314,- 0.05186314,-0.01295207,-0.00917491,0.00046005,0.00242224,-0.01651901,0 .00282300,0.00846587,-0.03822458,0.05797975,-0.00001422,0.00001024,0.0 0000618,0.00002457,0.00000107,0.00001234,-0.00000238,0.00000019,0.0000 0658,0.00001111,-0.00000588,-0.00000854,0.00017506,-0.00022204,-0.0001 5198,0.00001310,0.00014440,0.00040222,0.00012145,-0.00001181,0.0003483 7,-0.00028274,0.00019049,0.00036708,-0.00366865,0.00077237,0.00025985, -0.00025450,-0.00040636,0.00024205,0.00020857,-0.00035098,-0.00007245, 0.08998318,-0.01376220,-0.08465457,0.02909089,-0.00488209,-0.00997042, -0.01589474,0.00363468,0.00656627,-0.09933231,0.01473103,0.08627687,-0 .00434761,0.00241762,0.00281234,-0.00057020,0.00224627,0.03029023,0.00 094580,-0.00068947,-0.00005699,0.00077971,-0.00033272,0.00065715,-0.08 191526,-0.00138161,-0.00605733,-0.00124988,0.00112497,-0.02997899,0.00 026178,-0.00004552,0.00040796,-0.00466148,-0.00249905,-0.00293991,-0.0 0010210,-0.00029971,-0.00101027,-0.00096353,-0.00017858,-0.00094728,0. 00027610,0.00021221,-0.00027008,-0.00013402,-0.00023643,-0.00000417,0. 00012054,0.00001060,0.00013605,-0.00034924,0.00035087,-0.00022409,0.00 002417,0.00010357,0.00006882,0.59499915,0.00304040,-0.00128513,-0.0019 8750,-0.00027321,0.00232055,-0.01898174,-0.00035097,0.00042858,0.00008 310,-0.00028371,0.00022762,0.00094770,-0.00289477,-0.07458639,-0.01510 302,-0.00021588,0.00295513,-0.01362356,0.00036155,-0.00005805,-0.00012 131,-0.00241376,-0.00120702,-0.00126527,-0.00043616,-0.00067099,0.0003 8082,-0.00052922,0.00072689,-0.00060025,0.00004111,0.00007781,-0.00049 748,0.00000685,-0.00060251,0.00003723,0.00000231,-0.00005642,-0.000115 47,0.00030731,-0.00005817,0.00053793,0.00004472,0.00010193,0.00001801, 0.00016971,0.58793691,0.00110626,-0.00069758,0.00017459,0.00386736,-0. 00527330,-0.01917329,-0.00050418,0.00050176,-0.00000297,-0.00120951,0. 00081105,0.00080979,-0.00070266,-0.01080424,-0.19106402,-0.00607505,-0 .00217020,-0.01459735,0.00036068,0.00026428,0.00016936,-0.00053786,-0. 00022163,0.00060763,0.00031309,0.00031598,0.00064204,-0.00018509,0.000 11715,-0.00019234,0.00060142,-0.00021363,-0.00028384,-0.00010155,0.000 45226,-0.00018392,-0.00009303,-0.00003407,-0.00010484,-0.00023149,-0.0 0035539,-0.00004558,-0.00010711,-0.00009641,-0.00008230,-0.00473577,0. 00526874,0.47892704,-0.00003192,0.00013843,-0.00012768,-0.00023275,-0. 00010037,0.00010605,-0.00006687,0.00026557,0.00050947,0.00006528,-0.00 009566,0.00009357,-0.00179104,0.00174158,-0.00135437,0.00007425,0.0000 9624,-0.00027120,0.00005105,-0.00003496,-0.00017771,0.00000137,-0.0000 1097,0.00017558,0.00023517,0.00039622,-0.00039087,-0.00037511,0.000035 40,0.00028872,0.00004213,-0.00010021,0.00014820,0.00001477,0.00029414, 0.00011776,-0.00007619,-0.00011031,-0.00003671,-0.00005408,-0.00023108 ,-0.00004092,-0.00004276,-0.00002714,-0.00004490,-0.04942065,-0.028975 51,0.01142206,0.04926246,-0.00005128,0.00026524,0.00010030,0.00024226, -0.00022258,-0.00014924,-0.00004454,0.00043044,-0.00028155,0.00011666, 0.00001827,-0.00005971,0.00051162,-0.00105596,-0.00135441,-0.00046798, 0.00016441,-0.00008102,0.00016198,0.00023398,0.00010600,0.00005985,0.0 0014792,0.00002497,-0.00007015,-0.00013962,0.00023414,0.00023399,-0.00 004950,-0.00021038,0.00003846,0.00006353,-0.00010350,-0.00005026,-0.00 