Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/10307052/Gau-147327.inp" -scrdir="/scratch/10307052/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 147332. 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 3-Jul-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=2-mp-15-p06-avtz.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; ---- M006 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.82955 2.06439 -1.31092 6 -0.71046 1.89045 -0.23604 1 0.18496 2.41838 0.10705 1 -1.57882 2.31147 0.28214 6 -0.57523 0.39365 0.06348 6 0.59034 -0.25402 -0.73966 1 0.35938 -0.08748 -1.80388 1 0.5445 -1.33646 -0.57264 6 1.95859 0.25759 -0.41158 1 2.23542 1.25575 -0.74571 6 3.01882 -0.61755 0.1746 1 3.4198 -1.33353 -0.56651 1 2.63218 -1.22753 1.00448 1 3.86939 -0.03623 0.54896 6 -0.45785 0.13264 1.5675 1 0.46211 0.58205 1.95701 1 -0.42658 -0.94109 1.77722 1 -1.30931 0.5717 2.10113 8 -1.8367 -0.11561 -0.44669 8 -1.89373 -1.56362 -0.25615 1 -2.66528 -1.62416 0.33457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0954 estimate D2E/DX2 ! ! R2 R(2,3) 1.0946 estimate D2E/DX2 ! ! R3 R(2,4) 1.0954 estimate D2E/DX2 ! ! R4 R(2,5) 1.5324 estimate D2E/DX2 ! ! R5 R(5,6) 1.5566 estimate D2E/DX2 ! ! R6 R(5,15) 1.531 estimate D2E/DX2 ! ! R7 R(5,19) 1.4529 estimate D2E/DX2 ! ! R8 R(6,7) 1.1017 estimate D2E/DX2 ! ! R9 R(6,8) 1.0962 estimate D2E/DX2 ! ! R10 R(6,9) 1.4972 estimate D2E/DX2 ! ! R11 R(9,10) 1.0884 estimate D2E/DX2 ! ! R12 R(9,11) 1.4945 estimate D2E/DX2 ! ! R13 R(11,12) 1.1057 estimate D2E/DX2 ! ! R14 R(11,13) 1.1001 estimate D2E/DX2 ! ! R15 R(11,14) 1.0962 estimate D2E/DX2 ! ! R16 R(15,16) 1.0955 estimate D2E/DX2 ! ! R17 R(15,17) 1.0945 estimate D2E/DX2 ! ! R18 R(15,18) 1.0966 estimate D2E/DX2 ! ! R19 R(19,20) 1.4616 estimate D2E/DX2 ! ! R20 R(20,21) 0.9736 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6583 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4815 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.8851 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3508 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.7325 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.6661 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.8162 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.4255 estimate D2E/DX2 ! ! A9 A(2,5,19) 101.3683 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.2415 estimate D2E/DX2 ! ! A11 A(6,5,19) 108.8512 estimate D2E/DX2 ! ! A12 A(15,5,19) 110.5948 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.1729 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.513 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.408 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.7202 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.5868 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.0146 estimate D2E/DX2 ! ! A19 A(6,9,10) 118.5917 estimate D2E/DX2 ! ! A20 A(6,9,11) 122.2883 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.4894 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.934 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.7914 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.9561 estimate D2E/DX2 ! ! A25 A(12,11,13) 105.9035 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.9118 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.007 estimate D2E/DX2 ! ! A28 A(5,15,16) 110.1048 estimate D2E/DX2 ! ! A29 A(5,15,17) 110.958 estimate D2E/DX2 ! ! A30 A(5,15,18) 110.5027 estimate D2E/DX2 ! ! A31 A(16,15,17) 108.0808 estimate D2E/DX2 ! ! A32 A(16,15,18) 108.348 estimate D2E/DX2 ! ! A33 A(17,15,18) 108.7683 estimate D2E/DX2 ! ! A34 A(5,19,20) 109.594 estimate D2E/DX2 ! ! A35 A(19,20,21) 99.8821 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 55.4987 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -177.9843 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -60.3175 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -64.5441 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.9728 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 179.6397 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 175.9329 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -57.5502 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 60.1166 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -59.0562 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -172.9866 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 63.8373 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 174.8721 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 60.9417 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -62.2344 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 52.1071 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -61.8233 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 175.0006 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -64.039 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 176.3496 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.615 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 62.2445 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -57.3668 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -178.1014 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -175.9806 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 64.4081 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -56.3265 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 179.5796 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 61.5972 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -62.1527 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -72.5321 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 116.7146 estimate D2E/DX2 ! ! D33 D(7,6,9,10) 47.9865 estimate D2E/DX2 ! ! D34 D(7,6,9,11) -122.7669 estimate D2E/DX2 ! ! D35 D(8,6,9,10) 165.6255 estimate D2E/DX2 ! ! D36 D(8,6,9,11) -5.1279 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 72.4647 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -46.1638 estimate D2E/DX2 ! ! D39 D(6,9,11,14) -167.5048 estimate D2E/DX2 ! ! D40 D(10,9,11,12) -98.2978 estimate D2E/DX2 ! ! D41 D(10,9,11,13) 143.0738 estimate D2E/DX2 ! ! D42 D(10,9,11,14) 21.7327 estimate D2E/DX2 ! ! D43 D(5,19,20,21) 118.2467 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.829552 2.064391 -1.310924 2 6 0 -0.710460 1.890449 -0.236039 3 1 0 0.184963 2.418381 0.107052 4 1 0 -1.578816 2.311472 0.282144 5 6 0 -0.575231 0.393653 0.063478 6 6 0 0.590340 -0.254024 -0.739663 7 1 0 0.359380 -0.087482 -1.803884 8 1 0 0.544496 -1.336456 -0.572636 9 6 0 1.958593 0.257591 -0.411581 10 1 0 2.235421 1.255749 -0.745711 11 6 0 3.018818 -0.617545 0.174601 12 1 0 3.419800 -1.333528 -0.566511 13 1 0 2.632176 -1.227531 1.004481 14 1 0 3.869393 -0.036234 0.548963 15 6 0 -0.457849 0.132636 1.567504 16 1 0 0.462112 0.582053 1.957006 17 1 0 -0.426577 -0.941088 1.777217 18 1 0 -1.309313 0.571695 2.101130 19 8 0 -1.836703 -0.115613 -0.446692 20 8 0 -1.893730 -1.563617 -0.256145 21 1 0 -2.665276 -1.624156 0.334571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095361 0.000000 3 H 1.779102 1.094626 0.000000 4 H 1.777726 1.095361 1.775670 0.000000 5 C 2.178308 1.532448 2.163173 2.175552 0.000000 6 C 2.778035 2.558219 2.832491 3.511566 1.556623 7 H 2.507414 2.741333 3.156176 3.723318 2.142902 8 H 3.741502 3.478668 3.832759 4.306563 2.156782 9 C 3.441961 3.133829 2.843195 4.148849 2.581561 10 H 3.219849 3.056276 2.506650 4.088941 3.049223 11 C 4.920317 4.512890 4.153570 5.452426 3.735245 12 H 5.491539 5.249980 4.999468 6.244390 4.397762 13 H 5.308617 4.736444 4.481842 5.547861 3.714994 14 H 5.472832 5.030247 4.449207 5.938510 4.491679 15 C 3.486429 2.531104 2.787608 2.766956 1.531014 16 H 3.813802 2.810031 2.621305 3.156175 2.167262 17 H 4.328037 3.485885 3.801245 3.760591 2.177276 18 H 3.755053 2.749563 3.101525 2.531436 2.173155 19 O 2.552189 2.310213 3.288600 2.547243 1.452906 20 O 3.925236 3.651178 4.506571 3.924951 2.381492 21 H 4.436543 4.061939 4.951538 4.083174 2.917762 6 7 8 9 10 6 C 0.000000 7 H 1.101656 0.000000 8 H 1.096202 1.763569 0.000000 9 C 1.497165 2.148270 2.136959 0.000000 10 H 2.232878 2.538411 3.099792 1.088391 0.000000 11 C 2.620216 3.356781 2.682809 1.494506 2.229331 12 H 3.033340 3.528441 2.875312 2.165823 2.852932 13 H 2.856370 3.788433 2.618696 2.159753 3.063865 14 H 3.529898 4.225956 3.742125 2.158734 2.452604 15 C 2.563440 3.475999 2.782647 3.125953 3.723715 16 H 2.826215 3.821403 3.175933 2.820449 3.301995 17 H 2.800154 3.764393 2.573151 3.452058 4.275218 18 H 3.515764 4.297463 3.771826 4.134197 4.597562 19 O 2.448577 2.581771 2.678886 3.813763 4.307231 20 O 2.849461 3.106602 2.469153 4.263960 5.023782 21 H 3.691920 4.010349 3.347900 5.047562 5.785991 11 12 13 14 15 11 C 0.000000 12 H 1.105742 0.000000 13 H 1.100125 1.760569 0.000000 14 H 1.096151 1.769008 1.776905 0.000000 15 C 3.819707 4.662598 3.422763 4.448704 0.000000 16 H 3.339573 4.334225 2.981791 3.738239 1.095452 17 H 3.813634 4.521248 3.167829 4.558808 1.094459 18 H 4.884519 5.754189 4.469361 5.440386 1.096595 19 O 4.920775 5.397082 4.828369 5.792854 2.453539 20 O 5.021327 5.327558 4.710197 6.016202 2.874843 21 H 5.774754 6.158292 5.354352 6.728251 3.078827 16 17 18 19 20 16 H 0.000000 17 H 1.772583 0.000000 18 H 1.777309 1.781195 0.000000 19 O 3.398390 2.759644 2.691083 0.000000 20 O 3.879682 2.583533 3.233859 1.461600 0.000000 21 H 4.156947 2.749470 3.127479 1.890134 0.973598 21 21 H 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 -0.829552 2.064391 -1.310924 2 6 0 -0.710460 1.890449 -0.236039 3 1 0 0.184963 2.418381 0.107052 4 1 0 -1.578816 2.311472 0.282144 5 6 0 -0.575231 0.393653 0.063478 6 6 0 0.590340 -0.254024 -0.739663 7 1 0 0.359380 -0.087482 -1.803884 8 1 0 0.544496 -1.336456 -0.572636 9 6 0 1.958593 0.257591 -0.411581 10 1 0 2.235421 1.255749 -0.745711 11 6 0 3.018818 -0.617545 0.174601 12 1 0 3.419800 -1.333528 -0.566511 13 1 0 2.632176 -1.227531 1.004481 14 1 0 3.869393 -0.036234 0.548963 15 6 0 -0.457849 0.132636 1.567504 16 1 0 0.462112 0.582053 1.957006 17 1 0 -0.426577 -0.941088 1.777217 18 1 0 -1.309313 0.571695 2.101130 19 8 0 -1.836703 -0.115613 -0.446692 20 8 0 -1.893730 -1.563617 -0.256145 21 1 0 -2.665276 -1.624156 0.334571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8196720 1.2711845 1.1184472 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 408.0416894784 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 = 408.0285292447 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.34D-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) = -386.793460873 A.U. after 15 cycles NFock= 15 Conv=0.83D-08 -V/T= 2.0069 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 -- -19.30654 -19.30587 -10.35285 -10.29400 -10.28211 Alpha occ. eigenvalues -- -10.28160 -10.27949 -10.27620 -1.21161 -1.01735 Alpha occ. eigenvalues -- -0.90012 -0.85420 -0.79178 -0.78825 -0.68731 Alpha occ. eigenvalues -- -0.64460 -0.60072 -0.56747 -0.56017 -0.53038 Alpha occ. eigenvalues -- -0.52987 -0.49858 -0.49160 -0.47509 -0.47238 Alpha occ. eigenvalues -- -0.45954 -0.44510 -0.43833 -0.43187 -0.41248 Alpha occ. eigenvalues -- -0.38822 -0.35003 -0.26592 Alpha virt. eigenvalues -- 0.02914 0.03406 0.03692 0.04043 0.05095 Alpha virt. eigenvalues -- 0.05492 0.05512 0.05930 0.06203 0.07632 Alpha virt. eigenvalues -- 0.07898 0.08206 0.08350 0.09190 0.10494 Alpha virt. eigenvalues -- 0.11327 0.11432 0.11779 0.12255 0.12918 Alpha virt. eigenvalues -- 0.13093 0.13562 0.13885 0.14107 0.14260 Alpha virt. eigenvalues -- 0.14729 0.14949 0.15235 0.16165 0.16543 Alpha virt. eigenvalues -- 0.17292 0.17771 0.18200 0.18532 0.18745 Alpha virt. eigenvalues -- 0.19364 0.20272 0.20898 0.22004 0.22059 Alpha virt. eigenvalues -- 0.22852 0.23195 0.23403 0.24117 0.24696 Alpha virt. eigenvalues -- 0.25487 0.25748 0.26766 0.27329 0.27512 Alpha virt. eigenvalues -- 0.27746 0.28983 0.29069 0.29538 0.29830 Alpha virt. eigenvalues -- 0.30167 0.30821 0.30915 0.31891 0.32206 Alpha virt. eigenvalues -- 0.32771 0.33583 0.33785 0.34029 0.34992 Alpha virt. eigenvalues -- 0.35376 0.35775 0.36170 0.36661 0.37134 Alpha virt. eigenvalues -- 0.37201 0.37781 0.38473 0.38914 0.39356 Alpha virt. eigenvalues -- 0.39769 0.40027 0.40164 0.40937 0.41190 Alpha virt. eigenvalues -- 0.41235 0.41673 0.42027 0.42593 0.42627 Alpha virt. eigenvalues -- 0.43652 0.43772 0.44384 0.44661 0.45638 Alpha virt. eigenvalues -- 0.46047 0.46201 0.46741 0.47079 0.48001 Alpha virt. eigenvalues -- 0.48479 0.48899 0.49796 0.50224 0.50452 Alpha virt. eigenvalues -- 0.51107 0.51693 0.51870 0.52616 0.52776 Alpha virt. eigenvalues -- 0.53385 0.53925 0.54208 0.54758 0.55557 Alpha virt. eigenvalues -- 0.55734 0.56229 0.56632 0.57142 0.57610 Alpha virt. eigenvalues -- 0.58093 0.59269 0.59453 0.60583 0.61059 Alpha virt. eigenvalues -- 0.61599 0.62663 0.62998 0.63490 0.63722 Alpha virt. eigenvalues -- 0.65163 0.65651 0.66195 0.67316 0.67954 Alpha virt. eigenvalues -- 0.68618 0.69555 0.69763 0.71101 0.71753 Alpha virt. eigenvalues -- 0.72868 0.73169 0.73632 0.74298 0.74504 Alpha virt. eigenvalues -- 0.75365 0.76555 0.77426 0.77917 0.78274 Alpha virt. eigenvalues -- 0.79068 0.79531 0.80293 0.80941 0.81441 Alpha virt. eigenvalues -- 0.81718 0.82229 0.83909 0.84066 0.84536 Alpha virt. eigenvalues -- 0.84788 0.85735 0.85981 0.86351 0.86690 Alpha virt. eigenvalues -- 0.86945 0.88177 0.88941 0.89598 0.90208 Alpha virt. eigenvalues -- 0.91082 0.91317 0.91698 0.92449 0.92693 Alpha virt. eigenvalues -- 0.93682 0.93875 0.94543 0.95125 0.95578 Alpha virt. eigenvalues -- 0.96451 0.96623 0.96866 0.97983 0.98972 Alpha virt. eigenvalues -- 0.99535 1.00097 1.01050 1.01513 1.02259 Alpha virt. eigenvalues -- 1.02451 1.03188 1.03824 1.04416 1.05487 Alpha virt. eigenvalues -- 1.05636 1.06252 1.06614 1.07383 1.08054 Alpha virt. eigenvalues -- 1.09101 1.09782 1.10501 1.10814 1.11744 Alpha virt. eigenvalues -- 1.12059 1.12440 1.13440 1.14527 1.15191 Alpha virt. eigenvalues -- 1.15893 1.16696 1.17023 1.18438 1.19054 Alpha virt. eigenvalues -- 1.19519 1.19956 1.20486 1.21001 1.21412 Alpha virt. eigenvalues -- 1.23043 1.23851 1.24988 1.25325 1.25790 Alpha virt. eigenvalues -- 1.25959 1.27200 1.27960 1.28087 1.28780 Alpha virt. eigenvalues -- 1.29400 1.29778 1.31423 1.32648 1.32837 Alpha virt. eigenvalues -- 1.34609 1.34912 1.35586 1.36633 1.37252 Alpha virt. eigenvalues -- 1.37805 1.38453 1.38774 1.39433 1.40656 Alpha virt. eigenvalues -- 1.42469 1.42973 1.43634 1.44155 1.45034 Alpha virt. eigenvalues -- 1.45779 1.46587 1.47154 1.48016 1.48996 Alpha virt. eigenvalues -- 1.49065 1.49813 1.51314 1.52347 1.52963 Alpha virt. eigenvalues -- 1.53375 1.54174 1.54988 1.55503 1.55798 Alpha virt. eigenvalues -- 1.55958 1.56873 1.58326 1.59062 1.59276 Alpha virt. eigenvalues -- 1.60115 1.61062 1.61381 1.61476 1.62370 Alpha virt. eigenvalues -- 1.62992 1.63483 1.64936 1.65575 1.66421 Alpha virt. eigenvalues -- 1.66834 1.67147 1.68460 1.69184 1.69896 Alpha virt. eigenvalues -- 1.70528 1.70792 1.71773 1.72617 1.73068 Alpha virt. eigenvalues -- 1.73953 1.75009 1.75779 1.77215 1.77609 Alpha virt. eigenvalues -- 1.78117 1.78886 1.79517 1.80096 1.81337 Alpha virt. eigenvalues -- 1.82370 1.82931 1.83560 1.84079 1.84828 Alpha virt. eigenvalues -- 1.85670 1.86572 1.87413 1.88394 1.89616 Alpha virt. eigenvalues -- 1.90586 1.91332 1.93132 1.93505 1.94031 Alpha virt. eigenvalues -- 1.95458 1.95588 1.96208 1.97012 1.98702 Alpha virt. eigenvalues -- 2.00045 2.00825 2.01589 2.02652 2.03981 Alpha virt. eigenvalues -- 2.04359 2.05167 2.06221 2.07549 2.08018 Alpha virt. eigenvalues -- 2.10026 2.10229 2.11374 2.11912 2.12696 Alpha virt. eigenvalues -- 2.13480 2.15018 2.15683 2.17271 2.17722 Alpha virt. eigenvalues -- 2.18678 2.19315 2.21115 2.21455 2.22016 Alpha virt. eigenvalues -- 2.24297 2.25373 2.26623 2.27575 2.28861 Alpha virt. eigenvalues -- 2.29904 2.31338 2.32717 2.33605 2.34179 Alpha virt. eigenvalues -- 2.36045 2.37317 2.38435 2.39757 2.40103 Alpha virt. eigenvalues -- 2.42323 2.44920 2.45123 2.46363 2.47272 Alpha virt. eigenvalues -- 2.49561 2.53121 2.53768 2.55937 2.57642 Alpha virt. eigenvalues -- 2.59595 2.60810 2.62180 2.64059 2.70313 Alpha virt. eigenvalues -- 2.71047 2.73921 2.75193 2.77449 2.79004 Alpha virt. eigenvalues -- 2.80385 2.82143 2.86618 2.87524 2.91294 Alpha virt. eigenvalues -- 2.93628 2.99948 3.00766 3.04298 3.05621 Alpha virt. eigenvalues -- 3.06769 3.08198 3.12245 3.14471 3.15074 Alpha virt. eigenvalues -- 3.17242 3.19904 3.21499 3.22756 3.24907 Alpha virt. eigenvalues -- 3.25260 3.26448 3.30328 3.31771 3.32916 Alpha virt. eigenvalues -- 3.33039 3.35252 3.37296 3.37978 3.38994 Alpha virt. eigenvalues -- 3.41003 3.41987 3.42690 3.44539 3.45121 Alpha virt. eigenvalues -- 3.46039 3.47505 3.47807 3.50282 3.51006 Alpha virt. eigenvalues -- 3.51362 3.52757 3.54269 3.54993 3.55152 Alpha virt. eigenvalues -- 3.56565 3.57288 3.58409 3.59431 3.60401 Alpha virt. eigenvalues -- 3.61265 3.62971 3.64968 3.65478 3.66165 Alpha virt. eigenvalues -- 3.66900 3.67662 3.68552 3.70002 3.71276 Alpha virt. eigenvalues -- 3.72403 3.73191 3.74740 3.75860 3.76677 Alpha virt. eigenvalues -- 3.77940 3.79381 3.79844 3.80731 3.81940 Alpha virt. eigenvalues -- 3.82270 3.83239 3.83937 3.85267 3.87765 Alpha virt. eigenvalues -- 3.89437 3.89879 3.91232 3.92044 3.92567 Alpha virt. eigenvalues -- 3.93612 3.94864 3.95407 3.98254 3.98669 Alpha virt. eigenvalues -- 3.98934 4.01290 4.02462 4.03105 4.04445 Alpha virt. eigenvalues -- 4.05595 4.06495 4.07988 4.08421 4.09753 Alpha virt. eigenvalues -- 4.12885 4.13512 4.15288 4.16284 4.17668 Alpha virt. eigenvalues -- 4.19540 4.19776 4.20233 4.21830 4.22030 Alpha virt. eigenvalues -- 4.23262 4.25377 4.25716 4.27924 4.29496 Alpha virt. eigenvalues -- 4.31485 4.31714 4.33267 4.35235 4.38003 Alpha virt. eigenvalues -- 4.39325 4.40575 4.42311 4.43488 4.44953 Alpha virt. eigenvalues -- 4.45233 4.47471 4.49825 4.50951 4.51784 Alpha virt. eigenvalues -- 4.53394 4.54604 4.56903 4.57541 4.59366 Alpha virt. eigenvalues -- 4.60511 4.61692 4.61959 4.63125 4.64796 Alpha virt. eigenvalues -- 4.65197 4.66044 4.66958 4.68560 4.69642 Alpha virt. eigenvalues -- 4.71645 4.72070 4.74891 4.76735 4.79783 Alpha virt. eigenvalues -- 4.81335 4.82157 4.83174 4.84362 4.85920 Alpha virt. eigenvalues -- 4.88312 4.89934 4.91092 4.91714 4.93243 Alpha virt. eigenvalues -- 4.94819 4.96996 4.98855 4.99754 5.00195 Alpha virt. eigenvalues -- 5.01716 5.04412 5.05181 5.05676 5.07711 Alpha virt. eigenvalues -- 5.09061 5.11068 5.11842 5.13749 5.15434 Alpha virt. eigenvalues -- 5.16272 5.17413 5.19182 5.20286 5.21937 Alpha virt. eigenvalues -- 5.23256 5.24854 5.25996 5.27302 5.28292 Alpha virt. eigenvalues -- 5.29580 5.31674 5.32343 5.35956 5.37011 Alpha virt. eigenvalues -- 5.37900 5.41084 5.43118 5.43540 5.45424 Alpha virt. eigenvalues -- 5.47187 5.50425 5.51258 5.51728 5.55048 Alpha virt. eigenvalues -- 5.57269 5.60940 5.63391 5.64849 5.66219 Alpha virt. eigenvalues -- 5.71358 5.80352 5.81718 5.82778 5.84982 Alpha virt. eigenvalues -- 5.86601 5.86811 5.91025 5.93009 5.93441 Alpha virt. eigenvalues -- 5.96783 6.00263 6.01444 6.05676 6.06429 Alpha virt. eigenvalues -- 6.08768 6.10826 6.19855 6.32024 6.33772 Alpha virt. eigenvalues -- 6.35486 6.38342 6.45615 6.52883 6.54260 Alpha virt. eigenvalues -- 6.56700 6.60489 6.64346 6.68005 6.69022 Alpha virt. eigenvalues -- 6.71564 6.74942 6.76127 6.78413 6.84429 Alpha virt. eigenvalues -- 6.89033 6.91238 6.96729 6.98821 7.00733 Alpha virt. eigenvalues -- 7.10815 7.13273 7.19648 7.26323 7.38315 Alpha virt. eigenvalues -- 7.51867 7.57411 7.72676 7.86209 8.16497 Alpha virt. eigenvalues -- 8.37900 15.04552 15.52349 16.07917 16.98189 Alpha virt. eigenvalues -- 17.16801 17.82335 18.47144 19.53892 Beta occ. eigenvalues -- -19.30648 -19.30584 -10.35178 -10.28306 -10.28277 Beta occ. eigenvalues -- -10.28232 -10.27949 -10.27613 -1.21143 -1.01679 Beta occ. eigenvalues -- -0.88976 -0.84457 -0.79133 -0.78607 -0.67184 Beta occ. eigenvalues -- -0.63668 -0.59701 -0.56464 -0.55730 -0.52879 Beta occ. eigenvalues -- -0.52328 -0.49395 -0.48075 -0.47369 -0.46865 Beta occ. eigenvalues -- -0.45894 -0.44269 -0.43413 -0.42724 -0.41023 Beta occ. eigenvalues -- -0.38540 -0.34802 Beta virt. eigenvalues -- 0.02169 0.03073 0.03598 0.03911 0.04302 Beta virt. eigenvalues -- 0.05350 0.05689 0.05765 0.06143 0.06487 Beta virt. eigenvalues -- 0.07879 0.08099 0.08371 0.08597 0.09346 Beta virt. eigenvalues -- 0.10725 0.11469 0.11579 0.11904 0.12422 Beta virt. eigenvalues -- 0.13060 0.13280 0.13768 0.14060 0.14198 Beta virt. eigenvalues -- 0.14409 0.14911 0.15056 0.15454 0.16587 Beta virt. eigenvalues -- 0.16751 0.17408 0.17960 0.18324 0.18725 Beta virt. eigenvalues -- 0.18971 0.19516 0.20426 0.21045 0.22155 Beta virt. eigenvalues -- 0.22217 0.23128 0.23252 0.23615 0.24248 Beta virt. eigenvalues -- 0.24794 0.25767 0.26049 0.26908 0.27395 Beta virt. eigenvalues -- 0.27745 0.28077 0.29155 0.29405 0.29697 Beta virt. eigenvalues -- 0.29880 0.30487 0.30946 0.31041 0.32033 Beta virt. eigenvalues -- 0.32451 0.33113 0.33700 0.33955 0.34287 Beta virt. eigenvalues -- 0.35207 0.35514 0.35869 0.36331 0.36946 Beta virt. eigenvalues -- 0.37205 0.37302 0.37987 0.38635 0.39002 Beta virt. eigenvalues -- 0.39466 0.39906 0.40246 0.40350 0.41063 Beta virt. eigenvalues -- 0.41333 0.41551 0.41757 0.42311 0.42706 Beta virt. eigenvalues -- 0.42804 0.43856 0.44048 0.44482 0.44804 Beta virt. eigenvalues -- 0.45829 0.46192 0.46257 0.46817 0.47228 Beta virt. eigenvalues -- 0.48165 0.48600 0.49102 0.49912 0.50298 Beta virt. eigenvalues -- 0.50518 0.51179 0.51786 0.52063 0.52672 Beta virt. eigenvalues -- 0.52863 0.53573 0.53964 0.54252 0.55033 Beta virt. eigenvalues -- 0.55638 0.55873 0.56317 0.56734 0.57233 Beta virt. eigenvalues -- 0.57737 0.58218 0.59421 0.59596 0.60740 Beta virt. eigenvalues -- 0.61151 0.61756 0.62688 0.63170 0.63634 Beta virt. eigenvalues -- 0.63755 0.65169 0.65645 0.66357 0.67367 Beta virt. eigenvalues -- 0.67994 0.68642 0.69616 0.69770 0.71149 Beta virt. eigenvalues -- 0.71816 0.73002 0.73311 0.73739 0.74440 Beta virt. eigenvalues -- 0.74938 0.75475 0.76611 0.77516 0.77988 Beta virt. eigenvalues -- 0.78364 0.79185 0.79588 0.80335 0.81018 Beta virt. eigenvalues -- 0.81440 0.81814 0.82282 0.83990 0.84069 Beta virt. eigenvalues -- 0.84621 0.84989 0.85772 0.86047 0.86394 Beta virt. eigenvalues -- 0.86762 0.86950 0.88286 0.88967 0.89659 Beta virt. eigenvalues -- 0.90239 0.91098 0.91391 0.91745 0.92536 Beta virt. eigenvalues -- 0.92740 0.93882 0.94006 0.94538 0.95261 Beta virt. eigenvalues -- 0.95680 0.96503 0.96762 0.97007 0.98096 Beta virt. eigenvalues -- 0.99023 0.99578 1.00132 1.01185 1.01641 Beta virt. eigenvalues -- 1.02342 1.02577 1.03207 1.03860 1.04490 Beta virt. eigenvalues -- 1.05568 1.05743 1.06448 1.06638 1.07461 Beta virt. eigenvalues -- 1.08052 1.09153 1.09898 1.10644 1.10827 Beta virt. eigenvalues -- 1.11844 1.12113 1.12446 1.13555 1.14450 Beta virt. eigenvalues -- 1.15273 1.15946 1.16794 1.17073 1.18460 Beta virt. eigenvalues -- 1.19082 1.19648 1.19978 1.20505 1.21067 Beta virt. eigenvalues -- 1.21467 1.23158 1.23914 1.25123 1.25360 Beta virt. eigenvalues -- 1.25860 1.25986 1.27270 1.27969 1.28094 Beta virt. eigenvalues -- 1.28809 1.29526 1.29866 1.31490 1.32644 Beta virt. eigenvalues -- 1.32906 1.34665 1.34935 1.35584 1.36720 Beta virt. eigenvalues -- 1.37305 1.37938 1.38590 1.38888 1.39568 Beta virt. eigenvalues -- 1.40737 1.42704 1.43007 1.43704 1.44294 Beta virt. eigenvalues -- 1.45014 1.45812 1.46659 1.47174 1.48053 Beta virt. eigenvalues -- 1.49105 1.49338 1.49935 1.51421 1.52427 Beta virt. eigenvalues -- 1.53072 1.53417 1.54211 1.55017 1.55640 Beta virt. eigenvalues -- 1.55982 1.56204 1.56925 1.58436 1.59192 Beta virt. eigenvalues -- 1.59484 1.60196 1.61148 1.61477 1.61631 Beta virt. eigenvalues -- 1.62417 1.63085 1.63760 1.65064 1.65627 Beta virt. eigenvalues -- 1.66492 1.66898 1.67265 1.68542 1.69437 Beta virt. eigenvalues -- 1.69997 1.70597 1.70936 1.71791 1.72763 Beta virt. eigenvalues -- 1.73114 1.74101 1.75129 1.76048 1.77356 Beta virt. eigenvalues -- 1.77711 1.78182 1.79235 1.79715 1.80440 Beta virt. eigenvalues -- 1.81482 1.82550 1.82986 1.83764 1.84244 Beta virt. eigenvalues -- 1.84992 1.85801 1.86772 1.87582 1.88623 Beta virt. eigenvalues -- 1.89914 1.90875 1.91412 1.93373 1.93635 Beta virt. eigenvalues -- 1.94278 1.95580 1.95760 1.96283 1.97203 Beta virt. eigenvalues -- 1.98829 2.00134 2.00910 2.01595 2.02776 Beta virt. eigenvalues -- 2.04052 2.04441 2.05457 2.06371 2.07714 Beta virt. eigenvalues -- 2.08206 2.10122 2.10486 2.11561 2.12094 Beta virt. eigenvalues -- 2.12764 2.13537 2.15253 2.15937 2.17381 Beta virt. eigenvalues -- 2.17802 2.18886 2.19465 2.21235 2.21485 Beta virt. eigenvalues -- 2.22273 2.24501 2.25512 2.26834 2.27706 Beta virt. eigenvalues -- 2.29075 2.29960 2.31495 2.32924 2.33675 Beta virt. eigenvalues -- 2.34459 2.36178 2.37374 2.38676 2.39837 Beta virt. eigenvalues -- 2.40406 2.42433 2.45003 2.45259 2.46430 Beta virt. eigenvalues -- 2.47335 2.49927 2.53302 2.53918 2.56109 Beta virt. eigenvalues -- 2.57813 2.59779 2.60923 2.62663 2.64259 Beta virt. eigenvalues -- 2.70408 2.71195 2.74060 2.75593 2.77571 Beta virt. eigenvalues -- 2.79257 2.80422 2.82262 2.86736 2.87789 Beta virt. eigenvalues -- 2.91512 2.93926 3.00082 3.00980 3.04503 Beta virt. eigenvalues -- 3.05871 3.07036 3.09407 3.12591 3.14827 Beta virt. eigenvalues -- 3.15983 3.17522 3.21050 3.21855 3.23923 Beta virt. eigenvalues -- 3.25155 3.26245 3.26966 3.31079 3.32484 Beta virt. eigenvalues -- 3.33213 3.33493 3.35461 3.37880 3.38393 Beta virt. eigenvalues -- 3.39417 3.41478 3.42270 3.43135 3.44845 Beta virt. eigenvalues -- 3.45348 3.46312 3.48008 3.48188 3.50623 Beta virt. eigenvalues -- 3.51376 3.51962 3.53161 3.54958 3.55324 Beta virt. eigenvalues -- 3.55883 3.56867 3.57589 3.58882 3.59800 Beta virt. eigenvalues -- 3.61088 3.61548 3.63181 3.65429 3.65707 Beta virt. eigenvalues -- 3.66628 3.67167 3.68121 3.69059 3.70188 Beta virt. eigenvalues -- 3.71839 3.72815 3.73599 3.75224 3.76227 Beta virt. eigenvalues -- 3.76964 3.78206 3.79848 3.80352 3.81087 Beta virt. eigenvalues -- 3.82081 3.82573 3.83959 3.84517 3.85654 Beta virt. eigenvalues -- 3.88296 3.89757 3.90276 3.91581 3.92545 Beta virt. eigenvalues -- 3.92775 3.94055 3.95054 3.95697 3.98701 Beta virt. eigenvalues -- 3.98951 3.99308 4.01947 4.02970 4.03492 Beta virt. eigenvalues -- 4.04724 4.05906 4.06724 4.08336 4.08765 Beta virt. eigenvalues -- 4.10128 4.13063 4.13814 4.15927 4.16531 Beta virt. eigenvalues -- 4.17965 4.19860 4.20140 4.20626 4.22101 Beta virt. eigenvalues -- 4.22308 4.23699 4.25667 4.25920 4.28145 Beta virt. eigenvalues -- 4.29765 4.31584 4.31960 4.33828 4.35637 Beta virt. eigenvalues -- 4.38125 4.39801 4.41147 4.42768 4.43700 Beta virt. eigenvalues -- 4.45033 4.45587 4.47784 4.49959 4.51093 Beta virt. eigenvalues -- 4.52246 4.53575 4.55187 4.57281 4.57967 Beta virt. eigenvalues -- 4.59514 4.60645 4.61863 4.62218 4.63353 Beta virt. eigenvalues -- 4.64909 4.65426 4.66141 4.67241 4.68934 Beta virt. eigenvalues -- 4.69747 4.71989 4.72369 4.75013 4.76892 Beta virt. eigenvalues -- 4.80088 4.81571 4.82409 4.83410 4.84506 Beta virt. eigenvalues -- 4.86093 4.88430 4.90206 4.91268 4.92064 Beta virt. eigenvalues -- 4.93754 4.95005 4.97365 4.98997 5.00241 Beta virt. eigenvalues -- 5.00486 5.01932 5.04615 5.05416 5.06072 Beta virt. eigenvalues -- 5.07921 5.09263 5.11490 5.12049 5.14075 Beta virt. eigenvalues -- 5.15803 5.16506 5.17489 5.19454 5.20426 Beta virt. eigenvalues -- 5.22192 5.23681 5.24975 5.26309 5.27483 Beta virt. eigenvalues -- 5.28490 5.29740 5.31816 5.32514 5.36112 Beta virt. eigenvalues -- 5.37219 5.38174 5.41330 5.43277 5.43721 Beta virt. eigenvalues -- 5.45621 5.47327 5.50488 5.51604 5.52056 Beta virt. eigenvalues -- 5.55266 5.57416 5.61049 5.63521 5.64923 Beta virt. eigenvalues -- 5.66604 5.71743 5.80558 5.81771 5.82977 Beta virt. eigenvalues -- 5.85101 5.86699 5.87051 5.91297 5.93193 Beta virt. eigenvalues -- 5.93596 5.96874 6.00436 6.01733 6.05747 Beta virt. eigenvalues -- 6.06548 6.08977 6.11003 6.19893 6.32182 Beta virt. eigenvalues -- 6.33867 6.35969 6.38396 6.45634 6.52992 Beta virt. eigenvalues -- 6.54440 6.56761 6.60558 6.64366 6.68014 Beta virt. eigenvalues -- 6.69045 6.71583 6.74955 6.76155 6.78460 Beta virt. eigenvalues -- 6.84440 6.89038 6.91250 6.96739 6.98831 Beta virt. eigenvalues -- 7.00742 7.10830 7.13284 7.19663 7.26333 Beta virt. eigenvalues -- 7.38337 7.51888 7.57417 7.72687 7.86229 Beta virt. eigenvalues -- 8.16505 8.37908 15.04559 15.52354 16.09621 Beta virt. eigenvalues -- 16.98236 17.16903 17.82363 18.47417 19.54054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.408876 0.461399 -0.020090 0.009534 -0.094850 -0.043592 2 C 0.461399 6.674337 0.392602 0.457216 -0.596120 -0.064114 3 H -0.020090 0.392602 0.365953 -0.005239 -0.040747 0.019435 4 H 0.009534 0.457216 -0.005239 0.402539 -0.056957 0.008301 5 C -0.094850 -0.596120 -0.040747 -0.056957 6.328560 -0.226764 6 C -0.043592 -0.064114 0.019435 0.008301 -0.226764 6.044516 7 H -0.020890 -0.035141 0.006173 -0.004702 -0.079799 0.483116 8 H 0.000198 0.011876 -0.000428 0.001959 -0.050522 0.464811 9 C -0.006163 -0.036174 -0.021550 0.005544 0.213537 -0.282883 10 H 0.002650 -0.014791 -0.009838 0.002421 0.038024 -0.063092 11 C 0.001906 0.010464 0.002178 -0.000265 -0.005947 0.016722 12 H 0.000250 0.000619 -0.000183 0.000022 -0.002242 -0.000036 13 H 0.000123 -0.001373 -0.000070 -0.000007 0.018524 -0.024835 14 H 0.000053 0.003094 0.000138 -0.000008 -0.011448 0.006367 15 C 0.029487 -0.010676 -0.020723 -0.049735 -0.565093 -0.025766 16 H -0.001215 -0.019712 -0.000536 -0.001032 0.094910 -0.006175 17 H 0.003328 0.026714 -0.000712 -0.001224 -0.075946 -0.055174 18 H -0.000842 -0.033437 -0.001043 -0.019393 -0.205484 0.011010 19 O 0.019643 0.008070 -0.002376 0.013144 -0.523929 0.178565 20 O -0.006952 0.001436 0.002557 -0.001965 -0.068848 0.019459 21 H -0.000468 0.001908 0.000200 -0.000118 -0.013570 0.001920 7 8 9 10 11 12 1 H -0.020890 0.000198 -0.006163 0.002650 0.001906 0.000250 2 C -0.035141 0.011876 -0.036174 -0.014791 0.010464 0.000619 3 H 0.006173 -0.000428 -0.021550 -0.009838 0.002178 -0.000183 4 H -0.004702 0.001959 0.005544 0.002421 -0.000265 0.000022 5 C -0.079799 -0.050522 0.213537 0.038024 -0.005947 -0.002242 6 C 0.483116 0.464811 -0.282883 -0.063092 0.016722 -0.000036 7 H 0.527748 -0.033996 -0.132768 -0.028385 0.006875 0.000542 8 H -0.033996 0.570352 -0.052670 0.010650 -0.003899 -0.006279 9 C -0.132768 -0.052670 6.807018 0.314080 -0.132666 -0.053531 10 H -0.028385 0.010650 0.314080 0.550016 -0.077365 -0.001384 11 C 0.006875 -0.003899 -0.132666 -0.077365 5.870587 0.401633 12 H 0.000542 -0.006279 -0.053531 -0.001384 0.401633 0.339676 13 H 0.001721 -0.005571 0.019695 0.000204 0.332500 0.006571 14 H 0.001425 -0.000817 -0.042844 -0.015120 0.459784 0.010767 15 C 0.011078 -0.031727 -0.086780 0.003092 0.003526 0.003426 16 H -0.003349 0.006442 -0.015189 0.004030 0.000899 -0.000862 17 H -0.001790 -0.013809 0.000872 -0.000238 0.000217 0.000562 18 H 0.004922 -0.004883 0.003518 -0.000969 -0.000399 0.000287 19 O -0.016525 0.013043 0.000839 0.000176 -0.000701 -0.000315 20 O -0.000244 -0.028392 -0.007031 -0.000093 0.001570 0.000226 21 H 0.001794 0.002075 0.003919 0.000141 -0.000308 -0.000011 13 14 15 16 17 18 1 H 0.000123 0.000053 0.029487 -0.001215 0.003328 -0.000842 2 C -0.001373 0.003094 -0.010676 -0.019712 0.026714 -0.033437 3 H -0.000070 0.000138 -0.020723 -0.000536 -0.000712 -0.001043 4 H -0.000007 -0.000008 -0.049735 -0.001032 -0.001224 -0.019393 5 C 0.018524 -0.011448 -0.565093 0.094910 -0.075946 -0.205484 6 C -0.024835 0.006367 -0.025766 -0.006175 -0.055174 0.011010 7 H 0.001721 0.001425 0.011078 -0.003349 -0.001790 0.004922 8 H -0.005571 -0.000817 -0.031727 0.006442 -0.013809 -0.004883 9 C 0.019695 -0.042844 -0.086780 -0.015189 0.000872 0.003518 10 H 0.000204 -0.015120 0.003092 0.004030 -0.000238 -0.000969 11 C 0.332500 0.459784 0.003526 0.000899 0.000217 -0.000399 12 H 0.006571 0.010767 0.003426 -0.000862 0.000562 0.000287 13 H 0.345540 -0.008387 -0.001933 -0.000689 0.001340 -0.000268 14 H -0.008387 0.360069 0.003146 0.000633 0.000266 -0.000017 15 C -0.001933 0.003146 6.691947 0.293739 0.423442 0.588346 16 H -0.000689 0.000633 0.293739 0.370088 -0.003141 -0.028631 17 H 0.001340 0.000266 0.423442 -0.003141 0.365789 -0.008656 18 H -0.000268 -0.000017 0.588346 -0.028631 -0.008656 0.503259 19 O -0.000272 0.000204 0.089624 -0.008265 -0.002777 0.029192 20 O -0.000836 0.000067 -0.032435 -0.003309 0.003379 -0.001604 21 H 0.000080 -0.000036 0.012245 -0.000687 0.002667 0.003048 19 20 21 1 H 0.019643 -0.006952 -0.000468 2 C 0.008070 0.001436 0.001908 3 H -0.002376 0.002557 0.000200 4 H 0.013144 -0.001965 -0.000118 5 C -0.523929 -0.068848 -0.013570 6 C 0.178565 0.019459 0.001920 7 H -0.016525 -0.000244 0.001794 8 H 0.013043 -0.028392 0.002075 9 C 0.000839 -0.007031 0.003919 10 H 0.000176 -0.000093 0.000141 11 C -0.000701 0.001570 -0.000308 12 H -0.000315 0.000226 -0.000011 13 H -0.000272 -0.000836 0.000080 14 H 0.000204 0.000067 -0.000036 15 C 0.089624 -0.032435 0.012245 16 H -0.008265 -0.003309 -0.000687 17 H -0.002777 0.003379 0.002667 18 H 0.029192 -0.001604 0.003048 19 O 8.912298 -0.111561 0.009180 20 O -0.111561 8.364233 0.185874 21 H 0.009180 0.185874 0.629076 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001203 0.000901 -0.000767 0.000170 -0.000221 -0.000856 2 C 0.000901 0.016693 0.006256 -0.005338 -0.015216 -0.001190 3 H -0.000767 0.006256 -0.000664 0.000066 -0.005936 -0.002783 4 H 0.000170 -0.005338 0.000066 0.000678 0.004116 -0.001113 5 C -0.000221 -0.015216 -0.005936 0.004116 0.064952 0.046329 6 C -0.000856 -0.001190 -0.002783 -0.001113 0.046329 -0.105017 7 H -0.000295 -0.002346 -0.002996 0.001251 0.017560 0.006926 8 H 0.000547 0.001000 0.000833 -0.000391 -0.015189 0.018041 9 C 0.000552 -0.006759 0.001088 0.002241 -0.037088 -0.060553 10 H 0.000572 0.003568 0.003079 -0.000471 -0.011847 0.003247 11 C 0.000000 0.000142 -0.000426 0.000052 -0.003040 0.028506 12 H -0.000001 -0.000369 -0.000219 0.000036 0.001816 0.004621 13 H -0.000001 0.000504 0.000079 0.000020 -0.003093 0.002431 14 H -0.000017 -0.000215 -0.000003 -0.000030 0.001232 -0.000092 15 C -0.000095 0.004889 0.001252 -0.000453 -0.006458 -0.006091 16 H 0.000143 0.000463 0.001094 -0.000601 -0.004200 0.002699 17 H 0.000102 0.000202 0.000228 -0.000316 -0.001151 -0.001265 18 H -0.000284 -0.001476 -0.001456 0.002036 0.003782 -0.002593 19 O -0.000902 0.003051 0.000972 -0.001063 -0.007379 0.002329 20 O -0.000037 0.000502 0.000143 -0.000057 -0.002015 0.000254 21 H 0.000029 -0.000100 -0.000012 0.000001 0.000527 -0.000243 7 8 9 10 11 12 1 H -0.000295 0.000547 0.000552 0.000572 0.000000 -0.000001 2 C -0.002346 0.001000 -0.006759 0.003568 0.000142 -0.000369 3 H -0.002996 0.000833 0.001088 0.003079 -0.000426 -0.000219 4 H 0.001251 -0.000391 0.002241 -0.000471 0.000052 0.000036 5 C 0.017560 -0.015189 -0.037088 -0.011847 -0.003040 0.001816 6 C 0.006926 0.018041 -0.060553 0.003247 0.028506 0.004621 7 H 0.023839 0.006532 0.006482 0.002345 0.000431 -0.000003 8 H 0.006532 0.003386 -0.048731 0.000810 0.007079 0.000634 9 C 0.006482 -0.048731 1.380047 -0.057735 -0.083540 -0.012547 10 H 0.002345 0.000810 -0.057735 -0.081343 0.004673 0.000720 11 C 0.000431 0.007079 -0.083540 0.004673 -0.017123 0.022488 12 H -0.000003 0.000634 -0.012547 0.000720 0.022488 0.034162 13 H 0.000169 0.000253 -0.010087 -0.000247 0.004072 -0.001569 14 H -0.000319 0.000426 0.010374 -0.000403 0.000913 -0.000904 15 C -0.001446 0.003274 0.002178 0.000688 0.000859 -0.000426 16 H -0.000151 0.000281 -0.010720 0.000096 0.001831 0.000093 17 H 0.000150 0.000078 -0.003012 0.000160 0.000458 0.000044 18 H 0.000221 -0.000096 0.006801 0.000081 -0.000868 0.000004 19 O -0.005127 0.002025 0.001068 0.000313 -0.000057 -0.000104 20 O -0.000641 -0.000167 0.000171 0.000007 -0.000073 -0.000035 21 H 0.000204 -0.000152 0.000014 0.000007 0.000033 0.000009 13 14 15 16 17 18 1 H -0.000001 -0.000017 -0.000095 0.000143 0.000102 -0.000284 2 C 0.000504 -0.000215 0.004889 0.000463 0.000202 -0.001476 3 H 0.000079 -0.000003 0.001252 0.001094 0.000228 -0.001456 4 H 0.000020 -0.000030 -0.000453 -0.000601 -0.000316 0.002036 5 C -0.003093 0.001232 -0.006458 -0.004200 -0.001151 0.003782 6 C 0.002431 -0.000092 -0.006091 0.002699 -0.001265 -0.002593 7 H 0.000169 -0.000319 -0.001446 -0.000151 0.000150 0.000221 8 H 0.000253 0.000426 0.003274 0.000281 0.000078 -0.000096 9 C -0.010087 0.010374 0.002178 -0.010720 -0.003012 0.006801 10 H -0.000247 -0.000403 0.000688 0.000096 0.000160 0.000081 11 C 0.004072 0.000913 0.000859 0.001831 0.000458 -0.000868 12 H -0.001569 -0.000904 -0.000426 0.000093 0.000044 0.000004 13 H 0.016133 0.001649 0.001398 0.000143 -0.000045 -0.000014 14 H 0.001649 0.001981 -0.000324 -0.000027 -0.000036 -0.000077 15 C 0.001398 -0.000324 0.021943 0.002095 -0.000526 -0.003205 16 H 0.000143 -0.000027 0.002095 -0.000638 0.000062 -0.001658 17 H -0.000045 -0.000036 -0.000526 0.000062 0.004085 -0.001882 18 H -0.000014 -0.000077 -0.003205 -0.001658 -0.001882 0.005663 19 O -0.000016 0.000019 -0.002783 0.000968 -0.000135 -0.003349 20 O -0.000005 0.000006 0.000061 0.000042 0.000105 -0.000279 21 H 0.000005 -0.000002 0.000327 -0.000004 0.000053 0.000146 19 20 21 1 H -0.000902 -0.000037 0.000029 2 C 0.003051 0.000502 -0.000100 3 H 0.000972 0.000143 -0.000012 4 H -0.001063 -0.000057 0.000001 5 C -0.007379 -0.002015 0.000527 6 C 0.002329 0.000254 -0.000243 7 H -0.005127 -0.000641 0.000204 8 H 0.002025 -0.000167 -0.000152 9 C 0.001068 0.000171 0.000014 10 H 0.000313 0.000007 0.000007 11 C -0.000057 -0.000073 0.000033 12 H -0.000104 -0.000035 0.000009 13 H -0.000016 -0.000005 0.000005 14 H 0.000019 0.000006 -0.000002 15 C -0.002783 0.000061 0.000327 16 H 0.000968 0.000042 -0.000004 17 H -0.000135 0.000105 0.000053 18 H -0.003349 -0.000279 0.000146 19 O 0.011507 0.000844 -0.000996 20 O 0.000844 0.001284 0.000354 21 H -0.000996 0.000354 -0.000113 Mulliken charges and spin densities: 1 2 1 H 0.257613 0.000741 2 C -1.238197 0.005159 3 H 0.334299 -0.000173 4 H 0.239967 0.000833 5 C 1.924712 0.027483 6 C -0.461792 -0.066413 7 H 0.312193 0.052787 8 H 0.151589 -0.019528 9 C -0.498776 1.080244 10 H 0.285793 -0.131680 11 C -0.887311 -0.033588 12 H 0.300264 0.048451 13 H 0.317945 0.011778 14 H 0.232664 0.014151 15 C -1.328231 0.017157 16 H 0.322052 -0.007990 17 H 0.334891 -0.002641 18 H 0.162043 0.001496 19 O -0.607258 0.001184 20 O -0.315531 0.000464 21 H 0.161071 0.000086 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.406318 0.006561 5 C 1.924712 0.027483 6 C 0.001990 -0.033154 9 C -0.212983 0.948563 11 C -0.036439 0.040791 15 C -0.509245 0.008022 19 O -0.607258 0.001184 20 O -0.154460 0.000550 Electronic spatial extent (au): = 1202.9003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4771 Y= 0.4304 Z= 1.4366 Tot= 1.5738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7837 YY= -50.1419 ZZ= -51.6466 XY= 1.2591 XZ= -3.8068 YZ= -2.1049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4071 YY= 0.0488 ZZ= -1.4559 XY= 1.2591 XZ= -3.8068 YZ= -2.1049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.3374 YYY= -6.3384 ZZZ= -3.2271 XYY= -8.4946 XXY= -10.4339 XXZ= 10.1573 XZZ= -5.9103 YZZ= -1.6250 YYZ= 2.0809 XYZ= 4.6440 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -896.9943 YYYY= -384.3675 ZZZZ= -254.8752 XXXY= 52.2520 XXXZ= -18.1435 YYYX= 20.8704 YYYZ= -5.8523 ZZZX= 3.8729 ZZZY= -1.2262 XXYY= -202.0661 XXZZ= -204.6708 YYZZ= -105.1517 XXYZ= -7.8735 YYXZ= -8.7694 ZZXY= 2.4273 N-N= 4.080285292447D+02 E-N=-1.718517486923D+03 KE= 3.841611406080D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00016 0.69664 0.24858 0.23238 2 C(13) -0.00055 -0.62112 -0.22163 -0.20718 3 H(1) 0.00002 0.08758 0.03125 0.02921 4 H(1) -0.00003 -0.15490 -0.05527 -0.05167 5 C(13) 0.05061 56.90079 20.30361 18.98006 6 C(13) -0.02782 -31.27950 -11.16130 -10.43372 7 H(1) 0.01662 74.27509 26.50320 24.77550 8 H(1) 0.00124 5.56336 1.98515 1.85574 9 C(13) 0.03403 38.25213 13.64931 12.75954 10 H(1) -0.01332 -59.52653 -21.24054 -19.85591 11 C(13) -0.02810 -31.59191 -11.27278 -10.53793 12 H(1) 0.02843 127.06904 45.34139 42.38567 13 H(1) 0.01343 60.04606 21.42592 20.02921 14 H(1) 0.00293 13.07874 4.66682 4.36260 15 C(13) -0.00133 -1.49147 -0.53219 -0.49750 16 H(1) 0.00033 1.49468 0.53334 0.49857 17 H(1) 0.00021 0.95950 0.34237 0.32006 18 H(1) -0.00014 -0.63724 -0.22738 -0.21256 19 O(17) -0.00017 0.10502 0.03747 0.03503 20 O(17) -0.00044 0.26865 0.09586 0.08961 21 H(1) 0.00004 0.18521 0.06609 0.06178 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002137 -0.000022 -0.002115 2 Atom 0.006088 -0.000554 -0.005534 3 Atom 0.001815 0.004666 -0.006481 4 Atom 0.002290 -0.000030 -0.002260 5 Atom 0.031988 -0.018502 -0.013486 6 Atom 0.008428 -0.009181 0.000753 7 Atom 0.007052 -0.007540 0.000487 8 Atom 0.002928 0.003611 -0.006539 9 Atom -0.428634 -0.372473 0.801106 10 Atom -0.058830 0.059851 -0.001021 11 Atom -0.001123 -0.002938 0.004061 12 Atom 0.002217 0.004981 -0.007198 13 Atom -0.005482 0.005286 0.000196 14 Atom 0.011902 -0.008626 -0.003276 15 Atom 0.007393 -0.007977 0.000584 16 Atom 0.001778 -0.008489 0.006711 17 Atom 0.001096 -0.001297 0.000201 18 Atom 0.002292 -0.002860 0.000568 19 Atom 0.023617 -0.013690 -0.009928 20 Atom 0.000648 0.003925 -0.004573 21 Atom 0.001703 -0.000576 -0.001126 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003970 0.002093 -0.001635 2 Atom -0.003305 0.001074 0.001067 3 Atom -0.008512 -0.000304 0.001280 4 Atom -0.002787 -0.000696 0.000535 5 Atom -0.030781 -0.036757 0.019912 6 Atom 0.007887 0.005975 0.005730 7 Atom 0.003898 0.011358 0.001421 8 Atom 0.012665 0.001227 0.001419 9 Atom -0.153003 -0.423166 0.496879 10 Atom 0.025768 -0.030117 -0.015331 11 Atom -0.013261 0.000086 0.000606 12 Atom -0.012574 0.000134 0.001592 13 Atom -0.005190 0.005404 -0.011336 14 Atom -0.003925 0.008422 -0.002064 15 Atom 0.005321 0.000115 0.002960 16 Atom 0.000529 -0.009984 0.001325 17 Atom 0.002482 -0.003746 -0.003013 18 Atom -0.000496 -0.003203 0.000693 19 Atom 0.003036 -0.009091 -0.002976 20 Atom -0.001418 0.000063 -0.000304 21 Atom 0.001507 -0.000625 -0.000333 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0031 -1.635 -0.584 -0.545 0.5057 0.8137 0.2866 1 H(1) Bbb -0.0030 -1.586 -0.566 -0.529 -0.4178 -0.0596 0.9066 Bcc 0.0060 3.221 1.149 1.074 0.7548 -0.5782 0.3098 Baa -0.0060 -0.810 -0.289 -0.270 -0.1604 -0.2810 0.9462 2 C(13) Bbb -0.0014 -0.194 -0.069 -0.065 0.3419 0.8835 0.3204 Bcc 0.0075 1.004 0.358 0.335 0.9259 -0.3749 0.0457 Baa -0.0068 -3.631 -1.295 -1.211 -0.2580 -0.2941 0.9203 3 H(1) Bbb -0.0051 -2.743 -0.979 -0.915 0.7210 0.5754 0.3861 Bcc 0.0119 6.374 2.274 2.126 -0.6431 0.7631 0.0636 Baa -0.0024 -1.272 -0.454 -0.424 0.0449 -0.1705 0.9843 4 H(1) Bbb -0.0019 -1.004 -0.358 -0.335 0.5650 0.8169 0.1157 Bcc 0.0043 2.276 0.812 0.759 0.8238 -0.5510 -0.1330 Baa -0.0362 -4.857 -1.733 -1.620 0.1085 -0.6538 0.7488 5 C(13) Bbb -0.0318 -4.262 -1.521 -1.422 0.5903 0.6485 0.4807 Bcc 0.0680 9.119 3.254 3.042 0.7999 -0.3898 -0.4563 Baa -0.0131 -1.758 -0.627 -0.586 -0.2646 0.9261 -0.2690 6 C(13) Bbb -0.0024 -0.321 -0.115 -0.107 -0.5320 0.0924 0.8417 Bcc 0.0155 2.079 0.742 0.694 0.8043 0.3658 0.4683 Baa -0.0093 -4.973 -1.775 -1.659 -0.5033 0.7195 0.4785 7 H(1) Bbb -0.0069 -3.700 -1.320 -1.234 0.3428 0.6746 -0.6538 Bcc 0.0163 8.674 3.095 2.893 0.7932 0.1649 0.5862 Baa -0.0094 -5.018 -1.790 -1.674 0.7139 -0.6991 0.0405 8 H(1) Bbb -0.0067 -3.569 -1.274 -1.191 -0.0865 -0.0307 0.9958 Bcc 0.0161 8.587 3.064 2.864 0.6949 0.7144 0.0824 Baa -0.5605 -75.208 -26.836 -25.087 0.9140 -0.1956 0.3554 9 C(13) Bbb -0.5540 -74.339 -26.526 -24.797 0.2936 0.9235 -0.2469 Bcc 1.1144 149.547 53.362 49.883 -0.2799 0.3301 0.9015 Baa -0.0741 -39.552 -14.113 -13.193 0.9256 -0.1377 0.3524 10 H(1) Bbb 0.0023 1.242 0.443 0.414 -0.2838 0.3636 0.8873 Bcc 0.0718 38.310 13.670 12.779 0.2503 0.9213 -0.2975 Baa -0.0153 -2.058 -0.734 -0.686 0.6821 0.7308 -0.0259 11 C(13) Bbb 0.0041 0.544 0.194 0.182 0.0531 -0.0143 0.9985 Bcc 0.0113 1.514 0.540 0.505 0.7294 -0.6824 -0.0486 Baa -0.0096 -5.132 -1.831 -1.712 0.6564 0.6132 -0.4395 12 H(1) Bbb -0.0067 -3.565 -1.272 -1.189 0.3562 0.2616 0.8970 Bcc 0.0163 8.697 3.103 2.901 -0.6650 0.7453 0.0467 Baa -0.0095 -5.044 -1.800 -1.682 -0.5020 0.4092 0.7619 13 H(1) Bbb -0.0074 -3.939 -1.406 -1.314 0.8050 0.5433 0.2386 Bcc 0.0168 8.983 3.205 2.996 -0.3163 0.7331 -0.6021 Baa -0.0094 -5.037 -1.797 -1.680 0.1099 0.9780 0.1771 14 H(1) Bbb -0.0070 -3.730 -1.331 -1.244 -0.4243 -0.1150 0.8982 Bcc 0.0164 8.767 3.128 2.924 0.8988 -0.1739 0.4023 Baa -0.0104 -1.389 -0.496 -0.463 -0.2767 0.9283 -0.2483 15 C(13) Bbb 0.0012 0.158 0.056 0.053 -0.1896 0.2005 0.9612 Bcc 0.0092 1.231 0.439 0.411 0.9421 0.3131 0.1205 Baa -0.0090 -4.813 -1.717 -1.605 -0.2836 0.9237 -0.2578 16 H(1) Bbb -0.0055 -2.950 -1.053 -0.984 0.7360 0.3819 0.5589 Bcc 0.0146 7.763 2.770 2.590 -0.6147 0.0312 0.7881 Baa -0.0037 -1.989 -0.710 -0.664 0.2086 0.6699 0.7125 17 H(1) Bbb -0.0026 -1.409 -0.503 -0.470 0.7324 -0.5898 0.3401 Bcc 0.0064 3.399 1.213 1.134 0.6481 0.4509 -0.6137 Baa -0.0030 -1.601 -0.571 -0.534 -0.0505 0.9710 -0.2338 18 H(1) Bbb -0.0018 -0.978 -0.349 -0.326 0.6150 0.2146 0.7587 Bcc 0.0048 2.579 0.920 0.860 0.7869 -0.1055 -0.6080 Baa -0.0154 1.117 0.399 0.373 0.0645 0.8298 0.5543 19 O(17) Bbb -0.0108 0.783 0.279 0.261 0.2581 -0.5504 0.7940 Bcc 0.0263 -1.900 -0.678 -0.634 0.9640 0.0919 -0.2497 Baa -0.0046 0.332 0.118 0.111 -0.0025 0.0352 0.9994 20 O(17) Bbb 0.0001 -0.009 -0.003 -0.003 0.9373 0.3484 -0.0099 Bcc 0.0045 -0.323 -0.115 -0.108 -0.3486 0.9367 -0.0339 Baa -0.0013 -0.711 -0.254 -0.237 -0.3849 0.8843 0.2644 21 H(1) Bbb -0.0013 -0.670 -0.239 -0.223 0.2815 -0.1603 0.9461 Bcc 0.0026 1.381 0.493 0.461 0.8790 0.4385 -0.1873 --------------------------------------------------------------------------------- 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 0.000644099 -0.001272054 0.003639196 2 6 0.000790841 -0.001098994 0.000390022 3 1 -0.002665778 -0.002122695 -0.001030061 4 1 0.002986214 -0.002073592 -0.001479868 5 6 -0.003673493 -0.001335958 -0.001734942 6 6 -0.000677190 0.000375053 0.000819347 7 1 0.000969762 -0.000176892 0.003891001 8 1 0.000294145 0.003520704 -0.000031656 9 6 -0.000542901 -0.000976449 -0.000079634 10 1 -0.001359471 -0.003457991 0.001456113 11 6 -0.000373273 -0.000077755 0.000037293 12 1 -0.002206182 0.003131754 0.002474415 13 1 0.000482026 0.002507844 -0.003087568 14 1 -0.003548930 -0.001860405 -0.001582325 15 6 0.000049699 0.000099228 -0.001028337 16 1 -0.002646147 -0.001235231 -0.001948362 17 1 -0.000008607 0.003458369 -0.001349845 18 1 0.002912052 -0.001395350 -0.002454722 19 8 0.006755611 -0.013656013 0.005061251 20 8 -0.007933121 0.016482624 0.004751972 21 1 0.009750644 0.001163805 -0.006713292 ------------------------------------------------------------------- Cartesian Forces: Max 0.016482624 RMS 0.003916383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017808073 RMS 0.003285328 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00337 0.00356 0.00480 0.00803 Eigenvalues --- 0.00839 0.00857 0.00992 0.03838 0.03928 Eigenvalues --- 0.05455 0.05547 0.05551 0.05656 0.05669 Eigenvalues --- 0.05774 0.07048 0.07108 0.07156 0.09705 Eigenvalues --- 0.13115 0.15824 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16047 0.16840 0.22009 Eigenvalues --- 0.22030 0.25000 0.27096 0.29199 0.29330 Eigenvalues --- 0.32677 0.32961 0.33055 0.33500 0.33668 Eigenvalues --- 0.34061 0.34106 0.34111 0.34190 0.34200 Eigenvalues --- 0.34200 0.34283 0.34302 0.34999 0.36765 Eigenvalues --- 0.37867 0.52648 RFO step: Lambda=-3.30531424D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05300041 RMS(Int)= 0.00220692 Iteration 2 RMS(Cart)= 0.00211759 RMS(Int)= 0.00002674 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00002670 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06993 -0.00384 0.00000 -0.01113 -0.01113 2.05880 R2 2.06854 -0.00353 0.00000 -0.01019 -0.01019 2.05835 R3 2.06993 -0.00386 0.00000 -0.01119 -0.01119 2.05874 R4 2.89591 -0.00687 0.00000 -0.02325 -0.02325 2.87265 R5 2.94159 -0.00847 0.00000 -0.03087 -0.03087 2.91072 R6 2.89320 -0.00680 0.00000 -0.02292 -0.02292 2.87028 R7 2.74560 -0.00993 0.00000 -0.02600 -0.02600 2.71960 R8 2.08183 -0.00399 0.00000 -0.01179 -0.01179 2.07004 R9 2.07152 -0.00349 0.00000 -0.01015 -0.01015 2.06138 R10 2.82923 -0.00732 0.00000 -0.02217 -0.02217 2.80706 R11 2.05676 -0.00396 0.00000 -0.01122 -0.01122 2.04554 R12 2.82421 -0.00702 0.00000 -0.02109 -0.02109 2.80312 R13 2.08955 -0.00449 0.00000 -0.01344 -0.01344 2.07611 R14 2.07894 -0.00389 0.00000 -0.01144 -0.01144 2.06750 R15 2.07143 -0.00428 0.00000 -0.01243 -0.01243 2.05900 R16 2.07010 -0.00342 0.00000 -0.00991 -0.00991 2.06019 R17 2.06823 -0.00365 0.00000 -0.01054 -0.01054 2.05768 R18 2.07226 -0.00401 0.00000 -0.01167 -0.01167 2.06059 R19 2.76202 -0.01781 0.00000 -0.04801 -0.04801 2.71402 R20 1.83983 -0.01187 0.00000 -0.02241 -0.02241 1.81742 A1 1.89644 0.00052 0.00000 0.00258 0.00257 1.89901 A2 1.89336 0.00080 0.00000 0.00533 0.00532 1.89868 A3 1.93531 -0.00073 0.00000 -0.00457 -0.00458 1.93073 A4 1.89108 0.00058 0.00000 0.00372 0.00371 1.89479 A5 1.91519 -0.00041 0.00000 -0.00274 -0.00275 1.91244 A6 1.93149 -0.00069 0.00000 -0.00392 -0.00393 1.92756 A7 1.95156 -0.00026 0.00000 -0.00426 -0.00430 1.94726 A8 1.94474 0.00034 0.00000 -0.00046 -0.00053 1.94422 A9 1.76921 0.00032 0.00000 0.00855 0.00855 1.77776 A10 1.95898 -0.00069 0.00000 -0.00912 -0.00914 1.94984 A11 1.89981 0.00038 0.00000 0.00462 0.00464 1.90445 A12 1.93024 0.00003 0.00000 0.00274 0.00274 1.93299 A13 1.85307 0.00133 0.00000 0.00710 0.00711 1.86018 A14 1.87646 0.00093 0.00000 0.00086 0.00078 1.87724 A15 2.01425 -0.00392 0.00000 -0.01988 -0.01991 1.99434 A16 1.86262 -0.00019 0.00000 0.00782 0.00779 1.87041 A17 1.93010 0.00103 0.00000 0.00496 0.00498 1.93508 A18 1.92012 0.00104 0.00000 0.00119 0.00111 1.92122 A19 2.06982 0.00067 0.00000 0.00391 0.00380 2.07361 A20 2.13433 -0.00190 0.00000 -0.00760 -0.00771 2.12662 A21 2.06803 0.00126 0.00000 0.00756 0.00745 2.07548 A22 1.95362 -0.00085 0.00000 -0.00535 -0.00536 1.94826 A23 1.95113 -0.00112 0.00000 -0.00735 -0.00736 1.94376 A24 1.95400 -0.00019 0.00000 -0.00055 -0.00055 1.95346 A25 1.84837 0.00085 0.00000 0.00408 0.00405 1.85242 A26 1.86596 0.00072 0.00000 0.00527 0.00527 1.87123 A27 1.88508 0.00077 0.00000 0.00494 0.00494 1.89002 A28 1.92169 -0.00089 0.00000 -0.00585 -0.00587 1.91583 A29 1.93658 -0.00065 0.00000 -0.00404 -0.00406 1.93253 A30 1.92864 -0.00047 0.00000 -0.00239 -0.00239 1.92625 A31 1.88637 0.00068 0.00000 0.00314 0.00312 1.88949 A32 1.89103 0.00072 0.00000 0.00460 0.00459 1.89562 A33 1.89836 0.00068 0.00000 0.00498 0.00498 1.90335 A34 1.91278 -0.00308 0.00000 -0.01216 -0.01216 1.90062 A35 1.74327 -0.00069 0.00000 -0.00424 -0.00424 1.73903 D1 0.96864 0.00040 0.00000 0.00721 0.00721 0.97585 D2 -3.10641 -0.00045 0.00000 -0.00865 -0.00866 -3.11507 D3 -1.05274 -0.00010 0.00000 -0.00099 -0.00098 -1.05372 D4 -1.12651 0.00049 0.00000 0.00869 0.00869 -1.11782 D5 1.08163 -0.00037 0.00000 -0.00717 -0.00718 1.07445 D6 3.13530 -0.00001 0.00000 0.00049 0.00049 3.13580 D7 3.07061 0.00047 0.00000 0.00829 0.00829 3.07890 D8 -1.00444 -0.00039 0.00000 -0.00757 -0.00758 -1.01202 D9 1.04923 -0.00004 0.00000 0.00009 0.00010 1.04933 D10 -1.03072 0.00012 0.00000 0.00069 0.00072 -1.03001 D11 -3.01919 -0.00072 0.00000 -0.01201 -0.01199 -3.03117 D12 1.11417 -0.00011 0.00000 -0.00056 -0.00057 1.11360 D13 3.05209 0.00043 0.00000 0.01194 0.01193 3.06402 D14 1.06363 -0.00042 0.00000 -0.00077 -0.00078 1.06286 D15 -1.08620 0.00019 0.00000 0.01068 0.01064 -1.07555 D16 0.90944 0.00058 0.00000 0.01129 0.01131 0.92075 D17 -1.07902 -0.00026 0.00000 -0.00141 -0.00140 -1.08042 D18 3.05434 0.00035 0.00000 0.01004 0.01002 3.06436 D19 -1.11769 0.00035 0.00000 0.00780 0.00780 -1.10989 D20 3.07788 0.00050 0.00000 0.01026 0.01025 3.08814 D21 0.97067 0.00038 0.00000 0.00826 0.00826 0.97892 D22 1.08637 -0.00027 0.00000 -0.00544 -0.00543 1.08094 D23 -1.00124 -0.00012 0.00000 -0.00297 -0.00297 -1.00421 D24 -3.10846 -0.00024 0.00000 -0.00498 -0.00497 -3.11343 D25 -3.07144 -0.00024 0.00000 -0.00388 -0.00388 -3.07532 D26 1.12413 -0.00010 0.00000 -0.00142 -0.00142 1.12271 D27 -0.98308 -0.00022 0.00000 -0.00342 -0.00342 -0.98650 D28 3.13426 -0.00022 0.00000 -0.00384 -0.00383 3.13043 D29 1.07507 -0.00024 0.00000 -0.00512 -0.00513 1.06994 D30 -1.08477 0.00035 0.00000 0.00138 0.00139 -1.08338 D31 -1.26592 -0.00015 0.00000 -0.00312 -0.00312 -1.26904 D32 2.03705 -0.00051 0.00000 -0.03199 -0.03196 2.00509 D33 0.83752 -0.00041 0.00000 -0.00416 -0.00418 0.83334 D34 -2.14269 -0.00076 0.00000 -0.03303 -0.03303 -2.17571 D35 2.89071 0.00063 0.00000 0.00919 0.00917 2.89988 D36 -0.08950 0.00027 0.00000 -0.01967 -0.01967 -0.10917 D37 1.26475 -0.00001 0.00000 0.01134 0.01136 1.27611 D38 -0.80571 0.00024 0.00000 0.01473 0.01474 -0.79097 D39 -2.92351 0.00019 0.00000 0.01399 0.01400 -2.90951 D40 -1.71562 -0.00031 0.00000 -0.01718 -0.01719 -1.73281 D41 2.49711 -0.00006 0.00000 -0.01379 -0.01381 2.48329 D42 0.37931 -0.00011 0.00000 -0.01453 -0.01455 0.36476 D43 2.06379 -0.00114 0.00000 -0.14074 -0.14074 1.92305 Item Value Threshold Converged? Maximum Force 0.017808 0.000450 NO RMS Force 0.003285 0.000300 NO Maximum Displacement 0.249922 0.001800 NO RMS Displacement 0.053153 0.001200 NO Predicted change in Energy=-1.709217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.819463 2.054572 -1.303637 2 6 0 -0.692461 1.875456 -0.236521 3 1 0 0.209264 2.385292 0.100212 4 1 0 -1.546656 2.295016 0.293761 5 6 0 -0.571345 0.386679 0.045800 6 6 0 0.575042 -0.251282 -0.761221 7 1 0 0.349335 -0.074233 -1.818409 8 1 0 0.531673 -1.329094 -0.598867 9 6 0 1.925045 0.262658 -0.415001 10 1 0 2.200297 1.260528 -0.731543 11 6 0 2.958242 -0.604695 0.201866 12 1 0 3.373579 -1.318045 -0.523126 13 1 0 2.540465 -1.205928 1.014870 14 1 0 3.791765 -0.025652 0.598253 15 6 0 -0.430721 0.114464 1.533463 16 1 0 0.494753 0.556346 1.903311 17 1 0 -0.399026 -0.956438 1.727946 18 1 0 -1.267391 0.550878 2.079850 19 8 0 -1.828539 -0.111018 -0.447059 20 8 0 -1.868851 -1.534994 -0.264501 21 1 0 -2.533023 -1.589715 0.428913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089472 0.000000 3 H 1.771567 1.089233 0.000000 4 H 1.771525 1.089439 1.768859 0.000000 5 C 2.159724 1.520142 2.146337 2.157421 0.000000 6 C 2.748786 2.530789 2.797746 3.478250 1.540286 7 H 2.482516 2.718271 3.122497 3.697213 2.129639 8 H 3.710992 3.449484 3.793325 4.272050 2.139187 9 C 3.396020 3.079660 2.777574 4.084792 2.541589 10 H 3.174390 2.998538 2.433335 4.020083 3.008300 11 C 4.858940 4.435196 4.062909 5.358253 3.669491 12 H 5.437402 5.178153 4.910819 6.158752 4.334995 13 H 5.224505 4.638180 4.378122 5.429656 3.627513 14 H 5.404437 4.941593 4.346839 5.828976 4.417233 15 C 3.458941 2.510467 2.760516 2.745356 1.518887 16 H 3.775759 2.780001 2.584126 3.127455 2.148418 17 H 4.293418 3.459026 3.766522 3.734420 2.159462 18 H 3.729574 2.729584 3.076451 2.511996 2.156109 19 O 2.538058 2.298060 3.268594 2.533233 1.439149 20 O 3.881494 3.607748 4.451990 3.883870 2.339367 21 H 4.383930 3.979684 4.840337 4.010278 2.810888 6 7 8 9 10 6 C 0.000000 7 H 1.095416 0.000000 8 H 1.090833 1.759320 0.000000 9 C 1.485432 2.136799 2.123432 0.000000 10 H 2.219888 2.527632 3.083513 1.082454 0.000000 11 C 2.594625 3.342050 2.655967 1.483349 2.219187 12 H 3.004410 3.517225 2.842936 2.146757 2.840611 13 H 2.815800 3.756228 2.579643 2.140098 3.041230 14 H 3.499483 4.206297 3.709481 2.143467 2.440366 15 C 2.531976 3.446613 2.748980 3.060736 3.655950 16 H 2.785397 3.777561 3.133231 2.739809 3.216707 17 H 2.764418 3.730277 2.533600 3.388174 4.209573 18 H 3.479900 4.266262 3.734494 4.061896 4.520221 19 O 2.428081 2.573925 2.660330 3.772274 4.265394 20 O 2.804864 3.077142 2.432429 4.200934 4.958935 21 H 3.587184 3.956657 3.242933 4.900800 5.645783 11 12 13 14 15 11 C 0.000000 12 H 1.098630 0.000000 13 H 1.094072 1.752735 0.000000 14 H 1.089575 1.761434 1.769851 0.000000 15 C 3.711524 4.555693 3.292464 4.327083 0.000000 16 H 3.211185 4.205779 2.842512 3.593353 1.090206 17 H 3.704577 4.408019 3.035017 4.439065 1.088880 18 H 4.766356 5.639766 4.326698 5.303073 1.090418 19 O 4.855728 5.340855 4.735426 5.717323 2.434585 20 O 4.937994 5.253287 4.602949 5.921573 2.832243 21 H 5.583530 5.989000 5.121613 6.517508 2.923000 16 17 18 19 20 16 H 0.000000 17 H 1.765817 0.000000 18 H 1.770974 1.774794 0.000000 19 O 3.371542 2.736583 2.671752 0.000000 20 O 3.828803 2.542628 3.195089 1.436197 0.000000 21 H 3.993351 2.577299 2.984888 1.857463 0.961739 21 21 H 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 -0.824188 2.077326 -1.254962 2 6 0 -0.688841 1.878764 -0.192322 3 1 0 0.216819 2.380469 0.146058 4 1 0 -1.537658 2.290601 0.352450 5 6 0 -0.568914 0.384886 0.062190 6 6 0 0.569296 -0.240984 -0.765606 7 1 0 0.335325 -0.044448 -1.817541 8 1 0 0.524725 -1.321443 -0.622293 9 6 0 1.923304 0.263666 -0.421369 10 1 0 2.198295 1.266459 -0.722192 11 6 0 2.959492 -0.616921 0.171257 12 1 0 3.367175 -1.318029 -0.569843 13 1 0 2.546996 -1.231758 0.976749 14 1 0 3.797606 -0.046943 0.571086 15 6 0 -0.416710 0.085644 1.543509 16 1 0 0.512811 0.518759 1.913580 17 1 0 -0.385939 -0.988650 1.718449 18 1 0 -1.247831 0.514004 2.104543 19 8 0 -1.831285 -0.101090 -0.429131 20 8 0 -1.873448 -1.528027 -0.271864 21 1 0 -2.532026 -1.593747 0.425917 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8843912 1.3113784 1.1545889 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 412.9685321059 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 = 412.9550558032 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.22D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.009753 -0.003327 0.001440 Ang= -1.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -386.795064370 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.000032130 0.000096639 -0.000008567 2 6 0.000768923 0.000774190 0.000506592 3 1 -0.000403857 0.000312592 -0.000103673 4 1 -0.000023853 0.000182271 -0.000075362 5 6 -0.002454169 0.001461375 -0.002121881 6 6 0.000418176 -0.000472502 -0.000524873 7 1 0.000062708 -0.000071279 0.000065914 8 1 0.000373181 0.000105951 -0.000412355 9 6 0.000986646 0.000259761 -0.000921572 10 1 -0.000056982 -0.000057841 0.000078961 11 6 0.000385414 0.000235471 0.000500027 12 1 -0.000057835 -0.000092094 0.000098735 13 1 -0.000031985 -0.000080412 0.000064012 14 1 0.000123962 -0.000263671 0.000054971 15 6 0.000054228 0.000143239 0.001087356 16 1 -0.000285568 -0.000196762 0.000198181 17 1 0.000428908 0.000010835 0.000423902 18 1 0.000042222 0.000047266 0.000308129 19 8 0.003286754 -0.005926449 0.000938420 20 8 -0.003871382 0.006222892 0.000090902 21 1 0.000286637 -0.002691471 -0.000247818 ------------------------------------------------------------------- Cartesian Forces: Max 0.006222892 RMS 0.001423485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007160432 RMS 0.001036626 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.60D-03 DEPred=-1.71D-03 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.0454D-01 5.5643D-01 Trust test= 9.38D-01 RLast= 1.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00337 0.00356 0.00506 0.00797 Eigenvalues --- 0.00838 0.00842 0.00992 0.03952 0.03986 Eigenvalues --- 0.05499 0.05583 0.05591 0.05706 0.05707 Eigenvalues --- 0.05775 0.07003 0.07078 0.07219 0.09517 Eigenvalues --- 0.12994 0.15430 0.15881 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16308 0.16802 0.21791 Eigenvalues --- 0.22044 0.23912 0.27703 0.29244 0.30224 Eigenvalues --- 0.32696 0.32980 0.33240 0.33567 0.33740 Eigenvalues --- 0.34057 0.34105 0.34146 0.34180 0.34200 Eigenvalues --- 0.34257 0.34288 0.34761 0.35051 0.36100 Eigenvalues --- 0.40192 0.52700 RFO step: Lambda=-4.76042793D-04 EMin= 2.29961967D-03 Quartic linear search produced a step of -0.04721. Iteration 1 RMS(Cart)= 0.02119139 RMS(Int)= 0.00017588 Iteration 2 RMS(Cart)= 0.00026451 RMS(Int)= 0.00001405 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05880 0.00003 0.00053 -0.00207 -0.00154 2.05726 R2 2.05835 -0.00022 0.00048 -0.00257 -0.00209 2.05626 R3 2.05874 0.00005 0.00053 -0.00201 -0.00148 2.05726 R4 2.87265 0.00125 0.00110 -0.00040 0.00069 2.87335 R5 2.91072 0.00234 0.00146 0.00226 0.00371 2.91443 R6 2.87028 0.00200 0.00108 0.00205 0.00313 2.87342 R7 2.71960 0.00082 0.00123 -0.00294 -0.00172 2.71788 R8 2.07004 -0.00009 0.00056 -0.00252 -0.00197 2.06807 R9 2.06138 -0.00018 0.00048 -0.00246 -0.00198 2.05940 R10 2.80706 0.00120 0.00105 -0.00079 0.00026 2.80732 R11 2.04554 -0.00009 0.00053 -0.00241 -0.00188 2.04366 R12 2.80312 0.00071 0.00100 -0.00202 -0.00103 2.80210 R13 2.07611 -0.00003 0.00063 -0.00267 -0.00204 2.07407 R14 2.06750 0.00010 0.00054 -0.00191 -0.00137 2.06613 R15 2.05900 -0.00003 0.00059 -0.00247 -0.00188 2.05712 R16 2.06019 -0.00026 0.00047 -0.00262 -0.00215 2.05804 R17 2.05768 0.00008 0.00050 -0.00182 -0.00132 2.05637 R18 2.06059 0.00014 0.00055 -0.00186 -0.00131 2.05929 R19 2.71402 -0.00342 0.00227 -0.01810 -0.01583 2.69819 R20 1.81742 -0.00022 0.00106 -0.00472 -0.00366 1.81377 A1 1.89901 -0.00025 -0.00012 -0.00038 -0.00050 1.89851 A2 1.89868 -0.00016 -0.00025 -0.00072 -0.00097 1.89771 A3 1.93073 -0.00001 0.00022 -0.00108 -0.00087 1.92986 A4 1.89479 -0.00036 -0.00018 -0.00117 -0.00134 1.89345 A5 1.91244 0.00063 0.00013 0.00364 0.00377 1.91621 A6 1.92756 0.00013 0.00019 -0.00033 -0.00015 1.92741 A7 1.94726 0.00003 0.00020 -0.00179 -0.00161 1.94565 A8 1.94422 -0.00035 0.00002 -0.00510 -0.00508 1.93914 A9 1.77776 0.00003 -0.00040 0.00222 0.00182 1.77958 A10 1.94984 0.00006 0.00043 -0.00203 -0.00161 1.94823 A11 1.90445 0.00024 -0.00022 0.00594 0.00572 1.91018 A12 1.93299 -0.00001 -0.00013 0.00144 0.00131 1.93430 A13 1.86018 -0.00009 -0.00034 0.00253 0.00220 1.86237 A14 1.87724 0.00006 -0.00004 0.00143 0.00140 1.87864 A15 1.99434 0.00074 0.00094 0.00000 0.00094 1.99528 A16 1.87041 -0.00003 -0.00037 -0.00084 -0.00121 1.86920 A17 1.93508 -0.00022 -0.00024 0.00043 0.00019 1.93528 A18 1.92122 -0.00048 -0.00005 -0.00343 -0.00348 1.91775 A19 2.07361 0.00006 -0.00018 0.00171 0.00145 2.07507 A20 2.12662 -0.00017 0.00036 -0.00173 -0.00144 2.12518 A21 2.07548 0.00014 -0.00035 0.00290 0.00247 2.07795 A22 1.94826 0.00001 0.00025 -0.00112 -0.00086 1.94739 A23 1.94376 -0.00010 0.00035 -0.00231 -0.00196 1.94181 A24 1.95346 0.00045 0.00003 0.00297 0.00299 1.95645 A25 1.85242 -0.00010 -0.00019 -0.00061 -0.00080 1.85162 A26 1.87123 -0.00015 -0.00025 0.00064 0.00039 1.87162 A27 1.89002 -0.00014 -0.00023 0.00038 0.00014 1.89016 A28 1.91583 0.00022 0.00028 -0.00066 -0.00038 1.91545 A29 1.93253 0.00056 0.00019 0.00286 0.00304 1.93557 A30 1.92625 0.00025 0.00011 0.00151 0.00162 1.92786 A31 1.88949 -0.00049 -0.00015 -0.00322 -0.00337 1.88612 A32 1.89562 -0.00032 -0.00022 -0.00167 -0.00188 1.89374 A33 1.90335 -0.00025 -0.00024 0.00102 0.00078 1.90412 A34 1.90062 0.00716 0.00057 0.02487 0.02545 1.92606 A35 1.73903 0.00492 0.00020 0.02835 0.02855 1.76758 D1 0.97585 0.00020 -0.00034 -0.00080 -0.00114 0.97471 D2 -3.11507 0.00004 0.00041 -0.00875 -0.00834 -3.12340 D3 -1.05372 -0.00011 0.00005 -0.00812 -0.00807 -1.06179 D4 -1.11782 0.00011 -0.00041 -0.00198 -0.00239 -1.12021 D5 1.07445 -0.00005 0.00034 -0.00993 -0.00959 1.06486 D6 3.13580 -0.00020 -0.00002 -0.00930 -0.00932 3.12648 D7 3.07890 0.00008 -0.00039 -0.00262 -0.00302 3.07588 D8 -1.01202 -0.00008 0.00036 -0.01058 -0.01021 -1.02223 D9 1.04933 -0.00023 0.00000 -0.00994 -0.00995 1.03938 D10 -1.03001 -0.00024 -0.00003 0.00236 0.00232 -1.02769 D11 -3.03117 -0.00018 0.00057 0.00141 0.00198 -3.02920 D12 1.11360 -0.00010 0.00003 0.00475 0.00478 1.11838 D13 3.06402 0.00015 -0.00056 0.01203 0.01147 3.07549 D14 1.06286 0.00021 0.00004 0.01109 0.01113 1.07399 D15 -1.07555 0.00029 -0.00050 0.01443 0.01393 -1.06162 D16 0.92075 -0.00005 -0.00053 0.00742 0.00688 0.92763 D17 -1.08042 0.00001 0.00007 0.00648 0.00654 -1.07388 D18 3.06436 0.00009 -0.00047 0.00981 0.00934 3.07370 D19 -1.10989 0.00006 -0.00037 0.01798 0.01761 -1.09229 D20 3.08814 0.00019 -0.00048 0.02060 0.02012 3.10825 D21 0.97892 -0.00004 -0.00039 0.01645 0.01605 0.99497 D22 1.08094 -0.00012 0.00026 0.01014 0.01040 1.09134 D23 -1.00421 0.00001 0.00014 0.01276 0.01291 -0.99130 D24 -3.11343 -0.00022 0.00023 0.00861 0.00884 -3.10459 D25 -3.07532 0.00023 0.00018 0.01736 0.01754 -3.05777 D26 1.12271 0.00035 0.00007 0.01999 0.02005 1.14277 D27 -0.98650 0.00013 0.00016 0.01583 0.01599 -0.97052 D28 3.13043 0.00026 0.00018 0.00824 0.00842 3.13885 D29 1.06994 0.00010 0.00024 0.00665 0.00689 1.07683 D30 -1.08338 -0.00013 -0.00007 0.00419 0.00412 -1.07927 D31 -1.26904 -0.00009 0.00015 -0.01226 -0.01212 -1.28116 D32 2.00509 -0.00027 0.00151 -0.03792 -0.03641 1.96867 D33 0.83334 0.00015 0.00020 -0.00863 -0.00844 0.82491 D34 -2.17571 -0.00003 0.00156 -0.03429 -0.03273 -2.20845 D35 2.89988 -0.00033 -0.00043 -0.01156 -0.01200 2.88789 D36 -0.10917 -0.00051 0.00093 -0.03723 -0.03629 -0.14546 D37 1.27611 -0.00006 -0.00054 0.00640 0.00586 1.28197 D38 -0.79097 0.00013 -0.00070 0.00943 0.00874 -0.78224 D39 -2.90951 0.00007 -0.00066 0.00850 0.00784 -2.90167 D40 -1.73281 -0.00023 0.00081 -0.01921 -0.01840 -1.75121 D41 2.48329 -0.00005 0.00065 -0.01617 -0.01552 2.46777 D42 0.36476 -0.00011 0.00069 -0.01711 -0.01642 0.34834 D43 1.92305 0.00027 0.00664 0.01197 0.01861 1.94166 Item Value Threshold Converged? Maximum Force 0.007160 0.000450 NO RMS Force 0.001037 0.000300 NO Maximum Displacement 0.086805 0.001800 NO RMS Displacement 0.021165 0.001200 NO Predicted change in Energy=-2.438072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.824035 2.055842 -1.297925 2 6 0 -0.692555 1.872972 -0.232822 3 1 0 0.206480 2.386233 0.102316 4 1 0 -1.545997 2.287478 0.301022 5 6 0 -0.567333 0.382754 0.041982 6 6 0 0.578008 -0.247976 -0.775890 7 1 0 0.349504 -0.064819 -1.830355 8 1 0 0.538706 -1.326144 -0.622132 9 6 0 1.929655 0.262594 -0.430513 10 1 0 2.209079 1.257945 -0.747931 11 6 0 2.948285 -0.599845 0.215480 12 1 0 3.366017 -1.329147 -0.490381 13 1 0 2.513834 -1.182930 1.031980 14 1 0 3.780986 -0.022434 0.613240 15 6 0 -0.408710 0.111808 1.529761 16 1 0 0.510889 0.569819 1.891191 17 1 0 -0.353091 -0.957103 1.725913 18 1 0 -1.246357 0.533100 2.085069 19 8 0 -1.828557 -0.115706 -0.436960 20 8 0 -1.901219 -1.531138 -0.263924 21 1 0 -2.571604 -1.602507 0.419240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088656 0.000000 3 H 1.769687 1.088125 0.000000 4 H 1.769608 1.088654 1.766468 0.000000 5 C 2.158812 1.520509 2.148570 2.157049 0.000000 6 C 2.746966 2.531338 2.801488 3.478457 1.542251 7 H 2.481507 2.719013 3.124632 3.697160 2.132266 8 H 3.708313 3.449914 3.796964 4.272758 2.141191 9 C 3.398669 3.083567 2.786231 4.088454 2.544138 10 H 3.184166 3.010494 2.450787 4.032473 3.016353 11 C 4.855251 4.423970 4.055485 5.342520 3.654472 12 H 5.446725 5.176090 4.913045 6.150950 4.322645 13 H 5.201872 4.606430 4.350527 5.390757 3.595143 14 H 5.401666 4.931628 4.340485 5.814630 4.404360 15 C 3.456526 2.507781 2.754825 2.745316 1.520546 16 H 3.763077 2.767294 2.567508 3.116051 2.148751 17 H 4.294557 3.458497 3.758600 3.739070 2.162577 18 H 3.733865 2.733967 3.078335 2.520011 2.158213 19 O 2.542823 2.299351 3.269846 2.529773 1.438240 20 O 3.885346 3.612451 4.463443 3.876491 2.352832 21 H 4.402973 4.004368 4.871163 4.024653 2.846171 6 7 8 9 10 6 C 0.000000 7 H 1.094376 0.000000 8 H 1.089785 1.756855 0.000000 9 C 1.485570 2.136266 2.120270 0.000000 10 H 2.220129 2.525741 3.079527 1.081460 0.000000 11 C 2.593229 3.350426 2.652391 1.482806 2.219452 12 H 3.003905 3.534602 2.830381 2.144845 2.845678 13 H 2.808907 3.758652 2.580258 2.137683 3.036252 14 H 3.498517 4.212840 3.706506 2.144315 2.441935 15 C 2.533590 3.449125 2.756074 3.055055 3.654357 16 H 2.790451 3.778719 3.148371 2.738174 3.212839 17 H 2.762032 3.733209 2.538662 3.368792 4.194169 18 H 3.481877 4.270226 3.737937 4.060589 4.526735 19 O 2.433911 2.586134 2.665217 3.777209 4.276228 20 O 2.838165 3.109591 2.474584 4.233299 4.990771 21 H 3.630860 3.994751 3.291635 4.945909 5.692047 11 12 13 14 15 11 C 0.000000 12 H 1.097553 0.000000 13 H 1.093347 1.750765 0.000000 14 H 1.088581 1.760022 1.768550 0.000000 15 C 3.674670 4.517288 3.235027 4.290872 0.000000 16 H 3.180727 4.174891 2.796813 3.560542 1.089067 17 H 3.648030 4.345358 2.958344 4.382036 1.088182 18 H 4.730111 5.601331 4.265302 5.267740 1.089728 19 O 4.845440 5.334688 4.706710 5.707766 2.436333 20 O 4.961333 5.275970 4.614468 5.944162 2.853798 21 H 5.613913 6.013109 5.139375 6.549020 2.974936 16 17 18 19 20 16 H 0.000000 17 H 1.762177 0.000000 18 H 1.768290 1.774154 0.000000 19 O 3.370940 2.750085 2.668433 0.000000 20 O 3.857047 2.585666 3.194948 1.427820 0.000000 21 H 4.048136 2.654381 3.015308 1.869698 0.959803 21 21 H 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 -0.816633 2.087821 -1.240308 2 6 0 -0.675528 1.881347 -0.180765 3 1 0 0.231518 2.379614 0.155410 4 1 0 -1.519567 2.291842 0.370833 5 6 0 -0.560636 0.384626 0.061254 6 6 0 0.570352 -0.238557 -0.781983 7 1 0 0.332347 -0.031182 -1.829842 8 1 0 0.523112 -1.319353 -0.650535 9 6 0 1.930052 0.252889 -0.440498 10 1 0 2.214926 1.252273 -0.739885 11 6 0 2.947761 -0.631789 0.176208 12 1 0 3.351520 -1.349594 -0.549297 13 1 0 2.516811 -1.228224 0.984883 14 1 0 3.789712 -0.070138 0.577051 15 6 0 -0.388704 0.080930 1.541209 16 1 0 0.538692 0.523228 1.902285 17 1 0 -0.340502 -0.992329 1.714213 18 1 0 -1.216663 0.497618 2.114238 19 8 0 -1.831227 -0.092672 -0.414477 20 8 0 -1.914613 -1.510765 -0.270496 21 1 0 -2.578345 -1.590757 0.418187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8894178 1.3064363 1.1528264 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 412.7576118739 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 = 412.7440999843 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001479 -0.001956 0.003778 Ang= -0.