013696,-0.00020793,0.00001011,0.00010739,0.00001275,-0.00005232,0.0001 9262,0.00003505,0.00006456,0.00003881,0.00003853,-0.02887417,-0.279815 96,0.08693175,0.03180126,0.30285877,-0.00025417,-0.00030707,0.00024039 ,-0.00003392,0.00014558,0.00098316,0.00050915,-0.00060046,-0.00040018, -0.00012574,-0.00004932,-0.00005779,0.00430959,0.03122053,-0.00839937, 0.00001179,0.00026289,0.00110447,-0.00028523,-0.00051865,-0.00040897,0 .00034930,-0.00016181,0.00029829,-0.00029732,-0.00008927,0.00003676,-0 .00028240,0.00010921,-0.00001948,-0.00001213,-0.00000533,0.00004531,0. 00008742,-0.00004907,0.00009622,0.00007557,-0.00000751,0.00003830,0.00 002296,0.00000898,-0.00009271,0.00000692,-0.00006182,0.00000749,0.0110 5161,0.08476844,-0.07909147,-0.01160055,-0.09460854,0.08565674,0.00015 655,0.00024492,-0.00000348,0.00065852,-0.00011955,0.00041398,-0.000036 59,-0.00003432,-0.00019622,0.00036964,0.00003410,-0.00028940,0.0007181 9,-0.00176577,0.00030002,0.00010018,-0.00053711,0.00023037,-0.00007194 ,-0.00000371,-0.00011097,0.00005257,0.00015424,0.00013485,-0.00080812, -0.00041706,-0.00061217,-0.00100228,-0.00060517,-0.00093668,0.00005178 ,0.00003529,-0.00006284,-0.00062722,-0.00012009,-0.00032659,0.00010727 ,0.00001294,0.00008257,-0.00014007,0.00039837,-0.00036176,-0.00005701, -0.00004548,-0.00003670,-0.19321112,0.11463852,0.07299372,0.00344743,- 0.00349417,-0.00269933,0.20829516,0.00020809,0.00043643,0.00001165,-0. 00042580,0.00030800,0.00003625,-0.00021748,0.00036130,0.00009296,0.000 19676,-0.00002334,-0.00005212,-0.00088464,-0.00180185,0.00179529,0.000 52242,-0.00039906,-0.00043433,0.00000788,0.00014215,-0.00001697,-0.000 18106,0.00007686,0.00006983,0.00032474,0.00045531,-0.00081440,-0.00074 508,-0.00062325,0.00030906,0.00006876,-0.00013909,0.00042947,0.0003076 5,0.00047295,0.00039158,-0.00003499,-0.00016676,0.00003153,0.00029056, -0.00027001,0.00020327,-0.00001257,-0.00000514,-0.00001873,0.11361907, -0.13593868,-0.05862103,0.02186504,-0.01532810,-0.01167713,-0.12529649 ,0.14380460,0.00172661,-0.00092133,-0.00087199,-0.00155058,0.00084904, -0.00673282,-0.00028769,-0.00002834,0.00019457,-0.00007237,0.00012646, 0.00003710,0.02623312,-0.01995118,-0.01176562,0.00082324,0.00024142,0. 00064299,0.00005106,0.00016394,0.00007087,-0.00005721,0.00011314,0.000 08669,-0.00054730,-0.00044763,-0.00018989,-0.00066239,-0.00030283,0.00 008494,0.00004826,0.00011804,0.00029688,-0.00044854,-0.00020233,-0.000 25601,0.00020210,0.00003792,0.00017506,-0.00046737,0.00080045,-0.00031 357,0.00017684,0.00008965,0.00010525,0.07097465,-0.05591398,-0.0844128 7,-0.00983644,0.00624567,0.00423252,-0.07909712,0.06289091,0.09256864, 0.00006831,0.00014503,0.00000428,0.00093998,0.00062147,0.00068710,-0.0 0002969,0.00007080,-0.00014000,0.00033548,-0.00016471,0.00016913,-0.00 147214,0.00084275,-0.00006364,0.00060441,0.00018304,0.00052159,-0.0000 3938,-0.00011721,-0.00002148,0.00013633,-0.00012941,-0.00001491,0.0000 1460,-0.00025094,0.00026557,0.00016625,0.00021787,-0.00036668,-0.00003 685,0.00002877,-0.00019777,0.00010417,-0.00008194,-0.00005297,-0.00003 680,0.00002822,-0.00006930,0.00000700,-0.00012478,0.00006104,-0.000027 21,0.00000971,-0.00000522,-0.26201017,-0.08485073,-0.07557023,-0.00145 