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -386.795263184 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.000156205 0.000277025 -0.000573268 2 6 -0.000271342 0.000017500 -0.000174882 3 1 0.000395091 0.000135784 0.000112115 4 1 -0.000473197 0.000284431 0.000211572 5 6 -0.000808820 -0.000441573 0.000301029 6 6 -0.000128642 -0.000212796 -0.000213432 7 1 -0.000191664 0.000217351 -0.000357280 8 1 -0.000135157 -0.000862139 -0.000116760 9 6 0.000397765 0.000279542 -0.000647004 10 1 0.000112634 0.000468434 -0.000193111 11 6 -0.000014506 0.000101927 0.000372630 12 1 0.000239784 -0.000506969 -0.000300181 13 1 -0.000101181 -0.000375623 0.000545714 14 1 0.000508044 0.000207813 0.000217711 15 6 -0.000012670 -0.000222208 0.000184708 16 1 0.000408983 0.000189926 0.000330865 17 1 -0.000061161 -0.000698990 0.000254014 18 1 -0.000426658 0.000135530 0.000291245 19 8 -0.000604055 -0.000626814 -0.000233576 20 8 0.002287912 0.001241157 -0.001523479 21 1 -0.000964955 0.000390692 0.001511369 ------------------------------------------------------------------- Cartesian Forces: Max 0.002287912 RMS 0.000561971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003068512 RMS 0.000547155 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.99D-04 DEPred=-2.44D-04 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 8.4853D-01 3.1486D-01 Trust test= 8.15D-01 RLast= 1.05D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00337 0.00350 0.00490 0.00714 Eigenvalues --- 0.00830 0.00840 0.00997 0.03950 0.04238 Eigenvalues --- 0.05499 0.05565 0.05593 0.05683 0.05706 Eigenvalues --- 0.05735 0.06999 0.07060 0.07229 0.09542 Eigenvalues --- 0.13004 0.15693 0.15941 0.15969 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16084 0.16249 0.16772 0.21863 Eigenvalues --- 0.22181 0.26282 0.27683 0.29294 0.30021 Eigenvalues --- 0.32702 0.33000 0.33266 0.33553 0.33747 Eigenvalues --- 0.34054 0.34108 0.34152 0.34183 0.34200 Eigenvalues --- 0.34264 0.34295 0.34931 0.35793 0.37869 Eigenvalues --- 0.41853 0.54523 RFO step: Lambda=-1.62411272D-04 EMin= 2.28210674D-03 Quartic linear search produced a step of -0.14841. Iteration 1 RMS(Cart)= 0.02810318 RMS(Int)= 0.00126429 Iteration 2 RMS(Cart)= 0.00122587 RMS(Int)= 0.00000727 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000715 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05726 0.00063 0.00023 0.00063 0.00085 2.05812 R2 2.05626 0.00042 0.00031 -0.00014 0.00017 2.05643 R3 2.05726 0.00058 0.00022 0.00055 0.00077 2.05803 R4 2.87335 0.00082 -0.00010 0.00242 0.00232 2.87566 R5 2.91443 0.00115 -0.00055 0.00507 0.00452 2.91895 R6 2.87342 0.00113 -0.00047 0.00454 0.00408 2.87750 R7 2.71788 -0.00090 0.00025 -0.00315 -0.00290 2.71498 R8 2.06807 0.00042 0.00029 -0.00008 0.00021 2.06829 R9 2.05940 0.00084 0.00029 0.00095 0.00124 2.06064 R10 2.80732 0.00110 -0.00004 0.00269 0.00265 2.80997 R11 2.04366 0.00052 0.00028 0.00016 0.00044 2.04410 R12 2.80210 0.00113 0.00015 0.00211 0.00226 2.80436 R13 2.07407 0.00062 0.00030 0.00039 0.00069 2.07477 R14 2.06613 0.00065 0.00020 0.00079 0.00099 2.06712 R15 2.05712 0.00058 0.00028 0.00033 0.00061 2.05773 R16 2.05804 0.00053 0.00032 0.00011 0.00043 2.05847 R17 2.05637 0.00073 0.00020 0.00099 0.00119 2.05755 R18 2.05929 0.00053 0.00019 0.00051 0.00070 2.05999 R19 2.69819 -0.00169 0.00235 -0.01237 -0.01002 2.68817 R20 1.81377 0.00172 0.00054 0.00063 0.00117 1.81494 A1 1.89851 -0.00005 0.00007 -0.00044 -0.00036 1.89815 A2 1.89771 -0.00017 0.00014 -0.00132 -0.00117 1.89654 A3 1.92986 0.00025 0.00013 0.00086 0.00099 1.93085 A4 1.89345 0.00003 0.00020 -0.00056 -0.00036 1.89309 A5 1.91621 -0.00015 -0.00056 0.00107 0.00051 1.91672 A6 1.92741 0.00009 0.00002 0.00032 0.00034 1.92775 A7 1.94565 0.00020 0.00024 0.00224 0.00248 1.94813 A8 1.93914 0.00014 0.00075 0.00059 0.00134 1.94048 A9 1.77958 -0.00001 -0.00027 0.00045 0.00018 1.77976 A10 1.94823 -0.00001 0.00024 -0.00024 0.00000 1.94823 A11 1.91018 -0.00024 -0.00085 -0.00106 -0.00191 1.90826 A12 1.93430 -0.00009 -0.00020 -0.00200 -0.00219 1.93211 A13 1.86237 -0.00019 -0.00033 0.00040 0.00007 1.86244 A14 1.87864 -0.00027 -0.00021 -0.00050 -0.00070 1.87794 A15 1.99528 0.00061 -0.00014 0.00285 0.00271 1.99798 A16 1.86920 0.00005 0.00018 -0.00145 -0.00127 1.86793 A17 1.93528 -0.00016 -0.00003 -0.00015 -0.00018 1.93510 A18 1.91775 -0.00007 0.00052 -0.00138 -0.00087 1.91688 A19 2.07507 -0.00006 -0.00022 0.00077 0.00052 2.07558 A20 2.12518 0.00001 0.00021 -0.00058 -0.00040 2.12478 A21 2.07795 0.00005 -0.00037 0.00191 0.00151 2.07945 A22 1.94739 0.00009 0.00013 -0.00001 0.00012 1.94751 A23 1.94181 0.00018 0.00029 -0.00017 0.00012 1.94193 A24 1.95645 0.00010 -0.00044 0.00203 0.00158 1.95803 A25 1.85162 -0.00015 0.00012 -0.00117 -0.00105 1.85057 A26 1.87162 -0.00010 -0.00006 -0.00023 -0.00028 1.87134 A27 1.89016 -0.00015 -0.00002 -0.00065 -0.00067 1.88949 A28 1.91545 0.00023 0.00006 0.00128 0.00134 1.91679 A29 1.93557 0.00012 -0.00045 0.00204 0.00158 1.93715 A30 1.92786 -0.00004 -0.00024 0.00030 0.00006 1.92792 A31 1.88612 -0.00011 0.00050 -0.00168 -0.00118 1.88494 A32 1.89374 -0.00009 0.00028 -0.00125 -0.00097 1.89277 A33 1.90412 -0.00012 -0.00012 -0.00081 -0.00092 1.90320 A34 1.92606 -0.00307 -0.00378 0.00239 -0.00138 1.92468 A35 1.76758 -0.00091 -0.00424 0.00957 0.00533 1.77291 D1 0.97471 -0.00013 0.00017 -0.00031 -0.00014 0.97457 D2 -3.12340 0.00011 0.00124 0.00151 0.00275 -3.12066 D3 -1.06179 0.00006 0.00120 -0.00030 0.00090 -1.06089 D4 -1.12021 -0.00014 0.00035 -0.00100 -0.00064 -1.12085 D5 1.06486 0.00011 0.00142 0.00082 0.00225 1.06711 D6 3.12648 0.00006 0.00138 -0.00098 0.00040 3.12688 D7 3.07588 -0.00013 0.00045 -0.00118 -0.00074 3.07514 D8 -1.02223 0.00012 0.00152 0.00063 0.00215 -1.02008 D9 1.03938 0.00007 0.00148 -0.00117 0.00030 1.03968 D10 -1.02769 0.00007 -0.00034 0.00968 0.00934 -1.01835 D11 -3.02920 0.00024 -0.00029 0.01139 0.01109 -3.01810 D12 1.11838 0.00013 -0.00071 0.01164 0.01093 1.12932 D13 3.07549 -0.00026 -0.00170 0.00738 0.00568 3.08117 D14 1.07399 -0.00009 -0.00165 0.00909 0.00744 1.08142 D15 -1.06162 -0.00020 -0.00207 0.00934 0.00727 -1.05435 D16 0.92763 0.00003 -0.00102 0.01083 0.00981 0.93744 D17 -1.07388 0.00020 -0.00097 0.01254 0.01157 -1.06231 D18 3.07370 0.00009 -0.00139 0.01279 0.01140 3.08510 D19 -1.09229 -0.00009 -0.00261 0.00563 0.00302 -1.08927 D20 3.10825 -0.00018 -0.00299 0.00561 0.00263 3.11088 D21 0.99497 -0.00008 -0.00238 0.00508 0.00269 0.99767 D22 1.09134 0.00027 -0.00154 0.00884 0.00730 1.09864 D23 -0.99130 0.00018 -0.00192 0.00883 0.00691 -0.98440 D24 -3.10459 0.00028 -0.00131 0.00829 0.00697 -3.09761 D25 -3.05777 -0.00011 -0.00260 0.00589 0.00329 -3.05448 D26 1.14277 -0.00020 -0.00298 0.00588 0.00290 1.14567 D27 -0.97052 -0.00010 -0.00237 0.00534 0.00297 -0.96755 D28 3.13885 -0.00007 -0.00125 -0.00217 -0.00342 3.13543 D29 1.07683 -0.00019 -0.00102 -0.00452 -0.00554 1.07130 D30 -1.07927 0.00004 -0.00061 -0.00213 -0.00275 -1.08201 D31 -1.28116 -0.00014 0.00180 -0.01927 -0.01747 -1.29863 D32 1.96867 -0.00025 0.00540 -0.04218 -0.03677 1.93190 D33 0.82491 -0.00008 0.00125 -0.01683 -0.01558 0.80933 D34 -2.20845 -0.00019 0.00486 -0.03974 -0.03488 -2.24333 D35 2.88789 -0.00016 0.00178 -0.01957 -0.01779 2.87009 D36 -0.14546 -0.00027 0.00539 -0.04248 -0.03709 -0.18256 D37 1.28197 -0.00001 -0.00087 0.00292 0.00205 1.28402 D38 -0.78224 0.00000 -0.00130 0.00450 0.00321 -0.77903 D39 -2.90167 0.00000 -0.00116 0.00403 0.00287 -2.89880 D40 -1.75121 -0.00011 0.00273 -0.01996 -0.01723 -1.76844 D41 2.46777 -0.00010 0.00230 -0.01838 -0.01607 2.45169 D42 0.34834 -0.00010 0.00244 -0.01885 -0.01641 0.33192 D43 1.94166 -0.00070 -0.00276 -0.11044 -0.11320 1.82847 Item Value Threshold Converged? Maximum Force 0.003069 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.176366 0.001800 NO RMS Displacement 0.028371 0.001200 NO Predicted change in Energy=-8.953476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.838042 2.069196 -1.295359 2 6 0 -0.700125 1.879685 -0.231770 3 1 0 0.198827 2.394388 0.101671 4 1 0 -1.552495 2.289016 0.308570 5 6 0 -0.568840 0.387149 0.034278 6 6 0 0.574803 -0.240004 -0.793179 7 1 0 0.345714 -0.044532 -1.845423 8 1 0 0.529800 -1.320330 -0.651990 9 6 0 1.931928 0.258090 -0.445035 10 1 0 2.223522 1.249242 -0.765422 11 6 0 2.931395 -0.606414 0.230215 12 1 0 3.346362 -1.356126 -0.456197 13 1 0 2.479081 -1.167705 1.052965 14 1 0 3.768596 -0.034350 0.627134 15 6 0 -0.404857 0.105767 1.521747 16 1 0 0.512576 0.566479 1.885919 17 1 0 -0.342235 -0.964525 1.711649 18 1 0 -1.243966 0.518013 2.082340 19 8 0 -1.829234 -0.112337 -0.441168 20 8 0 -1.892549 -1.524241 -0.279680 21 1 0 -2.478275 -1.605663 0.477096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089109 0.000000 3 H 1.769899 1.088218 0.000000 4 H 1.769563 1.089061 1.766647 0.000000 5 C 2.160946 1.521736 2.150084 2.158683 0.000000 6 C 2.753311 2.536474 2.807514 3.483560 1.544644 7 H 2.484290 2.720343 3.124273 3.699775 2.134487 8 H 3.711308 3.453896 3.804823 4.276214 2.143236 9 C 3.417000 3.098830 2.804691 4.102899 2.549556 10 H 3.213462 3.038084 2.482458 4.061145 3.029854 11 C 4.867743 4.425161 4.060574 5.338064 3.643789 12 H 5.472317 5.186028 4.927935 6.153919 4.313743 13 H 5.195715 4.587425 4.335091 5.362522 3.570030 14 H 5.416826 4.936671 4.349498 5.814940 4.398010 15 C 3.461039 2.511730 2.760224 2.748717 1.522705 16 H 3.768668 2.771238 2.573564 3.117641 2.151789 17 H 4.300160 3.463306 3.763917 3.744180 2.166089 18 H 3.738956 2.739528 3.086338 2.525450 2.160434 19 O 2.543854 2.299323 3.269768 2.530847 1.436708 20 O 3.880255 3.607060 4.458132 3.873320 2.346100 21 H 4.397334 3.976425 4.827860 4.006744 2.795234 6 7 8 9 10 6 C 0.000000 7 H 1.094490 0.000000 8 H 1.090442 1.756653 0.000000 9 C 1.486973 2.137460 2.121368 0.000000 10 H 2.221913 2.523175 3.079653 1.081692 0.000000 11 C 2.595210 3.362993 2.656241 1.484003 2.221674 12 H 3.006796 3.557261 2.823585 2.146262 2.853827 13 H 2.809831 3.770069 2.594198 2.139223 3.035371 14 H 3.501414 4.222530 3.712102 2.146723 2.444192 15 C 2.537356 3.453083 2.762692 3.058104 3.667023 16 H 2.798545 3.784718 3.162488 2.746455 3.228485 17 H 2.764064 3.737970 2.544372 3.364207 4.197589 18 H 3.485845 4.274442 3.741966 4.067122 4.546198 19 O 2.433024 2.589774 2.658710 3.779361 4.287642 20 O 2.828564 3.106592 2.459262 4.222637 4.987003 21 H 3.577696 3.975694 3.225642 4.875838 5.639258 11 12 13 14 15 11 C 0.000000 12 H 1.097919 0.000000 13 H 1.093871 1.750785 0.000000 14 H 1.088902 1.760391 1.768806 0.000000 15 C 3.647716 4.485648 3.187253 4.270560 0.000000 16 H 3.157170 4.148766 2.751063 3.542204 1.089294 17 H 3.611031 4.296353 2.904302 4.352049 1.088810 18 H 4.704077 5.570248 4.214538 5.248667 1.090098 19 O 4.833059 5.322972 4.680578 5.699391 2.435047 20 O 4.936885 5.244578 4.584125 5.923736 2.848735 21 H 5.506721 5.904210 5.009871 6.443209 2.884328 16 17 18 19 20 16 H 0.000000 17 H 1.762114 0.000000 18 H 1.768154 1.774386 0.000000 19 O 3.370490 2.751729 2.666078 0.000000 20 O 3.852993 2.584984 3.189137 1.422519 0.000000 21 H 3.955778 2.549087 2.934336 1.869354 0.960424 21 21 H 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 -0.845251 2.102890 -1.216849 2 6 0 -0.693291 1.883903 -0.160861 3 1 0 0.211859 2.386667 0.174025 4 1 0 -1.536778 2.280741 0.402259 5 6 0 -0.563240 0.384262 0.062400 6 6 0 0.566814 -0.223291 -0.797706 7 1 0 0.323869 0.001608 -1.840925 8 1 0 0.520224 -1.306945 -0.685519 9 6 0 1.930239 0.261140 -0.454940 10 1 0 2.220632 1.259851 -0.752104 11 6 0 2.936090 -0.624437 0.182461 12 1 0 3.339086 -1.356256 -0.529902 13 1 0 2.493335 -1.206751 0.995746 14 1 0 3.780560 -0.065895 0.583223 15 6 0 -0.379670 0.061748 1.539192 16 1 0 0.544206 0.509647 1.903062 17 1 0 -0.317941 -1.013523 1.698850 18 1 0 -1.209607 0.460906 2.122451 19 8 0 -1.831705 -0.098352 -0.408991 20 8 0 -1.897412 -1.513961 -0.285332 21 1 0 -2.472904 -1.614394 0.476992 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8783820 1.3127810 1.1585994 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 413.0020889195 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 = 412.9884970857 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004176 -0.000863 -0.002486 Ang= -0.57 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -386.795342988 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.000069281 -0.000003284 -0.000277667 2 6 0.000087988 -0.000350574 0.000060068 3 1 0.000472713 0.000101378 0.000078711 4 1 -0.000282293 0.000075518 0.000164237 5 6 0.000506391 0.000040919 0.000245410 6 6 0.000342011 0.000117360 0.000079177 7 1 -0.000159678 0.000354077 -0.000079849 8 1 -0.000193134 -0.000330278 -0.000010757 9 6 -0.000172691 0.000138300 -0.000344645 10 1 0.000108811 0.000270021 -0.000149368 11 6 -0.000242526 0.000061278 0.000194491 12 1 0.000071993 -0.000275040 -0.000183230 13 1 -0.000015727 -0.000193473 0.000347159 14 1 0.000250741 0.000212874 0.000079595 15 6 0.000015721 0.000221712 -0.000329371 16 1 0.000256290 0.000068461 0.000197376 17 1 0.000153614 -0.000406573 0.000082021 18 1 -0.000321992 0.000178066 0.000123618 19 8 -0.000811696 0.000686864 -0.000372235 20 8 0.001054687 -0.000975086 -0.000957262 21 1 -0.001051943 0.000007481 0.001052521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054687 RMS 0.000381445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001469863 RMS 0.000255720 Search for a local minimum. Step number 4 out of a maximum of 108 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= -7.98D-05 DEPred=-8.95D-05 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 8.4853D-01 4.2232D-01 Trust test= 8.91D-01 RLast= 1.41D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00231 0.00323 0.00345 0.00456 0.00763 Eigenvalues --- 0.00829 0.00845 0.01037 0.03955 0.04296 Eigenvalues --- 0.05515 0.05555 0.05588 0.05678 0.05696 Eigenvalues --- 0.05806 0.07011 0.07048 0.07239 0.09622 Eigenvalues --- 0.13018 0.15737 0.15955 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.16100 0.16730 0.16963 0.21879 Eigenvalues --- 0.22174 0.27539 0.28097 0.29551 0.30691 Eigenvalues --- 0.32917 0.33054 0.33375 0.33697 0.33875 Eigenvalues --- 0.34049 0.34113 0.34150 0.34183 0.34202 Eigenvalues --- 0.34293 0.34436 0.34826 0.35235 0.36122 Eigenvalues --- 0.43169 0.53826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.27069760D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89862 0.10138 Iteration 1 RMS(Cart)= 0.01580447 RMS(Int)= 0.00012824 Iteration 2 RMS(Cart)= 0.00017715 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05812 0.00028 -0.00009 0.00081 0.00073 2.05884 R2 2.05643 0.00046 -0.00002 0.00103 0.00101 2.05745 R3 2.05803 0.00033 -0.00008 0.00091 0.00083 2.05886 R4 2.87566 -0.00020 -0.00024 -0.00009 -0.00033 2.87534 R5 2.91895 -0.00012 -0.00046 0.00079 0.00033 2.91929 R6 2.87750 0.00007 -0.00041 0.00132 0.00091 2.87840 R7 2.71498 0.00090 0.00029 0.00059 0.00089 2.71587 R8 2.06829 0.00017 -0.00002 0.00032 0.00030 2.06859 R9 2.06064 0.00033 -0.00013 0.00110 0.00097 2.06161 R10 2.80997 0.00006 -0.00027 0.00076 0.00050 2.81047 R11 2.04410 0.00032 -0.00004 0.00075 0.00070 2.04480 R12 2.80436 0.00036 -0.00023 0.00139 0.00116 2.80552 R13 2.07477 0.00033 -0.00007 0.00087 0.00080 2.07556 R14 2.06712 0.00037 -0.00010 0.00109 0.00099 2.06810 R15 2.05773 0.00033 -0.00006 0.00084 0.00078 2.05851 R16 2.05847 0.00031 -0.00004 0.00075 0.00071 2.05918 R17 2.05755 0.00042 -0.00012 0.00129 0.00117 2.05872 R18 2.05999 0.00038 -0.00007 0.00100 0.00093 2.06092 R19 2.68817 0.00097 0.00102 -0.00210 -0.00109 2.68708 R20 1.81494 0.00147 -0.00012 0.00241 0.00229 1.81723 A1 1.89815 0.00007 0.00004 0.00001 0.00005 1.89820 A2 1.89654 0.00003 0.00012 -0.00019 -0.00007 1.89647 A3 1.93085 -0.00005 -0.00010 -0.00015 -0.00025 1.93060 A4 1.89309 0.00012 0.00004 0.00086 0.00089 1.89398 A5 1.91672 -0.00015 -0.00005 -0.00059 -0.00064 1.91608 A6 1.92775 -0.00002 -0.00003 0.00008 0.00005 1.92780 A7 1.94813 -0.00022 -0.00025 -0.00110 -0.00136 1.94678 A8 1.94048 -0.00001 -0.00014 -0.00003 -0.00017 1.94032 A9 1.77976 0.00009 -0.00002 0.00080 0.00078 1.78054 A10 1.94823 0.00014 0.00000 0.00034 0.00035 1.94857 A11 1.90826 0.00001 0.00019 -0.00008 0.00011 1.90837 A12 1.93211 -0.00002 0.00022 0.00010 0.00032 1.93243 A13 1.86244 -0.00008 -0.00001 -0.00127 -0.00127 1.86117 A14 1.87794 -0.00016 0.00007 -0.00104 -0.00097 1.87696 A15 1.99798 -0.00004 -0.00027 0.00025 -0.00002 1.99796 A16 1.86793 0.00007 0.00013 0.00072 0.00085 1.86878 A17 1.93510 -0.00001 0.00002 -0.00063 -0.00061 1.93449 A18 1.91688 0.00022 0.00009 0.00191 0.00200 1.91888 A19 2.07558 -0.00001 -0.00005 0.00035 0.00028 2.07586 A20 2.12478 0.00000 0.00004 -0.00018 -0.00015 2.12462 A21 2.07945 0.00002 -0.00015 0.00090 0.00073 2.08018 A22 1.94751 -0.00001 -0.00001 -0.00006 -0.00007 1.94744 A23 1.94193 0.00021 -0.00001 0.00110 0.00108 1.94301 A24 1.95803 -0.00011 -0.00016 -0.00012 -0.00028 1.95775 A25 1.85057 -0.00007 0.00011 -0.00052 -0.00041 1.85016 A26 1.87134 0.00004 0.00003 0.00004 0.00007 1.87141 A27 1.88949 -0.00006 0.00007 -0.00051 -0.00044 1.88904 A28 1.91679 0.00016 -0.00014 0.00118 0.00104 1.91783 A29 1.93715 0.00003 -0.00016 0.00063 0.00047 1.93763 A30 1.92792 -0.00014 -0.00001 -0.00067 -0.00068 1.92724 A31 1.88494 -0.00011 0.00012 -0.00113 -0.00101 1.88393 A32 1.89277 -0.00001 0.00010 -0.00028 -0.00018 1.89258 A33 1.90320 0.00007 0.00009 0.00024 0.00033 1.90354 A34 1.92468 0.00003 0.00014 -0.00037 -0.00023 1.92445 A35 1.77291 -0.00025 -0.00054 0.00069 0.00015 1.77306 D1 0.97457 0.00000 0.00001 0.00677 0.00679 0.98135 D2 -3.12066 0.00001 -0.00028 0.00637 0.00609 -3.11457 D3 -1.06089 0.00003 -0.00009 0.00691 0.00682 -1.05407 D4 -1.12085 0.00004 0.00007 0.00723 0.00729 -1.11356 D5 1.06711 0.00005 -0.00023 0.00682 0.00660 1.07370 D6 3.12688 0.00007 -0.00004 0.00737 0.00733 3.13420 D7 3.07514 -0.00001 0.00007 0.00649 0.00656 3.08171 D8 -1.02008 0.00001 -0.00022 0.00608 0.00587 -1.01422 D9 1.03968 0.00003 -0.00003 0.00663 0.00660 1.04628 D10 -1.01835 -0.00001 -0.00095 -0.00099 -0.00193 -1.02028 D11 -3.01810 0.00002 -0.00112 -0.00071 -0.00183 -3.01993 D12 1.12932 -0.00011 -0.00111 -0.00256 -0.00367 1.12565 D13 3.08117 0.00006 -0.00058 -0.00037 -0.00094 3.08023 D14 1.08142 0.00009 -0.00075 -0.00009 -0.00084 1.08058 D15 -1.05435 -0.00005 -0.00074 -0.00194 -0.00268 -1.05702 D16 0.93744 -0.00001 -0.00099 -0.00067 -0.00166 0.93578 D17 -1.06231 0.00002 -0.00117 -0.00039 -0.00156 -1.06387 D18 3.08510 -0.00012 -0.00116 -0.00224 -0.00340 3.08171 D19 -1.08927 0.00010 -0.00031 0.00696 0.00665 -1.08262 D20 3.11088 0.00013 -0.00027 0.00721 0.00694 3.11782 D21 0.99767 0.00011 -0.00027 0.00694 0.00666 1.00433 D22 1.09864 -0.00008 -0.00074 0.00574 0.00500 1.10364 D23 -0.98440 -0.00006 -0.00070 0.00599 0.00529 -0.97910 D24 -3.09761 -0.00008 -0.00071 0.00572 0.00501 -3.09260 D25 -3.05448 0.00001 -0.00033 0.00594 0.00561 -3.04887 D26 1.14567 0.00003 -0.00029 0.00620 0.00590 1.15157 D27 -0.96755 0.00002 -0.00030 0.00592 0.00562 -0.96192 D28 3.13543 0.00000 0.00035 0.00500 0.00534 3.14077 D29 1.07130 0.00020 0.00056 0.00588 0.00644 1.07774 D30 -1.08201 0.00004 0.00028 0.00544 0.00572 -1.07629 D31 -1.29863 -0.00010 0.00177 -0.01845 -0.01668 -1.31531 D32 1.93190 -0.00016 0.00373 -0.03247 -0.02874 1.90316 D33 0.80933 -0.00024 0.00158 -0.02041 -0.01883 0.79050 D34 -2.24333 -0.00031 0.00354 -0.03443 -0.03089 -2.27422 D35 2.87009 -0.00003 0.00180 -0.01870 -0.01690 2.85319 D36 -0.18256 -0.00009 0.00376 -0.03272 -0.02896 -0.21152 D37 1.28402 0.00000 -0.00021 -0.00112 -0.00133 1.28269 D38 -0.77903 -0.00004 -0.00033 -0.00115 -0.00148 -0.78051 D39 -2.89880 -0.00004 -0.00029 -0.00119 -0.00148 -2.90028 D40 -1.76844 -0.00006 0.00175 -0.01515 -0.01340 -1.78184 D41 2.45169 -0.00010 0.00163 -0.01518 -0.01355 2.43815 D42 0.33192 -0.00010 0.00166 -0.01522 -0.01355 0.31837 D43 1.82847 0.00033 0.01148 0.01059 0.02206 1.85053 Item Value Threshold Converged? Maximum Force 0.001470 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.062417 0.001800 NO RMS Displacement 0.015843 0.001200 NO Predicted change in Energy=-2.440629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.842926 2.071401 -1.288681 2 6 0 -0.694823 1.877946 -0.226779 3 1 0 0.210185 2.387968 0.099139 4 1 0 -1.540690 2.288521 0.323630 5 6 0 -0.566063 0.384227 0.032795 6 6 0 0.573771 -0.240416 -0.802115 7 1 0 0.338748 -0.040561 -1.852390 8 1 0 0.528210 -1.321611 -0.663824 9 6 0 1.932595 0.257963 -0.459941 10 1 0 2.227813 1.244219 -0.793119 11 6 0 2.924165 -0.596453 0.240662 12 1 0 3.336616 -1.366064 -0.425622 13 1 0 2.465970 -1.134675 1.076168 14 1 0 3.764064 -0.019829 0.626255 15 6 0 -0.396486 0.096727 1.518956 16 1 0 0.520236 0.559306 1.883677 17 1 0 -0.328553 -0.974649 1.704412 18 1 0 -1.236295 0.503424 2.083496 19 8 0 -1.829353 -0.111670 -0.440133 20 8 0 -1.896777 -1.522622 -0.277077 21 1 0 -2.498422 -1.602357 0.468852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089493 0.000000 3 H 1.770679 1.088754 0.000000 4 H 1.770187 1.089501 1.768006 0.000000 5 C 2.160904 1.521564 2.149870 2.158894 0.000000 6 C 2.754682 2.535310 2.802295 3.483356 1.544821 7 H 2.484855 2.718741 3.118132 3.700267 2.133788 8 H 3.712545 3.453112 3.800557 4.276502 2.143034 9 C 3.417438 3.095487 2.795745 4.098885 2.549906 10 H 3.218579 3.043708 2.484977 4.066855 3.037674 11 C 4.862850 4.408881 4.036395 5.316474 3.631340 12 H 5.479928 5.178383 4.913523 6.140480 4.301694 13 H 5.178825 4.556772 4.295599 5.323337 3.548086 14 H 5.409675 4.920457 4.324973 5.793140 4.389243 15 C 3.461427 2.511840 2.762918 2.746265 1.523184 16 H 3.769416 2.769333 2.573851 3.109879 2.153245 17 H 4.301349 3.464239 3.764882 3.744879 2.167316 18 H 3.739635 2.742239 3.095397 2.525145 2.160740 19 O 2.541431 2.300271 3.270889 2.535267 1.437176 20 O 3.879555 3.607089 4.457976 3.874592 2.345825 21 H 4.396144 3.981128 4.836934 4.009647 2.805472 6 7 8 9 10 6 C 0.000000 7 H 1.094649 0.000000 8 H 1.090955 1.757747 0.000000 9 C 1.487235 2.137377 2.123422 0.000000 10 H 2.222628 2.518189 3.080398 1.082064 0.000000 11 C 2.595862 3.372575 2.661682 1.484615 2.222989 12 H 3.007016 3.574890 2.818841 2.147072 2.859734 13 H 2.812128 3.781351 2.611022 2.140925 3.034813 14 H 3.502409 4.228108 3.718830 2.147387 2.443871 15 C 2.538195 3.453317 2.762476 3.060498 3.680948 16 H 2.802838 3.788269 3.166651 2.752837 3.248102 17 H 2.763324 3.737466 2.542237 3.364007 4.206667 18 H 3.486601 4.274094 3.740588 4.070772 4.563303 19 O 2.433641 2.588473 2.659342 3.780115 4.292276 20 O 2.832548 3.110578 2.463847 4.227058 4.993391 21 H 3.592855 3.984584 3.243805 4.894625 5.659758 11 12 13 14 15 11 C 0.000000 12 H 1.098341 0.000000 13 H 1.094393 1.751268 0.000000 14 H 1.089315 1.761110 1.769280 0.000000 15 C 3.625088 4.456141 3.147391 4.256839 0.000000 16 H 3.132755 4.119699 2.703244 3.526887 1.089670 17 H 3.586889 4.257196 2.868738 4.338619 1.089429 18 H 4.681367 5.540954 4.171911 5.234590 1.090590 19 O 4.826431 5.316103 4.668566 5.694904 2.436096 20 O 4.936328 5.237842 4.584249 5.926173 2.845857 21 H 5.519815 5.907926 5.023220 6.461261 2.899610 16 17 18 19 20 16 H 0.000000 17 H 1.762271 0.000000 18 H 1.768742 1.775500 0.000000 19 O 3.372072 2.756122 2.664350 0.000000 20 O 3.852952 2.585711 3.180158 1.421943 0.000000 21 H 3.973262 2.574676 2.938427 1.869774 0.961636 21 21 H 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 -0.841749 2.115675 -1.196690 2 6 0 -0.679650 1.886060 -0.144076 3 1 0 0.234024 2.378298 0.184991 4 1 0 -1.514106 2.284422 0.432120 5 6 0 -0.558885 0.383650 0.064098 6 6 0 0.563647 -0.221405 -0.807856 7 1 0 0.314861 0.014864 -1.847346 8 1 0 0.511592 -1.306222 -0.704671 9 6 0 1.931221 0.255302 -0.469684 10 1 0 2.229298 1.249843 -0.774480 11 6 0 2.926172 -0.629163 0.187489 12 1 0 3.322746 -1.379311 -0.509906 13 1 0 2.476025 -1.191364 1.011500 14 1 0 3.776144 -0.071856 0.579360 15 6 0 -0.369847 0.045831 1.537268 16 1 0 0.555733 0.489283 1.903373 17 1 0 -0.307656 -1.031573 1.686221 18 1 0 -1.198070 0.439805 2.127368 19 8 0 -1.832832 -0.086951 -0.406082 20 8 0 -1.908985 -1.501994 -0.288709 21 1 0 -2.500257 -1.601942 0.463056 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8822534 1.3133959 1.1612028 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 413.0500669150 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 = 413.0364448490 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002984 -0.000781 0.002249 Ang= -0.44 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -386.795380090 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.000014985 -0.000021499 -0.000046673 2 6 -0.000076116 -0.000082881 0.000073674 3 1 0.000114500 -0.000026316 -0.000013719 4 1 -0.000030648 0.000026969 0.000016746 5 6 0.000458824 -0.000047431 0.000585374 6 6 0.000203244 0.000013728 -0.000218407 7 1 -0.000048574 0.000223933 0.000104522 8 1 -0.000008004 -0.000077281 -0.000055080 9 6 -0.000112501 -0.000074151 -0.000129816 10 1 0.000044303 -0.000051809 -0.000082131 11 6 -0.000117205 0.000059159 0.000136375 12 1 -0.000071449 -0.000052061 -0.000018625 13 1 0.000043169 -0.000008526 0.000096935 14 1 0.000032872 0.000059028 -0.000023141 15 6 -0.000021592 -0.000005678 -0.000200377 16 1 0.000026237 0.000086928 0.000014163 17 1 -0.000035467 0.000013064 -0.000042867 18 1 -0.000056463 0.000027695 -0.000002950 19 8 -0.000505450 0.001297379 -0.000264707 20 8 0.000335872 -0.001580518 -0.000061787 21 1 -0.000160565 0.000220266 0.000132490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580518 RMS 0.000299005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001350066 RMS 0.000167613 Search for a local minimum. Step number 5 out of a maximum of 108 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= -3.71D-05 DEPred=-2.44D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 7.40D-02 DXNew= 8.4853D-01 2.2199D-01 Trust test= 1.52D+00 RLast= 7.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00147 0.00252 0.00344 0.00381 0.00686 Eigenvalues --- 0.00832 0.00844 0.01077 0.03964 0.04412 Eigenvalues --- 0.05516 0.05567 0.05593 0.05675 0.05708 Eigenvalues --- 0.05790 0.06989 0.07047 0.07230 0.09637 Eigenvalues --- 0.13050 0.15915 0.15925 0.15976 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16101 0.16229 0.16725 0.16741 0.21918 Eigenvalues --- 0.22270 0.27699 0.28625 0.29405 0.30484 Eigenvalues --- 0.32813 0.33048 0.33372 0.33554 0.33784 Eigenvalues --- 0.34067 0.34104 0.34154 0.34185 0.34203 Eigenvalues --- 0.34296 0.34385 0.34920 0.36134 0.41138 Eigenvalues --- 0.43425 0.60029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.88385076D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.16124 -0.99821 -0.16303 Iteration 1 RMS(Cart)= 0.04238469 RMS(Int)= 0.00092798 Iteration 2 RMS(Cart)= 0.00125865 RMS(Int)= 0.00002672 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00002671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05884 0.00004 0.00098 0.00000 0.00098 2.05982 R2 2.05745 0.00008 0.00120 -0.00003 0.00118 2.05863 R3 2.05886 0.00004 0.00109 -0.00004 0.00105 2.05991 R4 2.87534 -0.00011 0.00000 -0.00044 -0.00044 2.87490 R5 2.91929 0.00004 0.00113 0.00125 0.00237 2.92166 R6 2.87840 -0.00026 0.00172 -0.00105 0.00067 2.87907 R7 2.71587 0.00038 0.00056 0.00092 0.00148 2.71735 R8 2.06859 -0.00005 0.00038 -0.00070 -0.00031 2.06828 R9 2.06161 0.00007 0.00133 0.00014 0.00147 2.06308 R10 2.81047 -0.00019 0.00101 -0.00100 0.00001 2.81048 R11 2.04480 -0.00001 0.00089 -0.00045 0.00044 2.04524 R12 2.80552 -0.00002 0.00171 -0.00022 0.00149 2.80701 R13 2.07556 0.00002 0.00104 -0.00028 0.00076 2.07633 R14 2.06810 0.00006 0.00131 0.00011 0.00142 2.06952 R15 2.05851 0.00005 0.00100 -0.00008 0.00092 2.05943 R16 2.05918 0.00006 0.00089 -0.00003 0.00086 2.06004 R17 2.05872 -0.00002 0.00155 -0.00038 0.00117 2.05990 R18 2.06092 0.00005 0.00119 0.00002 0.00121 2.06213 R19 2.68708 0.00135 -0.00290 0.00336 0.00047 2.68755 R20 1.81723 0.00018 0.00285 -0.00011 0.00274 1.81997 A1 1.89820 0.00004 0.00000 -0.00025 -0.00025 1.89795 A2 1.89647 0.00000 -0.00027 -0.00004 -0.00031 1.89616 A3 1.93060 -0.00004 -0.00013 -0.00069 -0.00082 1.92978 A4 1.89398 0.00004 0.00098 0.00065 0.00163 1.89561 A5 1.91608 -0.00009 -0.00066 -0.00059 -0.00125 1.91482 A6 1.92780 0.00005 0.00011 0.00094 0.00105 1.92885 A7 1.94678 -0.00005 -0.00117 -0.00023 -0.00140 1.94538 A8 1.94032 -0.00007 0.00003 -0.00076 -0.00073 1.93958 A9 1.78054 0.00007 0.00094 0.00063 0.00156 1.78211 A10 1.94857 0.00014 0.00040 0.00175 0.00215 1.95073 A11 1.90837 -0.00010 -0.00018 -0.00143 -0.00161 1.90676 A12 1.93243 -0.00001 0.00002 -0.00013 -0.00011 1.93232 A13 1.86117 -0.00005 -0.00147 -0.00044 -0.00191 1.85926 A14 1.87696 -0.00007 -0.00124 -0.00088 -0.00212 1.87484 A15 1.99796 0.00007 0.00042 0.00078 0.00120 1.99916 A16 1.86878 0.00006 0.00078 0.00128 0.00206 1.87085 A17 1.93449 -0.00002 -0.00074 -0.00021 -0.00095 1.93354 A18 1.91888 0.00001 0.00218 -0.00049 0.00169 1.92057 A19 2.07586 -0.00001 0.00041 0.00028 0.00053 2.07639 A20 2.12462 0.00002 -0.00024 -0.00009 -0.00048 2.12414 A21 2.08018 -0.00001 0.00109 0.00050 0.00144 2.08162 A22 1.94744 -0.00005 -0.00007 -0.00080 -0.00087 1.94657 A23 1.94301 0.00011 0.00128 0.00096 0.00224 1.94525 A24 1.95775 -0.00007 -0.00007 -0.00027 -0.00034 1.95741 A25 1.85016 -0.00002 -0.00065 -0.00031 -0.00095 1.84920 A26 1.87141 0.00006 0.00004 0.00072 0.00075 1.87216 A27 1.88904 -0.00002 -0.00062 -0.00029 -0.00092 1.88813 A28 1.91783 -0.00001 0.00143 0.00002 0.00144 1.91927 A29 1.93763 -0.00004 0.00081 0.00020 0.00100 1.93863 A30 1.92724 -0.00005 -0.00077 -0.00065 -0.00143 1.92582 A31 1.88393 0.00006 -0.00137 0.00089 -0.00048 1.88345 A32 1.89258 0.00001 -0.00037 -0.00049 -0.00086 1.89172 A33 1.90354 0.00003 0.00024 0.00006 0.00030 1.90384 A34 1.92445 -0.00037 -0.00049 0.00003 -0.00046 1.92399 A35 1.77306 -0.00043 0.00105 -0.00083 0.00021 1.77328 D1 0.98135 -0.00007 0.00786 0.00612 0.01398 0.99533 D2 -3.11457 0.00003 0.00752 0.00768 0.01520 -3.09937 D3 -1.05407 0.00003 0.00806 0.00754 0.01560 -1.03847 D4 -1.11356 -0.00003 0.00836 0.00725 0.01561 -1.09794 D5 1.07370 0.00007 0.00802 0.00881 0.01684 1.09054 D6 3.13420 0.00007 0.00857 0.00867 0.01724 -3.13174 D7 3.08171 -0.00005 0.00750 0.00624 0.01374 3.09544 D8 -1.01422 0.00004 0.00716 0.00779 0.01496 -0.99926 D9 1.04628 0.00004 0.00771 0.00765 0.01536 1.06164 D10 -1.02028 0.00002 -0.00072 0.01587 0.01514 -1.00514 D11 -3.01993 0.00000 -0.00032 0.01502 0.01469 -3.00524 D12 1.12565 0.00000 -0.00248 0.01578 0.01330 1.13894 D13 3.08023 0.00004 -0.00017 0.01570 0.01553 3.09576 D14 1.08058 0.00002 0.00023 0.01485 0.01508 1.09566 D15 -1.05702 0.00002 -0.00192 0.01561 0.01369 -1.04334 D16 0.93578 0.00002 -0.00033 0.01568 0.01536 0.95113 D17 -1.06387 0.00001 0.00007 0.01483 0.01490 -1.04897 D18 3.08171 0.00000 -0.00208 0.01559 0.01351 3.09522 D19 -1.08262 0.00004 0.00822 0.00756 0.01578 -1.06684 D20 3.11782 0.00000 0.00849 0.00633 0.01481 3.13264 D21 1.00433 0.00002 0.00818 0.00655 0.01473 1.01906 D22 1.10364 0.00004 0.00700 0.00801 0.01501 1.11865 D23 -0.97910 0.00000 0.00727 0.00678 0.01405 -0.96505 D24 -3.09260 0.00002 0.00696 0.00700 0.01396 -3.07863 D25 -3.04887 0.00000 0.00705 0.00731 0.01436 -3.03451 D26 1.15157 -0.00004 0.00733 0.00607 0.01340 1.16497 D27 -0.96192 -0.00002 0.00701 0.00630 0.01331 -0.94861 D28 3.14077 -0.00002 0.00565 -0.00285 0.00279 -3.13962 D29 1.07774 0.00004 0.00658 -0.00230 0.00428 1.08203 D30 -1.07629 -0.00006 0.00619 -0.00344 0.00275 -1.07354 D31 -1.31531 -0.00013 -0.02222 -0.03518 -0.05740 -1.37271 D32 1.90316 -0.00015 -0.03937 -0.04573 -0.08510 1.81806 D33 0.79050 -0.00016 -0.02440 -0.03536 -0.05977 0.73073 D34 -2.27422 -0.00018 -0.04156 -0.04591 -0.08747 -2.36169 D35 2.85319 -0.00009 -0.02253 -0.03422 -0.05675 2.79645 D36 -0.21152 -0.00011 -0.03968 -0.04477 -0.08445 -0.29597 D37 1.28269 -0.00004 -0.00121 -0.00923 -0.01043 1.27226 D38 -0.78051 -0.00005 -0.00119 -0.00895 -0.01013 -0.79064 D39 -2.90028 -0.00005 -0.00126 -0.00906 -0.01031 -2.91059 D40 -1.78184 -0.00006 -0.01837 -0.01979 -0.03817 -1.82001 D41 2.43815 -0.00007 -0.01835 -0.01951 -0.03787 2.40028 D42 0.31837 -0.00007 -0.01842 -0.01963 -0.03805 0.28032 D43 1.85053 0.00006 0.00717 0.00074 0.00791 1.85843 Item Value Threshold Converged? Maximum Force 0.001350 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.165808 0.001800 NO RMS Displacement 0.042411 0.001200 NO Predicted change in Energy=-3.965382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.871397 2.080336 -1.271824 2 6 0 -0.693476 1.878373 -0.215566 3 1 0 0.222649 2.383661 0.087984 4 1 0 -1.523328 2.286133 0.361755 5 6 0 -0.559122 0.382583 0.027361 6 6 0 0.570528 -0.230817 -0.831699 7 1 0 0.325911 -0.005697 -1.874473 8 1 0 0.518068 -1.315002 -0.714768 9 6 0 1.935709 0.252794 -0.493644 10 1 0 2.252951 1.222220 -0.855494 11 6 0 2.892967 -0.584932 0.273365 12 1 0 3.288138 -1.408011 -0.337881 13 1 0 2.410823 -1.055732 1.136628 14 1 0 3.746327 -0.009882 0.632199 15 6 0 -0.369280 0.081635 1.508764 16 1 0 0.543338 0.555330 1.870865 17 1 0 -0.282146 -0.990893 1.682838 18 1 0 -1.210579 0.469458 2.085473 19 8 0 -1.827758 -0.113012 -0.433810 20 8 0 -1.889690 -1.525440 -0.279434 21 1 0 -2.488649 -1.612309 0.469723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090012 0.000000 3 H 1.771446 1.089378 0.000000 4 H 1.770861 1.090057 1.770000 0.000000 5 C 2.160500 1.521332 2.149221 2.159864 0.000000 6 C 2.759400 2.534957 2.793265 3.484768 1.546077 7 H 2.479570 2.709399 3.093692 3.697687 2.133312 8 H 3.710693 3.451765 3.796286 4.277192 2.143103 9 C 3.438796 3.103618 2.795256 4.102574 2.551955 10 H 3.266687 3.085689 2.522146 4.107785 3.064666 11 C 4.864329 4.378298 3.997187 5.268253 3.593539 12 H 5.508407 5.164158 4.894421 6.106259 4.259230 13 H 5.138923 4.480410 4.209178 5.219774 3.481351 14 H 5.414581 4.898577 4.294359 5.754484 4.365404 15 C 3.461011 2.511311 2.769173 2.739940 1.523537 16 H 3.768768 2.762851 2.573771 3.089369 2.154940 17 H 4.302289 3.464940 3.766429 3.744956 2.168815 18 H 3.739173 2.747220 3.115811 2.523752 2.160502 19 O 2.535285 2.302138 3.272585 2.545879 1.437960 20 O 3.876001 3.608456 4.458480 3.882452 2.346292 21 H 4.391369 3.984611 4.844031 4.017630 2.810401 6 7 8 9 10 6 C 0.000000 7 H 1.094484 0.000000 8 H 1.091733 1.759579 0.000000 9 C 1.487240 2.136576 2.125226 0.000000 10 H 2.223158 2.501916 3.076868 1.082296 0.000000 11 C 2.596206 3.396836 2.673864 1.485405 2.224801 12 H 3.002506 3.619722 2.797138 2.147463 2.873613 13 H 2.818063 3.810008 2.660341 2.143772 3.030270 14 H 3.503927 4.240597 3.733539 2.148221 2.441613 15 C 2.541383 3.455027 2.771655 3.058088 3.710356 16 H 2.814714 3.793360 3.191281 2.760639 3.286419 17 H 2.761822 3.740963 2.548314 3.347045 4.215177 18 H 3.488928 4.274079 3.743510 4.074054 4.605646 19 O 2.433920 2.593322 2.650776 3.781677 4.314261 20 O 2.834381 3.124525 2.455829 4.223942 5.004294 21 H 3.600109 3.999776 3.245267 4.897105 5.680980 11 12 13 14 15 11 C 0.000000 12 H 1.098745 0.000000 13 H 1.095143 1.751559 0.000000 14 H 1.089802 1.762316 1.769695 0.000000 15 C 3.551447 4.359569 3.026724 4.208914 0.000000 16 H 3.061529 4.033260 2.573349 3.480358 1.090126 17 H 3.497536 4.123617 2.748569 4.277244 1.090050 18 H 4.608098 5.443894 4.042409 5.187744 1.091231 19 O 4.796670 5.278126 4.617420 5.676040 2.436932 20 O 4.905501 5.179489 4.551953 5.907002 2.844642 21 H 5.482322 5.836543 4.975879 6.439650 2.905302 16 17 18 19 20 16 H 0.000000 17 H 1.762833 0.000000 18 H 1.769083 1.776718 0.000000 19 O 3.373470 2.764016 2.658377 0.000000 20 O 3.856555 2.592383 3.167585 1.422189 0.000000 21 H 3.981809 2.593543 2.928799 1.871107 0.963086 21 21 H 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 -0.865050 2.142891 -1.147904 2 6 0 -0.669810 1.891495 -0.105403 3 1 0 0.258604 2.371125 0.202404 4 1 0 -1.483005 2.283291 0.505688 5 6 0 -0.550914 0.384741 0.067822 6 6 0 0.553889 -0.203580 -0.839725 7 1 0 0.292538 0.071178 -1.866419 8 1 0 0.489142 -1.291178 -0.770312 9 6 0 1.931604 0.247221 -0.507217 10 1 0 2.254870 1.227863 -0.831568 11 6 0 2.891956 -0.636027 0.202731 12 1 0 3.264379 -1.435720 -0.452275 13 1 0 2.420042 -1.139031 1.053390 14 1 0 3.759608 -0.088406 0.570100 15 6 0 -0.337002 0.015230 1.530309 16 1 0 0.588595 0.460717 1.895255 17 1 0 -0.260951 -1.065039 1.654585 18 1 0 -1.161920 0.387282 2.140124 19 8 0 -1.834609 -0.073713 -0.390082 20 8 0 -1.912511 -1.490761 -0.297737 21 1 0 -2.498236 -1.603664 0.458381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8743727 1.3229082 1.1716944 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 413.3782368849 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 = 413.3645095902 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.32D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.006431 -0.002590 0.002325 Ang= -0.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -386.795414829 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 0.000077018 -0.000052035 0.000271946 2 6 -0.000241113 0.000156202 -0.000090419 3 1 -0.000241872 -0.000155863 -0.000079070 4 1 0.000290501 -0.000064911 -0.000143931 5 6 0.000455868 -0.000435110 0.000656995 6 6 -0.000046248 0.000011234 -0.000447435 7 1 0.000128116 -0.000030171 0.000320167 8 1 0.000125468 0.000295647 -0.000030254 9 6 -0.000104789 -0.000083029 0.000179236 10 1 0.000003430 -0.000313254 0.000034084 11 6 0.000141205 -0.000003404 0.000013891 12 1 -0.000236949 0.000238809 0.000145637 13 1 0.000253605 0.000137657 -0.000287334 14 1 -0.000262879 -0.000150929 -0.000145984 15 6 -0.000125736 -0.000154118 0.000040361 16 1 -0.000366456 0.000051563 -0.000143616 17 1 -0.000212703 0.000412744 -0.000114023 18 1 0.000257116 -0.000151526 -0.000197737 19 8 -0.000120217 0.001456155 -0.000048341 20 8 -0.000560362 -0.001593314 0.001018711 21 1 0.000786995 0.000427651 -0.000952884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593314 RMS 0.000408307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001269191 RMS 0.000256257 Search for a local minimum. Step number 6 out of a maximum of 108 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= -3.47D-05 DEPred=-3.97D-05 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 8.4853D-01 6.2120D-01 Trust test= 8.76D-01 RLast= 2.07D-01 DXMaxT set to 6.21D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00248 0.00344 0.00406 0.00666 Eigenvalues --- 0.00831 0.00897 0.01083 0.03999 0.04418 Eigenvalues --- 0.05511 0.05578 0.05605 0.05677 0.05718 Eigenvalues --- 0.05905 0.06986 0.07049 0.07222 0.09657 Eigenvalues --- 0.13059 0.15888 0.15906 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16060 Eigenvalues --- 0.16097 0.16308 0.16367 0.16902 0.21898 Eigenvalues --- 0.22508 0.26880 0.28010 0.29433 0.30421 Eigenvalues --- 0.32838 0.33066 0.33388 0.33586 0.33774 Eigenvalues --- 0.34066 0.34100 0.34152 0.34188 0.34204 Eigenvalues --- 0.34295 0.34383 0.34919 0.35584 0.41273 Eigenvalues --- 0.43184 0.64670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.01379863D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81901 -0.00933 0.11253 0.07778 Iteration 1 RMS(Cart)= 0.01080808 RMS(Int)= 0.00003576 Iteration 2 RMS(Cart)= 0.00005282 RMS(Int)= 0.00000608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05982 -0.00029 -0.00038 -0.00011 -0.00049 2.05933 R2 2.05863 -0.00030 -0.00042 -0.00003 -0.00045 2.05817 R3 2.05991 -0.00032 -0.00041 -0.00015 -0.00055 2.05935 R4 2.87490 -0.00010 -0.00004 -0.00013 -0.00017 2.87473 R5 2.92166 0.00008 -0.00084 0.00075 -0.00010 2.92156 R6 2.87907 -0.00049 -0.00061 -0.00050 -0.00111 2.87796 R7 2.71735 -0.00020 -0.00021 0.00017 -0.00005 2.71731 R8 2.06828 -0.00034 -0.00002 -0.00046 -0.00048 2.06780 R9 2.06308 -0.00030 -0.00055 -0.00002 -0.00057 2.06251 R10 2.81048 -0.00026 -0.00030 -0.00008 -0.00039 2.81009 R11 2.04524 -0.00029 -0.00025 -0.00014 -0.00039 2.04485 R12 2.80701 -0.00033 -0.00067 0.00008 -0.00059 2.80642 R13 2.07633 -0.00035 -0.00034 -0.00022 -0.00056 2.07577 R14 2.06952 -0.00040 -0.00052 -0.00023 -0.00075 2.06877 R15 2.05943 -0.00033 -0.00036 -0.00019 -0.00055 2.05888 R16 2.06004 -0.00033 -0.00032 -0.00023 -0.00056 2.05948 R17 2.05990 -0.00044 -0.00053 -0.00023 -0.00076 2.05913 R18 2.06213 -0.00036 -0.00045 -0.00017 -0.00063 2.06150 R19 2.68755 0.00115 0.00090 0.00201 0.00292 2.69046 R20 1.81997 -0.00127 -0.00102 -0.00038 -0.00141 1.81856 A1 1.89795 0.00000 0.00007 -0.00016 -0.00010 1.89785 A2 1.89616 0.00000 0.00016 0.00014 0.00031 1.89646 A3 1.92978 0.00000 0.00012 0.00000 0.00012 1.92990 A4 1.89561 -0.00003 -0.00044 0.00016 -0.00028 1.89534 A5 1.91482 -0.00005 0.00031 -0.00070 -0.00039 1.91444 A6 1.92885 0.00009 -0.00023 0.00055 0.00033 1.92918 A7 1.94538 -0.00019 0.00032 -0.00090 -0.00059 1.94480 A8 1.93958 -0.00007 0.00006 0.00008 0.00013 1.93972 A9 1.78211 0.00007 -0.00045 -0.00070 -0.00115 1.78096 A10 1.95073 0.00040 -0.00046 0.00292 0.00247 1.95319 A11 1.90676 -0.00008 0.00042 -0.00078 -0.00036 1.90640 A12 1.93232 -0.00016 0.00013 -0.00101 -0.00088 1.93143 A13 1.85926 -0.00014 0.00058 -0.00133 -0.00074 1.85852 A14 1.87484 -0.00001 0.00062 0.00019 0.00082 1.87566 A15 1.99916 0.00043 -0.00042 0.00169 0.00127 2.00043 A16 1.87085 0.00007 -0.00044 0.00031 -0.00012 1.87073 A17 1.93354 -0.00017 0.00030 -0.00142 -0.00112 1.93242 A18 1.92057 -0.00019 -0.00062 0.00048 -0.00015 1.92043 A19 2.07639 -0.00005 -0.00019 -0.00021 -0.00037 2.07603 A20 2.12414 0.00022 0.00015 0.00054 0.00072 2.12486 A21 2.08162 -0.00017 -0.00052 -0.00055 -0.00103 2.08059 A22 1.94657 -0.00016 0.00016 -0.00077 -0.00061 1.94596 A23 1.94525 0.00016 -0.00062 0.00135 0.00073 1.94598 A24 1.95741 -0.00004 -0.00001 -0.00024 -0.00025 1.95717 A25 1.84920 -0.00002 0.00033 -0.00046 -0.00012 1.84908 A26 1.87216 0.00009 -0.00013 0.00027 0.00014 1.87231 A27 1.88813 -0.00002 0.00030 -0.00019 0.00011 1.88824 A28 1.91927 -0.00009 -0.00056 0.00040 -0.00017 1.91910 A29 1.93863 -0.00005 -0.00039 0.00021 -0.00018 1.93845 A30 1.92582 -0.00002 0.00038 -0.00079 -0.00041 1.92540 A31 1.88345 0.00018 0.00037 0.00105 0.00142 1.88487 A32 1.89172 0.00000 0.00027 -0.00046 -0.00020 1.89152 A33 1.90384 -0.00002 -0.00005 -0.00038 -0.00043 1.90341 A34 1.92399 -0.00047 0.00024 -0.00179 -0.00156 1.92243 A35 1.77328 -0.00057 -0.00048 -0.00265 -0.00314 1.77014 D1 0.99533 -0.00018 -0.00381 0.00248 -0.00133 0.99400 D2 -3.09937 0.00015 -0.00412 0.00569 0.00157 -3.09780 D3 -1.03847 -0.00004 -0.00419 0.00416 -0.00003 -1.03850 D4 -1.09794 -0.00014 -0.00416 0.00313 -0.00104 -1.09898 D5 1.09054 0.00018 -0.00448 0.00634 0.00186 1.09240 D6 -3.13174 -0.00001 -0.00455 0.00480 0.00026 -3.13149 D7 3.09544 -0.00012 -0.00368 0.00302 -0.00066 3.09479 D8 -0.99926 0.00020 -0.00399 0.00623 0.00224 -0.99702 D9 1.06164 0.00001 -0.00406 0.00470 0.00064 1.06228 D10 -1.00514 0.00005 -0.00310 -0.00252 -0.00562 -1.01076 D11 -3.00524 0.00004 -0.00317 -0.00234 -0.00551 -3.01075 D12 1.13894 0.00000 -0.00256 -0.00421 -0.00677 1.13217 D13 3.09576 -0.00002 -0.00307 -0.00415 -0.00723 3.08854 D14 1.09566 -0.00002 -0.00315 -0.00397 -0.00711 1.08855 D15 -1.04334 -0.00006 -0.00253 -0.00585 -0.00838 -1.05172 D16 0.95113 -0.00002 -0.00323 -0.00429 -0.00752 0.94362 D17 -1.04897 -0.00003 -0.00330 -0.00410 -0.00740 -1.05637 D18 3.09522 -0.00006 -0.00269 -0.00598 -0.00867 3.08655 D19 -1.06684 0.00006 -0.00436 0.00543 0.00107 -1.06577 D20 3.13264 -0.00007 -0.00421 0.00373 -0.00048 3.13216 D21 1.01906 0.00000 -0.00414 0.00461 0.00046 1.01952 D22 1.11865 0.00006 -0.00424 0.00650 0.00227 1.12092 D23 -0.96505 -0.00008 -0.00409 0.00481 0.00072 -0.96433 D24 -3.07863 -0.00001 -0.00402 0.00568 0.00166 -3.07698 D25 -3.03451 0.00012 -0.00392 0.00682 0.00290 -3.03161 D26 1.16497 -0.00002 -0.00377 0.00513 0.00135 1.16632 D27 -0.94861 0.00005 -0.00371 0.00600 0.00229 -0.94632 D28 -3.13962 0.00000 -0.00126 0.00416 0.00290 -3.13672 D29 1.08203 0.00021 -0.00157 0.00588 0.00431 1.08634 D30 -1.07354 -0.00012 -0.00137 0.00341 0.00204 -1.07150 D31 -1.37271 0.00002 0.01492 -0.01078 0.00415 -1.36857 D32 1.81806 0.00015 0.02373 -0.00550 0.01824 1.83629 D33 0.73073 0.00001 0.01561 -0.01238 0.00323 0.73396 D34 -2.36169 0.00014 0.02442 -0.00710 0.01732 -2.34437 D35 2.79645 -0.00013 0.01487 -0.01257 0.00230 2.79874 D36 -0.29597 0.00000 0.02368 -0.00729 0.01639 -0.27958 D37 1.27226 -0.00010 0.00198 -0.00957 -0.00759 1.26467 D38 -0.79064 -0.00007 0.00187 -0.00938 -0.00751 -0.79815 D39 -2.91059 -0.00013 0.00193 -0.00993 -0.00801 -2.91860 D40 -1.82001 0.00003 0.01080 -0.00428 0.00652 -1.81350 D41 2.40028 0.00006 0.01068 -0.00409 0.00659 2.40687 D42 0.28032 0.00000 0.01074 -0.00464 0.00610 0.28642 D43 1.85843 -0.00005 0.00317 -0.00056 0.00262 1.86105 Item Value Threshold Converged? Maximum Force 0.001269 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.040422 0.001800 NO RMS Displacement 0.010804 0.001200 NO Predicted change in Energy=-1.112561D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.863225 2.077953 -1.272779 2 6 0 -0.691420 1.877136 -0.215560 3 1 0 0.223639 2.381314 0.092159 4 1 0 -1.523295 2.286915 0.356847 5 6 0 -0.560069 0.381616 0.030095 6 6 0 0.572540 -0.233680 -0.823602 7 1 0 0.328787 -0.014183 -1.867512 8 1 0 0.522912 -1.317159 -0.701818 9 6 0 1.936381 0.254708 -0.487907 10 1 0 2.250021 1.224079 -0.852417 11 6 0 2.903479 -0.584163 0.264769 12 1 0 3.294381 -1.402346 -0.355201 13 1 0 2.432214 -1.061254 1.130080 14 1 0 3.758614 -0.008578 0.617590 15 6 0 -0.381039 0.082213 1.512552 16 1 0 0.528618 0.556355 1.880580 17 1 0 -0.296596 -0.989866 1.688177 18 1 0 -1.226217 0.471001 2.082273 19 8 0 -1.827128 -0.111660 -0.437775 20 8 0 -1.892499 -1.524877 -0.277900 21 1 0 -2.498114 -1.604726 0.465711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089751 0.000000 3 H 1.770977 1.089138 0.000000 4 H 1.770604 1.089763 1.769392 0.000000 5 C 2.160311 1.521242 2.148684 2.159800 0.000000 6 C 2.758048 2.534335 2.792587 3.484162 1.546024 7 H 2.480248 2.710508 3.096735 3.697706 2.132518 8 H 3.711355 3.451749 3.794557 4.277509 2.143451 9 C 3.431915 3.100288 2.791489 4.100345 2.552782 10 H 3.255474 3.079634 2.517467 4.102420 3.063524 11 C 4.861993 4.383151 4.000673 5.277110 3.603327 12 H 5.499102 5.163440 4.893431 6.109637 4.264711 13 H 5.146676 4.494660 4.219758 5.239673 3.499371 14 H 5.411885 4.904372 4.299268 5.765053 4.375892 15 C 3.460282 2.510867 2.769298 2.738816 1.522949 16 H 3.767779 2.761659 2.573312 3.086575 2.154082 17 H 4.301145 3.464073 3.766002 3.743598 2.167861 18 H 3.737704 2.746499 3.116397 2.522478 2.159439 19 O 2.533919 2.300982 3.271299 2.544976 1.437936 20 O 3.876799 3.608346 4.457949 3.881878 2.346262 21 H 4.388318 3.981411 4.841074 4.013352 2.809152 6 7 8 9 10 6 C 0.000000 7 H 1.094231 0.000000 8 H 1.091431 1.759054 0.000000 9 C 1.487035 2.135408 2.124716 0.000000 10 H 2.222573 2.500970 3.076276 1.082089 0.000000 11 C 2.596279 3.391244 2.671829 1.485094 2.223702 12 H 2.998933 3.606775 2.794359 2.146533 2.869846 13 H 2.821371 3.808716 2.658340 2.143709 3.030880 14 H 3.504108 4.235502 3.731352 2.147551 2.440536 15 C 2.542974 3.455137 2.771066 3.066272 3.717447 16 H 2.817567 3.796529 3.190434 2.771735 3.298235 17 H 2.763377 3.739784 2.547703 3.357155 4.223911 18 H 3.489443 4.272498 3.742744 4.081008 4.611264 19 O 2.433548 2.588749 2.654361 3.781631 4.310368 20 O 2.835736 3.121406 2.461110 4.227451 5.004727 21 H 3.601530 3.995638 3.251526 4.902206 5.681935 11 12 13 14 15 11 C 0.000000 12 H 1.098449 0.000000 13 H 1.094746 1.750924 0.000000 14 H 1.089512 1.761937 1.769212 0.000000 15 C 3.576182 4.381909 3.060751 4.236263 0.000000 16 H 3.090565 4.060132 2.608369 3.513854 1.089831 17 H 3.525785 4.152186 2.786211 4.307413 1.089647 18 H 4.633689 5.466856 4.079043 5.217646 1.090900 19 O 4.805774 5.282285 4.637012 5.685502 2.435679 20 O 4.917401 5.188903 4.571705 5.919133 2.841297 21 H 5.500830 5.853876 5.004486 6.458901 2.902352 16 17 18 19 20 16 H 0.000000 17 H 1.763178 0.000000 18 H 1.768449 1.775849 0.000000 19 O 3.372024 2.762869 2.655414 0.000000 20 O 3.853877 2.588166 3.161942 1.423732 0.000000 21 H 3.979100 2.592134 2.922266 1.869693 0.962343 21 21 H 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 -0.854347 2.137254 -1.157522 2 6 0 -0.667497 1.889897 -0.112794 3 1 0 0.259228 2.369096 0.199886 4 1 0 -1.484115 2.285617 0.490634 5 6 0 -0.551946 0.383815 0.067610 6 6 0 0.557879 -0.209147 -0.830651 7 1 0 0.299569 0.057216 -1.860053 8 1 0 0.495894 -1.296087 -0.753572 9 6 0 1.933542 0.247449 -0.498469 10 1 0 2.253885 1.227302 -0.827387 11 6 0 2.901900 -0.634513 0.201481 12 1 0 3.271415 -1.430685 -0.458942 13 1 0 2.438929 -1.141693 1.054063 14 1 0 3.770422 -0.085123 0.563250 15 6 0 -0.352042 0.019949 1.532879 16 1 0 0.569896 0.466667 1.904639 17 1 0 -0.278931 -1.059559 1.661898 18 1 0 -1.182284 0.394978 2.132974 19 8 0 -1.833134 -0.073311 -0.398493 20 8 0 -1.914606 -1.491077 -0.296918 21 1 0 -2.508656 -1.594577 0.453079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8779717 1.3188597 1.1685304 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 413.2373108681 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 = 413.2236209162 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001338 0.001223 0.000021 Ang= 0.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -386.795428082 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 0.000034516 -0.000020112 0.000109569 2 6 -0.000048737 0.000173837 -0.000011902 3 1 -0.000109100 -0.000045332 -0.000045289 4 1 0.000125729 -0.000028418 -0.000065251 5 6 0.000068506 -0.000153685 0.000253090 6 6 -0.000070545 0.000023039 -0.000172550 7 1 0.000011521 -0.000002827 0.000119729 8 1 0.000059221 0.000101802 0.000000304 9 6 -0.000060427 -0.000079798 0.000195583 10 1 -0.000004837 -0.000127885 0.000023208 11 6 0.000076514 0.000058965 -0.000018606 12 1 -0.000120245 0.000064438 0.000053246 13 1 0.000033724 0.000080466 -0.000068867 14 1 -0.000119643 -0.000068151 -0.000067247 15 6 0.000114063 -0.000146299 -0.000062313 16 1 -0.000088434 0.000026353 -0.000071283 17 1 -0.000073718 0.000203289 -0.000045082 18 1 0.000102690 -0.000038775 -0.000084717 19 8 0.000033455 0.000527012 -0.000049428 20 8 -0.000316869 -0.000638522 0.000433579 21 1 0.000352616 0.000090602 -0.000425773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638522 RMS 0.000168208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558786 RMS 0.000106763 Search for a local minimum. Step number 7 out of a maximum of 108 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= -1.33D-05 DEPred=-1.11D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-02 DXNew= 1.0447D+00 1.2825D-01 Trust test= 1.19D+00 RLast= 4.27D-02 DXMaxT set to 6.21D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00167 0.00265 0.00346 0.00416 0.00664 Eigenvalues --- 0.00771 0.00836 0.01139 0.04150 0.04460 Eigenvalues --- 0.05484 0.05582 0.05592 0.05658 0.05694 Eigenvalues --- 0.06114 0.07017 0.07117 0.07229 0.09708 Eigenvalues --- 0.13068 0.15750 0.15941 0.15987 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16040 Eigenvalues --- 0.16091 0.16372 0.16577 0.17294 0.21925 Eigenvalues --- 0.23033 0.28021 0.28619 0.29564 0.30320 Eigenvalues --- 0.32822 0.33069 0.33413 0.33717 0.33763 Eigenvalues --- 0.33866 0.34070 0.34103 0.34167 0.34202 Eigenvalues --- 0.34250 0.34324 0.34381 0.34981 0.38074 Eigenvalues --- 0.43874 0.55667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.21638954D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23849 0.13379 -0.99650 0.50951 0.11471 Iteration 1 RMS(Cart)= 0.00587267 RMS(Int)= 0.00002675 Iteration 2 RMS(Cart)= 0.00002838 RMS(Int)= 0.00000912 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05933 -0.00012 -0.00030 -0.00008 -0.00038 2.05895 R2 2.05817 -0.00013 -0.00032 -0.00001 -0.00033 2.05784 R3 2.05935 -0.00014 -0.00035 -0.00013 -0.00047 2.05888 R4 2.87473 0.00008 -0.00027 0.00063 0.00036 2.87509 R5 2.92156 -0.00020 0.00013 -0.00062 -0.00049 2.92108 R6 2.87796 -0.00026 -0.00105 0.00004 -0.00101 2.87695 R7 2.71731 -0.00004 0.00032 -0.00026 0.00006 2.71737 R8 2.06780 -0.00012 -0.00044 -0.00012 -0.00056 2.06724 R9 2.06251 -0.00010 -0.00034 0.00004 -0.00029 2.06221 R10 2.81009 -0.00018 -0.00070 0.00025 -0.00045 2.80964 R11 2.04485 -0.00012 -0.00042 0.00006 -0.00036 2.04449 R12 2.80642 -0.00021 -0.00057 0.00004 -0.00053 2.80589 R13 2.07577 -0.00012 -0.00043 0.00000 -0.00043 2.07534 R14 2.06877 -0.00010 -0.00038 0.00000 -0.00038 2.06839 R15 2.05888 -0.00015 -0.00034 -0.00019 -0.00054 2.05834 R16 2.05948 -0.00009 -0.00030 -0.00005 -0.00036 2.05913 R17 2.05913 -0.00021 -0.00061 -0.00008 -0.00069 2.05844 R18 2.06150 -0.00014 -0.00036 -0.00010 -0.00046 2.06104 R19 2.69046 0.00054 0.00270 -0.00039 0.00231 2.69277 R20 1.81856 -0.00056 -0.00088 -0.00033 -0.00121 1.81736 A1 1.89785 -0.00001 -0.00011 -0.00020 -0.00031 1.89754 A2 1.89646 0.00000 0.00013 0.00004 0.00018 1.89664 A3 1.92990 -0.00001 -0.00024 0.00022 -0.00001 1.92989 A4 1.89534 -0.00002 0.00002 -0.00013 -0.00011 1.89523 A5 1.91444 0.00001 -0.00022 -0.00007 -0.00029 1.91415 A6 1.92918 0.00003 0.00040 0.00013 0.00053 1.92971 A7 1.94480 0.00004 -0.00010 -0.00054 -0.00064 1.94416 A8 1.93972 -0.00001 -0.00029 0.00034 0.00005 1.93977 A9 1.78096 0.00001 -0.00020 0.00035 0.00015 1.78110 A10 1.95319 -0.00005 0.00117 -0.00040 0.00078 1.95397 A11 1.90640 -0.00004 -0.00054 -0.00014 -0.00068 1.90572 A12 1.93143 0.00006 -0.00020 0.00046 0.00026 1.93169 A13 1.85852 0.00003 -0.00010 0.00000 -0.00010 1.85841 A14 1.87566 0.00004 0.00009 -0.00026 -0.00017 1.87549 A15 2.00043 -0.00009 0.00045 -0.00015 0.00030 2.00073 A16 1.87073 0.00000 0.00035 0.00011 0.00046 1.87119 A17 1.93242 0.00006 -0.00022 0.00038 0.00016 1.93258 A18 1.92043 -0.00004 -0.00055 -0.00006 -0.00062 1.91981 A19 2.07603 0.00003 -0.00012 0.00006 -0.00001 2.07602 A20 2.12486 -0.00002 0.00013 -0.00008 0.00011 2.12497 A21 2.08059 -0.00001 -0.00034 -0.00019 -0.00048 2.08011 A22 1.94596 -0.00006 -0.00044 -0.00033 -0.00076 1.94520 A23 1.94598 -0.00003 0.00032 0.00016 0.00047 1.94645 A24 1.95717 0.00000 -0.00019 0.00019 -0.00001 1.95716 A25 1.84908 0.00002 -0.00001 -0.00027 -0.00028 1.84880 A26 1.87231 0.00005 0.00030 0.00032 0.00063 1.87293 A27 1.88824 0.00001 0.00004 -0.00009 -0.00005 1.88820 A28 1.91910 -0.00007 -0.00031 0.00015 -0.00016 1.91894 A29 1.93845 0.00000 -0.00015 0.00052 0.00038 1.93883 A30 1.92540 -0.00002 -0.00021 -0.00054 -0.00076 1.92465 A31 1.88487 0.00007 0.00093 0.00022 0.00115 1.88601 A32 1.89152 0.00002 -0.00014 -0.00022 -0.00036 1.89116 A33 1.90341 0.00000 -0.00009 -0.00013 -0.00023 1.90318 A34 1.92243 -0.00007 -0.00024 -0.00052 -0.00076 1.92167 A35 1.77014 -0.00008 -0.00138 -0.00001 -0.00138 1.76876 D1 0.99400 0.00000 0.00067 0.00162 0.00228 0.99628 D2 -3.09780 -0.00004 0.00192 0.00094 0.00286 -3.09494 D3 -1.03850 0.00003 0.00144 0.00183 0.00327 -1.03524 D4 -1.09898 0.00001 0.00109 0.00177 0.00286 -1.09612 D5 1.09240 -0.00003 0.00234 0.00110 0.00344 1.09583 D6 -3.13149 0.00004 0.00186 0.00198 0.00384 -3.12764 D7 3.09479 0.00001 0.00094 0.00190 0.00285 3.09763 D8 -0.99702 -0.00003 0.00219 0.00123 0.00342 -0.99360 D9 1.06228 0.00004 0.00172 0.00211 0.00383 1.06611 D10 -1.01076 0.00000 0.00443 0.00027 0.00470 -1.00606 D11 -3.01075 -0.00003 0.00403 0.00027 0.00430 -3.00645 D12 1.13217 0.00005 0.00437 0.00065 0.00502 1.13719 D13 3.08854 0.00002 0.00400 0.00054 0.00453 3.09307 D14 1.08855 -0.00001 0.00359 0.00054 0.00413 1.09268 D15 -1.05172 0.00007 0.00393 0.00092 0.00485 -1.04686 D16 0.94362 0.00001 0.00384 0.00032 0.00415 0.94777 D17 -1.05637 -0.00002 0.00343 0.00032 0.00375 -1.05262 D18 3.08655 0.00006 0.00377 0.00070 0.00448 3.09103 D19 -1.06577 0.00003 0.00163 0.00201 0.00364 -1.06212 D20 3.13216 -0.00001 0.00077 0.00131 0.00208 3.13424 D21 1.01952 0.00000 0.00113 0.00150 0.00262 1.02214 D22 1.12092 0.00004 0.00217 0.00126 0.00343 1.12435 D23 -0.96433 0.00000 0.00131 0.00056 0.00186 -0.96247 D24 -3.07698 0.00001 0.00166 0.00075 0.00241 -3.07456 D25 -3.03161 -0.00001 0.00216 0.00113 0.00329 -3.02832 D26 1.16632 -0.00005 0.00129 0.00043 0.00172 1.16804 D27 -0.94632 -0.00004 0.00165 0.00062 0.00227 -0.94405 D28 -3.13672 -0.00004 -0.00121 -0.00009 -0.00130 -3.13802 D29 1.08634 -0.00007 -0.00076 0.00041 -0.00036 1.08598 D30 -1.07150 -0.00002 -0.00174 0.00070 -0.00105 -1.07255 D31 -1.36857 -0.00007 -0.00796 -0.00337 -0.01134 -1.37990 D32 1.83629 -0.00004 -0.00517 0.00043 -0.00474 1.83155 D33 0.73396 -0.00004 -0.00794 -0.00320 -0.01114 0.72282 D34 -2.34437 -0.00001 -0.00515 0.00060 -0.00455 -2.34892 D35 2.79874 -0.00002 -0.00799 -0.00287 -0.01086 2.78789 D36 -0.27958 0.00000 -0.00519 0.00093 -0.00427 -0.28385 D37 1.26467 -0.00007 -0.00510 -0.00697 -0.01207 1.25260 D38 -0.79815 -0.00004 -0.00501 -0.00651 -0.01153 -0.80967 D39 -2.91860 -0.00004 -0.00515 -0.00665 -0.01180 -2.93040 D40 -1.81350 -0.00004 -0.00231 -0.00317 -0.00548 -1.81897 D41 2.40687 -0.00002 -0.00222 -0.00271 -0.00493 2.40194 D42 0.28642 -0.00001 -0.00237 -0.00285 -0.00521 0.28121 D43 1.86105 -0.00001 0.00278 0.00141 0.00419 1.86524 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.024976 0.001800 NO RMS Displacement 0.005876 0.001200 NO Predicted change in Energy=-4.390407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.869253 2.078253 -1.271163 2 6 0 -0.693487 1.877661 -0.214761 3 1 0 0.222315 2.382398 0.089187 4 1 0 -1.523097 2.287067 0.360715 5 6 0 -0.559618 0.382095 0.030434 6 6 0 0.572752 -0.230385 -0.825137 7 1 0 0.329564 -0.006481 -1.867932 8 1 0 0.522464 -1.314121 -0.707363 9 6 0 1.936774 0.255048 -0.486962 10 1 0 2.255340 1.220858 -0.856056 11 6 0 2.900594 -0.585541 0.267447 12 1 0 3.281165 -1.411357 -0.348415 13 1 0 2.430204 -1.052458 1.138508 14 1 0 3.761786 -0.014271 0.611563 15 6 0 -0.379055 0.082613 1.512143 16 1 0 0.528069 0.561084 1.880261 17 1 0 -0.290719 -0.988828 1.687486 18 1 0 -1.225828 0.467777 2.081488 19 8 0 -1.826021 -0.113292 -0.437084 20 8 0 -1.887253 -1.528077 -0.278567 21 1 0 -2.494710 -1.609245 0.462570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089549 0.000000 3 H 1.770474 1.088961 0.000000 4 H 1.770351 1.089513 1.768977 0.000000 5 C 2.160320 1.521434 2.148507 2.160161 0.000000 6 C 2.758283 2.533728 2.790238 3.483732 1.545767 7 H 2.477783 2.707323 3.090074 3.695887 2.132001 8 H 3.709845 3.450894 3.793262 4.277109 2.142987 9 C 3.436981 3.102457 2.792299 4.101020 2.552610 10 H 3.266576 3.088402 2.525045 4.110222 3.068123 11 C 4.865683 4.383755 4.001702 5.275379 3.600772 12 H 5.500437 5.160752 4.892917 6.104272 4.255774 13 H 5.147260 4.491590 4.215932 5.233162 3.496399 14 H 5.419394 4.910364 4.306362 5.769668 4.378282 15 C 3.459721 2.510630 2.770462 2.737561 1.522417 16 H 3.766402 2.759473 2.572667 3.081448 2.153360 17 H 4.300616 3.463744 3.766022 3.743069 2.167385 18 H 3.736448 2.746619 3.119639 2.521754 2.158239 19 O 2.532580 2.301295 3.271255 2.547542 1.437970 20 O 3.876492 3.609460 4.458400 3.885436 2.346668 21 H 4.386979 3.982675 4.843021 4.016921 2.810116 6 7 8 9 10 6 C 0.000000 7 H 1.093935 0.000000 8 H 1.091277 1.758992 0.000000 9 C 1.486797 2.135088 2.123945 0.000000 10 H 2.222198 2.497772 3.074262 1.081897 0.000000 11 C 2.595905 3.391954 2.671439 1.484814 2.222991 12 H 2.992902 3.604797 2.783654 2.145574 2.870291 13 H 2.825215 3.813849 2.667430 2.143642 3.029328 14 H 3.504390 4.234159 3.731271 2.147081 2.439022 15 C 2.542987 3.454704 2.773050 3.064184 3.720753 16 H 2.819149 3.796114 3.195657 2.771616 3.302453 17 H 2.762987 3.740422 2.549978 3.352190 4.223119 18 H 3.488666 4.271075 3.742910 4.079735 4.616798 19 O 2.432777 2.589455 2.651494 3.781109 4.314278 20 O 2.834496 3.123397 2.456904 4.224470 5.005118 21 H 3.601218 3.997076 3.249489 4.900536 5.684297 11 12 13 14 15 11 C 0.000000 12 H 1.098222 0.000000 13 H 1.094543 1.750395 0.000000 14 H 1.089228 1.761932 1.768788 0.000000 15 C 3.570965 4.369305 3.052856 4.238749 0.000000 16 H 3.089465 4.054264 2.602275 3.521016 1.089642 17 H 3.516195 4.133011 2.776481 4.304668 1.089281 18 H 4.628993 5.454223 4.070245 5.222005 1.090655 19 O 4.802111 5.270311 4.634650 5.686216 2.435482 20 O 4.910191 5.170207 4.568889 5.915706 2.841764 21 H 5.495029 5.835887 5.002168 6.458318 2.905164 16 17 18 19 20 16 H 0.000000 17 H 1.763463 0.000000 18 H 1.767866 1.775208 0.000000 19 O 3.371440 2.763605 2.653503 0.000000 20 O 3.854725 2.589416 3.160818 1.424954 0.000000 21 H 3.982131 2.596712 2.923179 1.869331 0.961705 21 21 H 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 -0.862074 2.137466 -1.155747 2 6 0 -0.670626 1.890485 -0.111972 3 1 0 0.256836 2.370664 0.196376 4 1 0 -1.484694 2.285534 0.494878 5 6 0 -0.552081 0.384395 0.068029 6 6 0 0.557157 -0.205490 -0.832540 7 1 0 0.298843 0.065041 -1.860538 8 1 0 0.494759 -1.292517 -0.759309 9 6 0 1.933076 0.248437 -0.498829 10 1 0 2.257781 1.224908 -0.832854 11 6 0 2.898781 -0.634949 0.202394 12 1 0 3.257771 -1.438773 -0.454177 13 1 0 2.437526 -1.132239 1.061447 14 1 0 3.773213 -0.089316 0.554629 15 6 0 -0.349743 0.020677 1.532447 16 1 0 0.569814 0.472025 1.903957 17 1 0 -0.272388 -1.058196 1.661221 18 1 0 -1.181393 0.391977 2.132467 19 8 0 -1.832779 -0.075243 -0.397055 20 8 0 -1.909738 -1.494578 -0.296770 21 1 0 -2.505241 -1.599337 0.451078 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8742170 1.3208575 1.1695911 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 413.2893343111 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 = 413.2756423451 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000175 -0.000357 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -386.795432805 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.000003269 -0.000015891 -0.000011228 2 6 -0.000003698 0.000007221 0.000019353 3 1 0.000014257 0.000000821 0.000007733 4 1 -0.000016889 0.000010380 0.000015324 5 6 -0.000053827 -0.000019603 -0.000062277 6 6 -0.000008949 -0.000028599 -0.000022630 7 1 0.000011818 -0.000012302 -0.000029036 8 1 0.000008233 -0.000014748 0.000006190 9 6 0.000028121 0.000035795 0.000015740 10 1 -0.000008942 0.000032329 0.000033512 11 6 0.000028439 0.000021941 -0.000047767 12 1 -0.000036816 -0.000039376 -0.000002225 13 1 -0.000032210 0.000007847 0.000060197 14 1 0.000002415 0.000003345 -0.000007943 15 6 0.000024308 0.000000025 -0.000010744 16 1 0.000036253 -0.000001620 -0.000012364 17 1 0.000002741 -0.000010211 -0.000006196 18 1 -0.000023804 0.000009744 0.000030879 19 8 0.000054026 -0.000051943 0.000021621 20 8 0.000009072 0.000089965 -0.000049813 21 1 -0.000031280 -0.000025122 0.000051673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089965 RMS 0.000028885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111051 RMS 0.000028752 Search for a local minimum. Step number 8 out of a maximum of 108 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 8 DE= -4.72D-06 DEPred=-4.39D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 1.0447D+00 1.0850D-01 Trust test= 1.08D+00 RLast= 3.62D-02 DXMaxT set to 6.21D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00269 0.00346 0.00406 0.00596 Eigenvalues --- 0.00712 0.00864 0.01147 0.04137 0.04474 Eigenvalues --- 0.05498 0.05577 0.05602 0.05679 0.05723 Eigenvalues --- 0.06109 0.07076 0.07172 0.07216 0.09692 Eigenvalues --- 0.13090 0.15710 0.15939 0.15966 0.15986 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16047 Eigenvalues --- 0.16100 0.16437 0.16498 0.17596 0.21980 Eigenvalues --- 0.23645 0.27899 0.29131 0.29425 0.30551 Eigenvalues --- 0.32783 0.33105 0.33474 0.33769 0.33952 Eigenvalues --- 0.34058 0.34083 0.34154 0.34203 0.34283 Eigenvalues --- 0.34346 0.34445 0.34843 0.35822 0.37560 Eigenvalues --- 0.43714 0.54274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.52434378D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02227 -0.00014 0.10331 -0.21796 0.09253 Iteration 1 RMS(Cart)= 0.00531373 RMS(Int)= 0.00002017 Iteration 2 RMS(Cart)= 0.00002293 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05895 0.00001 0.00004 -0.00007 -0.00004 2.05891 R2 2.05784 0.00001 0.00004 -0.00004 0.00000 2.05783 R3 2.05888 0.00002 0.00003 -0.00004 -0.00001 2.05888 R4 2.87509 0.00000 -0.00002 0.00001 -0.00001 2.87509 R5 2.92108 -0.00001 0.00025 -0.00005 0.00021 2.92128 R6 2.87695 0.00001 -0.00005 -0.00006 -0.00010 2.87685 R7 2.71737 -0.00004 0.00010 -0.00021 -0.00011 2.71726 R8 2.06724 0.00002 -0.00009 -0.00006 -0.00015 2.06709 R9 2.06221 0.00002 0.00008 -0.00005 0.00003 2.06224 R10 2.80964 0.00002 -0.00006 0.00005 -0.00001 2.80962 R11 2.04449 0.00001 -0.00003 -0.00003 -0.00005 2.04444 R12 2.80589 -0.00002 0.00006 -0.00012 -0.00007 2.80583 R13 2.07534 0.00002 0.00000 -0.00006 -0.00006 2.07528 R14 2.06839 0.00006 0.00006 0.00005 0.00011 2.06850 R15 2.05834 0.00000 0.00002 -0.00012 -0.00011 2.05824 R16 2.05913 0.00003 0.00002 -0.00005 -0.00003 2.05909 R17 2.05844 0.00001 0.00001 -0.00008 -0.00008 2.05837 R18 2.06104 0.00004 0.00004 0.00000 0.00004 2.06108 R19 2.69277 -0.00006 0.00028 -0.00023 0.00005 2.69282 R20 1.81736 0.00006 0.00007 -0.00015 -0.00008 1.81728 A1 1.89754 0.00001 -0.00005 0.00003 -0.00001 1.89753 A2 1.89664 0.00001 -0.00002 0.00010 0.00007 1.89671 A3 1.92989 -0.00002 -0.00008 -0.00013 -0.00021 1.92968 A4 1.89523 0.00000 0.00011 -0.00002 0.00009 1.89532 A5 1.91415 -0.00001 -0.00011 -0.00009 -0.00020 1.91395 A6 1.92971 0.00001 0.00015 0.00011 0.00026 1.92997 A7 1.94416 0.00003 -0.00008 -0.00015 -0.00023 1.94393 A8 1.93977 0.00001 -0.00007 -0.00012 -0.00019 1.93958 A9 1.78110 -0.00002 0.00010 -0.00007 0.00003 1.78113 A10 1.95397 -0.00007 0.00031 -0.00015 0.00017 1.95413 A11 1.90572 0.00003 -0.00024 0.00044 0.00021 1.90593 A12 1.93169 0.00002 -0.00006 0.00007 0.00001 1.93170 A13 1.85841 0.00007 -0.00014 0.00044 0.00030 1.85871 A14 1.87549 0.00002 -0.00016 -0.00003 -0.00020 1.87529 A15 2.00073 -0.00011 0.00019 -0.00028 -0.00009 2.00064 A16 1.87119 -0.00002 0.00019 0.00003 0.00021 1.87140 A17 1.93258 0.00002 -0.00008 0.00005 -0.00003 1.93254 A18 1.91981 0.00002 0.00001 -0.00018 -0.00017 1.91964 A19 2.07602 0.00004 0.00003 0.00018 0.00022 2.07624 A20 2.12497 -0.00009 -0.00003 -0.00031 -0.00033 2.12465 A21 2.08011 0.00004 0.00008 0.00007 0.00016 2.08028 A22 1.94520 0.00000 -0.00013 -0.00015 -0.00028 1.94492 A23 1.94645 -0.00003 0.00021 -0.00009 0.00011 1.94656 A24 1.95716 0.00000 -0.00002 0.00009 0.00006 1.95722 A25 1.84880 0.00001 -0.00009 -0.00011 -0.00020 1.84859 A26 1.87293 0.00002 0.00010 0.00034 0.00044 1.87338 A27 1.88820 0.00000 -0.00007 -0.00006 -0.00013 1.88806 A28 1.91894 -0.00003 0.00008 -0.00015 -0.00008 1.91887 A29 1.93883 -0.00001 0.00009 -0.00002 0.00007 1.93889 A30 1.92465 0.00003 -0.00014 0.00011 -0.00003 1.92461 A31 1.88601 0.00001 0.00009 0.00008 0.00017 1.88618 A32 1.89116 0.00001 -0.00010 0.00003 -0.00007 1.89109 A33 1.90318 0.00000 -0.00001 -0.00004 -0.00005 1.90313 A34 1.92167 0.00004 -0.00009 0.00019 0.00011 1.92178 A35 1.76876 0.00004 -0.00009 0.00017 0.00008 1.76884 D1 0.99628 0.00003 0.00115 0.00078 0.00193 0.99821 D2 -3.09494 -0.00002 0.00144 0.00039 0.00183 -3.09312 D3 -1.03524 -0.00001 0.00140 0.00037 0.00177 -1.03347 D4 -1.09612 0.00003 0.00132 0.00088 0.00220 -1.09392 D5 1.09583 -0.00002 0.00162 0.00049 0.00210 1.09794 D6 -3.12764 -0.00001 0.00158 0.00047 0.00205 -3.12560 D7 3.09763 0.00003 0.00116 0.00089 0.00206 3.09969 D8 -0.99360 -0.00002 0.00146 0.00050 0.00196 -0.99164 D9 1.06611 -0.00001 0.00142 0.00048 0.00190 1.06801 D10 -1.00606 0.00000 0.00206 -0.00130 0.00076 -1.00531 D11 -3.00645 -0.00002 0.00199 -0.00153 0.00046 -3.00600 D12 1.13719 0.00001 0.00197 -0.00109 0.00088 1.13807 D13 3.09307 0.00001 0.00198 -0.00092 0.00106 3.09413 D14 1.09268 -0.00001 0.00190 -0.00115 0.00076 1.09344 D15 -1.04686 0.00002 0.00189 -0.00071 0.00118 -1.04568 D16 0.94777 0.00001 0.00201 -0.00122 0.00079 0.94856 D17 -1.05262 -0.00002 0.00193 -0.00144 0.00049 -1.05213 D18 3.09103 0.00002 0.00192 -0.00100 0.00091 3.09194 D19 -1.06212 -0.00002 0.00147 -0.00030 0.00117 -1.06095 D20 3.13424 0.00000 0.00125 -0.00028 0.00097 3.13521 D21 1.02214 -0.00001 0.00130 -0.00029 0.00101 1.02315 D22 1.12435 -0.00002 0.00155 -0.00070 0.00085 1.12520 D23 -0.96247 0.00000 0.00133 -0.00068 0.00065 -0.96182 D24 -3.07456 -0.00001 0.00138 -0.00069 0.00069 -3.07388 D25 -3.02832 -0.00001 0.00142 -0.00018 0.00124 -3.02709 D26 1.16804 0.00001 0.00120 -0.00016 0.00104 1.16908 D27 -0.94405 0.00000 0.00125 -0.00018 0.00107 -0.94298 D28 -3.13802 0.00001 -0.00011 0.00148 0.00137 -3.13665 D29 1.08598 -0.00003 0.00003 0.00149 0.00152 1.08750 D30 -1.07255 0.00002 -0.00016 0.00133 0.00116 -1.07139 D31 -1.37990 -0.00003 -0.00582 -0.00154 -0.00736 -1.38727 D32 1.83155 -0.00004 -0.00772 -0.00064 -0.00835 1.82319 D33 0.72282 0.00000 -0.00593 -0.00112 -0.00705 0.71576 D34 -2.34892 -0.00001 -0.00783 -0.00021 -0.00804 -2.35696 D35 2.78789 0.00001 -0.00575 -0.00117 -0.00692 2.78097 D36 -0.28385 0.00000 -0.00765 -0.00026 -0.00791 -0.29176 D37 1.25260 -0.00004 -0.00162 -0.00503 -0.00665 1.24595 D38 -0.80967 -0.00002 -0.00156 -0.00472 -0.00628 -0.81595 D39 -2.93040 -0.00001 -0.00160 -0.00464 -0.00623 -2.93664 D40 -1.81897 -0.00005 -0.00353 -0.00412 -0.00764 -1.82662 D41 2.40194 -0.00003 -0.00346 -0.00382 -0.00728 2.39466 D42 0.28121 -0.00002 -0.00350 -0.00373 -0.00723 0.27398 D43 1.86524 -0.00001 -0.00090 -0.00179 -0.00269 1.86255 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.023798 0.001800 NO RMS Displacement 0.005315 0.001200 NO Predicted change in Energy=-1.055405D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.872046 2.079289 -1.268909 2 6 0 -0.693258 1.877459 -0.213270 3 1 0 0.223703 2.381393 0.088495 4 1 0 -1.520980 2.286517 0.365161 5 6 0 -0.558954 0.381542 0.029510 6 6 0 0.572776 -0.229216 -0.828333 7 1 0 0.329127 -0.003137 -1.870466 8 1 0 0.522467 -1.313180 -0.712556 9 6 0 1.937072 0.255245 -0.489901 10 1 0 2.258239 1.218779 -0.862589 11 6 0 2.897251 -0.583590 0.271007 12 1 0 3.271954 -1.417281 -0.337749 13 1 0 2.425567 -1.039865 1.147066 14 1 0 3.762008 -0.013989 0.608713 15 6 0 -0.376736 0.080134 1.510569 16 1 0 0.530098 0.559243 1.878522 17 1 0 -0.287085 -0.991409 1.684354 18 1 0 -1.223458 0.463554 2.081206 19 8 0 -1.825787 -0.113291 -0.437250 20 8 0 -1.887491 -1.528128 -0.279160 21 1 0 -2.492482 -1.609276 0.463941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089529 0.000000 3 H 1.770447 1.088958 0.000000 4 H 1.770379 1.089510 1.769029 0.000000 5 C 2.160153 1.521430 2.148357 2.160344 0.000000 6 C 2.758770 2.533619 2.788854 3.483842 1.545876 7 H 2.478141 2.707067 3.087819 3.696408 2.132269 8 H 3.709857 3.450718 3.792205 4.277262 2.142946 9 C 3.438769 3.102699 2.791179 4.100648 2.552623 10 H 3.271736 3.093027 2.528947 4.114600 3.071381 11 C 4.865169 4.379846 3.996536 5.269454 3.596547 12 H 5.501435 5.156910 4.889115 6.097902 4.248117 13 H 5.142014 4.482005 4.204020 5.220290 3.489512 14 H 5.420492 4.909443 4.304426 5.767287 4.377514 15 C 3.459400 2.510416 2.771032 2.736673 1.522362 16 H 3.766016 2.758603 2.572607 3.079068 2.153244 17 H 4.300364 3.463576 3.766094 3.742668 2.167353 18 H 3.735955 2.746791 3.121422 2.521215 2.158182 19 O 2.531538 2.301277 3.271126 2.548695 1.437912 20 O 3.876105 3.609510 4.458326 3.886000 2.346727 21 H 4.385669 3.981601 4.841907 4.016313 2.809024 6 7 8 9 10 6 C 0.000000 7 H 1.093855 0.000000 8 H 1.091290 1.759076 0.000000 9 C 1.486789 2.134996 2.123827 0.000000 10 H 2.222307 2.496071 3.073472 1.081869 0.000000 11 C 2.595633 3.393832 2.671946 1.484780 2.223040 12 H 2.989604 3.606835 2.776868 2.145321 2.872609 13 H 2.827046 3.817770 2.674825 2.143735 3.027900 14 H 3.504657 4.234515 3.732060 2.147052 2.438394 15 C 2.543174 3.454935 2.773478 3.063700 3.724444 16 H 2.819673 3.796258 3.196829 2.771538 3.306834 17 H 2.762951 3.740741 2.550312 3.350882 4.224988 18 H 3.488811 4.271303 3.743013 4.079575 4.621526 19 O 2.433000 2.590347 2.651381 3.781230 4.316780 20 O 2.835785 3.125899 2.458034 4.225176 5.007291 21 H 3.601437 3.998827 3.249882 4.899715 5.685677 11 12 13 14 15 11 C 0.000000 12 H 1.098192 0.000000 13 H 1.094601 1.750282 0.000000 14 H 1.089172 1.762150 1.768705 0.000000 15 C 3.563150 4.355625 3.039645 4.236910 0.000000 16 H 3.081166 4.041816 2.585532 3.519410 1.089626 17 H 3.507686 4.115462 2.765775 4.302035 1.089240 18 H 4.620992 5.440368 4.055647 5.220263 1.090676 19 O 4.798947 5.262818 4.630616 5.685714 2.435397 20 O 4.908013 5.160968 4.568916 5.915891 2.841130 21 H 5.489852 5.823083 4.997809 6.456357 2.902743 16 17 18 19 20 16 H 0.000000 17 H 1.763523 0.000000 18 H 1.767822 1.775163 0.000000 19 O 3.371246 2.764037 2.652955 0.000000 20 O 3.854536 2.589354 3.158966 1.424979 0.000000 21 H 3.979888 2.595177 2.919348 1.869384 0.961665 21 21 H 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 -0.863610 2.140917 -1.149322 2 6 0 -0.668783 1.890954 -0.106904 3 1 0 0.260388 2.369131 0.199391 4 1 0 -1.480215 2.285302 0.503916 5 6 0 -0.551071 0.384240 0.068326 6 6 0 0.556468 -0.203436 -0.835957 7 1 0 0.297377 0.071019 -1.862633 8 1 0 0.493097 -1.290657 -0.766330 9 6 0 1.933243 0.247794 -0.502156 10 1 0 2.261118 1.222330 -0.838635 11 6 0 2.895079 -0.635978 0.203811 12 1 0 3.247132 -1.447226 -0.447313 13 1 0 2.432831 -1.123725 1.067860 14 1 0 3.773621 -0.093079 0.549817 15 6 0 -0.346587 0.016223 1.531315 16 1 0 0.573299 0.466851 1.902836 17 1 0 -0.268822 -1.062962 1.656835 18 1 0 -1.177512 0.385551 2.133591 19 8 0 -1.832852 -0.073046 -0.395913 20 8 0 -1.911481 -1.492490 -0.298141 21 1 0 -2.504141 -1.597949 0.451813 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8744606 1.3217087 1.1706823 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 413.3408324073 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 = 413.3271271092 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000884 -0.000260 0.000394 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -386.795433901 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.000005300 0.000001195 -0.000022936 2 6 0.000007705 0.000003539 0.000004353 3 1 0.000016438 0.000012016 0.000008058 4 1 -0.000021320 0.000000182 0.000011266 5 6 -0.000054478 0.000029907 -0.000079166 6 6 -0.000026611 -0.000026765 0.000026940 7 1 -0.000002774 -0.000008801 -0.000027358 8 1 -0.000009929 -0.000037016 0.000002494 9 6 0.000040617 0.000036089 -0.000022189 10 1 -0.000021137 0.000042405 0.000043438 11 6 0.000028438 -0.000005661 -0.000045221 12 1 -0.000025535 -0.000034396 0.000002159 13 1 -0.000002621 -0.000005534 0.000050369 14 1 0.000017563 0.000005608 -0.000004787 15 6 0.000005463 0.000016357 0.000011642 16 1 0.000022323 -0.000001111 0.000006922 17 1 0.000016657 -0.000033315 0.000007684 18 1 -0.000017890 0.000011333 0.000019986 19 8 0.000037966 -0.000097639 0.000023433 20 8 0.000065383 0.000123412 -0.000098958 21 1 -0.000070957 -0.000031806 0.000081873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123412 RMS 0.000037455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110172 RMS 0.000022740 Search for a local minimum. Step number 9 out of a maximum of 108 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 8 9 DE= -1.10D-06 DEPred=-1.06D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 1.0447D+00 7.9335D-02 Trust test= 1.04D+00 RLast= 2.64D-02 DXMaxT set to 6.21D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00284 0.00347 0.00379 0.00597 Eigenvalues --- 0.00709 0.00886 0.01194 0.04176 0.04504 Eigenvalues --- 0.05542 0.05585 0.05602 0.05679 0.05724 Eigenvalues --- 0.06122 0.07058 0.07194 0.07237 0.09681 Eigenvalues --- 0.13114 0.15753 0.15934 0.15965 0.15987 Eigenvalues --- 0.16000 0.16000 0.16005 0.16028 0.16092 Eigenvalues --- 0.16133 0.16377 0.16552 0.17461 0.21895 Eigenvalues --- 0.23546 0.28106 0.29245 0.29630 0.30610 Eigenvalues --- 0.32780 0.33110 0.33473 0.33750 0.33981 Eigenvalues --- 0.34069 0.34089 0.34163 0.34212 0.34284 Eigenvalues --- 0.34360 0.34539 0.34955 0.36058 0.38538 Eigenvalues --- 0.43367 0.56794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.31510373D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00066 0.13873 -0.18798 0.04235 0.00625 Iteration 1 RMS(Cart)= 0.00218177 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05891 0.00002 -0.00004 0.00002 -0.00002 2.05889 R2 2.05783 0.00002 -0.00003 0.00002 -0.00001 2.05782 R3 2.05888 0.00002 -0.00005 0.00003 -0.00002 2.05886 R4 2.87509 0.00002 0.00006 0.00000 0.00006 2.87515 R5 2.92128 0.00000 -0.00008 0.00009 0.00001 2.92129 R6 2.87685 0.00005 -0.00009 0.00008 -0.00001 2.87683 R7 2.71726 -0.00003 0.00000 -0.00015 -0.00015 2.71711 R8 2.06709 0.00002 -0.00005 0.00000 -0.00005 2.06703 R9 2.06224 0.00004 -0.00002 0.00006 0.00004 2.06228 R10 2.80962 0.00005 -0.00004 0.00013 0.00009 2.80971 R11 2.04444 0.00002 -0.00003 0.00000 -0.00003 2.04440 R12 2.80583 0.00004 -0.00005 0.00004 -0.00001 2.80581 R13 2.07528 0.00002 -0.00004 -0.00001 -0.00005 2.07523 R14 2.06850 0.00004 -0.00003 0.00011 0.00008 2.06858 R15 2.05824 0.00002 -0.00005 -0.00003 -0.00008 2.05816 R16 2.05909 0.00002 -0.00003 0.00000 -0.00003 2.05907 R17 2.05837 0.00004 -0.00007 0.00003 -0.00004 2.05833 R18 2.06108 0.00003 -0.00004 0.00005 0.00001 2.06109 R19 2.69282 -0.00009 0.00018 -0.00017 0.00001 2.69283 R20 1.81728 0.00011 -0.00012 0.00009 -0.00003 1.81725 A1 1.89753 0.00000 -0.00004 0.00004 0.00001 1.89753 A2 1.89671 0.00000 0.00001 0.00004 0.00005 1.89676 A3 1.92968 0.00000 0.00000 -0.00010 -0.00010 1.92959 A4 1.89532 0.00000 -0.00001 0.00003 0.00002 1.89534 A5 1.91395 0.00001 -0.00001 -0.00002 -0.00004 1.91391 A6 1.92997 -0.00001 0.00005 0.00001 0.00006 1.93003 A7 1.94393 0.00003 -0.00005 0.00006 0.00001 1.94395 A8 1.93958 0.00000 0.00001 -0.00006 -0.00006 1.93952 A9 1.78113 -0.00001 0.00007 -0.00007 -0.00001 1.78113 A10 1.95413 -0.00002 -0.00003 0.00004 0.00001 1.95415 A11 1.90593 -0.00001 -0.00007 0.00001 -0.00006 1.90587 A12 1.93170 0.00002 0.00008 0.00002 0.00010 1.93180 A13 1.85871 -0.00001 0.00003 0.00003 0.00007 1.85878 A14 1.87529 0.00000 -0.00005 0.00007 0.00002 1.87532 A15 2.00064 0.00001 -0.00003 0.00011 0.00008 2.00072 A16 1.87140 0.00000 0.00006 -0.00007 -0.00001 1.87140 A17 1.93254 0.00000 0.00008 -0.00013 -0.00004 1.93250 A18 1.91964 0.00000 -0.00009 -0.00003 -0.00012 1.91952 A19 2.07624 0.00001 0.00001 0.00008 0.00009 2.07633 A20 2.12465 -0.00003 -0.00002 -0.00021 -0.00022 2.12442 A21 2.08028 0.00002 -0.00003 0.00010 0.00008 2.08035 A22 1.94492 0.00000 -0.00007 -0.00011 -0.00018 1.94474 A23 1.94656 0.00001 0.00002 0.00009 0.00011 1.94667 A24 1.95722 0.00000 0.00001 0.00003 0.00005 1.95727 A25 1.84859 -0.00001 -0.00003 -0.00016 -0.00019 1.84841 A26 1.87338 0.00001 0.00008 0.00025 0.00033 1.87370 A27 1.88806 -0.00001 -0.00001 -0.00011 -0.00012 1.88795 A28 1.91887 0.00000 -0.00002 -0.00008 -0.00010 1.91877 A29 1.93889 0.00000 0.00006 -0.00002 0.00003 1.93892 A30 1.92461 0.00001 -0.00008 0.00011 0.00004 1.92465 A31 1.88618 -0.00001 0.00009 -0.00002 0.00008 1.88626 A32 1.89109 0.00000 -0.00004 -0.00001 -0.00004 1.89105 A33 1.90313 0.00000 -0.00001 0.00001 0.00000 1.90313 A34 1.92178 0.00002 -0.00003 0.00009 0.00006 1.92184 A35 1.76884 0.00004 -0.00004 0.00013 0.00009 1.76893 D1 0.99821 0.00000 0.00030 0.00004 0.00034 0.99855 D2 -3.09312 -0.00001 0.00023 0.00010 0.00033 -3.09279 D3 -1.03347 0.00001 0.00036 0.00005 0.00041 -1.03306 D4 -1.09392 0.00000 0.00035 0.00006 0.00042 -1.09350 D5 1.09794 -0.00001 0.00028 0.00012 0.00040 1.09834 D6 -3.12560 0.00001 0.00042 0.00007 0.00049 -3.12511 D7 3.09969 0.00000 0.00034 0.00003 0.00038 3.10007 D8 -0.99164 -0.00001 0.00028 0.00009 0.00036 -0.99128 D9 1.06801 0.00000 0.00041 0.00004 0.00045 1.06846 D10 -1.00531 0.00000 0.00083 0.00038 0.00121 -1.00410 D11 -3.00600 0.00001 0.00078 0.00040 0.00117 -3.00482 D12 1.13807 0.00000 0.00095 0.00031 0.00126 1.13933 D13 3.09413 0.00000 0.00089 0.00038 0.00127 3.09539 D14 1.09344 0.00001 0.00083 0.00040 0.00123 1.09467 D15 -1.04568 0.00000 0.00100 0.00031 0.00131 -1.04437 D16 0.94856 0.00000 0.00085 0.00032 0.00117 0.94973 D17 -1.05213 0.00001 0.00079 0.00035 0.00114 -1.05099 D18 3.09194 0.00000 0.00096 0.00026 0.00122 3.09316 D19 -1.06095 -0.00001 0.00036 0.00004 0.00040 -1.06056 D20 3.13521 0.00000 0.00022 0.00012 0.00035 3.13556 D21 1.02315 -0.00001 0.00025 0.00005 0.00030 1.02345 D22 1.12520 0.00000 0.00027 0.00010 0.00038 1.12558 D23 -0.96182 0.00002 0.00014 0.00019 0.00033 -0.96149 D24 -3.07388 0.00001 0.00017 0.00012 0.00029 -3.07359 D25 -3.02709 -0.00001 0.00023 0.00015 0.00038 -3.02671 D26 1.16908 0.00000 0.00009 0.00024 0.00033 1.16941 D27 -0.94298 -0.00001 0.00012 0.00017 0.00029 -0.94269 D28 -3.13665 -0.00001 -0.00034 -0.00042 -0.00076 -3.13742 D29 1.08750 -0.00003 -0.00029 -0.00046 -0.00075 1.08675 D30 -1.07139 -0.00001 -0.00026 -0.00053 -0.00079 -1.07218 D31 -1.38727 0.00002 -0.00143 0.00023 -0.00119 -1.38846 D32 1.82319 0.00002 -0.00102 0.00075 -0.00027 1.82293 D33 0.71576 0.00001 -0.00134 0.00026 -0.00108 0.71468 D34 -2.35696 0.00002 -0.00093 0.00078 -0.00016 -2.35712 D35 2.78097 0.00001 -0.00128 0.00008 -0.00119 2.77978 D36 -0.29176 0.00001 -0.00087 0.00060 -0.00027 -0.29202 D37 1.24595 -0.00003 -0.00125 -0.00498 -0.00624 1.23972 D38 -0.81595 -0.00002 -0.00118 -0.00477 -0.00595 -0.82191 D39 -2.93664 -0.00002 -0.00120 -0.00472 -0.00591 -2.94255 D40 -1.82662 -0.00003 -0.00085 -0.00446 -0.00531 -1.83193 D41 2.39466 -0.00002 -0.00078 -0.00425 -0.00502 2.38964 D42 0.27398 -0.00002 -0.00079 -0.00419 -0.00498 0.26899 D43 1.86255 0.00001 0.00041 -0.00008 0.00033 1.86288 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010417 0.001800 NO RMS Displacement 0.002182 0.001200 NO Predicted change in Energy=-4.619079D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.873574 2.079325 -1.268728 2 6 0 -0.694176 1.877663 -0.213170 3 1 0 0.222710 2.382016 0.088104 4 1 0 -1.521786 2.286334 0.365673 5 6 0 -0.558976 0.381775 0.029503 6 6 0 0.572977 -0.228302 -0.828539 7 1 0 0.329766 -0.001259 -1.870535 8 1 0 0.522554 -1.312390 -0.713782 9 6 0 1.937306 0.255594 -0.489234 10 1 0 2.259250 1.218903 -0.861779 11 6 0 2.896759 -0.584264 0.271447 12 1 0 3.266442 -1.421192 -0.335886 13 1 0 2.426122 -1.036288 1.150321 14 1 0 3.764439 -0.016715 0.604947 15 6 0 -0.376349 0.080469 1.510526 16 1 0 0.530063 0.560466 1.878323 17 1 0 -0.285702 -0.990974 1.684285 18 1 0 -1.223335 0.463118 2.081299 19 8 0 -1.825492 -0.113728 -0.437166 20 8 0 -1.886055 -1.528737 -0.280138 21 1 0 -2.490955 -1.611017 0.462891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089520 0.000000 3 H 1.770439 1.088953 0.000000 4 H 1.770395 1.089500 1.769030 0.000000 5 C 2.160105 1.521463 2.148355 2.160408 0.000000 6 C 2.758880 2.533662 2.788670 3.483901 1.545880 7 H 2.477707 2.706596 3.086702 3.696209 2.132305 8 H 3.709565 3.450723 3.792303 4.277309 2.142983 9 C 3.440153 3.103549 2.791921 4.101230 2.552730 10 H 3.274221 3.094735 2.530336 4.116100 3.072061 11 C 4.866442 4.380725 3.997871 5.269986 3.596369 12 H 5.501231 5.155967 4.889628 6.096316 4.244763 13 H 5.142649 4.481795 4.203348 5.219337 3.489691 14 H 5.423579 4.912966 4.308698 5.771089 4.379708 15 C 3.459322 2.510388 2.771150 2.736522 1.522355 16 H 3.765775 2.758281 2.572429 3.078443 2.153153 17 H 4.300304 3.463562 3.766077 3.742644 2.167353 18 H 3.735925 2.746914 3.121865 2.521222 2.158206 19 O 2.531230 2.301236 3.271052 2.548939 1.437834 20 O 3.875634 3.609518 4.458305 3.886455 2.346716 21 H 4.385550 3.982005 4.842392 4.017224 2.809198 6 7 8 9 10 6 C 0.000000 7 H 1.093826 0.000000 8 H 1.091311 1.759065 0.000000 9 C 1.486835 2.134983 2.123798 0.000000 10 H 2.222391 2.495855 3.073347 1.081851 0.000000 11 C 2.595504 3.393735 2.671646 1.484772 2.223068 12 H 2.986712 3.604917 2.771924 2.145165 2.874213 13 H 2.828936 3.819891 2.678560 2.143839 3.026926 14 H 3.505009 4.233820 3.731975 2.147045 2.437956 15 C 2.543184 3.454975 2.774100 3.063120 3.724277 16 H 2.819770 3.795997 3.197915 2.771030 3.306325 17 H 2.762840 3.741000 2.550944 3.349609 4.224071 18 H 3.488833 4.271389 3.743399 4.079259 4.621830 19 O 2.432889 2.590817 2.650779 3.781237 4.317559 20 O 2.835262 3.126086 2.456878 4.224411 5.007133 21 H 3.601024 3.999083 3.248843 4.899008 5.685741 11 12 13 14 15 11 C 0.000000 12 H 1.098165 0.000000 13 H 1.094644 1.750171 0.000000 14 H 1.089130 1.762307 1.768631 0.000000 15 C 3.562362 4.351338 3.038213 4.239769 0.000000 16 H 3.081187 4.039488 2.583535 3.523609 1.089612 17 H 3.505650 4.109003 2.764265 4.303231 1.089219 18 H 4.620362 5.436129 4.053823 5.223768 1.090682 19 O 4.798248 5.258090 4.631140 5.687068 2.435412 20 O 4.906280 5.153920 4.569857 5.915883 2.841696 21 H 5.488017 5.815642 4.998052 6.456930 2.903485 16 17 18 19 20 16 H 0.000000 17 H 1.763545 0.000000 18 H 1.767790 1.775150 0.000000 19 O 3.371152 2.764248 2.652925 0.000000 20 O 3.855042 2.590227 3.159600 1.424983 0.000000 21 H 3.980620 2.596035 2.920298 1.869444 0.961648 21 21 H 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 -0.866078 2.140232 -1.149861 2 6 0 -0.670320 1.890962 -0.107462 3 1 0 0.258733 2.369946 0.197909 4 1 0 -1.481582 2.284991 0.503771 5 6 0 -0.551304 0.384380 0.068315 6 6 0 0.556380 -0.202760 -0.836145 7 1 0 0.297420 0.072107 -1.862714 8 1 0 0.493156 -1.290043 -0.767021 9 6 0 1.933170 0.248355 -0.502048 10 1 0 2.261501 1.222574 -0.838943 11 6 0 2.894652 -0.635859 0.203830 12 1 0 3.241702 -1.450554 -0.445628 13 1 0 2.433893 -1.119206 1.071196 14 1 0 3.775967 -0.094494 0.545022 15 6 0 -0.345958 0.017189 1.531383 16 1 0 0.573498 0.469112 1.902357 17 1 0 -0.266904 -1.061830 1.657344 18 1 0 -1.177095 0.385821 2.133803 19 8 0 -1.832781 -0.074109 -0.395338 20 8 0 -1.909922 -1.493667 -0.297978 21 1 0 -2.502297 -1.600051 0.452050 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8733962 1.3221337 1.1708479 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 413.3469219366 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 = 413.3332162549 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000177 -0.000064 -0.000179 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -386.795434609 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.000008209 0.000008401 -0.000025599 2 6 0.000022208 -0.000022176 -0.000002767 3 1 0.000021991 0.000015519 0.000010768 4 1 -0.000026396 0.000000745 0.000013866 5 6 -0.000027230 0.000037455 -0.000081948 6 6 0.000003808 -0.000018347 0.000057053 7 1 -0.000008107 -0.000006612 -0.000041281 8 1 -0.000014664 -0.000020097 0.000009836 9 6 0.000033149 0.000014493 -0.000059012 10 1 -0.000028963 0.000058003 0.000052676 11 6 0.000015193 -0.000010744 -0.000041059 12 1 -0.000015182 -0.000032368 0.000001197 13 1 -0.000005907 -0.000004601 0.000051914 14 1 0.000027684 0.000009208 -0.000002292 15 6 -0.000011439 0.000024341 0.000011203 16 1 0.000030165 -0.000006170 0.000016641 17 1 0.000019517 -0.000049640 0.000011158 18 1 -0.000018064 0.000008752 0.000011841 19 8 -0.000008016 -0.000106952 0.000008161 20 8 0.000079394 0.000121494 -0.000099214 21 1 -0.000080932 -0.000020704 0.000096858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121494 RMS 0.000040163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127102 RMS 0.000023389 Search for a local minimum. Step number 10 out of a maximum of 108 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 8 9 10 DE= -7.09D-07 DEPred=-4.62D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.45D-02 DXMaxT set to 6.21D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00280 0.00294 0.00348 0.00480 Eigenvalues --- 0.00716 0.00870 0.01482 0.04268 0.04534 Eigenvalues --- 0.05511 0.05586 0.05606 0.05694 0.05729 Eigenvalues --- 0.06112 0.07044 0.07203 0.07357 0.09730 Eigenvalues --- 0.13126 0.15715 0.15927 0.15970 0.15984 Eigenvalues --- 0.15999 0.16000 0.16002 0.16055 0.16085 Eigenvalues --- 0.16232 0.16356 0.17169 0.17626 0.21800 Eigenvalues --- 0.23605 0.28133 0.29407 0.29962 0.30736 Eigenvalues --- 0.32841 0.33117 0.33535 0.33723 0.34008 Eigenvalues --- 0.34091 0.34144 0.34215 0.34228 0.34321 Eigenvalues --- 0.34435 0.34628 0.35058 0.35309 0.39861 Eigenvalues --- 0.43905 0.57406 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.74757348D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.60220 -2.19835 -0.56823 0.23354 -0.06916 Iteration 1 RMS(Cart)= 0.00837663 RMS(Int)= 0.00009121 Iteration 2 RMS(Cart)= 0.00009468 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05889 0.00003 -0.00003 0.00001 -0.00003 2.05887 R2 2.05782 0.00003 -0.00001 -0.00001 -0.00001 2.05781 R3 2.05886 0.00003 -0.00001 -0.00003 -0.00004 2.05882 R4 2.87515 0.00000 0.00009 0.00018 0.00027 2.87542 R5 2.92129 -0.00001 0.00018 -0.00027 -0.00009 2.92120 R6 2.87683 0.00006 0.00001 0.00005 0.00006 2.87690 R7 2.71711 0.00001 -0.00044 0.00005 -0.00039 2.71672 R8 2.06703 0.00004 -0.00014 0.00009 -0.00005 2.06698 R9 2.06228 0.00002 0.00012 -0.00007 0.00006 2.06234 R10 2.80971 0.00004 0.00027 0.00001 0.00028 2.80999 R11 2.04440 0.00002 -0.00008 -0.00002 -0.00010 2.04430 R12 2.80581 0.00004 -0.00002 -0.00001 -0.00002 2.80579 R13 2.07523 0.00002 -0.00012 -0.00008 -0.00021 2.07502 R14 2.06858 0.00005 0.00027 0.00017 0.00044 2.06901 R15 2.05816 0.00003 -0.00020 -0.00006 -0.00026 2.05790 R16 2.05907 0.00003 -0.00006 0.00004 -0.00002 2.05905 R17 2.05833 0.00005 -0.00007 0.00004 -0.00003 2.05829 R18 2.06109 0.00002 0.00008 -0.00007 0.00001 2.06110 R19 2.69283 -0.00010 -0.00014 0.00011 -0.00003 2.69279 R20 1.81725 0.00013 -0.00001 -0.00003 -0.00004 1.81721 A1 1.89753 0.00000 0.00006 -0.00002 0.00004 1.89757 A2 1.89676 0.00000 0.00015 -0.00005 0.00010 1.89687 A3 1.92959 0.00001 -0.00033 0.00011 -0.00022 1.92937 A4 1.89534 0.00000 0.00009 -0.00007 0.00002 1.89536 A5 1.91391 0.00001 -0.00016 0.00014 -0.00001 1.91389 A6 1.93003 -0.00002 0.00019 -0.00012 0.00007 1.93010 A7 1.94395 0.00000 0.00001 -0.00004 -0.00003 1.94392 A8 1.93952 0.00001 -0.00023 0.00013 -0.00009 1.93942 A9 1.78113 0.00000 -0.00011 0.00023 0.00012 1.78125 A10 1.95415 -0.00002 0.00015 -0.00038 -0.00023 1.95392 A11 1.90587 0.00001 0.00001 0.00008 0.00010 1.90597 A12 1.93180 0.00000 0.00016 0.00002 0.00018 1.93198 A13 1.85878 -0.00001 0.00027 -0.00001 0.00026 1.85904 A14 1.87532 0.00000 0.00007 0.00002 0.00009 1.87541 A15 2.00072 0.00001 0.00021 0.00002 0.00022 2.00094 A16 1.87140 0.00000 -0.00002 -0.00001 -0.00003 1.87137 A17 1.93250 0.00000 -0.00023 0.00009 -0.00014 1.93236 A18 1.91952 0.00001 -0.00028 -0.00011 -0.00039 1.91913 A19 2.07633 0.00000 0.00030 0.00004 0.00034 2.07667 A20 2.12442 -0.00002 -0.00068 -0.00023 -0.00091 2.12351 A21 2.08035 0.00002 0.00028 0.00027 0.00054 2.08089 A22 1.94474 0.00000 -0.00051 -0.00012 -0.00063 1.94411 A23 1.94667 0.00001 0.00030 -0.00001 0.00029 1.94697 A24 1.95727 0.00000 0.00013 0.00010 0.00023 1.95750 A25 1.84841 -0.00001 -0.00053 -0.00019 -0.00072 1.84769 A26 1.87370 0.00000 0.00094 0.00041 0.00135 1.87505 A27 1.88795 -0.00001 -0.00034 -0.00020 -0.00054 1.88741 A28 1.91877 0.00002 -0.00028 0.00005 -0.00023 1.91853 A29 1.93892 0.00000 0.00003 0.00004 0.00007 1.93900 A30 1.92465 0.00000 0.00018 -0.00010 0.00008 1.92473 A31 1.88626 -0.00002 0.00018 -0.00004 0.00013 1.88639 A32 1.89105 0.00000 -0.00009 0.00005 -0.00005 1.89100 A33 1.90313 0.00000 -0.00002 0.00001 -0.00001 1.90312 A34 1.92184 0.00000 0.00021 0.00004 0.00025 1.92209 A35 1.76893 0.00002 0.00028 0.00007 0.00036 1.76929 D1 0.99855 0.00001 0.00120 -0.00022 0.00098 0.99953 D2 -3.09279 0.00000 0.00123 -0.00064 0.00058 -3.09221 D3 -1.03306 0.00000 0.00125 -0.00043 0.00082 -1.03224 D4 -1.09350 0.00000 0.00144 -0.00036 0.00108 -1.09242 D5 1.09834 -0.00001 0.00146 -0.00078 0.00068 1.09902 D6 -3.12511 -0.00001 0.00148 -0.00057 0.00091 -3.12420 D7 3.10007 0.00000 0.00130 -0.00028 0.00102 3.10109 D8 -0.99128 -0.00001 0.00133 -0.00070 0.00062 -0.99065 D9 1.06846 -0.00001 0.00135 -0.00049 0.00085 1.06931 D10 -1.00410 0.00000 0.00229 -0.00051 0.00178 -1.00232 D11 -3.00482 0.00001 0.00215 -0.00051 0.00164 -3.00318 D12 1.13933 -0.00001 0.00233 -0.00039 0.00193 1.14126 D13 3.09539 -0.00001 0.00247 -0.00037 0.00210 3.09749 D14 1.09467 0.00000 0.00234 -0.00037 0.00196 1.09663 D15 -1.04437 -0.00001 0.00251 -0.00025 0.00226 -1.04212 D16 0.94973 0.00000 0.00217 -0.00021 0.00196 0.95169 D17 -1.05099 0.00001 0.00203 -0.00021 0.00182 -1.04917 D18 3.09316 0.00000 0.00220 -0.00009 0.00211 3.09527 D19 -1.06056 -0.00001 0.00098 -0.00026 0.00072 -1.05984 D20 3.13556 0.00000 0.00092 -0.00026 0.00066 3.13621 D21 1.02345 0.00000 0.00079 -0.00023 0.00057 1.02402 D22 1.12558 -0.00001 0.00092 -0.00049 0.00043 1.12601 D23 -0.96149 0.00000 0.00086 -0.00049 0.00037 -0.96112 D24 -3.07359 0.00000 0.00074 -0.00046 0.00028 -3.07331 D25 -3.02671 -0.00001 0.00115 -0.00063 0.00052 -3.02618 D26 1.16941 0.00000 0.00109 -0.00063 0.00046 1.16987 D27 -0.94269 0.00000 0.00097 -0.00060 0.00037 -0.94232 D28 -3.13742 0.00000 -0.00102 0.00049 -0.00052 -3.13794 D29 1.08675 0.00000 -0.00097 0.00038 -0.00059 1.08616 D30 -1.07218 0.00001 -0.00127 0.00078 -0.00049 -1.07266 D31 -1.38846 0.00003 -0.00393 0.00348 -0.00045 -1.38891 D32 1.82293 0.00002 -0.00203 0.00211 0.00008 1.82300 D33 0.71468 0.00002 -0.00361 0.00355 -0.00006 0.71462 D34 -2.35712 0.00001 -0.00171 0.00218 0.00047 -2.35665 D35 2.77978 0.00002 -0.00395 0.00353 -0.00043 2.77935 D36 -0.29202 0.00001 -0.00205 0.00215 0.00010 -0.29192 D37 1.23972 -0.00002 -0.01745 -0.00899 -0.02645 1.21327 D38 -0.82191 -0.00002 -0.01665 -0.00867 -0.02532 -0.84723 D39 -2.94255 -0.00001 -0.01652 -0.00848 -0.02500 -2.96755 D40 -1.83193 -0.00003 -0.01555 -0.01036 -0.02591 -1.85784 D41 2.38964 -0.00003 -0.01474 -0.01004 -0.02478 2.36485 D42 0.26899 -0.00002 -0.01461 -0.00985 -0.02446 0.24453 D43 1.86288 0.00000 -0.00074 -0.00045 -0.00120 1.86168 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.040575 0.001800 NO RMS Displacement 0.008377 0.001200 NO Predicted change in Energy=-1.541388D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.876352 2.079930 -1.267987 2 6 0 -0.696135 1.877999 -0.212634 3 1 0 0.220382 2.383170 0.088369 4 1 0 -1.523829 2.285405 0.366940 5 6 0 -0.559073 0.381963 0.028983 6 6 0 0.573985 -0.225931 -0.829064 7 1 0 0.332078 0.003058 -1.870910 8 1 0 0.523964 -1.310305 -0.716561 9 6 0 1.938065 0.257411 -0.487329 10 1 0 2.260743 1.221278 -0.857632 11 6 0 2.895959 -0.585024 0.272444 12 1 0 3.244970 -1.435529 -0.328022 13 1 0 2.431008 -1.018703 1.163787 14 1 0 3.775379 -0.025113 0.587124 15 6 0 -0.376088 0.079947 1.509850 16 1 0 0.529364 0.561533 1.877901 17 1 0 -0.283441 -0.991414 1.682939 18 1 0 -1.223801 0.460648 2.080860 19 8 0 -1.824617 -0.114894 -0.438250 20 8 0 -1.883322 -1.530161 -0.283005 21 1 0 -2.487254 -1.614471 0.460558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089506 0.000000 3 H 1.770447 1.088946 0.000000 4 H 1.770433 1.089479 1.769020 0.000000 5 C 2.160066 1.521607 2.148465 2.160570 0.000000 6 C 2.759190 2.533715 2.788212 3.483972 1.545833 7 H 2.477340 2.706012 3.084831 3.696142 2.132442 8 H 3.709265 3.450777 3.792339 4.277448 2.143030 9 C 3.442665 3.104959 2.792976 4.102103 2.552996 10 H 3.278268 3.096843 2.531400 4.117637 3.072767 11 C 4.868802 4.382341 4.000346 5.270941 3.596051 12 H 5.497934 5.150251 4.889169 6.088495 4.231013 13 H 5.143314 4.479335 4.197157 5.214675 3.491451 14 H 5.432425 4.925027 4.322799 5.785204 4.389158 15 C 3.459273 2.510452 2.771501 2.736348 1.522388 16 H 3.765392 2.757765 2.572208 3.077392 2.153007 17 H 4.300309 3.463675 3.766206 3.742721 2.167420 18 H 3.735983 2.747258 3.122783 2.521364 2.158299 19 O 2.530795 2.301303 3.271036 2.549557 1.437629 20 O 3.875169 3.609697 4.458435 3.887185 2.346740 21 H 4.385370 3.982290 4.842617 4.018206 2.808894 6 7 8 9 10 6 C 0.000000 7 H 1.093800 0.000000 8 H 1.091341 1.759052 0.000000 9 C 1.486982 2.134991 2.123667 0.000000 10 H 2.222697 2.496106 3.073307 1.081797 0.000000 11 C 2.594962 3.393124 2.670304 1.484759 2.223352 12 H 2.974614 3.596523 2.751457 2.144626 2.882327 13 H 2.836983 3.828693 2.693986 2.144212 3.022026 14 H 3.506399 4.230726 3.731356 2.147089 2.436171 15 C 2.542974 3.454989 2.774852 3.061947 3.722967 16 H 2.819530 3.795313 3.199225 2.769700 3.303948 17 H 2.762480 3.741347 2.551704 3.347344 4.221774 18 H 3.488708 4.271607 3.743865 4.078517 4.621184 19 O 2.432768 2.591864 2.649962 3.781375 4.318728 20 O 2.835058 3.127331 2.455877 4.223761 5.007383 21 H 3.600327 4.000096 3.247393 4.897538 5.685294 11 12 13 14 15 11 C 0.000000 12 H 1.098056 0.000000 13 H 1.094875 1.749792 0.000000 14 H 1.088992 1.762980 1.768360 0.000000 15 C 3.560850 4.334340 3.034234 4.254074 0.000000 16 H 3.081047 4.028507 2.573587 3.542156 1.089601 17 H 3.501890 4.085448 2.763782 4.313765 1.089201 18 H 4.619115 5.419235 4.048102 5.240135 1.090689 19 O 4.796868 5.239937 4.636134 5.693805 2.435425 20 O 4.903400 5.129362 4.579108 5.919729 2.842276 21 H 5.483988 5.788978 5.003875 6.462403 2.903289 16 17 18 19 20 16 H 0.000000 17 H 1.763607 0.000000 18 H 1.767756 1.775135 0.000000 19 O 3.370955 2.764589 2.652950 0.000000 20 O 3.855613 2.591293 3.160086 1.424965 0.000000 21 H 3.980432 2.595998 2.920241 1.869672 0.961628 21 21 H 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 -0.870322 2.139815 -1.149781 2 6 0 -0.672922 1.891129 -0.107566 3 1 0 0.255937 2.371316 0.196484 4 1 0 -1.483857 2.284242 0.504651 5 6 0 -0.551728 0.384578 0.068220 6 6 0 0.556480 -0.200966 -0.836553 7 1 0 0.298031 0.074971 -1.862935 8 1 0 0.493811 -1.288397 -0.768787 9 6 0 1.933253 0.249949 -0.501459 10 1 0 2.261978 1.224397 -0.837131 11 6 0 2.893783 -0.636089 0.203402 12 1 0 3.219726 -1.464842 -0.438981 13 1 0 2.439923 -1.101081 1.084620 14 1 0 3.786561 -0.101318 0.524139 15 6 0 -0.344867 0.017872 1.531231 16 1 0 0.573878 0.471802 1.901481 17 1 0 -0.263582 -1.060953 1.657284 18 1 0 -1.176343 0.384924 2.134161 19 8 0 -1.832554 -0.075795 -0.394726 20 8 0 -1.907607 -1.495491 -0.298006 21 1 0 -2.498443 -1.603422 0.452989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8716649 1.3229043 1.1710905 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 413.3586492297 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 = 413.3449401253 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.32D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000176 -0.000161 -0.000242 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -386.795436917 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.000012282 0.000022466 -0.000028288 2 6 0.000030020 -0.000109782 -0.000009374 3 1 0.000028070 0.000013854 0.000013232 4 1 -0.000039141 0.000003256 0.000016528 5 6 0.000081708 0.000079018 -0.000039717 6 6 0.000074141 0.000012191 0.000105157 7 1 -0.000019994 0.000001046 -0.000055494 8 1 -0.000032139 -0.000000667 0.000017905 9 6 0.000015533 -0.000076798 -0.000167887 10 1 -0.000051064 0.000090857 0.000078903 11 6 -0.000023743 -0.000024731 -0.000023250 12 1 0.000013355 -0.000013444 0.000005354 13 1 -0.000002887 -0.000003769 0.000048683 14 1 0.000047249 0.000015367 0.000001342 15 6 -0.000045106 0.000050778 0.000003803 16 1 0.000026078 -0.000012417 0.000037049 17 1 0.000030527 -0.000064941 0.000011578 18 1 -0.000020111 0.000008520 0.000003742 19 8 -0.000132540 -0.000116118 -0.000020679 20 8 0.000135352 0.000111682 -0.000116157 21 1 -0.000103026 0.000013633 0.000117568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167887 RMS 0.000059745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153921 RMS 0.000034124 Search for a local minimum. Step number 11 out of a maximum of 108 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 8 9 10 11 DE= -2.31D-06 DEPred=-1.54D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 1.0447D+00 1.8739D-01 Trust test= 1.50D+00 RLast= 6.25D-02 DXMaxT set to 6.21D-01 ITU= 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00205 0.00297 0.00349 0.00444 Eigenvalues --- 0.00709 0.00995 0.01541 0.04272 0.04571 Eigenvalues --- 0.05507 0.05584 0.05605 0.05684 0.05726 Eigenvalues --- 0.06158 0.07046 0.07233 0.07399 0.09794 Eigenvalues --- 0.13127 0.15761 0.15934 0.15975 0.15990 Eigenvalues --- 0.16000 0.16002 0.16010 0.16057 0.16085 Eigenvalues --- 0.16365 0.16419 0.17179 0.18036 0.21943 Eigenvalues --- 0.23835 0.28352 0.29520 0.30241 0.31007 Eigenvalues --- 0.32907 0.33145 0.33535 0.33689 0.34008 Eigenvalues --- 0.34094 0.34142 0.34211 0.34254 0.34289 Eigenvalues --- 0.34440 0.34545 0.35043 0.35110 0.41113 Eigenvalues --- 0.44701 0.57383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.62568180D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.23041 -2.20173 0.63622 0.23320 0.10190 Iteration 1 RMS(Cart)= 0.00971813 RMS(Int)= 0.00012165 Iteration 2 RMS(Cart)= 0.00012697 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05887 0.00003 0.00004 0.00000 0.00004 2.05891 R2 2.05781 0.00003 0.00003 -0.00002 0.00001 2.05782 R3 2.05882 0.00004 0.00002 0.00003 0.00005 2.05887 R4 2.87542 -0.00007 0.00024 -0.00022 0.00002 2.87544 R5 2.92120 0.00001 -0.00014 -0.00002 -0.00016 2.92104 R6 2.87690 0.00006 0.00023 -0.00006 0.00016 2.87706 R7 2.71672 0.00009 -0.00031 0.00013 -0.00017 2.71655 R8 2.06698 0.00006 0.00010 0.00008 0.00018 2.06716 R9 2.06234 0.00000 0.00005 -0.00003 0.00002 2.06236 R10 2.80999 -0.00002 0.00031 -0.00016 0.00015 2.81014 R11 2.04430 0.00004 -0.00004 0.00000 -0.00004 2.04426 R12 2.80579 0.00006 0.00006 -0.00004 0.00002 2.80581 R13 2.07502 0.00001 -0.00014 -0.00013 -0.00028 2.07475 R14 2.06901 0.00004 0.00046 0.00021 0.00067 2.06969 R15 2.05790 0.00005 -0.00015 -0.00005 -0.00021 2.05769 R16 2.05905 0.00003 0.00005 0.00000 0.00004 2.05909 R17 2.05829 0.00007 0.00009 -0.00003 0.00006 2.05835 R18 2.06110 0.00002 0.00004 0.00002 0.00006 2.06117 R19 2.69279 -0.00013 -0.00030 0.00014 -0.00016 2.69263 R20 1.81721 0.00015 0.00013 0.00001 0.00014 1.81735 A1 1.89757 -0.00001 0.00008 0.00002 0.00010 1.89767 A2 1.89687 -0.00001 0.00004 -0.00001 0.00003 1.89689 A3 1.92937 0.00003 -0.00010 0.00003 -0.00006 1.92931 A4 1.89536 0.00001 -0.00002 0.00001 -0.00001 1.89535 A5 1.91389 0.00000 0.00011 -0.00007 0.00004 1.91394 A6 1.93010 -0.00002 -0.00011 0.00002 -0.00009 1.93001 A7 1.94392 -0.00002 0.00009 0.00015 0.00025 1.94416 A8 1.93942 0.00001 0.00000 -0.00007 -0.00008 1.93935 A9 1.78125 0.00000 0.00013 -0.00030 -0.00017 1.78107 A10 1.95392 0.00002 -0.00043 0.00014 -0.00029 1.95363 A11 1.90597 0.00001 0.00018 -0.00003 0.00015 1.90611 A12 1.93198 -0.00002 0.00010 0.00007 0.00017 1.93215 A13 1.85904 -0.00003 0.00016 0.00002 0.00018 1.85923 A14 1.87541 -0.00002 0.00017 -0.00003 0.00014 1.87555 A15 2.00094 0.00004 0.00020 0.00006 0.00026 2.00121 A16 1.87137 0.00001 -0.00014 -0.00002 -0.00016 1.87121 A17 1.93236 -0.00001 -0.00014 -0.00002 -0.00016 1.93220 A18 1.91913 0.00002 -0.00025 -0.00003 -0.00028 1.91885 A19 2.07667 -0.00004 0.00026 0.00003 0.00028 2.07695 A20 2.12351 0.00004 -0.00081 -0.00007 -0.00088 2.12264 A21 2.08089 0.00001 0.00058 0.00031 0.00089 2.08178 A22 1.94411 0.00002 -0.00042 -0.00006 -0.00048 1.94363 A23 1.94697 0.00001 0.00017 0.00006 0.00023 1.94720 A24 1.95750 0.00000 0.00022 0.00000 0.00022 1.95772 A25 1.84769 -0.00001 -0.00061 -0.00013 -0.00073 1.84695 A26 1.87505 -0.00002 0.00113 0.00038 0.00151 1.87656 A27 1.88741 -0.00001 -0.00050 -0.00026 -0.00076 1.88664 A28 1.91853 0.00005 -0.00014 0.00003 -0.00011 1.91842 A29 1.93900 0.00000 0.00000 -0.00012 -0.00012 1.93887 A30 1.92473 -0.00002 0.00015 0.00006 0.00021 1.92494 A31 1.88639 -0.00003 -0.00008 0.00000 -0.00008 1.88631 A32 1.89100 -0.00001 0.00004 -0.00003 0.00001 1.89101 A33 1.90312 0.00001 0.00003 0.00006 0.00009 1.90321 A34 1.92209 -0.00006 0.00030 -0.00026 0.00004 1.92213 A35 1.76929 -0.00005 0.00046 -0.00046 0.00000 1.76929 D1 0.99953 0.00000 -0.00001 -0.00049 -0.00049 0.99904 D2 -3.09221 0.00002 -0.00050 -0.00024 -0.00074 -3.09295 D3 -1.03224 -0.00001 -0.00032 -0.00036 -0.00068 -1.03292 D4 -1.09242 -0.00001 -0.00011 -0.00049 -0.00061 -1.09303 D5 1.09902 0.00001 -0.00061 -0.00025 -0.00085 1.09817 D6 -3.12420 -0.00002 -0.00043 -0.00036 -0.00079 -3.12499 D7 3.10109 -0.00001 -0.00010 -0.00047 -0.00056 3.10052 D8 -0.99065 0.00001 -0.00059 -0.00022 -0.00081 -0.99147 D9 1.06931 -0.00001 -0.00041 -0.00034 -0.00075 1.06857 D10 -1.00232 0.00000 0.00028 0.00032 0.00060 -1.00172 D11 -3.00318 0.00002 0.00029 0.00034 0.00063 -3.00255 D12 1.14126 -0.00002 0.00035 0.00036 0.00071 1.14197 D13 3.09749 -0.00002 0.00054 0.00019 0.00073 3.09822 D14 1.09663 0.00000 0.00055 0.00021 0.00076 1.09739 D15 -1.04212 -0.00003 0.00061 0.00023 0.00084 -1.04128 D16 0.95169 -0.00001 0.00058 0.00002 0.00061 0.95230 D17 -1.04917 0.00001 0.00059 0.00005 0.00064 -1.04853 D18 3.09527 -0.00002 0.00066 0.00006 0.00072 3.09599 D19 -1.05984 -0.00001 -0.00026 0.00049 0.00023 -1.05961 D20 3.13621 0.00000 -0.00007 0.00055 0.00049 3.13670 D21 1.02402 0.00000 -0.00020 0.00052 0.00031 1.02433 D22 1.12601 -0.00001 -0.00047 0.00075 0.00028 1.12629 D23 -0.96112 0.00000 -0.00027 0.00081 0.00053 -0.96058 D24 -3.07331 0.00000 -0.00041 0.00077 0.00036 -3.07295 D25 -3.02618 0.00000 -0.00047 0.00086 0.00039 -3.02579 D26 1.16987 0.00001 -0.00028 0.00092 0.00064 1.17051 D27 -0.94232 0.00001 -0.00041 0.00088 0.00047 -0.94185 D28 -3.13794 0.00001 -0.00023 -0.00036 -0.00059 -3.13853 D29 1.08616 0.00003 -0.00047 -0.00037 -0.00085 1.08531 D30 -1.07266 0.00001 -0.00012 -0.00058 -0.00070 -1.07336 D31 -1.38891 0.00006 0.00423 0.00458 0.00881 -1.38010 D32 1.82300 0.00002 0.00364 0.00004 0.00368 1.82668 D33 0.71462 0.00003 0.00447 0.00465 0.00912 0.72374 D34 -2.35665 0.00000 0.00389 0.00010 0.00399 -2.35266 D35 2.77935 0.00004 0.00406 0.00459 0.00865 2.78800 D36 -0.29192 0.00000 0.00347 0.00005 0.00352 -0.28840 D37 1.21327 0.00001 -0.02303 -0.00833 -0.03136 1.18191 D38 -0.84723 0.00000 -0.02210 -0.00817 -0.03027 -0.87750 D39 -2.96755 0.00001 -0.02172 -0.00788 -0.02960 -2.99715 D40 -1.85784 -0.00002 -0.02360 -0.01287 -0.03648 -1.89431 D41 2.36485 -0.00004 -0.02267 -0.01271 -0.03539 2.32947 D42 0.24453 -0.00003 -0.02230 -0.01242 -0.03472 0.20981 D43 1.86168 0.00001 -0.00131 0.00179 0.00048 1.86216 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.044728 0.001800 NO RMS Displacement 0.009717 0.001200 NO Predicted change in Energy=-1.178813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.876683 2.080184 -1.268094 2 6 0 -0.697778 1.878042 -0.212538 3 1 0 0.217601 2.384278 0.090160 4 1 0 -1.526926 2.284038 0.365996 5 6 0 -0.559195 0.382057 0.028574 6 6 0 0.575301 -0.224442 -0.828408 7 1 0 0.334719 0.005051 -1.870548 8 1 0 0.525958 -1.308956 -0.716859 9 6 0 1.938861 0.259253 -0.484752 10 1 0 2.258788 1.227095 -0.846929 11 6 0 2.897011 -0.586050 0.271524 12 1 0 3.221913 -1.450920 -0.321641 13 1 0 2.441033 -0.999552 1.177410 14 1 0 3.789558 -0.034869 0.563454 15 6 0 -0.376977 0.079741 1.509564 16 1 0 0.527557 0.562490 1.878413 17 1 0 -0.282752 -0.991591 1.682187 18 1 0 -1.225639 0.458933 2.080232 19 8 0 -1.823774 -0.115799 -0.439926 20 8 0 -1.880943 -1.531203 -0.286161 21 1 0 -2.485645 -1.616985 0.456703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089526 0.000000 3 H 1.770532 1.088954 0.000000 4 H 1.770487 1.089505 1.769041 0.000000 5 C 2.160042 1.521615 2.148509 2.160530 0.000000 6 C 2.759145 2.533864 2.788752 3.484025 1.545749 7 H 2.477221 2.706131 3.085257 3.696165 2.132576 8 H 3.709115 3.450917 3.792933 4.277443 2.143071 9 C 3.443357 3.105873 2.794457 4.103073 2.553207 10 H 3.276632 3.093132 2.526589 4.113386 3.069466 11 C 4.870318 4.385040 4.004370 5.274235 3.597446 12 H 5.492082 5.143721 4.889194 6.080644 4.216542 13 H 5.145144 4.479357 4.192382 5.213929 3.497147 14 H 5.440756 4.939391 4.339949 5.803562 4.401315 15 C 3.459316 2.510465 2.771123 2.736614 1.522475 16 H 3.765076 2.757572 2.571543 3.077667 2.153019 17 H 4.300316 3.463672 3.765819 3.743003 2.167433 18 H 3.736511 2.747599 3.122544 2.521981 2.158555 19 O 2.530847 2.301081 3.270870 2.548892 1.437537 20 O 3.874900 3.609467 4.458307 3.886734 2.346623 21 H 4.385515 3.982407 4.842726 4.018128 2.809034 6 7 8 9 10 6 C 0.000000 7 H 1.093893 0.000000 8 H 1.091352 1.759030 0.000000 9 C 1.487063 2.135023 2.123546 0.000000 10 H 2.222933 2.498645 3.074276 1.081778 0.000000 11 C 2.594407 3.391639 2.668593 1.484770 2.223907 12 H 2.960678 3.585366 2.728465 2.144183 2.894012 13 H 2.846939 3.838728 2.711365 2.144656 3.014817 14 H 3.507801 4.226331 3.730092 2.147166 2.434131 15 C 2.542729 3.455032 2.775019 3.061475 3.717087 16 H 2.819295 3.795080 3.199649 2.769166 3.296415 17 H 2.761858 3.741189 2.551501 3.346013 4.216447 18 H 3.488634 4.271930 3.743961 4.078367 4.615146 19 O 2.432752 2.592369 2.649822 3.781547 4.316981 20 O 2.834571 3.127222 2.455212 4.223278 5.006001 21 H 3.600011 4.000194 3.246827 4.897230 5.683123 11 12 13 14 15 11 C 0.000000 12 H 1.097910 0.000000 13 H 1.095231 1.749475 0.000000 14 H 1.088882 1.763750 1.768072 0.000000 15 C 3.563007 4.318361 3.035849 4.274141 0.000000 16 H 3.084729 4.019156 2.567639 3.567437 1.089623 17 H 3.502189 4.063125 2.770175 4.330195 1.089233 18 H 4.621651 5.403448 4.048055 5.262762 1.090722 19 O 4.797198 5.220680 4.646006 5.702878 2.435563 20 O 4.902364 5.103611 4.593928 5.925829 2.842830 21 H 5.483622 5.762778 5.017250 6.472454 2.904113 16 17 18 19 20 16 H 0.000000 17 H 1.763597 0.000000 18 H 1.767810 1.775245 0.000000 19 O 3.370984 2.764982 2.653164 0.000000 20 O 3.856139 2.592256 3.160677 1.424879 0.000000 21 H 3.981301 2.597242 2.921112 1.869646 0.961702 21 21 H 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 -0.872359 2.137909 -1.152547 2 6 0 -0.675570 1.890832 -0.109813 3 1 0 0.252237 2.372816 0.194631 4 1 0 -1.487748 2.283383 0.501164 5 6 0 -0.552308 0.384666 0.067900 6 6 0 0.557008 -0.200735 -0.835462 7 1 0 0.299187 0.073898 -1.862451 8 1 0 0.495363 -1.288179 -0.766802 9 6 0 1.933370 0.251434 -0.500009 10 1 0 2.259063 1.229090 -0.829182 11 6 0 2.894737 -0.635859 0.202150 12 1 0 3.196390 -1.479939 -0.431837 13 1 0 2.451069 -1.080048 1.099583 14 1 0 3.800109 -0.108246 0.498109 15 6 0 -0.345230 0.020186 1.531527 16 1 0 0.572715 0.476154 1.901324 17 1 0 -0.261977 -1.058371 1.658849 18 1 0 -1.177428 0.386522 2.133955 19 8 0 -1.832347 -0.077824 -0.394828 20 8 0 -1.905414 -1.497475 -0.297192 21 1 0 -2.496570 -1.605751 0.453596 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8707316 1.3231048 1.1708381 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 413.3523620635 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 = 413.3386525534 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.33D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000617 -0.000078 -0.000295 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -386.795439841 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.000008857 0.000029257 -0.000011613 2 6 0.000041442 -0.000106514 -0.000017604 3 1 0.000014781 0.000021078 0.000006744 4 1 -0.000021742 0.000000822 0.000007722 5 6 0.000118385 0.000104118 0.000012460 6 6 0.000099839 0.000041259 0.000098764 7 1 -0.000027162 0.000008626 -0.000029557 8 1 -0.000032489 0.000022123 0.000015594 9 6 -0.000002520 -0.000154441 -0.000222417 10 1 -0.000056513 0.000084438 0.000091125 11 6 -0.000048863 -0.000024850 0.000004668 12 1 0.000026432 0.000018870 0.000014245 13 1 0.000009136 0.000004888 0.000028216 14 1 0.000045473 0.000010722 0.000002144 15 6 -0.000051451 0.000025053 -0.000015076 16 1 0.000009107 -0.000011305 0.000037629 17 1 0.000021801 -0.000048898 0.000015910 18 1 -0.000004640 0.000001347 -0.000017958 19 8 -0.000156021 -0.000095426 -0.000044552 20 8 0.000076593 0.000053160 -0.000037384 21 1 -0.000052730 0.000015671 0.000060940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222417 RMS 0.000059865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132964 RMS 0.000033751 Search for a local minimum. Step number 12 out of a maximum of 108 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 2 3 4 5 6 7 8 9 10 11 12 DE= -2.92D-06 DEPred=-1.18D-06 R= 2.48D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 1.0447D+00 2.4848D-01 Trust test= 2.48D+00 RLast= 8.28D-02 DXMaxT set to 6.21D-01 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00176 0.00297 0.00350 0.00428 Eigenvalues --- 0.00707 0.01021 0.01618 0.04267 0.04605 Eigenvalues --- 0.05510 0.05582 0.05609 0.05680 0.05741 Eigenvalues --- 0.06175 0.07053 0.07269 0.07411 0.09850 Eigenvalues --- 0.13128 0.15748 0.15938 0.15970 0.15990 Eigenvalues --- 0.16000 0.16002 0.16004 0.16074 0.16110 Eigenvalues --- 0.16364 0.16420 0.17119 0.18483 0.22378 Eigenvalues --- 0.24572 0.28020 0.29210 0.30049 0.31202 Eigenvalues --- 0.32929 0.33201 0.33477 0.33692 0.33932 Eigenvalues --- 0.34097 0.34158 0.34201 0.34225 0.34266 Eigenvalues --- 0.34415 0.34738 0.35090 0.36549 0.41062 Eigenvalues --- 0.44548 0.55324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.99868871D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.84027 -2.65058 -0.27087 1.34246 -0.26128 Iteration 1 RMS(Cart)= 0.01200897 RMS(Int)= 0.00017960 Iteration 2 RMS(Cart)= 0.00018552 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05891 0.00002 0.00010 -0.00005 0.00005 2.05895 R2 2.05782 0.00002 0.00005 -0.00001 0.00003 2.05786 R3 2.05887 0.00002 0.00014 -0.00008 0.00006 2.05893 R4 2.87544 -0.00005 -0.00026 0.00020 -0.00006 2.87538 R5 2.92104 0.00000 -0.00018 -0.00010 -0.00028 2.92076 R6 2.87706 0.00002 0.00024 -0.00012 0.00012 2.87718 R7 2.71655 0.00013 0.00013 0.00005 0.00018 2.71673 R8 2.06716 0.00004 0.00038 -0.00011 0.00028 2.06744 R9 2.06236 -0.00002 -0.00004 -0.00002 -0.00006 2.06230 R10 2.81014 -0.00006 -0.00004 -0.00010 -0.00015 2.81000 R11 2.04426 0.00003 0.00004 -0.00006 -0.00002 2.04424 R12 2.80581 0.00004 0.00005 0.00001 0.00006 2.80587 R13 2.07475 -0.00001 -0.00030 -0.00023 -0.00053 2.07422 R14 2.06969 0.00002 0.00083 0.00008 0.00091 2.07060 R15 2.05769 0.00004 -0.00011 -0.00006 -0.00017 2.05752 R16 2.05909 0.00001 0.00011 -0.00006 0.00006 2.05915 R17 2.05835 0.00005 0.00016 -0.00003 0.00013 2.05848 R18 2.06117 -0.00001 0.00010 -0.00009 0.00001 2.06118 R19 2.69263 -0.00007 -0.00027 0.00011 -0.00016 2.69247 R20 1.81735 0.00008 0.00030 -0.00014 0.00016 1.81751 A1 1.89767 -0.00002 0.00014 -0.00011 0.00003 1.89770 A2 1.89689 -0.00001 -0.00007 -0.00005 -0.00012 1.89677 A3 1.92931 0.00004 0.00011 0.00008 0.00019 1.92949 A4 1.89535 0.00000 -0.00003 -0.00014 -0.00017 1.89518 A5 1.91394 0.00001 0.00008 0.00029 0.00037 1.91431 A6 1.93001 -0.00002 -0.00022 -0.00008 -0.00030 1.92970 A7 1.94416 -0.00004 0.00040 0.00004 0.00044 1.94461 A8 1.93935 0.00002 -0.00005 0.00017 0.00012 1.93946 A9 1.78107 0.00002 -0.00039 0.00039 -0.00001 1.78107 A10 1.95363 0.00004 -0.00031 0.00007 -0.00025 1.95338 A11 1.90611 0.00001 0.00032 -0.00033 -0.00001 1.90610 A12 1.93215 -0.00005 0.00005 -0.00033 -0.00027 1.93187 A13 1.85923 -0.00004 0.00013 -0.00036 -0.00022 1.85900 A14 1.87555 -0.00002 0.00011 0.00011 0.00022 1.87577 A15 2.00121 0.00004 0.00019 0.00015 0.00034 2.00155 A16 1.87121 0.00001 -0.00021 0.00000 -0.00021 1.87100 A17 1.93220 -0.00001 -0.00013 0.00000 -0.00013 1.93207 A18 1.91885 0.00002 -0.00011 0.00008 -0.00003 1.91882 A19 2.07695 -0.00007 0.00020 -0.00006 0.00009 2.07705 A20 2.12264 0.00009 -0.00071 0.00031 -0.00045 2.12218 A21 2.08178 -0.00002 0.00116 0.00005 0.00116 2.08294 A22 1.94363 0.00003 -0.00026 -0.00009 -0.00035 1.94328 A23 1.94720 0.00002 0.00010 0.00031 0.00041 1.94761 A24 1.95772 0.00000 0.00018 -0.00002 0.00016 1.95788 A25 1.84695 0.00000 -0.00062 -0.00010 -0.00071 1.84624 A26 1.87656 -0.00003 0.00145 0.00020 0.00165 1.87821 A27 1.88664 -0.00001 -0.00087 -0.00031 -0.00119 1.88546 A28 1.91842 0.00006 0.00007 0.00003 0.00010 1.91853 A29 1.93887 0.00001 -0.00030 0.00025 -0.00005 1.93882 A30 1.92494 -0.00004 0.00028 -0.00025 0.00003 1.92497 A31 1.88631 -0.00003 -0.00030 0.00012 -0.00019 1.88612 A32 1.89101 -0.00001 0.00009 -0.00011 -0.00002 1.89099 A33 1.90321 0.00001 0.00016 -0.00004 0.00013 1.90334 A34 1.92213 -0.00007 -0.00018 0.00005 -0.00013 1.92200 A35 1.76929 -0.00004 -0.00037 0.00042 0.00005 1.76934 D1 0.99904 -0.00001 -0.00157 0.00001 -0.00156 0.99748 D2 -3.09295 0.00003 -0.00172 0.00026 -0.00146 -3.09441 D3 -1.03292 -0.00001 -0.00189 0.00016 -0.00173 -1.03465 D4 -1.09303 -0.00002 -0.00186 -0.00009 -0.00195 -1.09498 D5 1.09817 0.00002 -0.00201 0.00016 -0.00185 1.09632 D6 -3.12499 -0.00002 -0.00219 0.00007 -0.00212 -3.12711 D7 3.10052 -0.00001 -0.00173 -0.00005 -0.00178 3.09874 D8 -0.99147 0.00002 -0.00188 0.00019 -0.00169 -0.99315 D9 1.06857 -0.00002 -0.00206 0.00010 -0.00196 1.06661 D10 -1.00172 0.00000 -0.00145 0.00186 0.00041 -1.00131 D11 -3.00255 0.00002 -0.00132 0.00198 0.00066 -3.00189 D12 1.14197 -0.00002 -0.00139 0.00169 0.00030 1.14227 D13 3.09822 -0.00002 -0.00145 0.00156 0.00011 3.09833 D14 1.09739 0.00000 -0.00132 0.00167 0.00035 1.09774 D15 -1.04128 -0.00004 -0.00139 0.00139 -0.00001 -1.04128 D16 0.95230 0.00000 -0.00153 0.00216 0.00063 0.95293 D17 -1.04853 0.00002 -0.00140 0.00228 0.00088 -1.04765 D18 3.09599 -0.00002 -0.00147 0.00199 0.00052 3.09651 D19 -1.05961 0.00001 -0.00028 0.00093 0.00065 -1.05895 D20 3.13670 0.00000 0.00025 0.00061 0.00085 3.13755 D21 1.02433 0.00001 0.00005 0.00066 0.00071 1.02504 D22 1.12629 0.00000 -0.00003 0.00117 0.00114 1.12743 D23 -0.96058 -0.00001 0.00050 0.00084 0.00134 -0.95924 D24 -3.07295 0.00000 0.00030 0.00089 0.00120 -3.07175 D25 -3.02579 0.00000 0.00020 0.00056 0.00075 -3.02504 D26 1.17051 0.00000 0.00072 0.00023 0.00095 1.17147 D27 -0.94185 0.00001 0.00053 0.00028 0.00081 -0.94104 D28 -3.13853 0.00001 0.00052 0.00031 0.00082 -3.13771 D29 1.08531 0.00005 0.00012 0.00020 0.00033 1.08564 D30 -1.07336 0.00002 0.00027 0.00057 0.00083 -1.07253 D31 -1.38010 0.00006 0.01595 0.00428 0.02023 -1.35988 D32 1.82668 0.00001 0.00481 -0.00108 0.00374 1.83042 D33 0.72374 0.00003 0.01616 0.00392 0.02008 0.74382 D34 -2.35266 -0.00002 0.00503 -0.00144 0.00359 -2.34907 D35 2.78800 0.00005 0.01575 0.00397 0.01971 2.80771 D36 -0.28840 -0.00001 0.00461 -0.00139 0.00323 -0.28518 D37 1.18191 0.00004 -0.03126 -0.00538 -0.03664 1.14527 D38 -0.87750 0.00001 -0.03038 -0.00540 -0.03578 -0.91328 D39 -2.99715 0.00002 -0.02945 -0.00520 -0.03465 -3.03181 D40 -1.89431 -0.00001 -0.04239 -0.01075 -0.05314 -1.94745 D41 2.32947 -0.00004 -0.04151 -0.01078 -0.05229 2.27718 D42 0.20981 -0.00003 -0.04058 -0.01058 -0.05116 0.15865 D43 1.86216 0.00000 0.00079 -0.00039 0.00041 1.86256 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.055876 0.001800 NO RMS Displacement 0.012008 0.001200 NO Predicted change in Energy=-1.095043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.875238 2.080769 -1.268761 2 6 0 -0.698766 1.877952 -0.212900 3 1 0 0.214909 2.385538 0.092737 4 1 0 -1.530126 2.282201 0.363741 5 6 0 -0.558933 0.382012 0.027579 6 6 0 0.576809 -0.223469 -0.828203 7 1 0 0.337211 0.006613 -1.870593 8 1 0 0.527845 -1.308070 -0.717642 9 6 0 1.939828 0.260446 -0.483046 10 1 0 