858,0.00019450,0.00005729,-0.01851533,-0.00897355,-0.00712394,0.281409 75,0.00014984,-0.00001134,0.00017662,-0.00027049,-0.00005768,-0.000086 91,-0.00013048,-0.00016701,-0.00009914,0.00016313,0.00023962,-0.000358 67,0.00001739,-0.00093704,0.00032078,0.00025366,0.00055236,-0.00043239 ,0.00014559,0.00020955,0.00028647,-0.00026695,0.00015178,-0.00002787,0 .00017624,0.00009350,-0.00002100,0.00005714,-0.00022893,0.00008897,0.0 0000659,0.00000309,0.00012276,-0.00007289,0.00002051,-0.00004335,0.000 03753,0.00003899,0.00006102,0.00001334,0.00013570,-0.00004867,0.000000 79,0.00001690,0.00001867,-0.08528820,-0.08153828,-0.03196012,-0.026286 35,-0.00917476,-0.01022138,0.01740052,0.00747023,0.00694612,0.09384916 ,0.08447671,0.00010366,0.00033699,0.00036903,-0.00121191,0.00011681,0. 00161516,0.00009940,0.00000499,-0.00000605,0.00093940,-0.00008040,-0.0 0049771,-0.03170118,-0.01394682,-0.01203331,0.00154157,0.00174543,-0.0 0625459,0.00008763,-0.00013956,0.00005449,-0.00168705,-0.00087464,-0.0 0093026,0.00097470,0.00015281,-0.00043113,-0.00004836,-0.00011435,0.00 049138,-0.00005503,-0.00001482,0.00022593,-0.00008137,-0.00003059,0.00 008380,0.00002276,-0.00006312,0.00001694,-0.00000355,0.00007542,-0.000 00272,-0.00001065,0.00007872,0.00001425,-0.07254055,-0.03004880,-0.072 48802,0.01133557,0.00329716,0.00321565,0.01045902,0.00539899,0.0034763 2,0.08097063,0.03460346,0.08113132,0.00073905,-0.00046707,0.00006668,0 .00072358,0.02772380,-0.00874623,-0.00437310,0.00226462,0.00216713,0.0 0021744,-0.00113459,-0.00121968,-0.07199920,0.02130677,-0.02955579,-0. 00398731,-0.03538342,0.00725255,-0.00472564,-0.00280720,-0.00146309,0. 00109442,-0.00028703,0.00135612,0.00067613,0.00046243,0.00019160,-0.00 005694,-0.00013603,0.00007707,0.00013296,0.00008971,-0.00015145,-0.003 38255,0.00159685,0.00254601,0.00006557,0.00013457,0.00023102,-0.001771 54,-0.00082270,-0.00096324,-0.00081657,-0.00075493,-0.00031012,-0.0003 8212,0.00060481,0.00112997,0.00006869,-0.00088892,0.00000987,0.0006549 8,-0.00077370,-0.00070386,-0.00001726,-0.00025540,-0.00020805,0.379972 82,-0.00149299,0.00174638,0.00040468,0.00891662,-0.04344374,0.00940890 ,0.00453946,-0.00275087,-0.00335443,-0.00192117,0.00097054,0.00050377, 0.03753391,-0.08211177,0.03894111,-0.00859605,-0.02635781,0.00098155,- 0.00193473,-0.00022018,0.00029086,0.00093953,0.00040170,0.00147083,0.0 0077940,0.00095960,0.00052102,-0.00002586,-0.00004894,-0.00008667,0.00 033221,0.00001242,-0.00022021,-0.00010915,0.00036082,-0.00017542,-0.00 001188,-0.00003071,-0.00004872,0.00006551,0.00028491,0.00018821,0.0000 4580,0.00013494,0.00009670,-0.00058491,-0.02125564,0.01620529,-0.00018 247,0.00110334,0.00316927,0.00007449,0.00124989,-0.00163808,-0.0006561 4,-0.00030782,-0.00083976,0.14456768,0.32797279,-0.00027794,-0.0000744 5,0.00111462,-0.00280896,-0.00396888,0.00294778,0.00081166,-0.00147949 ,0.00049282,-0.00004854,0.00045338,0.00032786,-0.03470013,0.02792006,- 0.07700313,0.00004157,-0.01350569,0.00424975,-0.00274346,-0.00195637,- 0.00099620,0.00043974,-0.00087428,0.00081512,0.00044643,-0.00016412,-0 .00011352,-0.00026711,0.00000319,0.00016378,-0.00007540,0.00015030,0.0 0007270,0.00079010,-0.00068173,-0.00086524,-0.00013591,-0.00008227,0.0 0007010,0.00088731,0.00053489,0.00059366,0.00031044,0.00034224,0.00024 