2.253026 1.236546 -0.828528 11 6 0 2.898702 -0.587164 0.269789 12 1 0 3.195375 -1.468805 -0.312865 13 1 0 2.454652 -0.975736 1.193052 14 1 0 3.805955 -0.046226 0.533886 15 6 0 -0.378051 0.078919 1.508637 16 1 0 0.525236 0.562859 1.879071 17 1 0 -0.282079 -0.992443 1.680541 18 1 0 -1.228063 0.456248 2.078544 19 8 0 -1.822709 -0.116866 -0.442285 20 8 0 -1.878892 -1.532190 -0.288210 21 1 0 -2.484705 -1.618336 0.453816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089550 0.000000 3 H 1.770587 1.088972 0.000000 4 H 1.770457 1.089537 1.768974 0.000000 5 C 2.160167 1.521585 2.148766 2.160310 0.000000 6 C 2.758994 2.534099 2.790345 3.484005 1.545600 7 H 2.476763 2.706123 3.086893 3.695605 2.132382 8 H 3.708990 3.451098 3.794389 4.277228 2.143086 9 C 3.443185 3.106684 2.796943 4.104281 2.553296 10 H 3.269947 3.082771 2.514525 4.102090 3.061088 11 C 4.871100 4.387660 4.008871 5.277935 3.599056 12 H 5.484806 5.135670 4.889136 6.071095 4.199553 13 H 5.146933 4.479317 4.186324 5.213479 3.504783 14 H 5.448597 4.955064 4.359324 5.824455 4.414972 15 C 3.459557 2.510591 2.770716 2.737245 1.522536 16 H 3.764867 2.757533 2.570885 3.078453 2.153172 17 H 4.300564 3.463800 3.765485 3.743645 2.167500 18 H 3.737379 2.748110 3.122140 2.523072 2.158635 19 O 2.531870 2.301122 3.271110 2.547706 1.437631 20 O 3.875858 3.609353 4.458443 3.885390 2.346525 21 H 4.386461 3.982225 4.842448 4.016656 2.809211 6 7 8 9 10 6 C 0.000000 7 H 1.094040 0.000000 8 H 1.091320 1.758986 0.000000 9 C 1.486986 2.134971 2.123434 0.000000 10 H 2.222914 2.503794 3.076299 1.081768 0.000000 11 C 2.594040 3.390434 2.667524 1.484803 2.224660 12 H 2.945050 3.573860 2.702849 2.143750 2.910816 13 H 2.859663 3.851557 2.733822 2.145343 3.003603 14 H 3.509142 4.220959 3.728883 2.147237 2.431720 15 C 2.542443 3.454855 2.775015 3.061424 3.704728 16 H 2.819628 3.795358 3.200515 2.769859 3.281799 17 H 2.760943 3.740613 2.550859 3.344804 4.206017 18 H 3.488374 4.271760 3.743620 4.078678 4.601947 19 O 2.432690 2.592405 2.649508 3.781628 4.311905 20 O 2.834573 3.127772 2.455000 4.223047 5.003057 21 H 3.600291 4.000818 3.247159 4.897349 5.678103 11 12 13 14 15 11 C 0.000000 12 H 1.097630 0.000000 13 H 1.095712 1.749164 0.000000 14 H 1.088792 1.764518 1.767628 0.000000 15 C 3.565883 4.299150 3.039095 4.297872 0.000000 16 H 3.089609 4.007728 2.561356 3.597725 1.089654 17 H 3.503119 4.036493 2.779860 4.349961 1.089302 18 H 4.624986 5.384373 4.049329 5.289592 1.090730 19 O 4.797911 5.198620 4.659163 5.713121 2.435459 20 O 4.902023 5.074722 4.613391 5.933077 2.841980 21 H 5.484364 5.733539 5.035539 6.484623 2.903672 16 17 18 19 20 16 H 0.000000 17 H 1.763558 0.000000 18 H 1.767827 1.775387 0.000000 19 O 3.370988 2.765242 2.652666 0.000000 20 O 3.855666 2.591740 3.158953 1.424793 0.000000 21 H 3.981043 2.597721 2.919381 1.869665 0.961787 21 21 H 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 -0.872445 2.137208 -1.154548 2 6 0 -0.677539 1.890690 -0.111303 3 1 0 0.248680 2.374474 0.195179 4 1 0 -1.491784 2.282104 0.497705 5 6 0 -0.552622 0.384806 0.067386 6 6 0 0.557676 -0.200410 -0.834634 7 1 0 0.300289 0.073598 -1.862056 8 1 0 0.496662 -1.287842 -0.765722 9 6 0 1.933590 0.252606 -0.498829 10 1 0 2.252626 1.237639 -0.812115 11 6 0 2.896113 -0.635862 0.200323 12 1 0 3.169419 -1.497410 -0.422436 13 1 0 2.465574 -1.055066 1.116560 14 1 0 3.815518 -0.117035 0.466747 15 6 0 -0.346107 0.021255 1.531387 16 1 0 0.570713 0.478983 1.901888 17 1 0 -0.260823 -1.057165 1.659125 18 1 0 -1.179488 0.386269 2.132995 19 8 0 -1.832017 -0.079464 -0.395629 20 8 0 -1.903729 -1.498964 -0.296071 21 1 0 -2.495635 -1.606845 0.454292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8703122 1.3232327 1.1704779 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 413.3494397386 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 = 413.3357272427 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.34D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000403 -0.000065 -0.000231 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -386.795443463 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.000002756 0.000015525 0.000002430 2 6 0.000011520 -0.000074022 -0.000009869 3 1 -0.000006314 0.000005817 -0.000001315 4 1 -0.000001033 0.000003638 0.000002302 5 6 0.000100049 0.000038313 0.000082586 6 6 0.000081257 0.000065229 0.000022689 7 1 -0.000014143 0.000005064 -0.000009154 8 1 -0.000015583 0.000030973 0.000008889 9 6 -0.000018841 -0.000173484 -0.000160292 10 1 -0.000024726 0.000045874 0.000063027 11 6 -0.000052111 -0.000010526 0.000025166 12 1 0.000027558 0.000033550 0.000009421 13 1 0.000016868 0.000013761 -0.000000145 14 1 0.000030978 0.000007533 -0.000000632 15 6 -0.000014436 0.000009085 -0.000007369 16 1 -0.000008827 -0.000001854 0.000027343 17 1 0.000006257 0.000002457 0.000006040 18 1 0.000002214 -0.000000858 -0.000014247 19 8 -0.000130499 -0.000039201 -0.000050284 20 8 0.000008485 -0.000004207 0.000007936 21 1 0.000004082 0.000027334 -0.000004522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173484 RMS 0.000045526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125237 RMS 0.000027193 Search for a local minimum. Step number 13 out of a maximum of 108 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 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.62D-06 DEPred=-1.10D-06 R= 3.31D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 1.0447D+00 3.4582D-01 Trust test= 3.31D+00 RLast= 1.15D-01 DXMaxT set to 6.21D-01 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00165 0.00296 0.00350 0.00420 Eigenvalues --- 0.00718 0.00878 0.01427 0.04237 0.04576 Eigenvalues --- 0.05534 0.05582 0.05608 0.05679 0.05749 Eigenvalues --- 0.06262 0.07063 0.07284 0.07372 0.09792 Eigenvalues --- 0.13131 0.15824 0.15954 0.15973 0.15991 Eigenvalues --- 0.16001 0.16003 0.16015 0.16079 0.16127 Eigenvalues --- 0.16347 0.16466 0.17053 0.18351 0.22398 Eigenvalues --- 0.24988 0.28102 0.29168 0.29965 0.31292 Eigenvalues --- 0.32833 0.33113 0.33477 0.33736 0.33940 Eigenvalues --- 0.34100 0.34168 0.34198 0.34219 0.34286 Eigenvalues --- 0.34422 0.34855 0.35204 0.36978 0.39471 Eigenvalues --- 0.44624 0.55809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.94224239D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.92888 -1.32977 -0.11832 1.40458 -0.88537 Iteration 1 RMS(Cart)= 0.00613306 RMS(Int)= 0.00004849 Iteration 2 RMS(Cart)= 0.00005024 RMS(Int)= 0.00000979 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05895 0.00000 0.00002 -0.00001 0.00001 2.05896 R2 2.05786 0.00000 0.00002 -0.00004 -0.00002 2.05784 R3 2.05893 0.00000 0.00004 -0.00001 0.00003 2.05896 R4 2.87538 -0.00005 -0.00014 -0.00006 -0.00020 2.87518 R5 2.92076 0.00004 -0.00014 0.00021 0.00007 2.92083 R6 2.87718 0.00001 0.00000 0.00005 0.00004 2.87722 R7 2.71673 0.00013 0.00031 0.00018 0.00049 2.71721 R8 2.06744 0.00001 0.00016 -0.00001 0.00016 2.06759 R9 2.06230 -0.00003 -0.00006 -0.00006 -0.00012 2.06218 R10 2.81000 -0.00006 -0.00026 -0.00005 -0.00032 2.80968 R11 2.04424 0.00001 0.00002 0.00000 0.00002 2.04427 R12 2.80587 0.00001 0.00005 -0.00004 0.00001 2.80588 R13 2.07422 -0.00002 -0.00032 -0.00008 -0.00040 2.07382 R14 2.07060 -0.00001 0.00042 0.00002 0.00044 2.07104 R15 2.05752 0.00003 -0.00001 0.00002 0.00001 2.05753 R16 2.05915 0.00000 0.00003 0.00000 0.00003 2.05918 R17 2.05848 0.00000 0.00008 -0.00010 -0.00002 2.05846 R18 2.06118 -0.00001 -0.00001 0.00001 0.00000 2.06118 R19 2.69247 -0.00002 -0.00006 -0.00008 -0.00014 2.69233 R20 1.81751 -0.00001 0.00009 -0.00007 0.00001 1.81753 A1 1.89770 -0.00001 -0.00002 -0.00002 -0.00005 1.89766 A2 1.89677 -0.00001 -0.00013 0.00004 -0.00009 1.89668 A3 1.92949 0.00002 0.00022 -0.00003 0.00019 1.92968 A4 1.89518 -0.00001 -0.00015 -0.00004 -0.00019 1.89499 A5 1.91431 0.00001 0.00030 -0.00005 0.00025 1.91456 A6 1.92970 0.00000 -0.00023 0.00011 -0.00012 1.92958 A7 1.94461 -0.00003 0.00034 -0.00022 0.00012 1.94473 A8 1.93946 -0.00001 0.00014 -0.00022 -0.00008 1.93938 A9 1.78107 0.00000 -0.00001 -0.00031 -0.00032 1.78075 A10 1.95338 0.00005 0.00002 0.00032 0.00033 1.95371 A11 1.90610 0.00000 -0.00018 0.00004 -0.00013 1.90597 A12 1.93187 -0.00002 -0.00033 0.00034 0.00001 1.93189 A13 1.85900 -0.00003 -0.00035 0.00009 -0.00027 1.85874 A14 1.87577 -0.00002 0.00013 -0.00017 -0.00004 1.87573 A15 2.00155 0.00005 0.00017 0.00021 0.00037 2.00192 A16 1.87100 0.00001 -0.00012 0.00003 -0.00009 1.87090 A17 1.93207 -0.00001 -0.00003 -0.00001 -0.00004 1.93203 A18 1.91882 0.00000 0.00018 -0.00015 0.00003 1.91885 A19 2.07705 -0.00006 -0.00012 0.00001 -0.00017 2.07688 A20 2.12218 0.00011 0.00020 0.00029 0.00044 2.12262 A21 2.08294 -0.00005 0.00051 -0.00019 0.00027 2.08321 A22 1.94328 0.00002 0.00003 -0.00007 -0.00004 1.94324 A23 1.94761 0.00001 0.00023 0.00016 0.00039 1.94800 A24 1.95788 -0.00001 -0.00002 -0.00007 -0.00009 1.95779 A25 1.84624 0.00001 -0.00016 0.00005 -0.00011 1.84613 A26 1.87821 -0.00003 0.00052 0.00007 0.00059 1.87880 A27 1.88546 -0.00001 -0.00062 -0.00014 -0.00076 1.88470 A28 1.91853 0.00004 0.00017 0.00015 0.00032 1.91885 A29 1.93882 0.00001 -0.00001 0.00008 0.00006 1.93888 A30 1.92497 -0.00003 -0.00007 -0.00013 -0.00020 1.92477 A31 1.88612 -0.00002 -0.00014 0.00006 -0.00008 1.88604 A32 1.89099 -0.00001 -0.00004 -0.00012 -0.00016 1.89083 A33 1.90334 0.00000 0.00008 -0.00004 0.00004 1.90338 A34 1.92200 -0.00002 -0.00021 0.00018 -0.00003 1.92197 A35 1.76934 -0.00005 -0.00006 -0.00022 -0.00027 1.76907 D1 0.99748 -0.00002 -0.00145 0.00074 -0.00072 0.99677 D2 -3.09441 0.00002 -0.00107 0.00082 -0.00025 -3.09466 D3 -1.03465 0.00000 -0.00139 0.00095 -0.00044 -1.03509 D4 -1.09498 -0.00002 -0.00176 0.00082 -0.00094 -1.09592 D5 1.09632 0.00002 -0.00137 0.00090 -0.00047 1.09584 D6 -3.12711 0.00000 -0.00170 0.00103 -0.00067 -3.12777 D7 3.09874 -0.00001 -0.00162 0.00084 -0.00079 3.09795 D8 -0.99315 0.00002 -0.00124 0.00092 -0.00032 -0.99347 D9 1.06661 0.00000 -0.00156 0.00105 -0.00051 1.06610 D10 -1.00131 0.00000 0.00029 0.00024 0.00053 -1.00078 D11 -3.00189 0.00001 0.00055 0.00024 0.00078 -3.00111 D12 1.14227 -0.00001 0.00010 0.00042 0.00052 1.14279 D13 3.09833 -0.00001 -0.00016 0.00045 0.00028 3.09861 D14 1.09774 0.00001 0.00009 0.00045 0.00054 1.09829 D15 -1.04128 -0.00001 -0.00035 0.00063 0.00028 -1.04100 D16 0.95293 -0.00001 0.00037 -0.00023 0.00014 0.95307 D17 -1.04765 0.00000 0.00062 -0.00023 0.00039 -1.04726 D18 3.09651 -0.00002 0.00018 -0.00004 0.00013 3.09664 D19 -1.05895 0.00001 0.00049 0.00100 0.00150 -1.05746 D20 3.13755 0.00000 0.00056 0.00078 0.00135 3.13890 D21 1.02504 0.00000 0.00051 0.00087 0.00138 1.02642 D22 1.12743 0.00000 0.00106 0.00079 0.00185 1.12928 D23 -0.95924 -0.00001 0.00113 0.00057 0.00170 -0.95754 D24 -3.07175 0.00000 0.00108 0.00066 0.00173 -3.07002 D25 -3.02504 0.00002 0.00061 0.00131 0.00192 -3.02312 D26 1.17147 0.00001 0.00068 0.00109 0.00177 1.17324 D27 -0.94104 0.00001 0.00063 0.00118 0.00181 -0.93924 D28 -3.13771 0.00001 0.00060 0.00005 0.00065 -3.13706 D29 1.08564 0.00004 0.00029 0.00044 0.00073 1.08637 D30 -1.07253 0.00000 0.00061 -0.00022 0.00039 -1.07214 D31 -1.35988 0.00004 0.01443 -0.00013 0.01430 -1.34558 D32 1.83042 -0.00001 0.00172 -0.00287 -0.00115 1.82927 D33 0.74382 0.00002 0.01407 0.00012 0.01419 0.75800 D34 -2.34907 -0.00002 0.00135 -0.00262 -0.00127 -2.35034 D35 2.80771 0.00003 0.01401 0.00006 0.01407 2.82178 D36 -0.28518 -0.00001 0.00130 -0.00268 -0.00139 -0.28656 D37 1.14527 0.00004 -0.01325 -0.00291 -0.01617 1.12911 D38 -0.91328 0.00001 -0.01323 -0.00304 -0.01626 -0.92954 D39 -3.03181 0.00002 -0.01258 -0.00292 -0.01550 -3.04730 D40 -1.94745 0.00000 -0.02599 -0.00567 -0.03166 -1.97912 D41 2.27718 -0.00003 -0.02596 -0.00579 -0.03176 2.24542 D42 0.15865 -0.00002 -0.02531 -0.00568 -0.03100 0.12766 D43 1.86256 0.00000 0.00109 -0.00178 -0.00069 1.86188 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.027043 0.001800 NO RMS Displacement 0.006133 0.001200 NO Predicted change in Energy=-6.819274D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.874724 2.080953 -1.268812 2 6 0 -0.698735 1.877555 -0.212975 3 1 0 0.214355 2.385658 0.093512 4 1 0 -1.530661 2.281079 0.363386 5 6 0 -0.558414 0.381676 0.026926 6 6 0 0.577369 -0.223334 -0.829199 7 1 0 0.337601 0.007618 -1.871446 8 1 0 0.528117 -1.307953 -0.719554 9 6 0 1.940460 0.259875 -0.484060 10 1 0 2.248913 1.241608 -0.817685 11 6 0 2.899157 -0.587499 0.269275 12 1 0 3.182963 -1.477780 -0.306210 13 1 0 2.460757 -0.962349 1.201150 14 1 0 3.812998 -0.051104 0.519575 15 6 0 -0.377870 0.078169 1.507964 16 1 0 0.524250 0.563465 1.879511 17 1 0 -0.280172 -0.993091 1.679473 18 1 0 -1.228955 0.453818 2.077376 19 8 0 -1.822319 -0.117125 -0.443460 20 8 0 -1.878741 -1.532357 -0.289311 21 1 0 -2.484366 -1.618087 0.452925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089557 0.000000 3 H 1.770554 1.088961 0.000000 4 H 1.770416 1.089553 1.768856 0.000000 5 C 2.160215 1.521478 2.148848 2.160139 0.000000 6 C 2.758908 2.534148 2.791059 3.483982 1.545636 7 H 2.476211 2.705769 3.087284 3.695065 2.132271 8 H 3.708683 3.450978 3.795034 4.276970 2.143042 9 C 3.443460 3.107366 2.798567 4.105132 2.553490 10 H 3.265749 3.075504 2.505704 4.093972 3.055148 11 C 4.871193 4.387924 4.009827 5.278341 3.599004 12 H 5.482335 5.131719 4.888615 6.065940 4.191236 13 H 5.146633 4.477410 4.181188 5.210863 3.507221 14 H 5.451489 4.961057 4.366872 5.832509 4.420322 15 C 3.459551 2.510453 2.770543 2.737115 1.522559 16 H 3.764550 2.756995 2.570256 3.077579 2.153435 17 H 4.300654 3.463692 3.765073 3.743794 2.167560 18 H 3.737649 2.748430 3.122638 2.523425 2.158513 19 O 2.531934 2.300937 3.271132 2.547047 1.437888 20 O 3.876014 3.609119 4.458525 3.884516 2.346655 21 H 4.386140 3.981383 4.841720 4.015105 2.808882 6 7 8 9 10 6 C 0.000000 7 H 1.094123 0.000000 8 H 1.091259 1.758942 0.000000 9 C 1.486818 2.134861 2.123265 0.000000 10 H 2.222666 2.507241 3.077503 1.081780 0.000000 11 C 2.594217 3.390932 2.668082 1.484809 2.224844 12 H 2.938753 3.571058 2.692192 2.143570 2.920467 13 H 2.866289 3.858689 2.746569 2.145805 2.996332 14 H 3.509723 4.218865 3.729015 2.147183 2.430171 15 C 2.542777 3.455038 2.775604 3.061997 3.696244 16 H 2.821167 3.796509 3.202711 2.772054 3.272492 17 H 2.760677 3.740600 2.551039 3.343950 4.198326 18 H 3.488484 4.271579 3.743522 4.079676 4.593207 19 O 2.432813 2.592289 2.649311 3.781836 4.308263 20 O 2.835048 3.128393 2.455286 4.223306 5.001158 21 H 3.600472 4.001139 3.247452 4.897322 5.674172 11 12 13 14 15 11 C 0.000000 12 H 1.097419 0.000000 13 H 1.095947 1.749110 0.000000 14 H 1.088796 1.764730 1.767334 0.000000 15 C 3.566001 4.288558 3.038851 4.307783 0.000000 16 H 3.091562 4.001601 2.557018 3.611507 1.089670 17 H 3.501613 4.021338 2.782522 4.357378 1.089292 18 H 4.625460 5.373786 4.048120 5.301225 1.090729 19 O 4.798080 5.188744 4.665178 5.717394 2.435699 20 O 4.902354 5.062026 4.623594 5.936691 2.841937 21 H 5.484355 5.719667 5.044212 6.489736 2.903053 16 17 18 19 20 16 H 0.000000 17 H 1.763512 0.000000 18 H 1.767739 1.775405 0.000000 19 O 3.371318 2.766293 2.651919 0.000000 20 O 3.856245 2.592748 3.157265 1.424720 0.000000 21 H 3.980714 2.598752 2.916795 1.869411 0.961793 21 21 H 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 -0.872503 2.136961 -1.154941 2 6 0 -0.677787 1.890431 -0.111657 3 1 0 0.247955 2.374878 0.195181 4 1 0 -1.492442 2.281461 0.497078 5 6 0 -0.552331 0.384722 0.067222 6 6 0 0.557752 -0.200487 -0.835128 7 1 0 0.299914 0.073832 -1.862443 8 1 0 0.496460 -1.287861 -0.766523 9 6 0 1.933821 0.252014 -0.500007 10 1 0 2.248331 1.242105 -0.801752 11 6 0 2.896387 -0.635853 0.199860 12 1 0 3.156691 -1.506486 -0.415419 13 1 0 2.472118 -1.041263 1.125461 14 1 0 3.822112 -0.120959 0.451645 15 6 0 -0.345738 0.021551 1.531329 16 1 0 0.570060 0.480810 1.902511 17 1 0 -0.258690 -1.056703 1.659196 18 1 0 -1.180054 0.385236 2.132443 19 8 0 -1.831994 -0.079706 -0.395693 20 8 0 -1.903904 -1.499062 -0.295269 21 1 0 -2.495396 -1.606138 0.455543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8703639 1.3231592 1.1704386 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 413.3470591843 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 = 413.3333418459 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.35D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000198 -0.000107 -0.000004 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -386.795444817 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.000000421 0.000001584 0.000006242 2 6 -0.000002235 0.000010300 -0.000003939 3 1 -0.000005848 0.000006834 -0.000000697 4 1 0.000004873 0.000003799 -0.000000719 5 6 0.000028970 0.000024285 0.000018932 6 6 0.000013617 0.000024160 -0.000000280 7 1 -0.000002891 0.000002373 0.000010522 8 1 -0.000002412 -0.000000999 -0.000001686 9 6 -0.000024058 -0.000059962 -0.000035532 10 1 0.000003648 0.000009643 0.000012976 11 6 -0.000011547 0.000002469 0.000019371 12 1 0.000009398 0.000010411 0.000001982 13 1 0.000012082 0.000004428 -0.000009496 14 1 0.000003071 0.000001917 -0.000007852 15 6 -0.000018860 -0.000016157 -0.000023746 16 1 -0.000011155 0.000000762 -0.000002743 17 1 -0.000000981 -0.000004262 0.000006956 18 1 0.000002775 -0.000002081 -0.000005846 19 8 0.000005457 0.000012870 -0.000008776 20 8 -0.000013008 -0.000018426 0.000037280 21 1 0.000009524 -0.000013950 -0.000012949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059962 RMS 0.000014793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049256 RMS 0.000011927 Search for a local minimum. Step number 14 out of a maximum of 108 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 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.35D-06 DEPred=-6.82D-07 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-02 DXNew= 1.0447D+00 1.9858D-01 Trust test= 1.99D+00 RLast= 6.62D-02 DXMaxT set to 6.21D-01 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00186 0.00295 0.00350 0.00403 Eigenvalues --- 0.00591 0.00728 0.01353 0.04228 0.04587 Eigenvalues --- 0.05542 0.05585 0.05610 0.05680 0.05759 Eigenvalues --- 0.06370 0.07064 0.07166 0.07367 0.09739 Eigenvalues --- 0.13138 0.15886 0.15924 0.15981 0.15989 Eigenvalues --- 0.16001 0.16003 0.16010 0.16099 0.16120 Eigenvalues --- 0.16297 0.16589 0.17093 0.18129 0.21664 Eigenvalues --- 0.24637 0.27698 0.29106 0.29952 0.30971 Eigenvalues --- 0.32758 0.33064 0.33508 0.33740 0.33984 Eigenvalues --- 0.34098 0.34151 0.34214 0.34219 0.34285 Eigenvalues --- 0.34422 0.34723 0.35138 0.36743 0.40139 Eigenvalues --- 0.44196 0.58525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.17283694D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99088 0.36024 -0.77840 0.55119 -0.12391 Iteration 1 RMS(Cart)= 0.00133842 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05896 -0.00001 0.00000 -0.00001 -0.00001 2.05895 R2 2.05784 0.00000 0.00001 -0.00001 -0.00001 2.05783 R3 2.05896 0.00000 -0.00001 0.00001 0.00000 2.05896 R4 2.87518 0.00002 0.00001 0.00003 0.00004 2.87521 R5 2.92083 0.00001 -0.00004 0.00006 0.00002 2.92084 R6 2.87722 -0.00002 -0.00002 -0.00007 -0.00009 2.87713 R7 2.71721 0.00000 0.00008 -0.00001 0.00007 2.71729 R8 2.06759 -0.00001 0.00001 -0.00001 0.00001 2.06760 R9 2.06218 0.00000 -0.00002 0.00002 -0.00001 2.06218 R10 2.80968 -0.00002 -0.00008 -0.00004 -0.00012 2.80956 R11 2.04427 0.00001 0.00000 0.00003 0.00002 2.04429 R12 2.80588 0.00000 0.00001 -0.00001 0.00000 2.80588 R13 2.07382 -0.00001 -0.00009 0.00000 -0.00009 2.07373 R14 2.07104 -0.00001 0.00008 -0.00002 0.00006 2.07110 R15 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R16 2.05918 -0.00001 0.00000 -0.00002 -0.00002 2.05916 R17 2.05846 0.00000 0.00002 -0.00001 0.00000 2.05847 R18 2.06118 -0.00001 -0.00002 0.00002 0.00000 2.06118 R19 2.69233 0.00003 0.00001 0.00007 0.00008 2.69241 R20 1.81753 -0.00001 -0.00001 -0.00001 -0.00002 1.81751 A1 1.89766 -0.00001 -0.00003 0.00000 -0.00002 1.89763 A2 1.89668 0.00000 -0.00004 0.00001 -0.00002 1.89666 A3 1.92968 0.00000 0.00006 -0.00004 0.00002 1.92970 A4 1.89499 -0.00001 -0.00005 -0.00003 -0.00008 1.89490 A5 1.91456 0.00001 0.00011 -0.00001 0.00009 1.91465 A6 1.92958 0.00001 -0.00006 0.00007 0.00002 1.92960 A7 1.94473 -0.00001 0.00005 0.00009 0.00014 1.94487 A8 1.93938 0.00000 0.00006 0.00002 0.00008 1.93946 A9 1.78075 0.00002 0.00009 -0.00007 0.00002 1.78077 A10 1.95371 0.00002 0.00000 0.00013 0.00013 1.95384 A11 1.90597 -0.00001 -0.00006 -0.00011 -0.00017 1.90580 A12 1.93189 -0.00002 -0.00014 -0.00008 -0.00022 1.93167 A13 1.85874 -0.00002 -0.00012 0.00000 -0.00012 1.85862 A14 1.87573 -0.00001 0.00003 -0.00004 -0.00001 1.87572 A15 2.00192 0.00003 0.00003 0.00013 0.00016 2.00208 A16 1.87090 0.00000 -0.00001 -0.00002 -0.00003 1.87087 A17 1.93203 -0.00001 0.00000 -0.00002 -0.00002 1.93201 A18 1.91885 -0.00001 0.00006 -0.00006 0.00000 1.91886 A19 2.07688 -0.00002 -0.00004 0.00000 -0.00006 2.07682 A20 2.12262 0.00005 0.00010 0.00017 0.00025 2.12287 A21 2.08321 -0.00003 0.00009 -0.00016 -0.00009 2.08312 A22 1.94324 0.00001 0.00001 0.00001 0.00001 1.94326 A23 1.94800 0.00001 0.00008 0.00008 0.00016 1.94816 A24 1.95779 -0.00001 -0.00001 -0.00009 -0.00010 1.95768 A25 1.84613 0.00000 -0.00002 0.00004 0.00001 1.84614 A26 1.87880 -0.00001 0.00010 -0.00003 0.00006 1.87886 A27 1.88470 0.00000 -0.00015 0.00000 -0.00015 1.88455 A28 1.91885 0.00000 0.00005 -0.00003 0.00002 1.91887 A29 1.93888 0.00001 0.00004 0.00004 0.00008 1.93896 A30 1.92477 -0.00001 -0.00007 -0.00001 -0.00008 1.92469 A31 1.88604 0.00000 -0.00001 0.00004 0.00003 1.88607 A32 1.89083 0.00000 -0.00002 -0.00003 -0.00005 1.89079 A33 1.90338 0.00000 0.00000 -0.00001 0.00000 1.90338 A34 1.92197 -0.00002 -0.00003 -0.00008 -0.00010 1.92187 A35 1.76907 0.00003 0.00007 0.00002 0.00008 1.76915 D1 0.99677 -0.00001 -0.00021 0.00008 -0.00013 0.99664 D2 -3.09466 0.00001 -0.00012 0.00032 0.00020 -3.09445 D3 -1.03509 0.00000 -0.00021 0.00020 -0.00001 -1.03510 D4 -1.09592 -0.00001 -0.00028 0.00011 -0.00017 -1.09609 D5 1.09584 0.00001 -0.00020 0.00036 0.00016 1.09601 D6 -3.12777 0.00000 -0.00029 0.00024 -0.00005 -3.12782 D7 3.09795 -0.00001 -0.00025 0.00011 -0.00014 3.09781 D8 -0.99347 0.00001 -0.00016 0.00036 0.00020 -0.99328 D9 1.06610 0.00000 -0.00026 0.00024 -0.00002 1.06608 D10 -1.00078 0.00000 0.00010 0.00053 0.00063 -1.00015 D11 -3.00111 0.00000 0.00016 0.00057 0.00073 -3.00038 D12 1.14279 0.00000 0.00004 0.00058 0.00062 1.14341 D13 3.09861 -0.00001 -0.00002 0.00034 0.00032 3.09894 D14 1.09829 -0.00001 0.00004 0.00038 0.00042 1.09870 D15 -1.04100 -0.00001 -0.00008 0.00039 0.00031 -1.04069 D16 0.95307 0.00001 0.00020 0.00043 0.00063 0.95370 D17 -1.04726 0.00001 0.00026 0.00047 0.00073 -1.04653 D18 3.09664 0.00001 0.00014 0.00048 0.00062 3.09726 D19 -1.05746 0.00000 0.00021 0.00020 0.00041 -1.05705 D20 3.13890 0.00000 0.00016 0.00015 0.00031 3.13921 D21 1.02642 0.00000 0.00017 0.00014 0.00032 1.02674 D22 1.12928 0.00001 0.00032 0.00043 0.00075 1.13003 D23 -0.95754 0.00000 0.00027 0.00038 0.00065 -0.95689 D24 -3.07002 0.00001 0.00029 0.00037 0.00066 -3.06936 D25 -3.02312 0.00000 0.00015 0.00032 0.00047 -3.02265 D26 1.17324 -0.00001 0.00010 0.00027 0.00037 1.17361 D27 -0.93924 -0.00001 0.00011 0.00026 0.00038 -0.93886 D28 -3.13706 0.00001 0.00047 0.00020 0.00068 -3.13638 D29 1.08637 0.00001 0.00040 0.00018 0.00058 1.08695 D30 -1.07214 0.00001 0.00053 0.00015 0.00068 -1.07146 D31 -1.34558 0.00001 0.00315 0.00004 0.00320 -1.34238 D32 1.82927 0.00000 -0.00024 -0.00007 -0.00031 1.82895 D33 0.75800 0.00000 0.00302 0.00012 0.00314 0.76114 D34 -2.35034 0.00000 -0.00038 0.00001 -0.00037 -2.35071 D35 2.82178 0.00000 0.00305 0.00005 0.00309 2.82487 D36 -0.28656 0.00000 -0.00035 -0.00007 -0.00042 -0.28698 D37 1.12911 0.00001 -0.00260 -0.00062 -0.00321 1.12590 D38 -0.92954 0.00000 -0.00262 -0.00072 -0.00334 -0.93288 D39 -3.04730 0.00000 -0.00248 -0.00072 -0.00319 -3.05050 D40 -1.97912 0.00000 -0.00600 -0.00073 -0.00673 -1.98585 D41 2.24542 -0.00001 -0.00602 -0.00084 -0.00686 2.23856 D42 0.12766 -0.00001 -0.00588 -0.00084 -0.00671 0.12094 D43 1.86188 0.00000 -0.00020 0.00099 0.00079 1.86267 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005490 0.001800 NO RMS Displacement 0.001339 0.001200 NO Predicted change in Energy=-9.963756D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.875043 2.081060 -1.268920 2 6 0 -0.698986 1.877639 -0.213105 3 1 0 0.213896 2.386091 0.093413 4 1 0 -1.531030 2.280902 0.363271 5 6 0 -0.558218 0.381771 0.026724 6 6 0 0.577581 -0.223090 -0.829501 7 1 0 0.337886 0.008394 -1.871650 8 1 0 0.528056 -1.307746 -0.720380 9 6 0 1.940744 0.259591 -0.484174 10 1 0 2.248341 1.242588 -0.814890 11 6 0 2.899310 -0.587924 0.269166 12 1 0 3.180499 -1.479852 -0.304960 13 1 0 2.462124 -0.960072 1.202733 14 1 0 3.814502 -0.052533 0.516670 15 6 0 -0.377859 0.078113 1.507706 16 1 0 0.523799 0.563973 1.879609 17 1 0 -0.279528 -0.993105 1.679127 18 1 0 -1.229358 0.453151 2.076900 19 8 0 -1.822009 -0.117419 -0.443673 20 8 0 -1.878199 -1.532613 -0.288692 21 1 0 -2.484521 -1.618123 0.452990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089551 0.000000 3 H 1.770532 1.088958 0.000000 4 H 1.770396 1.089553 1.768801 0.000000 5 C 2.160244 1.521498 2.148931 2.160168 0.000000 6 C 2.759041 2.534291 2.791390 3.484095 1.545644 7 H 2.475969 2.705541 3.087116 3.694862 2.132190 8 H 3.708583 3.451035 3.795443 4.276977 2.143041 9 C 3.444158 3.108011 2.799573 4.105737 2.553577 10 H 3.265686 3.074439 2.504312 4.092652 3.053865 11 C 4.871850 4.388545 4.010873 5.278914 3.599110 12 H 5.482402 5.131432 4.889268 6.065337 4.189709 13 H 5.147254 4.477703 4.181139 5.210939 3.507992 14 H 5.452740 4.962833 4.369255 5.834652 4.421464 15 C 3.459572 2.510499 2.770769 2.737118 1.522513 16 H 3.764511 2.756878 2.570340 3.077247 2.153402 17 H 4.300710 3.463764 3.765225 3.743909 2.167576 18 H 3.737664 2.748560 3.123053 2.523530 2.158413 19 O 2.532012 2.300999 3.271228 2.547110 1.437926 20 O 3.876313 3.609166 4.458599 3.884389 2.346637 21 H 4.386267 3.981478 4.841950 4.014920 2.809256 6 7 8 9 10 6 C 0.000000 7 H 1.094127 0.000000 8 H 1.091256 1.758924 0.000000 9 C 1.486756 2.134793 2.123211 0.000000 10 H 2.222580 2.507951 3.077746 1.081791 0.000000 11 C 2.594340 3.391104 2.668369 1.484808 2.224795 12 H 2.937648 3.570692 2.690288 2.143542 2.922435 13 H 2.867860 3.860330 2.749520 2.145943 2.994697 14 H 3.509832 4.218370 3.729153 2.147110 2.429660 15 C 2.542857 3.455025 2.775906 3.062097 3.694236 16 H 2.821636 3.796732 3.203637 2.772697 3.270303 17 H 2.760574 3.740617 2.551240 3.343460 4.196256 18 H 3.488480 4.271429 3.743533 4.079965 4.591301 19 O 2.432707 2.592314 2.648821 3.781810 4.307571 20 O 2.835169 3.129136 2.454991 4.223095 5.000696 21 H 3.601023 4.001935 3.247884 4.897658 5.673726 11 12 13 14 15 11 C 0.000000 12 H 1.097371 0.000000 13 H 1.095980 1.749106 0.000000 14 H 1.088796 1.764731 1.767267 0.000000 15 C 3.566150 4.286598 3.039135 4.309885 0.000000 16 H 3.092482 4.000951 2.556946 3.614748 1.089660 17 H 3.501025 4.018123 2.782930 4.358562 1.089295 18 H 4.625759 5.371834 4.048260 5.303825 1.090727 19 O 4.797955 5.186574 4.666317 5.718105 2.435504 20 O 4.901861 5.058999 4.624993 5.936842 2.841216 21 H 5.484592 5.717173 5.046231 6.490980 2.903045 16 17 18 19 20 16 H 0.000000 17 H 1.763525 0.000000 18 H 1.767701 1.775404 0.000000 19 O 3.371165 2.766289 2.651429 0.000000 20 O 3.855749 2.592128 3.155992 1.424764 0.000000 21 H 3.980801 2.599241 2.915938 1.869502 0.961785 21 21 H 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 -0.873203 2.137335 -1.154483 2 6 0 -0.678434 1.890544 -0.111276 3 1 0 0.247024 2.375389 0.195778 4 1 0 -1.493292 2.281043 0.497528 5 6 0 -0.552331 0.384814 0.067140 6 6 0 0.557892 -0.199856 -0.835401 7 1 0 0.300146 0.075218 -1.862541 8 1 0 0.496463 -1.287270 -0.767598 9 6 0 1.933951 0.252214 -0.499934 10 1 0 2.247558 1.243586 -0.798437 11 6 0 2.896476 -0.635838 0.199753 12 1 0 3.154319 -1.507944 -0.414390 13 1 0 2.473503 -1.038925 1.127000 14 1 0 3.823397 -0.121790 0.448852 15 6 0 -0.345944 0.021149 1.531107 16 1 0 0.569325 0.480996 1.902836 17 1 0 -0.258122 -1.057088 1.658601 18 1 0 -1.180766 0.383967 2.132041 19 8 0 -1.831799 -0.080063 -0.395983 20 8 0 -1.903267 -1.499453 -0.295098 21 1 0 -2.495485 -1.606553 0.455128 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8700523 1.3232638 1.1704177 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 413.3465432023 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 = 413.3328259483 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.35D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000095 0.000014 -0.000084 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -386.795444920 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.000000698 -0.000000975 0.000001973 2 6 0.000001709 0.000001861 -0.000000827 3 1 0.000000265 0.000001144 -0.000001192 4 1 0.000003529 -0.000002067 0.000000698 5 6 -0.000004194 -0.000005150 0.000013871 6 6 0.000004068 0.000012194 -0.000003132 7 1 0.000000667 0.000001162 0.000003540 8 1 -0.000002379 0.000000291 0.000000585 9 6 -0.000012897 -0.000009330 -0.000004764 10 1 0.000003954 0.000001260 0.000000403 11 6 0.000002305 0.000003776 0.000007549 12 1 0.000001169 0.000001564 -0.000000032 13 1 0.000004224 0.000000872 -0.000005058 14 1 -0.000001515 0.000000693 -0.000004462 15 6 0.000005165 -0.000003092 -0.000000882 16 1 -0.000001380 0.000002015 0.000001157 17 1 -0.000000937 0.000004552 0.000000578 18 1 0.000002170 -0.000001885 -0.000001899 19 8 -0.000003912 -0.000005198 -0.000006290 20 8 -0.000009115 -0.000007190 0.000003735 21 1 0.000007801 0.000003501 -0.000005552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013871 RMS 0.000004574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013736 RMS 0.000003409 Search for a local minimum. Step number 15 out of a maximum of 108 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 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.02D-07 DEPred=-9.96D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.44D-02 DXMaxT set to 6.21D-01 ITU= 0 1 1 1 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00192 0.00299 0.00349 0.00376 Eigenvalues --- 0.00554 0.00753 0.01397 0.04222 0.04767 Eigenvalues --- 0.05548 0.05587 0.05616 0.05681 0.05740 Eigenvalues --- 0.06562 0.07000 0.07118 0.07492 0.09718 Eigenvalues --- 0.13162 0.15674 0.15915 0.15976 0.15994 Eigenvalues --- 0.15999 0.16003 0.16013 0.16101 0.16154 Eigenvalues --- 0.16319 0.16722 0.17166 0.17942 0.20682 Eigenvalues --- 0.24094 0.27873 0.28940 0.30188 0.30834 Eigenvalues --- 0.32742 0.33061 0.33512 0.33686 0.33981 Eigenvalues --- 0.34103 0.34142 0.34216 0.34232 0.34278 Eigenvalues --- 0.34475 0.34526 0.35064 0.37001 0.40817 Eigenvalues --- 0.44600 0.60704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.50564615D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95941 0.10544 -0.09461 0.06267 -0.03292 Iteration 1 RMS(Cart)= 0.00061552 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 R2 2.05783 0.00000 0.00000 0.00001 0.00001 2.05784 R3 2.05896 0.00000 0.00000 -0.00001 -0.00001 2.05895 R4 2.87521 0.00000 -0.00001 0.00002 0.00001 2.87523 R5 2.92084 0.00000 0.00001 -0.00001 -0.00001 2.92084 R6 2.87713 0.00000 0.00001 -0.00002 -0.00001 2.87712 R7 2.71729 0.00001 0.00002 0.00001 0.00003 2.71732 R8 2.06760 0.00000 0.00001 -0.00002 -0.00001 2.06759 R9 2.06218 0.00000 0.00000 0.00001 0.00001 2.06218 R10 2.80956 -0.00001 -0.00001 -0.00001 -0.00002 2.80954 R11 2.04429 0.00000 0.00000 0.00001 0.00001 2.04429 R12 2.80588 0.00000 0.00000 0.00001 0.00001 2.80589 R13 2.07373 0.00000 -0.00002 -0.00001 -0.00002 2.07371 R14 2.07110 -0.00001 0.00002 0.00000 0.00002 2.07112 R15 2.05753 0.00000 0.00000 -0.00001 -0.00001 2.05751 R16 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R17 2.05847 0.00000 0.00000 -0.00001 -0.00001 2.05846 R18 2.06118 0.00000 0.00000 -0.00001 0.00000 2.06117 R19 2.69241 0.00000 -0.00001 0.00002 0.00001 2.69242 R20 1.81751 -0.00001 0.00000 -0.00001 -0.00001 1.81750 A1 1.89763 0.00000 0.00000 -0.00001 -0.00001 1.89762 A2 1.89666 0.00000 0.00000 0.00001 0.00001 1.89666 A3 1.92970 0.00000 0.00000 -0.00001 -0.00001 1.92970 A4 1.89490 0.00000 0.00000 0.00000 -0.00001 1.89490 A5 1.91465 0.00000 0.00000 0.00001 0.00002 1.91467 A6 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A7 1.94487 -0.00001 0.00000 -0.00005 -0.00005 1.94482 A8 1.93946 0.00000 -0.00001 0.00000 -0.00001 1.93945 A9 1.78077 0.00000 -0.00003 0.00006 0.00003 1.78080 A10 1.95384 0.00000 0.00001 0.00002 0.00003 1.95388 A11 1.90580 0.00000 0.00000 -0.00004 -0.00003 1.90577 A12 1.93167 0.00000 0.00002 0.00001 0.00003 1.93170 A13 1.85862 0.00000 0.00000 -0.00003 -0.00003 1.85859 A14 1.87572 0.00000 0.00000 -0.00002 -0.00002 1.87570 A15 2.00208 0.00001 0.00002 0.00004 0.00005 2.00213 A16 1.87087 0.00000 0.00000 0.00001 0.00001 1.87088 A17 1.93201 0.00000 0.00000 -0.00003 -0.00004 1.93197 A18 1.91886 0.00000 -0.00001 0.00003 0.00002 1.91888 A19 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 A20 2.12287 0.00001 0.00000 0.00005 0.00005 2.12292 A21 2.08312 -0.00001 0.00002 -0.00005 -0.00003 2.08309 A22 1.94326 0.00000 -0.00001 -0.00001 -0.00002 1.94324 A23 1.94816 0.00000 0.00001 0.00005 0.00007 1.94823 A24 1.95768 0.00000 0.00000 -0.00003 -0.00003 1.95766 A25 1.84614 0.00000 -0.00001 -0.00002 -0.00003 1.84611 A26 1.87886 0.00000 0.00004 0.00001 0.00005 1.87891 A27 1.88455 0.00000 -0.00003 0.00000 -0.00004 1.88452 A28 1.91887 0.00000 0.00001 0.00000 0.00001 1.91888 A29 1.93896 0.00000 0.00000 0.00004 0.00003 1.93900 A30 1.92469 0.00000 0.00000 -0.00003 -0.00004 1.92466 A31 1.88607 0.00000 0.00000 0.00002 0.00002 1.88609 A32 1.89079 0.00000 -0.00001 -0.00002 -0.00002 1.89076 A33 1.90338 0.00000 0.00000 -0.00001 -0.00001 1.90337 A34 1.92187 0.00001 0.00001 0.00003 0.00003 1.92190 A35 1.76915 -0.00001 -0.00002 0.00001 -0.00001 1.76914 D1 0.99664 0.00000 -0.00001 0.00029 0.00028 0.99692 D2 -3.09445 0.00000 -0.00001 0.00028 0.00028 -3.09418 D3 -1.03510 0.00000 0.00000 0.00032 0.00032 -1.03477 D4 -1.09609 0.00000 -0.00002 0.00030 0.00029 -1.09580 D5 1.09601 0.00000 -0.00001 0.00029 0.00028 1.09629 D6 -3.12782 0.00000 0.00000 0.00034 0.00033 -3.12749 D7 3.09781 0.00000 -0.00001 0.00030 0.00028 3.09810 D8 -0.99328 0.00000 -0.00001 0.00029 0.00028 -0.99299 D9 1.06608 0.00000 0.00000 0.00033 0.00033 1.06641 D10 -1.00015 0.00000 0.00002 -0.00004 -0.00003 -1.00018 D11 -3.00038 0.00000 0.00002 -0.00003 -0.00001 -3.00039 D12 1.14341 0.00000 0.00002 -0.00008 -0.00006 1.14335 D13 3.09894 0.00000 0.00003 -0.00003 0.00000 3.09893 D14 1.09870 0.00000 0.00003 -0.00002 0.00001 1.09872 D15 -1.04069 0.00000 0.00003 -0.00007 -0.00003 -1.04072 D16 0.95370 0.00000 -0.00002 -0.00002 -0.00004 0.95366 D17 -1.04653 0.00000 -0.00001 -0.00001 -0.00002 -1.04655 D18 3.09726 0.00000 -0.00001 -0.00006 -0.00007 3.09719 D19 -1.05705 0.00000 0.00007 0.00027 0.00034 -1.05671 D20 3.13921 0.00000 0.00007 0.00022 0.00028 3.13949 D21 1.02674 0.00000 0.00007 0.00023 0.00030 1.02704 D22 1.13003 0.00000 0.00006 0.00023 0.00029 1.13032 D23 -0.95689 0.00000 0.00006 0.00017 0.00023 -0.95666 D24 -3.06936 0.00000 0.00006 0.00018 0.00025 -3.06912 D25 -3.02265 0.00000 0.00010 0.00020 0.00029 -3.02236 D26 1.17361 0.00000 0.00009 0.00014 0.00023 1.17384 D27 -0.93886 0.00000 0.00009 0.00015 0.00025 -0.93861 D28 -3.13638 0.00000 -0.00003 0.00005 0.00002 -3.13636 D29 1.08695 0.00000 -0.00001 0.00009 0.00008 1.08702 D30 -1.07146 0.00000 -0.00005 0.00009 0.00004 -1.07142 D31 -1.34238 0.00000 0.00049 -0.00025 0.00024 -1.34214 D32 1.82895 0.00000 -0.00005 -0.00033 -0.00038 1.82857 D33 0.76114 0.00000 0.00050 -0.00028 0.00021 0.76136 D34 -2.35071 0.00000 -0.00004 -0.00037 -0.00041 -2.35112 D35 2.82487 0.00000 0.00049 -0.00027 0.00022 2.82509 D36 -0.28698 0.00000 -0.00005 -0.00036 -0.00041 -0.28738 D37 1.12590 0.00000 -0.00086 -0.00066 -0.00152 1.12438 D38 -0.93288 0.00000 -0.00085 -0.00065 -0.00150 -0.93438 D39 -3.05050 0.00000 -0.00082 -0.00067 -0.00149 -3.05198 D40 -1.98585 0.00000 -0.00140 -0.00074 -0.00214 -1.98799 D41 2.23856 0.00000 -0.00139 -0.00074 -0.00213 2.23643 D42 0.12094 0.00000 -0.00136 -0.00076 -0.00211 0.11883 D43 1.86267 0.00000 -0.00007 -0.00045 -0.00052 1.86214 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003073 0.001800 NO RMS Displacement 0.000616 0.001200 YES Predicted change in Energy=-7.875087D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.875205 2.081133 -1.268749 2 6 0 -0.698896 1.877619 -0.212996 3 1 0 0.214114 2.385975 0.093316 4 1 0 -1.530745 2.280916 0.363629 5 6 0 -0.558208 0.381712 0.026677 6 6 0 0.577585 -0.223045 -0.829622 7 1 0 0.337861 0.008577 -1.871728 8 1 0 0.528031 -1.307716 -0.720627 9 6 0 1.940766 0.259579 -0.484332 10 1 0 2.248280 1.242693 -0.814784 11 6 0 2.899247 -0.587788 0.269295 12 1 0 3.179209 -1.480655 -0.303948 13 1 0 2.462569 -0.958445 1.203704 14 1 0 3.815055 -0.052817 0.515389 15 6 0 -0.377886 0.077904 1.507628 16 1 0 0.523604 0.563958 1.879685 17 1 0 -0.279325 -0.993304 1.678952 18 1 0 -1.229530 0.452678 2.076775 19 8 0 -1.821996 -0.117414 -0.443846 20 8 0 -1.878275 -1.532624 -0.288999 21 1 0 -2.484270 -1.618138 0.452943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089549 0.000000 3 H 1.770527 1.088962 0.000000 4 H 1.770396 1.089549 1.768796 0.000000 5 C 2.160242 1.521504 2.148951 2.160171 0.000000 6 C 2.759106 2.534250 2.791220 3.484067 1.545641 7 H 2.476005 2.705472 3.086865 3.694866 2.132162 8 H 3.708612 3.451000 3.795312 4.276968 2.143023 9 C 3.444279 3.107972 2.799386 4.105634 2.553609 10 H 3.265765 3.074268 2.503911 4.092383 3.053805 11 C 4.871879 4.388333 4.010508 5.278560 3.598998 12 H 5.482285 5.130885 4.888807 6.064549 4.188796 13 H 5.147115 4.477182 4.180150 5.210158 3.508063 14 H 5.453020 4.963152 4.369511 5.834974 4.421888 15 C 3.459555 2.510492 2.770908 2.736984 1.522508 16 H 3.764455 2.756724 2.570339 3.076804 2.153409 17 H 4.300718 3.463771 3.765269 3.743882 2.167593 18 H 3.737638 2.748650 3.123436 2.523500 2.158381 19 O 2.531894 2.301045 3.271275 2.547319 1.437943 20 O 3.876247 3.609220 4.458662 3.884558 2.346681 21 H 4.386105 3.981376 4.841851 4.014949 2.809060 6 7 8 9 10 6 C 0.000000 7 H 1.094122 0.000000 8 H 1.091259 1.758927 0.000000 9 C 1.486745 2.134754 2.123221 0.000000 10 H 2.222572 2.507962 3.077776 1.081794 0.000000 11 C 2.594372 3.391214 2.668502 1.484813 2.224780 12 H 2.937067 3.570575 2.689288 2.143524 2.923048 13 H 2.868517 3.861062 2.750904 2.146002 2.994199 14 H 3.509878 4.218173 3.729214 2.147090 2.429504 15 C 2.542878 3.455018 2.775923 3.062198 3.694196 16 H 2.821813 3.796847 3.203873 2.773007 3.270375 17 H 2.760532 3.740590 2.551207 3.343399 4.196092 18 H 3.488468 4.271371 3.743456 4.080114 4.591340 19 O 2.432688 2.592239 2.648784 3.781817 4.307509 20 O 2.835228 3.129151 2.455035 4.223176 5.000729 21 H 3.600863 4.001839 3.247705 4.897473 5.673492 11 12 13 14 15 11 C 0.000000 12 H 1.097360 0.000000 13 H 1.095990 1.749083 0.000000 14 H 1.088789 1.764748 1.767247 0.000000 15 C 3.565980 4.285305 3.038844 4.310729 0.000000 16 H 3.092499 4.000116 2.556216 3.615987 1.089660 17 H 3.500699 4.016324 2.782994 4.359168 1.089290 18 H 4.625619 5.370531 4.047853 5.304837 1.090725 19 O 4.797912 5.185562 4.666824 5.718449 2.435539 20 O 4.901951 5.057773 4.626096 5.937245 2.841273 21 H 5.484305 5.715486 5.046786 6.491196 2.902718 16 17 18 19 20 16 H 0.000000 17 H 1.763534 0.000000 18 H 1.767684 1.775393 0.000000 19 O 3.371187 2.766458 2.651329 0.000000 20 O 3.855887 2.592362 3.155817 1.424767 0.000000 21 H 3.980508 2.599096 2.915387 1.869494 0.961780 21 21 H 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 -0.873280 2.137408 -1.154304 2 6 0 -0.678213 1.890566 -0.111166 3 1 0 0.247420 2.375275 0.195591 4 1 0 -1.492806 2.281177 0.497913 5 6 0 -0.552287 0.384806 0.067169 6 6 0 0.557834 -0.199884 -0.835480 7 1 0 0.300016 0.075288 -1.862569 8 1 0 0.496303 -1.287299 -0.767739 9 6 0 1.933961 0.252054 -0.500163 10 1 0 2.247542 1.243496 -0.798471 11 6 0 2.896391 -0.635888 0.199806 12 1 0 3.152915 -1.509004 -0.413434 13 1 0 2.473993 -1.037445 1.127991 14 1 0 3.823946 -0.122262 0.447381 15 6 0 -0.345873 0.021058 1.531106 16 1 0 0.569289 0.481053 1.902918 17 1 0 -0.257888 -1.057167 1.658553 18 1 0 -1.180781 0.383707 2.132019 19 8 0 -1.831814 -0.079940 -0.395971 20 8 0 -1.903466 -1.499327 -0.295137 21 1 0 -2.495311 -1.606365 0.455384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8700575 1.3232559 1.1704402 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 413.3465362094 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 = 413.3328183467 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.35D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000017 0.000034 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -386.795444925 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -0.000000887 -0.000001257 0.000001248 2 6 -0.000003959 -0.000000407 0.000001662 3 1 -0.000002065 -0.000001943 -0.000000202 4 1 0.000000309 0.000000086 0.000000319 5 6 0.000001605 -0.000001642 0.000001603 6 6 0.000002685 0.000003809 -0.000001918 7 1 -0.000000082 0.000000218 0.000000244 8 1 0.000000567 0.000001299 -0.000000783 9 6 -0.000005183 -0.000006278 0.000001193 10 1 0.000001500 -0.000000742 -0.000000546 11 6 0.000000653 0.000000826 -0.000000114 12 1 0.000000453 0.000002352 -0.000000811 13 1 0.000002082 0.000001343 -0.000001908 14 1 0.000000128 0.000001401 -0.000001518 15 6 -0.000000309 -0.000000967 -0.000001083 16 1 -0.000000858 0.000000021 -0.000000430 17 1 0.000001040 0.000001082 0.000000168 18 1 0.000001053 -0.000000777 0.000000762 19 8 0.000000039 -0.000000285 0.000000415 20 8 -0.000000651 0.000002711 0.000003460 21 1 0.000001880 -0.000000851 -0.000001759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006278 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007168 RMS 0.000001450 Search for a local minimum. Step number 16 out of a maximum of 108 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.40D-09 DEPred=-7.88D-09 R= 6.86D-01 Trust test= 6.86D-01 RLast= 4.78D-03 DXMaxT set to 6.21D-01 ITU= 0 0 1 1 1 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00159 0.00308 0.00348 0.00375 Eigenvalues --- 0.00577 0.00797 0.01400 0.04268 0.04794 Eigenvalues --- 0.05562 0.05580 0.05620 0.05669 0.05713 Eigenvalues --- 0.06607 0.06918 0.07104 0.07640 0.09777 Eigenvalues --- 0.13136 0.14983 0.15890 0.15980 0.15995 Eigenvalues --- 0.15998 0.16008 0.16020 0.16113 0.16203 Eigenvalues --- 0.16358 0.16808 0.17491 0.18317 0.19342 Eigenvalues --- 0.23857 0.27542 0.28938 0.30408 0.30804 Eigenvalues --- 0.32733 0.33064 0.33508 0.33620 0.33948 Eigenvalues --- 0.34128 0.34154 0.34223 0.34239 0.34323 Eigenvalues --- 0.34452 0.34513 0.35062 0.37142 0.40806 Eigenvalues --- 0.45101 0.60960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.64406140D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.05988 -0.00087 -0.06269 -0.01024 0.01393 Iteration 1 RMS(Cart)= 0.00012734 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 R2 2.05784 0.00000 0.00000 0.00000 -0.00001 2.05783 R3 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 R4 2.87523 0.00000 0.00000 -0.00001 -0.00001 2.87522 R5 2.92084 0.00000 0.00000 0.00001 0.00001 2.92085 R6 2.87712 0.00000 -0.00001 0.00000 -0.00001 2.87711 R7 2.71732 0.00000 0.00000 0.00000 0.00000 2.71732 R8 2.06759 0.00000 0.00000 0.00000 0.00000 2.06759 R9 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R10 2.80954 0.00000 0.00000 -0.00001 -0.00001 2.80953 R11 2.04429 0.00000 0.00000 0.00000 0.00000 2.04429 R12 2.80589 0.00000 0.00000 0.00000 0.00000 2.80589 R13 2.07371 0.00000 0.00000 -0.00001 0.00000 2.07371 R14 2.07112 0.00000 -0.00001 0.00000 -0.00001 2.07111 R15 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R16 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R17 2.05846 0.00000 0.00000 0.00000 -0.00001 2.05845 R18 2.06117 0.00000 0.00000 0.00000 0.00000 2.06117 R19 2.69242 0.00000 0.00001 -0.00002 -0.00001 2.69241 R20 1.81750 0.00000 0.00000 0.00000 -0.00001 1.81749 A1 1.89762 0.00000 0.00000 0.00000 0.00000 1.89762 A2 1.89666 0.00000 0.00000 0.00000 0.00000 1.89667 A3 1.92970 0.00000 0.00000 -0.00001 -0.00001 1.92969 A4 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A5 1.91467 0.00000 0.00000 -0.00001 -0.00001 1.91466 A6 1.92960 0.00000 0.00001 0.00001 0.00002 1.92962 A7 1.94482 0.00000 0.00000 0.00000 0.00000 1.94482 A8 1.93945 0.00000 0.00000 -0.00001 0.00000 1.93945 A9 1.78080 0.00000 0.00000 -0.00003 -0.00002 1.78078 A10 1.95388 0.00000 0.00001 0.00001 0.00002 1.95390 A11 1.90577 0.00000 -0.00001 0.00001 0.00000 1.90577 A12 1.93170 0.00000 -0.00001 0.00001 0.00000 1.93170 A13 1.85859 0.00000 0.00000 0.00000 0.00000 1.85859 A14 1.87570 0.00000 0.00000 -0.00001 -0.00001 1.87569 A15 2.00213 0.00000 0.00001 0.00002 0.00003 2.00216 A16 1.87088 0.00000 0.00000 0.00000 0.00000 1.87088 A17 1.93197 0.00000 0.00000 0.00000 -0.00001 1.93197 A18 1.91888 0.00000 0.00000 -0.00001 -0.00001 1.91887 A19 2.07682 0.00000 0.00000 0.00000 0.00000 2.07681 A20 2.12292 0.00001 0.00002 0.00002 0.00005 2.12296 A21 2.08309 -0.00001 -0.00002 -0.00002 -0.00004 2.08304 A22 1.94324 0.00000 0.00000 -0.00001 0.00000 1.94323 A23 1.94823 0.00000 0.00001 0.00002 0.00002 1.94825 A24 1.95766 0.00000 -0.00001 -0.00001 -0.00002 1.95764 A25 1.84611 0.00000 0.00001 0.00000 0.00001 1.84611 A26 1.87891 0.00000 -0.00002 0.00001 -0.00001 1.87891 A27 1.88452 0.00000 0.00001 -0.00001 0.00000 1.88452 A28 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A29 1.93900 0.00000 0.00001 0.00001 0.00001 1.93901 A30 1.92466 0.00000 -0.00001 0.00000 -0.00001 1.92465 A31 1.88609 0.00000 0.00001 0.00000 0.00001 1.88610 A32 1.89076 0.00000 0.00000 -0.00001 -0.00001 1.89075 A33 1.90337 0.00000 0.00000 0.00000 0.00000 1.90337 A34 1.92190 0.00000 0.00000 -0.00001 -0.00001 1.92189 A35 1.76914 0.00000 0.00000 -0.00001 -0.00001 1.76913 D1 0.99692 0.00000 0.00003 0.00006 0.00009 0.99701 D2 -3.09418 0.00000 0.00005 0.00007 0.00012 -3.09406 D3 -1.03477 0.00000 0.00004 0.00006 0.00011 -1.03467 D4 -1.09580 0.00000 0.00004 0.00007 0.00011 -1.09570 D5 1.09629 0.00000 0.00005 0.00008 0.00013 1.09642 D6 -3.12749 0.00000 0.00005 0.00007 0.00012 -3.12737 D7 3.09810 0.00000 0.00004 0.00007 0.00010 3.09820 D8 -0.99299 0.00000 0.00005 0.00007 0.00013 -0.99287 D9 1.06641 0.00000 0.00005 0.00007 0.00012 1.06653 D10 -1.00018 0.00000 0.00003 0.00013 0.00016 -1.00002 D11 -3.00039 0.00000 0.00003 0.00014 0.00017 -3.00023 D12 1.14335 0.00000 0.00003 0.00014 0.00017 1.14352 D13 3.09893 0.00000 0.00002 0.00013 0.00015 3.09909 D14 1.09872 0.00000 0.00002 0.00014 0.00016 1.09887 D15 -1.04072 0.00000 0.00002 0.00014 0.00016 -1.04057 D16 0.95366 0.00000 0.00003 0.00011 0.00013 0.95380 D17 -1.04655 0.00000 0.00003 0.00011 0.00014 -1.04641 D18 3.09719 0.00000 0.00002 0.00012 0.00014 3.09733 D19 -1.05671 0.00000 0.00003 0.00008 0.00011 -1.05660 D20 3.13949 0.00000 0.00002 0.00007 0.00009 3.13959 D21 1.02704 0.00000 0.00002 0.00007 0.00009 1.02713 D22 1.13032 0.00000 0.00004 0.00008 0.00012 1.13044 D23 -0.95666 0.00000 0.00003 0.00008 0.00010 -0.95655 D24 -3.06912 0.00000 0.00003 0.00007 0.00010 -3.06901 D25 -3.02236 0.00000 0.00003 0.00010 0.00013 -3.02223 D26 1.17384 0.00000 0.00002 0.00010 0.00012 1.17396 D27 -0.93861 0.00000 0.00002 0.00010 0.00012 -0.93850 D28 -3.13636 0.00000 0.00003 0.00007 0.00009 -3.13627 D29 1.08702 0.00000 0.00003 0.00008 0.00011 1.08713 D30 -1.07142 0.00000 0.00003 0.00005 0.00008 -1.07134 D31 -1.34214 0.00000 -0.00013 -0.00007 -0.00020 -1.34234 D32 1.82857 0.00000 -0.00009 -0.00008 -0.00017 1.82840 D33 0.76136 0.00000 -0.00013 -0.00006 -0.00019 0.76117 D34 -2.35112 0.00000 -0.00009 -0.00006 -0.00016 -2.35127 D35 2.82509 0.00000 -0.00013 -0.00006 -0.00020 2.82489 D36 -0.28738 0.00000 -0.00009 -0.00007 -0.00016 -0.28755 D37 1.12438 0.00000 0.00029 -0.00036 -0.00007 1.12431 D38 -0.93438 0.00000 0.00027 -0.00036 -0.00009 -0.93448 D39 -3.05198 0.00000 0.00026 -0.00036 -0.00009 -3.05208 D40 -1.98799 0.00000 0.00033 -0.00037 -0.00004 -1.98803 D41 2.23643 0.00000 0.00031 -0.00037 -0.00006 2.23637 D42 0.11883 0.00000 0.00030 -0.00037 -0.00006 0.11877 D43 1.86214 0.00000 0.00001 0.00006 0.00007 1.86221 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-1.183072D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5215 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5456 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5225 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4379 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0941 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0913 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4867 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0818 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4848 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0974 -DE/DX = 0.0 ! ! R14 R(11,13) 1.096 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0888 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0897 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0893 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0907 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4248 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9618 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7257 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6709 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5635 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5696 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.7025 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5578 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.4298 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.1225 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.0321 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.9489 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.1925 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.6781 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.4893 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.4697 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.7138 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.1935 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.694 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.9437 -DE/DX = 0.0 ! ! A19 A(6,9,10) 118.9929 -DE/DX = 0.0 ! ! A20 A(6,9,11) 121.6342 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.3521 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.3393 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.6252 -DE/DX = 0.0 ! ! A24 A(9,11,14) 112.1654 -DE/DX = 0.0 ! ! A25 A(12,11,13) 105.7742 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.6538 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.9748 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.9439 -DE/DX = 0.0 ! ! A29 A(5,15,17) 111.0963 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.2748 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.065 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.3328 -DE/DX = 0.0 ! ! A33 A(17,15,18) 109.0551 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.1169 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.3642 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 57.1191 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -177.2832 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -59.2881 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.7849 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.8128 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -179.1922 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.5079 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -56.8944 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 61.1007 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -57.3058 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -171.9099 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 65.5092 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 177.5559 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 62.9519 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -59.6291 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 54.641 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -59.9631 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 177.456 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -60.545 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 179.8797 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 58.8449 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 64.7628 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.8125 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.8473 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -173.1683 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 67.2564 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -53.7785 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -179.7002 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 62.2819 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -61.388 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -76.899 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 104.7694 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 43.6224 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -134.7092 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 161.8657 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) -16.4659 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 64.4222 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -53.5363 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -174.8658 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -113.9035 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 128.1379 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 6.8084 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) 106.693 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.875205 2.081133 -1.268749 2 6 0 -0.698896 1.877619 -0.212996 3 1 0 0.214114 2.385975 0.093316 4 1 0 -1.530745 2.280916 0.363629 5 6 0 -0.558208 0.381712 0.026677 6 6 0 0.577585 -0.223045 -0.829622 7 1 0 0.337861 0.008577 -1.871728 8 1 0 0.528031 -1.307716 -0.720627 9 6 0 1.940766 0.259579 -0.484332 10 1 0 2.248280 1.242693 -0.814784 11 6 0 2.899247 -0.587788 0.269295 12 1 0 3.179209 -1.480655 -0.303948 13 1 0 2.462569 -0.958445 1.203704 14 1 0 3.815055 -0.052817 0.515389 15 6 0 -0.377886 0.077904 1.507628 16 1 0 0.523604 0.563958 1.879685 17 1 0 -0.279325 -0.993304 1.678952 18 1 0 -1.229530 0.452678 2.076775 19 8 0 -1.821996 -0.117414 -0.443846 20 8 0 -1.878275 -1.532624 -0.288999 21 1 0 -2.484270 -1.618138 0.452943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089549 0.000000 3 H 1.770527 1.088962 0.000000 4 H 1.770396 1.089549 1.768796 0.000000 5 C 2.160242 1.521504 2.148951 2.160171 0.000000 6 C 2.759106 2.534250 2.791220 3.484067 1.545641 7 H 2.476005 2.705472 3.086865 3.694866 2.132162 8 H 3.708612 3.451000 3.795312 4.276968 2.143023 9 C 3.444279 3.107972 2.799386 4.105634 2.553609 10 H 3.265765 3.074268 2.503911 4.092383 3.053805 11 C 4.871879 4.388333 4.010508 5.278560 3.598998 12 H 5.482285 5.130885 4.888807 6.064549 4.188796 13 H 5.147115 4.477182 4.180150 5.210158 3.508063 14 H 5.453020 4.963152 4.369511 5.834974 4.421888 15 C 3.459555 2.510492 2.770908 2.736984 1.522508 16 H 3.764455 2.756724 2.570339 3.076804 2.153409 17 H 4.300718 3.463771 3.765269 3.743882 2.167593 18 H 3.737638 2.748650 3.123436 2.523500 2.158381 19 O 2.531894 2.301045 3.271275 2.547319 1.437943 20 O 3.876247 3.609220 4.458662 3.884558 2.346681 21 H 4.386105 3.981376 4.841851 4.014949 2.809060 6 7 8 9 10 6 C 0.000000 7 H 1.094122 0.000000 8 H 1.091259 1.758927 0.000000 9 C 1.486745 2.134754 2.123221 0.000000 10 H 2.222572 2.507962 3.077776 1.081794 0.000000 11 C 2.594372 3.391214 2.668502 1.484813 2.224780 12 H 2.937067 3.570575 2.689288 2.143524 2.923048 13 H 2.868517 3.861062 2.750904 2.146002 2.994199 14 H 3.509878 4.218173 3.729214 2.147090 2.429504 15 C 2.542878 3.455018 2.775923 3.062198 3.694196 16 H 2.821813 3.796847 3.203873 2.773007 3.270375 17 H 2.760532 3.740590 2.551207 3.343399 4.196092 18 H 3.488468 4.271371 3.743456 4.080114 4.591340 19 O 2.432688 2.592239 2.648784 3.781817 4.307509 20 O 2.835228 3.129151 2.455035 4.223176 5.000729 21 H 3.600863 4.001839 3.247705 4.897473 5.673492 11 12 13 14 15 11 C 0.000000 12 H 1.097360 0.000000 13 H 1.095990 1.749083 0.000000 14 H 1.088789 1.764748 1.767247 0.000000 15 C 3.565980 4.285305 3.038844 4.310729 0.000000 16 H 3.092499 4.000116 2.556216 3.615987 1.089660 17 H 3.500699 4.016324 2.782994 4.359168 1.089290 18 H 4.625619 5.370531 4.047853 5.304837 1.090725 19 O 4.797912 5.185562 4.666824 5.718449 2.435539 20 O 4.901951 5.057773 4.626096 5.937245 2.841273 21 H 5.484305 5.715486 5.046786 6.491196 2.902718 16 17 18 19 20 16 H 0.000000 17 H 1.763534 0.000000 18 H 1.767684 1.775393 0.000000 19 O 3.371187 2.766458 2.651329 0.000000 20 O 3.855887 2.592362 3.155817 1.424767 0.000000 21 H 3.980508 2.599096 2.915387 1.869494 0.961780 21 21 H 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 -0.873280 2.137408 -1.154304 2 6 0 -0.678213 1.890566 -0.111166 3 1 0 0.247420 2.375275 0.195591 4 1 0 -1.492806 2.281177 0.497913 5 6 0 -0.552287 0.384806 0.067169 6 6 0 0.557834 -0.199884 -0.835480 7 1 0 0.300016 0.075288 -1.862569 8 1 0 0.496303 -1.287299 -0.767739 9 6 0 1.933961 0.252054 -0.500163 10 1 0 2.247542 1.243496 -0.798471 11 6 0 2.896391 -0.635888 0.199806 12 1 0 3.152915 -1.509004 -0.413434 13 1 0 2.473993 -1.037445 1.127991 14 1 0 3.823946 -0.122262 0.447381 15 6 0 -0.345873 0.021058 1.531106 16 1 0 0.569289 0.481053 1.902918 17 1 0 -0.257888 -1.057167 1.658553 18 1 0 -1.180781 0.383707 2.132019 19 8 0 -1.831814 -0.079940 -0.395971 20 8 0 -1.903466 -1.499327 -0.295137 21 1 0 -2.495311 -1.606365 0.455384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8700575 1.3232559 1.1704402 ********************************************************************** 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 -- -19.30581 -19.30545 -10.34897 -10.29081 -10.27866 Alpha occ. eigenvalues -- -10.27813 -10.27624 -10.27592 -1.23033 -1.01935 Alpha occ. eigenvalues -- -0.90522 -0.85727 -0.79606 -0.79045 -0.69026 Alpha occ. eigenvalues -- -0.65335 -0.60600 -0.57037 -0.56450 -0.53727 Alpha occ. eigenvalues -- -0.53591 -0.49987 -0.49438 -0.47864 -0.47552 Alpha occ. eigenvalues -- -0.46385 -0.44472 -0.43751 -0.43323 -0.41276 Alpha occ. eigenvalues -- -0.38244 -0.35445 -0.26422 Alpha virt. eigenvalues -- 0.02869 0.03406 0.03711 0.04050 0.05095 Alpha virt. eigenvalues -- 0.05467 0.05556 0.05904 0.06206 0.07653 Alpha virt. eigenvalues -- 0.07988 0.08321 0.08499 0.09972 0.10438 Alpha virt. eigenvalues -- 0.11313 0.11522 0.11778 0.12196 0.13000 Alpha virt. eigenvalues -- 0.13336 0.13626 0.13835 0.14225 0.14305 Alpha virt. eigenvalues -- 0.14834 0.15023 0.15225 0.16058 0.16695 Alpha virt. eigenvalues -- 0.17358 0.17549 0.18050 0.18623 0.19012 Alpha virt. eigenvalues -- 0.19484 0.20268 0.20822 0.21968 0.22415 Alpha virt. eigenvalues -- 0.22985 0.23432 0.23569 0.24276 0.25206 Alpha virt. eigenvalues -- 0.25793 0.26129 0.27174 0.27482 0.27710 Alpha virt. eigenvalues -- 0.27786 0.28513 0.29104 0.29672 0.29935 Alpha virt. eigenvalues -- 0.30096 0.30801 0.31233 0.31882 0.32563 Alpha virt. eigenvalues -- 0.32753 0.33570 0.33832 0.34276 0.34766 Alpha virt. eigenvalues -- 0.35558 0.35875 0.36240 0.36529 0.37073 Alpha virt. eigenvalues -- 0.37594 0.38252 0.38923 0.39393 0.39555 Alpha virt. eigenvalues -- 0.40003 0.40441 0.41014 0.41094 0.41519 Alpha virt. eigenvalues -- 0.41768 0.42215 0.42765 0.43018 0.43511 Alpha virt. eigenvalues -- 0.44026 0.44077 0.44387 0.45168 0.45734 Alpha virt. eigenvalues -- 0.46205 0.46612 0.46879 0.47198 0.48079 Alpha virt. eigenvalues -- 0.48732 0.49297 0.49886 0.50298 0.50430 Alpha virt. eigenvalues -- 0.51007 0.51963 0.52764 0.52924 0.53148 Alpha virt. eigenvalues -- 0.53951 0.54393 0.54490 0.55069 0.56045 Alpha virt. eigenvalues -- 0.56299 0.56649 0.57155 0.57880 0.58236 Alpha virt. eigenvalues -- 0.59139 0.59333 0.60585 0.61217 0.61459 Alpha virt. eigenvalues -- 0.61720 0.62999 0.63134 0.63948 0.64412 Alpha virt. eigenvalues -- 0.65052 0.65973 0.66144 0.67141 0.67922 Alpha virt. eigenvalues -- 0.68145 0.68783 0.70394 0.71215 0.71548 Alpha virt. eigenvalues -- 0.72811 0.73496 0.74144 0.74593 0.74899 Alpha virt. eigenvalues -- 0.76365 0.77086 0.78118 0.78451 0.78665 Alpha virt. eigenvalues -- 0.79275 0.79805 0.80536 0.81107 0.81259 Alpha virt. eigenvalues -- 0.82343 0.82610 0.83444 0.84246 0.84346 Alpha virt. eigenvalues -- 0.85040 0.85705 0.86118 0.86484 0.86944 Alpha virt. eigenvalues -- 0.87718 0.88160 0.89408 0.90518 0.90753 Alpha virt. eigenvalues -- 0.91626 0.91816 0.92523 0.93117 0.93481 Alpha virt. eigenvalues -- 0.93874 0.94095 0.94869 0.95483 0.95824 Alpha virt. eigenvalues -- 0.96465 0.96673 0.97718 0.98436 0.99244 Alpha virt. eigenvalues -- 0.99953 1.00487 1.01570 1.02009 1.02539 Alpha virt. eigenvalues -- 1.03052 1.03742 1.04482 1.04809 1.05161 Alpha virt. eigenvalues -- 1.06397 1.07248 1.07502 1.08191 1.08388 Alpha virt. eigenvalues -- 1.09782 1.11313 1.11953 1.12164 1.12811 Alpha virt. eigenvalues -- 1.13020 1.13346 1.14156 1.14812 1.16106 Alpha virt. eigenvalues -- 1.17013 1.17712 1.18292 1.18708 1.19679 Alpha virt. eigenvalues -- 1.20413 1.20798 1.21230 1.22099 1.22646 Alpha virt. eigenvalues -- 1.23728 1.24242 1.25233 1.26240 1.26523 Alpha virt. eigenvalues -- 1.26715 1.27529 1.28204 1.28711 1.29803 Alpha virt. eigenvalues -- 1.30560 1.31267 1.31810 1.33799 1.34257 Alpha virt. eigenvalues -- 1.35684 1.36297 1.36949 1.37762 1.38223 Alpha virt. eigenvalues -- 1.38358 1.39327 1.40019 1.41497 1.41936 Alpha virt. eigenvalues -- 1.42310 1.42758 1.44215 1.44247 1.45539 Alpha virt. eigenvalues -- 1.45965 1.46948 1.47314 1.47790 1.48827 Alpha virt. eigenvalues -- 1.49968 1.50838 1.52071 1.53296 1.53837 Alpha virt. eigenvalues -- 1.54508 1.54995 1.55155 1.55587 1.57445 Alpha virt. eigenvalues -- 1.58231 1.58752 1.58933 1.59688 1.60239 Alpha virt. eigenvalues -- 1.60659 1.61545 1.61707 1.62376 1.63780 Alpha virt. eigenvalues -- 1.64648 1.65445 1.65961 1.66446 1.66909 Alpha virt. eigenvalues -- 1.67715 1.68522 1.69361 1.70108 1.70369 Alpha virt. eigenvalues -- 1.71156 1.71705 1.72276 1.72995 1.74040 Alpha virt. eigenvalues -- 1.75778 1.76227 1.77132 1.77680 1.78616 Alpha virt. eigenvalues -- 1.79031 1.80000 1.80476 1.81389 1.81896 Alpha virt. eigenvalues -- 1.83670 1.84295 1.85623 1.85926 1.86697 Alpha virt. eigenvalues -- 1.87093 1.87674 1.88172 1.89647 1.90642 Alpha virt. eigenvalues -- 1.91801 1.92843 1.93362 1.93911 1.94852 Alpha virt. eigenvalues -- 1.96273 1.97388 1.98216 1.98484 1.99937 Alpha virt. eigenvalues -- 2.00726 2.01311 2.02164 2.03591 2.04408 Alpha virt. eigenvalues -- 2.05331 2.06534 2.08461 2.08975 2.10251 Alpha virt. eigenvalues -- 2.10753 2.11558 2.12710 2.13530 2.14714 Alpha virt. eigenvalues -- 2.15431 2.16685 2.17189 2.17659 2.18664 Alpha virt. eigenvalues -- 2.20142 2.21261 2.22375 2.23012 2.24760 Alpha virt. eigenvalues -- 2.25054 2.27493 2.27967 2.29824 2.30505 Alpha virt. eigenvalues -- 2.31207 2.33115 2.33499 2.34832 2.35371 Alpha virt. eigenvalues -- 2.36366 2.37224 2.39233 2.41469 2.41902 Alpha virt. eigenvalues -- 2.42623 2.44724 2.45228 2.47441 2.49710 Alpha virt. eigenvalues -- 2.52097 2.54941 2.55230 2.57463 2.58429 Alpha virt. eigenvalues -- 2.61896 2.62419 2.64225 2.66013 2.70673 Alpha virt. eigenvalues -- 2.71512 2.75732 2.76291 2.78446 2.79680 Alpha virt. eigenvalues -- 2.82905 2.84357 2.88379 2.89683 2.92404 Alpha virt. eigenvalues -- 2.95663 3.01519 3.02885 3.03880 3.06890 Alpha virt. eigenvalues -- 3.09157 3.11258 3.14156 3.16488 3.17487 Alpha virt. eigenvalues -- 3.19235 3.21548 3.22937 3.23385 3.24476 Alpha virt. eigenvalues -- 3.25441 3.29392 3.30532 3.31612 3.33608 Alpha virt. eigenvalues -- 3.35046 3.35814 3.37718 3.38308 3.39965 Alpha virt. eigenvalues -- 3.41548 3.42815 3.44007 3.44816 3.45902 Alpha virt. eigenvalues -- 3.46209 3.48709 3.49419 3.51145 3.51655 Alpha virt. eigenvalues -- 3.52496 3.53876 3.55019 3.55902 3.56921 Alpha virt. eigenvalues -- 3.58026 3.58912 3.59955 3.60301 3.62339 Alpha virt. eigenvalues -- 3.63488 3.64710 3.65171 3.66765 3.67760 Alpha virt. eigenvalues -- 3.68697 3.69346 3.70183 3.70928 3.72551 Alpha virt. eigenvalues -- 3.73312 3.75137 3.76346 3.77316 3.78797 Alpha virt. eigenvalues -- 3.80145 3.80694 3.80981 3.81747 3.83156 Alpha virt. eigenvalues -- 3.83892 3.85353 3.86067 3.87145 3.89312 Alpha virt. eigenvalues -- 3.89976 3.91181 3.92421 3.93720 3.94972 Alpha virt. eigenvalues -- 3.96138 3.96270 3.98238 3.98690 3.99620 Alpha virt. eigenvalues -- 4.00565 4.00784 4.03812 4.05138 4.05727 Alpha virt. eigenvalues -- 4.07352 4.08560 4.08745 4.11973 4.12519 Alpha virt. eigenvalues -- 4.14834 4.15447 4.17294 4.17655 4.19956 Alpha virt. eigenvalues -- 4.20516 4.21214 4.22105 4.22642 4.23599 Alpha virt. eigenvalues -- 4.25262 4.27382 4.29528 4.30433 4.31704 Alpha virt. eigenvalues -- 4.32774 4.33620 4.35422 4.37654 4.39954 Alpha virt. eigenvalues -- 4.41800 4.44067 4.44984 4.45571 4.46918 Alpha virt. eigenvalues -- 4.47202 4.49119 4.51882 4.52377 4.54230 Alpha virt. eigenvalues -- 4.55134 4.56283 4.58539 4.59467 4.61938 Alpha virt. eigenvalues -- 4.62515 4.63719 4.64322 4.65186 4.66798 Alpha virt. eigenvalues -- 4.67451 4.68085 4.69676 4.71175 4.71988 Alpha virt. eigenvalues -- 4.74241 4.74743 4.76809 4.77460 4.81684 Alpha virt. eigenvalues -- 4.83488 4.84717 4.85407 4.86478 4.89238 Alpha virt. eigenvalues -- 4.89624 4.90583 4.92731 4.94991 4.96228 Alpha virt. eigenvalues -- 4.97929 4.99438 5.00860 5.01935 5.04078 Alpha virt. eigenvalues -- 5.04900 5.05811 5.06683 5.09299 5.09609 Alpha virt. eigenvalues -- 5.12071 5.13153 5.14634 5.15445 5.18064 Alpha virt. eigenvalues -- 5.20303 5.20870 5.21140 5.22722 5.24454 Alpha virt. eigenvalues -- 5.25513 5.26217 5.29051 5.30813 5.31653 Alpha virt. eigenvalues -- 5.33444 5.33830 5.34910 5.37997 5.38455 Alpha virt. eigenvalues -- 5.41062 5.44007 5.44572 5.47206 5.48040 Alpha virt. eigenvalues -- 5.50213 5.53436 5.54299 5.55280 5.58910 Alpha virt. eigenvalues -- 5.59800 5.63628 5.66228 5.68753 5.70574 Alpha virt. eigenvalues -- 5.73893 5.84451 5.85160 5.85546 5.88250 Alpha virt. eigenvalues -- 5.88539 5.90873 5.94032 5.95444 5.97420 Alpha virt. eigenvalues -- 5.99810 6.02657 6.04520 6.09208 6.09859 Alpha virt. eigenvalues -- 6.12636 6.14463 6.21978 6.33538 6.35812 Alpha virt. eigenvalues -- 6.37157 6.41327 6.47368 6.53550 6.54041 Alpha virt. eigenvalues -- 6.57028 6.62498 6.64893 6.67778 6.70773 Alpha virt. eigenvalues -- 6.73259 6.76165 6.78008 6.79622 6.85998 Alpha virt. eigenvalues -- 6.94886 6.96360 6.99469 7.02438 7.05535 Alpha virt. eigenvalues -- 7.13354 7.15813 7.22374 7.32616 7.42073 Alpha virt. eigenvalues -- 7.53239 7.65225 7.78820 7.87067 8.27002 Alpha virt. eigenvalues -- 8.43499 15.39731 15.68699 16.44024 17.20411 Alpha virt. eigenvalues -- 17.36816 18.05829 18.72044 19.80963 Beta occ. eigenvalues -- -19.30570 -19.30542 -10.34777 -10.27983 -10.27937 Beta occ. eigenvalues -- -10.27893 -10.27622 -10.27588 -1.23008 -1.01865 Beta occ. eigenvalues -- -0.89493 -0.84757 -0.79537 -0.78844 -0.67663 Beta occ. eigenvalues -- -0.64393 -0.60156 -0.56721 -0.56208 -0.53530 Beta occ. eigenvalues -- -0.53031 -0.49542 -0.48375 -0.47743 -0.47124 Beta occ. eigenvalues -- -0.46292 -0.44234 -0.43278 -0.42865 -0.41067 Beta occ. eigenvalues -- -0.37942 -0.35187 Beta virt. eigenvalues -- 0.02266 0.03027 0.03611 0.03940 0.04335 Beta virt. eigenvalues -- 0.05377 0.05675 0.05843 0.06144 0.06471 Beta virt. eigenvalues -- 0.07919 0.08238 0.08547 0.08766 0.10197 Beta virt. eigenvalues -- 0.10603 0.11449 0.11718 0.11919 0.12375 Beta virt. eigenvalues -- 0.13156 0.13553 0.13811 0.14119 0.14335 Beta virt. eigenvalues -- 0.14542 0.15040 0.15159 0.15422 0.16495 Beta virt. eigenvalues -- 0.16873 0.17619 0.17787 0.18274 0.18786 Beta virt. eigenvalues -- 0.19200 0.19674 0.20429 0.20988 0.22186 Beta virt. eigenvalues -- 0.22531 0.23251 0.23597 0.23688 0.24439 Beta virt. eigenvalues -- 0.25336 0.26162 0.26337 0.27256 0.27564 Beta virt. eigenvalues -- 0.27869 0.28222 0.28725 0.29348 0.29945 Beta virt. eigenvalues -- 0.30060 0.30317 0.30928 0.31418 0.32091 Beta virt. eigenvalues -- 0.32845 0.33125 0.33724 0.34037 0.34377 Beta virt. eigenvalues -- 0.34999 0.35668 0.36011 0.36462 0.36706 Beta virt. eigenvalues -- 0.37161 0.37757 0.38457 0.39055 0.39556 Beta virt. eigenvalues -- 0.39652 0.40267 0.40553 0.41145 0.41231 Beta virt. eigenvalues -- 0.41695 0.42162 0.42480 0.42856 0.43191 Beta virt. eigenvalues -- 0.43562 0.44150 0.44521 0.44554 0.45327 Beta virt. eigenvalues -- 0.45919 0.46249 0.46809 0.46956 0.47319 Beta virt. eigenvalues -- 0.48405 0.48794 0.49479 0.49979 0.50379 Beta virt. eigenvalues -- 0.50495 0.51143 0.52138 0.52842 0.53030 Beta virt. eigenvalues -- 0.53245 0.54043 0.54465 0.54567 0.55322 Beta virt. eigenvalues -- 0.56130 0.56462 0.56788 0.57261 0.57967 Beta virt. eigenvalues -- 0.58414 0.59237 0.59368 0.60697 0.61391 Beta virt. eigenvalues -- 0.61588 0.61860 0.63070 0.63299 0.64067 Beta virt. eigenvalues -- 0.64549 0.65011 0.65962 0.66221 0.67330 Beta virt. eigenvalues -- 0.67959 0.68213 0.68833 0.70431 0.71351 Beta virt. eigenvalues -- 0.71772 0.72852 0.73646 0.74391 0.74886 Beta virt. eigenvalues -- 0.74963 0.76443 0.77205 0.78222 0.78644 Beta virt. eigenvalues -- 0.78687 0.79356 0.79851 0.80570 0.81141 Beta virt. eigenvalues -- 0.81320 0.82412 0.82670 0.83478 0.84413 Beta virt. eigenvalues -- 0.84420 0.85074 0.85765 0.86155 0.86554 Beta virt. eigenvalues -- 0.87010 0.87848 0.88230 0.89461 0.90604 Beta virt. eigenvalues -- 0.90813 0.91734 0.91916 0.92592 0.93134 Beta virt. eigenvalues -- 0.93643 0.93949 0.94210 0.94893 0.95564 Beta virt. eigenvalues -- 0.95971 0.96704 0.96786 0.97923 0.98539 Beta virt. eigenvalues -- 0.99284 1.00021 1.00486 1.01630 1.02160 Beta virt. eigenvalues -- 1.02470 1.03122 1.03799 1.04504 1.04855 Beta virt. eigenvalues -- 1.05230 1.06654 1.07395 1.07637 1.08313 Beta virt. eigenvalues -- 1.08424 1.09892 1.11394 1.12003 1.12181 Beta virt. eigenvalues -- 1.12898 1.13095 1.13334 1.14185 1.14983 Beta virt. eigenvalues -- 1.16194 1.17023 1.17781 1.18344 1.18758 Beta virt. eigenvalues -- 1.19766 1.20450 1.20900 1.21243 1.22174 Beta virt. eigenvalues -- 1.22722 1.23771 1.24280 1.25277 1.26277 Beta virt. eigenvalues -- 1.26514 1.26794 1.27576 1.28229 1.28729 Beta virt. eigenvalues -- 1.29802 1.30724 1.31340 1.31900 1.33905 Beta virt. eigenvalues -- 1.34292 1.35740 1.36283 1.37184 1.37787 Beta virt. eigenvalues -- 1.38281 1.38461 1.39537 1.40183 1.41641 Beta virt. eigenvalues -- 1.41981 1.42398 1.42868 1.44274 1.44314 Beta virt. eigenvalues -- 1.45570 1.46018 1.47099 1.47342 1.47839 Beta virt. eigenvalues -- 1.48958 1.50106 1.51025 1.52171 1.53462 Beta virt. eigenvalues -- 1.53888 1.54953 1.55108 1.55299 1.55702 Beta virt. eigenvalues -- 1.57552 1.58316 1.58796 1.59007 1.59779 Beta virt. eigenvalues -- 1.60343 1.60760 1.61599 1.61876 1.62450 Beta virt. eigenvalues -- 1.63914 1.64743 1.65792 1.66141 1.66650 Beta virt. eigenvalues -- 1.67098 1.67785 1.68579 1.69450 1.70235 Beta virt. eigenvalues -- 1.70492 1.71252 1.71773 1.72346 1.73071 Beta virt. eigenvalues -- 1.74092 1.76147 1.76261 1.77236 1.77855 Beta virt. eigenvalues -- 1.78689 1.79167 1.80337 1.80716 1.81592 Beta virt. eigenvalues -- 1.82108 1.83729 1.84509 1.85703 1.86085 Beta virt. eigenvalues -- 1.86879 1.87452 1.87836 1.88286 1.89847 Beta virt. eigenvalues -- 1.90853 1.91982 1.92901 1.93567 1.94084 Beta virt. eigenvalues -- 1.95122 1.96506 1.97608 1.98276 1.98606 Beta virt. eigenvalues -- 2.00161 2.00791 2.01455 2.02287 2.03771 Beta virt. eigenvalues -- 2.04481 2.05474 2.06656 2.08574 2.09102 Beta virt. eigenvalues -- 2.10303 2.10795 2.11687 2.13002 2.13590 Beta virt. eigenvalues -- 2.14987 2.15672 2.16765 2.17432 2.17891 Beta virt. eigenvalues -- 2.18838 2.20270 2.21353 2.22466 2.23078 Beta virt. eigenvalues -- 2.24790 2.25612 2.27742 2.28023 2.29885 Beta virt. eigenvalues -- 2.30589 2.31317 2.33350 2.33643 2.35139 Beta virt. eigenvalues -- 2.35591 2.36458 2.37351 2.39448 2.41605 Beta virt. eigenvalues -- 2.42105 2.42715 2.45061 2.45459 2.47594 Beta virt. eigenvalues -- 2.49792 2.52194 2.55135 2.55304 2.57615 Beta virt. eigenvalues -- 2.58576 2.61994 2.62678 2.64555 2.66225 Beta virt. eigenvalues -- 2.70846 2.71565 2.76093 2.76512 2.78555 Beta virt. eigenvalues -- 2.79840 2.83035 2.84409 2.88608 2.89907 Beta virt. eigenvalues -- 2.92757 2.95778 3.01860 3.03086 3.04088 Beta virt. eigenvalues -- 3.07143 3.09448 3.12413 3.14624 3.16708 Beta virt. eigenvalues -- 3.18424 3.19658 3.21855 3.23731 3.24621 Beta virt. eigenvalues -- 3.25299 3.26304 3.30101 3.30986 3.32131 Beta virt. eigenvalues -- 3.34236 3.35451 3.36054 3.37989 3.38795 Beta virt. eigenvalues -- 3.40215 3.42303 3.43286 3.44469 3.45079 Beta virt. eigenvalues -- 3.46056 3.46620 3.49268 3.49712 3.51461 Beta virt. eigenvalues -- 3.51979 3.53093 3.54671 3.55217 3.56210 Beta virt. eigenvalues -- 3.57353 3.58351 3.59274 3.60609 3.60984 Beta virt. eigenvalues -- 3.62658 3.63748 3.65019 3.65476 3.66916 Beta virt. eigenvalues -- 3.68296 3.69054 3.69643 3.70463 3.71380 Beta virt. eigenvalues -- 3.73211 3.73720 3.75553 3.76581 3.77732 Beta virt. eigenvalues -- 3.79284 3.80516 3.80986 3.81354 3.82230 Beta virt. eigenvalues -- 3.83495 3.84153 3.85847 3.86564 3.87796 Beta virt. eigenvalues -- 3.89719 3.90393 3.91650 3.92854 3.94115 Beta virt. eigenvalues -- 3.95138 3.96297 3.96570 3.98457 3.99100 Beta virt. eigenvalues -- 4.00041 4.00969 4.01307 4.03943 4.05505 Beta virt. eigenvalues -- 4.06008 4.07677 4.08746 4.09558 4.12126 Beta virt. eigenvalues -- 4.13123 4.15109 4.15713 4.17729 4.17935 Beta virt. eigenvalues -- 4.20375 4.20803 4.21568 4.22376 4.22947 Beta virt. eigenvalues -- 4.23920 4.25601 4.27585 4.29717 4.30715 Beta virt. eigenvalues -- 4.32092 4.32991 4.33918 4.36022 4.38148 Beta virt. eigenvalues -- 4.40439 4.42196 4.44190 4.45177 4.45956 Beta virt. eigenvalues -- 4.47303 4.47388 4.49378 4.52019 4.52538 Beta virt. eigenvalues -- 4.54592 4.55488 4.56668 4.59094 4.59767 Beta virt. eigenvalues -- 4.62065 4.62811 4.63809 4.64625 4.65367 Beta virt. eigenvalues -- 4.66865 4.67626 4.68348 4.70040 4.71350 Beta virt. eigenvalues -- 4.72232 4.74555 4.75044 4.77039 4.77662 Beta virt. eigenvalues -- 4.81968 4.83600 4.84907 4.85702 4.86527 Beta virt. eigenvalues -- 4.89474 4.89906 4.90940 4.92903 4.95168 Beta virt. eigenvalues -- 4.96813 4.98373 4.99747 5.01366 5.02090 Beta virt. eigenvalues -- 5.04353 5.05143 5.05956 5.06850 5.09608 Beta virt. eigenvalues -- 5.09884 5.12173 5.13560 5.14834 5.15667 Beta virt. eigenvalues -- 5.18403 5.20485 5.21040 5.21338 5.22865 Beta virt. eigenvalues -- 5.24880 5.25763 5.26318 5.29246 5.30902 Beta virt. eigenvalues -- 5.31910 5.33743 5.33944 5.35016 5.38191 Beta virt. eigenvalues -- 5.38694 5.41372 5.44161 5.44916 5.47344 Beta virt. eigenvalues -- 5.48265 5.50428 5.53583 5.54560 5.55554 Beta virt. eigenvalues -- 5.59020 5.60019 5.63761 5.66362 5.69209 Beta virt. eigenvalues -- 5.70657 5.74237 5.84667 5.85217 5.85658 Beta virt. eigenvalues -- 5.88380 5.88637 5.91052 