027,0.00243394,0.04243148,-0.01763781,-0.00127323,-0.00055373,-0.00808 241,0.00032808,0.00007578,0.00233614,-0.00129909,-0.00083458,0.0017996 3,0.17005248,-0.00129495,0.16251490,0.00025045,-0.00034178,-0.00030634 ,-0.00080136,0.00493337,-0.00039272,0.00040008,0.00101687,0.00028288,0 .00179412,0.00099442,0.00025798,-0.01311167,-0.02904450,0.00694126,0.0 0348160,-0.00289579,0.00197296,-0.00118958,-0.00024295,-0.00053335,0.0 0019482,0.00061175,-0.00006052,0.00021799,-0.00007511,-0.00024933,-0.0 0005599,0.00002105,0.00003985,-0.00011744,0.00013605,0.00006333,-0.000 02536,-0.00012288,-0.00019863,0.00005850,-0.00000831,0.00009887,-0.000 40485,0.00023256,0.00026001,0.00008621,0.00011553,0.00014972,0.0019101 5,0.00200663,-0.00174105,0.00028735,0.00055854,-0.00090069,-0.00014259 ,0.00013439,0.00061892,-0.00014284,0.00029983,0.00101331,-0.29283342,- 0.18227926,-0.13291201,0.30014381,-0.00013788,-0.00070653,-0.00057409, -0.00027028,0.00092730,-0.00042606,-0.00100509,0.00076923,0.00005130,- 0.00057033,-0.00126161,-0.00028601,-0.04447646,-0.03493778,-0.01932228 ,0.00240543,-0.01005492,0.00433436,-0.00285777,-0.00073198,-0.00117483 ,0.00023912,0.00029750,-0.00017387,0.00000285,-0.00059459,-0.00044753, -0.00003057,0.00011035,-0.00000470,-0.00030702,0.00030664,0.00012161,- 0.00002736,-0.00036895,-0.00006142,-0.00016887,0.00000097,-0.00016653, -0.00013042,0.00027809,0.00045057,0.00014502,0.00032046,0.00000370,0.0 0015548,0.00229785,-0.00042068,-0.00047884,0.00029871,-0.00132753,-0.0 0055446,-0.00008245,0.00078296,-0.00084191,-0.00098609,0.00034209,-0.1 5504023,-0.15866986,-0.04644079,0.20394959,0.20278766,-0.00013744,0.00 001560,-0.00006711,0.00023886,-0.00021239,0.00145934,0.00006572,0.0003 3136,0.00007436,0.00009823,-0.00008972,-0.00043923,0.01252417,-0.00876 087,0.00507941,0.00041157,0.00237927,0.00025629,0.00023524,0.00020852, 0.00047391,0.00016263,0.00023321,0.00039224,-0.00008235,-0.00001388,-0 .00019871,-0.00007296,-0.00004802,0.00010755,-0.00002170,-0.00000543,0 .00007338,-0.00022806,-0.00001741,-0.00009420,0.00014131,-0.00001247,0 .00015181,-0.00001098,0.00004085,-0.00009439,-0.00003029,-0.00004038,0 .00008519,-0.00006732,0.00378492,-0.00196984,0.00095759,0.00058370,0.0 0059708,-0.00020937,-0.00010186,0.00023479,0.00218858,0.00150920,0.000 14989,-0.14175899,-0.06452395,-0.07304080,0.12559556,0.06473973,0.0667 6904\\-0.00000320,-0.00000012,-0.00001152,-0.00001891,-0.00000472,0.00 001135,0.00000202,-0.00001427,0.00000269,-0.00000151,0.00000558,0.0000 0389,-0.00000335,-0.00004721,0.00000709,0.00001607,0.00001693,0.000000 68,0.00000316,-0.00000981,0.00000428,0.00000524,0.00000431,-0.00000758 ,0.00001105,0.00001118,0.00001072,0.00000384,0.00000064,0.00001420,-0. 00000492,-0.00000410,-0.00000526,0.00000377,-0.00001300,-0.00000398,0. 00000179,0.00000333,-0.00000868,0.00000736,0.00000549,0.00000750,-0.00 000903,-0.00000175,0.00000610,-0.00000652,0.00000129,-0.00002126,0.000 00095,-0.00001125,0.00000608,-0.00001705,0.00000610,-0.00000108,0.0000 1102,0.00000494,-0.00000315,0.00000195,0.00004893,-0.00001623,-0.00000 371,-0.00000247,0.00000417\\\@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 4 days 23 hours 7 minutes 55.0 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 02:06:36 2018.