5.94460 5.95485 Beta virt. eigenvalues -- 5.97673 5.99908 6.02912 6.04706 6.09355 Beta virt. eigenvalues -- 6.09953 6.12784 6.14661 6.22025 6.33588 Beta virt. eigenvalues -- 6.36190 6.37333 6.41482 6.47405 6.53798 Beta virt. eigenvalues -- 6.54073 6.57080 6.62551 6.64945 6.67789 Beta virt. eigenvalues -- 6.70798 6.73285 6.76180 6.78040 6.79665 Beta virt. eigenvalues -- 6.86013 6.94899 6.96369 6.99479 7.02456 Beta virt. eigenvalues -- 7.05553 7.13371 7.15833 7.22397 7.32633 Beta virt. eigenvalues -- 7.42104 7.53278 7.65236 7.78833 7.87099 Beta virt. eigenvalues -- 8.27013 8.43511 15.39741 15.68710 16.45754 Beta virt. eigenvalues -- 17.20437 17.36936 18.05859 18.72251 19.81142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.405998 0.450465 -0.012707 0.007110 -0.093396 -0.037305 2 C 0.450465 6.701099 0.408258 0.450239 -0.668728 -0.019519 3 H -0.012707 0.408258 0.358807 -0.002510 -0.045161 0.014468 4 H 0.007110 0.450239 -0.002510 0.401362 -0.061605 0.010093 5 C -0.093396 -0.668728 -0.045161 -0.061605 6.513259 -0.277402 6 C -0.037305 -0.019519 0.014468 0.010093 -0.277402 6.086785 7 H -0.014652 -0.032038 0.001263 -0.002883 -0.080527 0.487546 8 H -0.001420 0.012151 0.001821 0.001176 -0.040049 0.487917 9 C -0.010602 -0.043711 -0.020238 0.005604 0.246225 -0.338455 10 H 0.002194 -0.006839 -0.003309 0.001022 0.016099 -0.044711 11 C 0.001089 0.010851 0.001089 -0.000147 -0.039690 0.066370 12 H 0.000219 0.000622 -0.000364 0.000087 -0.002711 0.005225 13 H 0.000032 0.000481 0.000629 -0.000076 0.011929 -0.023792 14 H 0.000037 0.001642 -0.000074 -0.000035 -0.005775 0.004433 15 C 0.033145 -0.019019 -0.023165 -0.044233 -0.642642 0.001649 16 H 0.001392 -0.034819 -0.007975 0.000011 0.101561 -0.014347 17 H 0.004754 0.028294 -0.002093 0.000179 -0.102268 -0.058324 18 H -0.004007 -0.027029 0.000765 -0.020090 -0.193531 0.015943 19 O 0.018169 0.011681 -0.003087 0.014891 -0.530250 0.152309 20 O -0.008190 0.010411 0.002932 -0.002333 -0.091716 0.032649 21 H -0.000365 0.002155 0.000236 -0.000088 -0.005176 0.002590 7 8 9 10 11 12 1 H -0.014652 -0.001420 -0.010602 0.002194 0.001089 0.000219 2 C -0.032038 0.012151 -0.043711 -0.006839 0.010851 0.000622 3 H 0.001263 0.001821 -0.020238 -0.003309 0.001089 -0.000364 4 H -0.002883 0.001176 0.005604 0.001022 -0.000147 0.000087 5 C -0.080527 -0.040049 0.246225 0.016099 -0.039690 -0.002711 6 C 0.487546 0.487917 -0.338455 -0.044711 0.066370 0.005225 7 H 0.485915 -0.002051 -0.131518 -0.012064 0.013805 0.001616 8 H -0.002051 0.553510 -0.108185 0.007243 -0.013156 -0.011867 9 C -0.131518 -0.108185 7.074159 0.194561 -0.193904 -0.066819 10 H -0.012064 0.007243 0.194561 0.563236 -0.068924 0.001061 11 C 0.013805 -0.013156 -0.193904 -0.068924 5.886987 0.411742 12 H 0.001616 -0.011867 -0.066819 0.001061 0.411742 0.345677 13 H 0.001534 0.000295 0.021381 0.003447 0.324545 0.006450 14 H 0.000612 -0.000607 -0.023150 -0.015054 0.454083 0.009372 15 C 0.007919 -0.047984 -0.073065 0.005446 0.016984 0.003992 16 H -0.004440 0.006533 -0.003214 0.001336 -0.003734 -0.001702 17 H -0.002440 -0.021937 0.007988 -0.000565 -0.000917 0.001075 18 H 0.005342 -0.003841 0.000377 -0.000335 0.002754 0.000412 19 O -0.015855 0.014711 0.004103 0.001832 0.001748 -0.000274 20 O 0.000322 -0.042693 -0.001738 0.000003 -0.000563 0.000401 21 H 0.001657 0.002194 0.003597 0.000044 -0.000333 0.000003 13 14 15 16 17 18 1 H 0.000032 0.000037 0.033145 0.001392 0.004754 -0.004007 2 C 0.000481 0.001642 -0.019019 -0.034819 0.028294 -0.027029 3 H 0.000629 -0.000074 -0.023165 -0.007975 -0.002093 0.000765 4 H -0.000076 -0.000035 -0.044233 0.000011 0.000179 -0.020090 5 C 0.011929 -0.005775 -0.642642 0.101561 -0.102268 -0.193531 6 C -0.023792 0.004433 0.001649 -0.014347 -0.058324 0.015943 7 H 0.001534 0.000612 0.007919 -0.004440 -0.002440 0.005342 8 H 0.000295 -0.000607 -0.047984 0.006533 -0.021937 -0.003841 9 C 0.021381 -0.023150 -0.073065 -0.003214 0.007988 0.000377 10 H 0.003447 -0.015054 0.005446 0.001336 -0.000565 -0.000335 11 C 0.324545 0.454083 0.016984 -0.003734 -0.000917 0.002754 12 H 0.006450 0.009372 0.003992 -0.001702 0.001075 0.000412 13 H 0.357312 -0.010435 0.001994 -0.005102 -0.000369 0.001301 14 H -0.010435 0.352605 0.002773 0.000742 0.000199 0.000102 15 C 0.001994 0.002773 6.777214 0.310761 0.423132 0.566124 16 H -0.005102 0.000742 0.310761 0.404563 -0.002996 -0.041551 17 H -0.000369 0.000199 0.423132 -0.002996 0.377066 -0.016935 18 H 0.001301 0.000102 0.566124 -0.041551 -0.016935 0.511120 19 O 0.000296 -0.000002 0.100866 -0.006219 0.002776 0.012248 20 O -0.000651 -0.000044 -0.040234 -0.006652 0.010360 0.002520 21 H 0.000141 -0.000032 0.010888 -0.000802 0.004758 0.003307 19 20 21 1 H 0.018169 -0.008190 -0.000365 2 C 0.011681 0.010411 0.002155 3 H -0.003087 0.002932 0.000236 4 H 0.014891 -0.002333 -0.000088 5 C -0.530250 -0.091716 -0.005176 6 C 0.152309 0.032649 0.002590 7 H -0.015855 0.000322 0.001657 8 H 0.014711 -0.042693 0.002194 9 C 0.004103 -0.001738 0.003597 10 H 0.001832 0.000003 0.000044 11 C 0.001748 -0.000563 -0.000333 12 H -0.000274 0.000401 0.000003 13 H 0.000296 -0.000651 0.000141 14 H -0.000002 -0.000044 -0.000032 15 C 0.100866 -0.040234 0.010888 16 H -0.006219 -0.006652 -0.000802 17 H 0.002776 0.010360 0.004758 18 H 0.012248 0.002520 0.003307 19 O 8.978829 -0.167272 0.013064 20 O -0.167272 8.435348 0.175896 21 H 0.013064 0.175896 0.642216 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001026 0.002953 -0.000435 -0.000128 -0.002195 -0.001418 2 C 0.002953 0.023754 0.005843 -0.007082 -0.020948 -0.005547 3 H -0.000435 0.005843 -0.001685 0.000796 -0.005308 -0.004873 4 H -0.000128 -0.007082 0.000796 -0.000654 0.005392 0.000297 5 C -0.002195 -0.020948 -0.005308 0.005392 0.078252 0.044511 6 C -0.001418 -0.005547 -0.004873 0.000297 0.044511 -0.046933 7 H -0.000918 -0.004738 -0.002651 0.001267 0.012926 0.022930 8 H 0.000513 0.000884 0.000435 -0.000335 -0.009142 0.013931 9 C 0.000904 0.000030 0.003371 0.001644 -0.055720 -0.117675 10 H 0.000400 0.003536 0.001756 -0.000333 -0.006007 -0.000372 11 C -0.000139 -0.001255 -0.000709 0.000268 0.001366 0.035891 12 H -0.000019 -0.000433 -0.000218 0.000045 0.002547 0.007445 13 H -0.000041 0.000702 0.000150 0.000005 -0.004197 -0.002240 14 H 0.000001 -0.000375 -0.000135 0.000001 0.001578 0.001977 15 C 0.000073 0.005453 0.001405 -0.001166 -0.010868 -0.004473 16 H 0.000375 0.000412 0.001478 -0.000949 -0.005905 0.001776 17 H 0.000177 0.000185 0.000394 -0.000426 -0.001669 -0.001232 18 H -0.000599 -0.001437 -0.001738 0.002596 0.003267 -0.001254 19 O -0.000505 0.003915 0.000700 -0.000756 -0.007855 -0.001090 20 O 0.000004 0.000823 0.000175 -0.000038 -0.002394 -0.000266 21 H 0.000029 -0.000083 -0.000008 -0.000008 0.000505 -0.000213 7 8 9 10 11 12 1 H -0.000918 0.000513 0.000904 0.000400 -0.000139 -0.000019 2 C -0.004738 0.000884 0.000030 0.003536 -0.001255 -0.000433 3 H -0.002651 0.000435 0.003371 0.001756 -0.000709 -0.000218 4 H 0.001267 -0.000335 0.001644 -0.000333 0.000268 0.000045 5 C 0.012926 -0.009142 -0.055720 -0.006007 0.001366 0.002547 6 C 0.022930 0.013931 -0.117675 -0.000372 0.035891 0.007445 7 H 0.026777 0.001838 -0.017991 -0.002040 0.002320 0.000224 8 H 0.001838 0.011109 -0.039997 0.002639 0.006488 0.000444 9 C -0.017991 -0.039997 1.439090 -0.032638 -0.106337 -0.013766 10 H -0.002040 0.002639 -0.032638 -0.072390 0.002710 -0.000299 11 C 0.002320 0.006488 -0.106337 0.002710 -0.002549 0.019275 12 H 0.000224 0.000444 -0.013766 -0.000299 0.019275 0.028344 13 H -0.000389 0.000714 -0.002373 -0.000014 0.005498 -0.003931 14 H 0.000245 -0.000090 0.001945 -0.001797 0.002698 0.002128 15 C -0.001403 0.002363 0.005210 -0.000121 0.000520 -0.000757 16 H 0.000207 -0.000118 -0.013139 0.000383 0.004001 0.000318 17 H 0.000210 -0.000248 -0.003122 0.000157 0.000634 0.000071 18 H 0.000296 -0.000084 0.006119 -0.000080 -0.001333 -0.000051 19 O -0.004257 0.001203 0.004084 0.000121 -0.000621 -0.000144 20 O -0.000860 -0.000386 0.000820 0.000021 -0.000244 -0.000068 21 H 0.000189 -0.000136 -0.000140 0.000005 0.000093 0.000015 13 14 15 16 17 18 1 H -0.000041 0.000001 0.000073 0.000375 0.000177 -0.000599 2 C 0.000702 -0.000375 0.005453 0.000412 0.000185 -0.001437 3 H 0.000150 -0.000135 0.001405 0.001478 0.000394 -0.001738 4 H 0.000005 0.000001 -0.001166 -0.000949 -0.000426 0.002596 5 C -0.004197 0.001578 -0.010868 -0.005905 -0.001669 0.003267 6 C -0.002240 0.001977 -0.004473 0.001776 -0.001232 -0.001254 7 H -0.000389 0.000245 -0.001403 0.000207 0.000210 0.000296 8 H 0.000714 -0.000090 0.002363 -0.000118 -0.000248 -0.000084 9 C -0.002373 0.001945 0.005210 -0.013139 -0.003122 0.006119 10 H -0.000014 -0.001797 -0.000121 0.000383 0.000157 -0.000080 11 C 0.005498 0.002698 0.000520 0.004001 0.000634 -0.001333 12 H -0.003931 0.002128 -0.000757 0.000318 0.000071 -0.000051 13 H 0.032292 -0.002295 0.002594 0.001443 -0.000236 -0.000139 14 H -0.002295 0.002207 -0.000774 -0.000140 -0.000038 -0.000065 15 C 0.002594 -0.000774 0.025129 0.001334 -0.000874 -0.002864 16 H 0.001443 -0.000140 0.001334 -0.006468 -0.000951 0.001436 17 H -0.000236 -0.000038 -0.000874 -0.000951 0.003580 -0.000782 18 H -0.000139 -0.000065 -0.002864 0.001436 -0.000782 0.002682 19 O 0.000011 -0.000018 -0.001781 0.001241 -0.000011 -0.003643 20 O 0.000035 -0.000005 0.000053 0.000035 0.000096 -0.000446 21 H 0.000009 0.000001 0.000462 -0.000041 0.000051 0.000202 19 20 21 1 H -0.000505 0.000004 0.000029 2 C 0.003915 0.000823 -0.000083 3 H 0.000700 0.000175 -0.000008 4 H -0.000756 -0.000038 -0.000008 5 C -0.007855 -0.002394 0.000505 6 C -0.001090 -0.000266 -0.000213 7 H -0.004257 -0.000860 0.000189 8 H 0.001203 -0.000386 -0.000136 9 C 0.004084 0.000820 -0.000140 10 H 0.000121 0.000021 0.000005 11 C -0.000621 -0.000244 0.000093 12 H -0.000144 -0.000068 0.000015 13 H 0.000011 0.000035 0.000009 14 H -0.000018 -0.000005 0.000001 15 C -0.001781 0.000053 0.000462 16 H 0.001241 0.000035 -0.000041 17 H -0.000011 0.000096 0.000051 18 H -0.003643 -0.000446 0.000202 19 O 0.012590 0.001179 -0.000927 20 O 0.001179 0.001533 0.000275 21 H -0.000927 0.000275 -0.000034 Mulliken charges and spin densities: 1 2 1 H 0.258039 0.000058 2 C -1.236646 0.006592 3 H 0.330414 -0.001258 4 H 0.242228 0.000435 5 C 1.991555 0.018136 6 C -0.554122 -0.058828 7 H 0.290937 0.034182 8 H 0.206239 -0.007974 9 C -0.543397 1.060318 10 H 0.354278 -0.104362 11 C -0.870678 -0.031424 12 H 0.295783 0.041167 13 H 0.308658 0.027599 14 H 0.228607 0.007050 15 C -1.372545 0.019513 16 H 0.306655 -0.013273 17 H 0.348264 -0.004034 18 H 0.185004 0.002081 19 O -0.604566 0.003437 20 O -0.308756 0.000341 21 H 0.144048 0.000246 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.405965 0.005827 5 C 1.991555 0.018136 6 C -0.056945 -0.032621 9 C -0.189118 0.955956 11 C -0.037631 0.044391 15 C -0.532622 0.004287 19 O -0.604566 0.003437 20 O -0.164707 0.000587 Electronic spatial extent (au): = 1161.0590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6963 Y= 0.3337 Z= 1.7086 Tot= 1.8749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5749 YY= -49.8762 ZZ= -51.3165 XY= 1.1689 XZ= -3.9563 YZ= -2.3667 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0143 YY= 0.7130 ZZ= -0.7273 XY= 1.1689 XZ= -3.9563 YZ= -2.3667 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.0262 YYY= -6.8603 ZZZ= -2.5020 XYY= -7.8484 XXY= -7.8381 XXZ= 11.4665 XZZ= -7.3711 YZZ= -1.5562 YYZ= 2.2813 XYZ= 5.3635 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -871.0357 YYYY= -373.6129 ZZZZ= -256.3133 XXXY= 42.5664 XXXZ= -18.0048 YYYX= 19.3483 YYYZ= -5.9993 ZZZX= 4.3822 ZZZY= -1.1077 XXYY= -196.3574 XXZZ= -196.2509 YYZZ= -103.0630 XXYZ= -10.0307 YYXZ= -10.4485 ZZXY= 3.4902 N-N= 4.133328183467D+02 E-N=-1.729255637951D+03 KE= 3.844606349927D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00016 0.71157 0.25391 0.23735 2 C(13) -0.00043 -0.48003 -0.17129 -0.16012 3 H(1) 0.00005 0.21677 0.07735 0.07231 4 H(1) -0.00007 -0.33140 -0.11825 -0.11054 5 C(13) 0.05739 64.51477 23.02047 21.51981 6 C(13) -0.02763 -31.05703 -11.08192 -10.35951 7 H(1) 0.01294 57.85597 20.64445 19.29867 8 H(1) 0.00270 12.06922 4.30660 4.02586 9 C(13) 0.02942 33.07727 11.80279 11.03339 10 H(1) -0.01378 -61.61256 -21.98489 -20.55174 11 C(13) -0.02830 -31.81604 -11.35275 -10.61269 12 H(1) 0.02469 110.34356 39.37333 36.80665 13 H(1) 0.01992 89.04149 31.77222 29.70104 14 H(1) 0.00080 3.57620 1.27608 1.19289 15 C(13) -0.00169 -1.90222 -0.67876 -0.63451 16 H(1) 0.00027 1.21524 0.43363 0.40536 17 H(1) 0.00033 1.47600 0.52667 0.49234 18 H(1) -0.00009 -0.40317 -0.14386 -0.13448 19 O(17) -0.00026 0.15546 0.05547 0.05186 20 O(17) -0.00022 0.13387 0.04777 0.04465 21 H(1) 0.00008 0.33717 0.12031 0.11247 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002234 0.000198 -0.002431 2 Atom 0.007162 -0.000706 -0.006456 3 Atom 0.001994 0.004859 -0.006853 4 Atom 0.002203 -0.000002 -0.002201 5 Atom 0.029328 -0.022604 -0.006724 6 Atom 0.009905 -0.009844 -0.000061 7 Atom 0.008386 -0.007947 -0.000438 8 Atom 0.003926 0.002783 -0.006709 9 Atom -0.390726 -0.343659 0.734385 10 Atom -0.055208 0.059857 -0.004650 11 Atom -0.003851 -0.002990 0.006841 12 Atom -0.000874 0.009277 -0.008403 13 Atom -0.005577 0.001451 0.004125 14 Atom 0.010662 -0.008245 -0.002417 15 Atom 0.005818 -0.006917 0.001099 16 Atom -0.000023 -0.008214 0.008238 17 Atom 0.000878 -0.001178 0.000300 18 Atom 0.001887 -0.002910 0.001022 19 Atom 0.031552 -0.017733 -0.013820 20 Atom 0.001719 0.003436 -0.005154 21 Atom 0.001652 -0.000550 -0.001102 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004154 0.001687 -0.001468 2 Atom -0.002494 0.000536 0.001745 3 Atom -0.008721 -0.001179 0.002556 4 Atom -0.002816 -0.001230 0.000976 5 Atom -0.030997 -0.045494 0.023604 6 Atom 0.006723 0.003308 0.004782 7 Atom 0.002079 0.012131 0.000748 8 Atom 0.012637 0.001913 0.001626 9 Atom -0.186856 -0.467453 0.521940 10 Atom 0.029223 -0.033599 -0.010841 11 Atom -0.012804 0.001619 -0.001212 12 Atom -0.011628 0.002231 -0.000990 13 Atom -0.003588 0.004585 -0.012384 14 Atom -0.004923 0.008795 -0.001848 15 Atom 0.004963 -0.001881 0.001924 16 Atom 0.000605 -0.009522 0.000430 17 Atom 0.002550 -0.003811 -0.003499 18 Atom -0.000149 -0.003319 0.000354 19 Atom 0.001912 -0.014668 -0.002749 20 Atom -0.003216 0.000034 -0.000382 21 Atom 0.001624 -0.000819 -0.000542 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0032 -1.681 -0.600 -0.561 0.3518 0.7059 0.6148 1 H(1) Bbb -0.0029 -1.562 -0.557 -0.521 -0.5478 -0.3773 0.7467 Bcc 0.0061 3.243 1.157 1.082 0.7590 -0.5995 0.2539 Baa -0.0070 -0.946 -0.338 -0.316 -0.0879 -0.2962 0.9511 2 C(13) Bbb -0.0008 -0.112 -0.040 -0.037 0.2641 0.9137 0.3090 Bcc 0.0079 1.058 0.378 0.353 0.9605 -0.2784 0.0020 Baa -0.0075 -4.001 -1.428 -1.335 -0.1745 -0.3160 0.9326 3 H(1) Bbb -0.0051 -2.745 -0.979 -0.915 0.7511 0.5696 0.3336 Bcc 0.0126 6.745 2.407 2.250 -0.6367 0.7587 0.1380 Baa -0.0026 -1.380 -0.492 -0.460 0.0928 -0.2617 0.9607 4 H(1) Bbb -0.0019 -1.017 -0.363 -0.339 0.5901 0.7916 0.1586 Bcc 0.0045 2.396 0.855 0.799 0.8020 -0.5522 -0.2279 Baa -0.0398 -5.339 -1.905 -1.781 0.1563 -0.6895 0.7073 5 C(13) Bbb -0.0359 -4.812 -1.717 -1.605 0.6246 0.6237 0.4700 Bcc 0.0756 10.151 3.622 3.386 0.7652 -0.3683 -0.5281 Baa -0.0130 -1.742 -0.622 -0.581 -0.2320 0.9301 -0.2847 6 C(13) Bbb -0.0006 -0.078 -0.028 -0.026 -0.3973 0.1766 0.9006 Bcc 0.0136 1.821 0.650 0.607 0.8879 0.3221 0.3285 Baa -0.0092 -4.928 -1.759 -1.644 -0.5394 0.4611 0.7046 7 H(1) Bbb -0.0078 -4.176 -1.490 -1.393 0.2030 0.8833 -0.4226 Bcc 0.0171 9.105 3.249 3.037 0.8172 0.0850 0.5701 Baa -0.0093 -4.964 -1.771 -1.656 -0.6940 0.7172 0.0621 8 H(1) Bbb -0.0070 -3.721 -1.328 -1.241 -0.0351 -0.1199 0.9922 Bcc 0.0163 8.685 3.099 2.897 0.7191 0.6864 0.1084 Baa -0.5600 -75.146 -26.814 -25.066 0.8764 -0.2442 0.4150 9 C(13) Bbb -0.5541 -74.353 -26.531 -24.801 0.3622 0.9022 -0.2341 Bcc 1.1141 149.499 53.345 49.868 -0.3173 0.3555 0.8792 Baa -0.0755 -40.274 -14.371 -13.434 0.9009 -0.1623 0.4025 10 H(1) Bbb 0.0038 2.017 0.720 0.673 -0.3311 0.3425 0.8792 Bcc 0.0717 38.257 13.651 12.761 0.2806 0.9254 -0.2548 Baa -0.0162 -2.179 -0.777 -0.727 0.7196 0.6943 -0.0140 11 C(13) Bbb 0.0058 0.772 0.275 0.257 -0.3250 0.3546 0.8767 Bcc 0.0105 1.407 0.502 0.469 -0.6137 0.6263 -0.4808 Baa -0.0098 -5.254 -1.875 -1.753 -0.6125 -0.3353 0.7159 12 H(1) Bbb -0.0072 -3.845 -1.372 -1.283 0.5684 0.4426 0.6936 Bcc 0.0171 9.099 3.247 3.035 -0.5494 0.8317 -0.0805 Baa -0.0097 -5.188 -1.851 -1.730 -0.1392 0.7148 0.6853 13 H(1) Bbb -0.0070 -3.752 -1.339 -1.252 0.9577 0.2731 -0.0904 Bcc 0.0168 8.940 3.190 2.982 0.2518 -0.6438 0.7226 Baa -0.0095 -5.056 -1.804 -1.687 0.2734 0.9577 -0.0899 14 H(1) Bbb -0.0067 -3.588 -1.280 -1.197 -0.3974 0.1976 0.8961 Bcc 0.0162 8.644 3.085 2.883 0.8760 -0.2093 0.4346 Baa -0.0092 -1.235 -0.441 -0.412 -0.3312 0.9147 -0.2314 15 C(13) Bbb 0.0015 0.197 0.070 0.066 0.0972 0.2770 0.9559 Bcc 0.0077 1.038 0.370 0.346 0.9385 0.2941 -0.1807 Baa -0.0085 -4.517 -1.612 -1.507 -0.2673 0.9473 -0.1768 16 H(1) Bbb -0.0060 -3.213 -1.146 -1.072 0.7922 0.3204 0.5194 Bcc 0.0145 7.729 2.758 2.578 -0.5486 0.0012 0.8361 Baa -0.0041 -2.187 -0.780 -0.730 0.1945 0.6786 0.7082 17 H(1) Bbb -0.0026 -1.397 -0.498 -0.466 0.7626 -0.5587 0.3259 Bcc 0.0067 3.584 1.279 1.196 -0.6169 -0.4767 0.6263 Baa -0.0030 -1.575 -0.562 -0.525 -0.0700 0.9868 -0.1463 18 H(1) Bbb -0.0019 -0.995 -0.355 -0.332 0.6578 0.1559 0.7369 Bcc 0.0048 2.570 0.917 0.857 0.7499 -0.0447 -0.6600 Baa -0.0201 1.455 0.519 0.485 0.1764 0.6816 0.7102 19 O(17) Bbb -0.0159 1.151 0.411 0.384 -0.2284 0.7301 -0.6440 Bcc 0.0360 -2.606 -0.930 -0.869 0.9574 0.0486 -0.2845 Baa -0.0052 0.374 0.134 0.125 0.0190 0.0514 0.9985 20 O(17) Bbb -0.0007 0.054 0.019 0.018 0.7936 0.6067 -0.0463 Bcc 0.0059 -0.428 -0.153 -0.143 -0.6082 0.7933 -0.0293 Baa -0.0015 -0.788 -0.281 -0.263 -0.2571 0.7819 0.5680 21 H(1) Bbb -0.0013 -0.685 -0.244 -0.228 0.4526 -0.4219 0.7856 Bcc 0.0028 1.473 0.526 0.491 0.8539 0.4590 -0.2454 --------------------------------------------------------------------------------- 1\1\GINC-NODE356\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\05-Jul-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M006\\0,2\H,-0.8752048 777,2.0811326809,-1.2687489887\C,-0.6988956221,1.8776194701,-0.2129956 404\H,0.2141136614,2.3859745481,0.0933158718\H,-1.530745329,2.28091634 43,0.3636286254\C,-0.5582082708,0.3817122805,0.026677258\C,0.577585468 8,-0.2230447445,-0.8296215601\H,0.3378607754,0.0085765494,-1.871728160 8\H,0.5280313574,-1.3077159309,-0.7206271756\C,1.9407656687,0.25957884 3,-0.4843316729\H,2.2482800021,1.2426929999,-0.8147844201\C,2.89924665 67,-0.5877881582,0.2692953033\H,3.1792089759,-1.4806553796,-0.30394812 39\H,2.4625685893,-0.9584452248,1.2037041378\H,3.815055403,-0.05281680 36,0.5153889678\C,-0.3778860587,0.077903513,1.5076277301\H,0.523604368 4,0.5639576069,1.8796846369\H,-0.2793246881,-0.993304459,1.678951901\H ,-1.2295299334,0.4526781963,2.0767746261\O,-1.8219961419,-0.1174144472 ,-0.4438455216\O,-1.8782750441,-1.5326236349,-0.2889993196\H,-2.484269 961,-1.6181382498,0.4529425256\\Version=EM64L-G09RevD.01\State=2-A\HF= -386.7954449\S2=0.754994\S2-1=0.\S2A=0.750019\RMSD=5.332e-09\RMSF=1.75 6e-06\Dipole=0.2582402,0.1608911,0.67198\Quadrupole=0.110768,0.4113999 ,-0.5221679,0.7859342,-2.9387453,-1.8190396\PG=C01 [X(C6H13O2)]\\@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 5 days 19 hours 53 minutes 50.4 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Thu Jul 5 12:00:14 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-15-p06-avtz.chk" ---- M006 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.8752048777,2.0811326809,-1.2687489887 C,0,-0.6988956221,1.8776194701,-0.2129956404 H,0,0.2141136614,2.3859745481,0.0933158718 H,0,-1.530745329,2.2809163443,0.3636286254 C,0,-0.5582082708,0.3817122805,0.026677258 C,0,0.5775854688,-0.2230447445,-0.8296215601 H,0,0.3378607754,0.0085765494,-1.8717281608 H,0,0.5280313574,-1.3077159309,-0.7206271756 C,0,1.9407656687,0.259578843,-0.4843316729 H,0,2.2482800021,1.2426929999,-0.8147844201 C,0,2.8992466567,-0.5877881582,0.2692953033 H,0,3.1792089759,-1.4806553796,-0.3039481239 H,0,2.4625685893,-0.9584452248,1.2037041378 H,0,3.815055403,-0.0528168036,0.5153889678 C,0,-0.3778860587,0.077903513,1.5076277301 H,0,0.5236043684,0.5639576069,1.8796846369 H,0,-0.2793246881,-0.993304459,1.678951901 H,0,-1.2295299334,0.4526781963,2.0767746261 O,0,-1.8219961419,-0.1174144472,-0.4438455216 O,0,-1.8782750441,-1.5326236349,-0.2889993196 H,0,-2.484269961,-1.6181382498,0.4529425256 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5215 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5456 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5225 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4379 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0941 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0913 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4867 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0818 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4848 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.096 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0893 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0907 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4248 calculate D2E/DX2 analytically ! ! R20 R(20,21) 0.9618 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7257 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6709 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.5635 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5696 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.7025 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5578 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.4298 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.1225 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.0321 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.9489 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.1925 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.6781 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.4893 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.4697 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.7138 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.1935 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.694 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.9437 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 118.9929 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 121.6342 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.3521 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.3393 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.6252 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 112.1654 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 105.7742 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.6538 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.9748 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.9439 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 111.0963 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.2748 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.065 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.3328 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 109.0551 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 110.1169 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 101.3642 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 57.1191 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -177.2832 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -59.2881 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -62.7849 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 62.8128 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -179.1922 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 177.5079 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -56.8944 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 61.1007 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -57.3058 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -171.9099 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 65.5092 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 177.5559 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 62.9519 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -59.6291 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 54.641 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -59.9631 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 177.456 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -60.545 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 179.8797 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 58.8449 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 64.7628 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -54.8125 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -175.8473 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -173.1683 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 67.2564 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -53.7785 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -179.7002 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 62.2819 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -61.388 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -76.899 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 104.7694 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) 43.6224 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,11) -134.7092 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) 161.8657 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) -16.4659 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 64.4222 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -53.5363 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -174.8658 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -113.9035 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 128.1379 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) 6.8084 calculate D2E/DX2 analytically ! ! D43 D(5,19,20,21) 106.693 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 -0.875205 2.081133 -1.268749 2 6 0 -0.698896 1.877619 -0.212996 3 1 0 0.214114 2.385975 0.093316 4 1 0 -1.530745 2.280916 0.363629 5 6 0 -0.558208 0.381712 0.026677 6 6 0 0.577585 -0.223045 -0.829622 7 1 0 0.337861 0.008577 -1.871728 8 1 0 0.528031 -1.307716 -0.720627 9 6 0 1.940766 0.259579 -0.484332 10 1 0 2.248280 1.242693 -0.814784 11 6 0 2.899247 -0.587788 0.269295 12 1 0 3.179209 -1.480655 -0.303948 13 1 0 2.462569 -0.958445 1.203704 14 1 0 3.815055 -0.052817 0.515389 15 6 0 -0.377886 0.077904 1.507628 16 1 0 0.523604 0.563958 1.879685 17 1 0 -0.279325 -0.993304 1.678952 18 1 0 -1.229530 0.452678 2.076775 19 8 0 -1.821996 -0.117414 -0.443846 20 8 0 -1.878275 -1.532624 -0.288999 21 1 0 -2.484270 -1.618138 0.452943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089549 0.000000 3 H 1.770527 1.088962 0.000000 4 H 1.770396 1.089549 1.768796 0.000000 5 C 2.160242 1.521504 2.148951 2.160171 0.000000 6 C 2.759106 2.534250 2.791220 3.484067 1.545641 7 H 2.476005 2.705472 3.086865 3.694866 2.132162 8 H 3.708612 3.451000 3.795312 4.276968 2.143023 9 C 3.444279 3.107972 2.799386 4.105634 2.553609 10 H 3.265765 3.074268 2.503911 4.092383 3.053805 11 C 4.871879 4.388333 4.010508 5.278560 3.598998 12 H 5.482285 5.130885 4.888807 6.064549 4.188796 13 H 5.147115 4.477182 4.180150 5.210158 3.508063 14 H 5.453020 4.963152 4.369511 5.834974 4.421888 15 C 3.459555 2.510492 2.770908 2.736984 1.522508 16 H 3.764455 2.756724 2.570339 3.076804 2.153409 17 H 4.300718 3.463771 3.765269 3.743882 2.167593 18 H 3.737638 2.748650 3.123436 2.523500 2.158381 19 O 2.531894 2.301045 3.271275 2.547319 1.437943 20 O 3.876247 3.609220 4.458662 3.884558 2.346681 21 H 4.386105 3.981376 4.841851 4.014949 2.809060 6 7 8 9 10 6 C 0.000000 7 H 1.094122 0.000000 8 H 1.091259 1.758927 0.000000 9 C 1.486745 2.134754 2.123221 0.000000 10 H 2.222572 2.507962 3.077776 1.081794 0.000000 11 C 2.594372 3.391214 2.668502 1.484813 2.224780 12 H 2.937067 3.570575 2.689288 2.143524 2.923048 13 H 2.868517 3.861062 2.750904 2.146002 2.994199 14 H 3.509878 4.218173 3.729214 2.147090 2.429504 15 C 2.542878 3.455018 2.775923 3.062198 3.694196 16 H 2.821813 3.796847 3.203873 2.773007 3.270375 17 H 2.760532 3.740590 2.551207 3.343399 4.196092 18 H 3.488468 4.271371 3.743456 4.080114 4.591340 19 O 2.432688 2.592239 2.648784 3.781817 4.307509 20 O 2.835228 3.129151 2.455035 4.223176 5.000729 21 H 3.600863 4.001839 3.247705 4.897473 5.673492 11 12 13 14 15 11 C 0.000000 12 H 1.097360 0.000000 13 H 1.095990 1.749083 0.000000 14 H 1.088789 1.764748 1.767247 0.000000 15 C 3.565980 4.285305 3.038844 4.310729 0.000000 16 H 3.092499 4.000116 2.556216 3.615987 1.089660 17 H 3.500699 4.016324 2.782994 4.359168 1.089290 18 H 4.625619 5.370531 4.047853 5.304837 1.090725 19 O 4.797912 5.185562 4.666824 5.718449 2.435539 20 O 4.901951 5.057773 4.626096 5.937245 2.841273 21 H 5.484305 5.715486 5.046786 6.491196 2.902718 16 17 18 19 20 16 H 0.000000 17 H 1.763534 0.000000 18 H 1.767684 1.775393 0.000000 19 O 3.371187 2.766458 2.651329 0.000000 20 O 3.855887 2.592362 3.155817 1.424767 0.000000 21 H 3.980508 2.599096 2.915387 1.869494 0.961780 21 21 H 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 -0.873280 2.137408 -1.154304 2 6 0 -0.678213 1.890566 -0.111166 3 1 0 0.247420 2.375275 0.195591 4 1 0 -1.492806 2.281177 0.497913 5 6 0 -0.552287 0.384806 0.067169 6 6 0 0.557834 -0.199884 -0.835480 7 1 0 0.300016 0.075288 -1.862569 8 1 0 0.496303 -1.287299 -0.767739 9 6 0 1.933961 0.252054 -0.500163 10 1 0 2.247542 1.243496 -0.798471 11 6 0 2.896391 -0.635888 0.199806 12 1 0 3.152915 -1.509004 -0.413434 13 1 0 2.473993 -1.037445 1.127991 14 1 0 3.823946 -0.122262 0.447381 15 6 0 -0.345873 0.021058 1.531106 16 1 0 0.569289 0.481053 1.902918 17 1 0 -0.257888 -1.057167 1.658553 18 1 0 -1.180781 0.383707 2.132019 19 8 0 -1.831814 -0.079940 -0.395971 20 8 0 -1.903466 -1.499327 -0.295137 21 1 0 -2.495311 -1.606365 0.455384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8700575 1.3232559 1.1704402 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 413.3465362094 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 = 413.3328183467 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.35D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p06-avtz.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 = 0.7550 S= 0.5025 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) = -386.795444925 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 0.10627073D+03 **** Warning!!: The largest beta MO coefficient is 0.10560273D+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= 6.65D+01 1.09D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 6.64D+00 2.66D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 3.18D-01 6.09D-02. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 5.55D-03 7.63D-03. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 6.13D-05 7.37D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 5.30D-07 5.92D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 5.11D-09 4.37D-06. 41 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 4.46D-11 4.07D-07. 3 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 4.15D-13 3.77D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 4.46D-15 4.66D-09. 3 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 6.41D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 491 with 66 vectors. Isotropic polarizability for W= 0.000000 85.57 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 -- -19.30581 -19.30545 -10.34897 -10.29081 -10.27866 Alpha occ. eigenvalues -- -10.27813 -10.27624 -10.27592 -1.23033 -1.01935 Alpha occ. eigenvalues -- -0.90522 -0.85727 -0.79606 -0.79045 -0.69026 Alpha occ. eigenvalues -- -0.65335 -0.60600 -0.57037 -0.56450 -0.53727 Alpha occ. eigenvalues -- -0.53591 -0.49987 -0.49438 -0.47864 -0.47552 Alpha occ. eigenvalues -- -0.46385 -0.44472 -0.43751 -0.43323 -0.41276 Alpha occ. eigenvalues -- -0.38244 -0.35445 -0.26422 Alpha virt. eigenvalues -- 0.02869 0.03406 0.03711 0.04050 0.05095 Alpha virt. eigenvalues -- 0.05467 0.05556 0.05904 0.06206 0.07653 Alpha virt. eigenvalues -- 0.07988 0.08321 0.08499 0.09972 0.10438 Alpha virt. eigenvalues -- 0.11313 0.11522 0.11778 0.12196 0.13000 Alpha virt. eigenvalues -- 0.13336 0.13626 0.13835 0.14225 0.14305 Alpha virt. eigenvalues -- 0.14834 0.15023 0.15225 0.16058 0.16695 Alpha virt. eigenvalues -- 0.17358 0.17549 0.18050 0.18623 0.19012 Alpha virt. eigenvalues -- 0.19484 0.20268 0.20822 0.21968 0.22415 Alpha virt. eigenvalues -- 0.22985 0.23432 0.23569 0.24276 0.25206 Alpha virt. eigenvalues -- 0.25793 0.26129 0.27174 0.27482 0.27710 Alpha virt. eigenvalues -- 0.27786 0.28513 0.29104 0.29672 0.29935 Alpha virt. eigenvalues -- 0.30096 0.30801 0.31233 0.31882 0.32563 Alpha virt. eigenvalues -- 0.32753 0.33570 0.33832 0.34276 0.34766 Alpha virt. eigenvalues -- 0.35558 0.35875 0.36240 0.36529 0.37073 Alpha virt. eigenvalues -- 0.37594 0.38252 0.38923 0.39393 0.39555 Alpha virt. eigenvalues -- 0.40003 0.40441 0.41014 0.41094 0.41519 Alpha virt. eigenvalues -- 0.41768 0.42215 0.42765 0.43018 0.43511 Alpha virt. eigenvalues -- 0.44026 0.44077 0.44387 0.45168 0.45734 Alpha virt. eigenvalues -- 0.46205 0.46612 0.46879 0.47198 0.48079 Alpha virt. eigenvalues -- 0.48732 0.49297 0.49886 0.50298 0.50430 Alpha virt. eigenvalues -- 0.51007 0.51963 0.52764 0.52924 0.53148 Alpha virt. eigenvalues -- 0.53951 0.54393 0.54490 0.55069 0.56045 Alpha virt. eigenvalues -- 0.56299 0.56649 0.57155 0.57880 0.58236 Alpha virt. eigenvalues -- 0.59139 0.59333 0.60585 0.61217 0.61459 Alpha virt. eigenvalues -- 0.61720 0.62999 0.63134 0.63948 0.64412 Alpha virt. eigenvalues -- 0.65052 0.65973 0.66144 0.67141 0.67922 Alpha virt. eigenvalues -- 0.68145 0.68783 0.70394 0.71215 0.71548 Alpha virt. eigenvalues -- 0.72811 0.73496 0.74144 0.74593 0.74899 Alpha virt. eigenvalues -- 0.76365 0.77086 0.78118 0.78451 0.78665 Alpha virt. eigenvalues -- 0.79275 0.79805 0.80536 0.81107 0.81259 Alpha virt. eigenvalues -- 0.82343 0.82610 0.83444 0.84246 0.84346 Alpha virt. eigenvalues -- 0.85040 0.85705 0.86118 0.86484 0.86944 Alpha virt. eigenvalues -- 0.87718 0.88160 0.89408 0.90518 0.90753 Alpha virt. eigenvalues -- 0.91626 0.91816 0.92523 0.93117 0.93481 Alpha virt. eigenvalues -- 0.93874 0.94095 0.94869 0.95483 0.95824 Alpha virt. eigenvalues -- 0.96465 0.96673 0.97718 0.98436 0.99244 Alpha virt. eigenvalues -- 0.99953 1.00487 1.01570 1.02009 1.02539 Alpha virt. eigenvalues -- 1.03052 1.03742 1.04482 1.04809 1.05161 Alpha virt. eigenvalues -- 1.06397 1.07248 1.07502 1.08191 1.08388 Alpha virt. eigenvalues -- 1.09782 1.11313 1.11953 1.12164 1.12811 Alpha virt. eigenvalues -- 1.13020 1.13346 1.14156 1.14812 1.16106 Alpha virt. eigenvalues -- 1.17013 1.17712 1.18292 1.18708 1.19679 Alpha virt. eigenvalues -- 1.20413 1.20798 1.21230 1.22099 1.22646 Alpha virt. eigenvalues -- 1.23728 1.24242 1.25233 1.26240 1.26523 Alpha virt. eigenvalues -- 1.26715 1.27529 1.28204 1.28711 1.29803 Alpha virt. eigenvalues -- 1.30560 1.31267 1.31810 1.33799 1.34257 Alpha virt. eigenvalues -- 1.35684 1.36297 1.36949 1.37762 1.38223 Alpha virt. eigenvalues -- 1.38358 1.39327 1.40019 1.41497 1.41936 Alpha virt. eigenvalues -- 1.42310 1.42758 1.44215 1.44247 1.45539 Alpha virt. eigenvalues -- 1.45965 1.46948 1.47314 1.47790 1.48827 Alpha virt. eigenvalues -- 1.49968 1.50838 1.52071 1.53296 1.53837 Alpha virt. eigenvalues -- 1.54508 1.54995 1.55155 1.55587 1.57445 Alpha virt. eigenvalues -- 1.58231 1.58752 1.58933 1.59688 1.60239 Alpha virt. eigenvalues -- 1.60659 1.61545 1.61707 1.62376 1.63780 Alpha virt. eigenvalues -- 1.64648 1.65445 1.65961 1.66446 1.66909 Alpha virt. eigenvalues -- 1.67715 1.68522 1.69361 1.70108 1.70369 Alpha virt. eigenvalues -- 1.71156 1.71705 1.72276 1.72995 1.74040 Alpha virt. eigenvalues -- 1.75778 1.76227 1.77132 1.77680 1.78616 Alpha virt. eigenvalues -- 1.79031 1.80000 1.80476 1.81389 1.81896 Alpha virt. eigenvalues -- 1.83670 1.84295 1.85623 1.85926 1.86697 Alpha virt. eigenvalues -- 1.87093 1.87674 1.88172 1.89647 1.90642 Alpha virt. eigenvalues -- 1.91801 1.92843 1.93362 1.93911 1.94852 Alpha virt. eigenvalues -- 1.96273 1.97388 1.98216 1.98484 1.99937 Alpha virt. eigenvalues -- 2.00726 2.01311 2.02164 2.03591 2.04408 Alpha virt. eigenvalues -- 2.05331 2.06534 2.08461 2.08975 2.10251 Alpha virt. eigenvalues -- 2.10753 2.11558 2.12710 2.13530 2.14713 Alpha virt. eigenvalues -- 2.15431 2.16685 2.17189 2.17659 2.18664 Alpha virt. eigenvalues -- 2.20142 2.21261 2.22375 2.23012 2.24760 Alpha virt. eigenvalues -- 2.25054 2.27493 2.27967 2.29824 2.30505 Alpha virt. eigenvalues -- 2.31207 2.33115 2.33499 2.34832 2.35371 Alpha virt. eigenvalues -- 2.36366 2.37224 2.39233 2.41469 2.41902 Alpha virt. eigenvalues -- 2.42623 2.44724 2.45228 2.47441 2.49710 Alpha virt. eigenvalues -- 2.52097 2.54941 2.55230 2.57463 2.58429 Alpha virt. eigenvalues -- 2.61896 2.62419 2.64225 2.66013 2.70673 Alpha virt. eigenvalues -- 2.71512 2.75732 2.76291 2.78446 2.79680 Alpha virt. eigenvalues -- 2.82905 2.84357 2.88379 2.89683 2.92404 Alpha virt. eigenvalues -- 2.95663 3.01519 3.02885 3.03880 3.06890 Alpha virt. eigenvalues -- 3.09157 3.11258 3.14156 3.16488 3.17487 Alpha virt. eigenvalues -- 3.19235 3.21548 3.22937 3.23385 3.24476 Alpha virt. eigenvalues -- 3.25441 3.29392 3.30532 3.31612 3.33608 Alpha virt. eigenvalues -- 3.35046 3.35814 3.37718 3.38308 3.39965 Alpha virt. eigenvalues -- 3.41548 3.42815 3.44007 3.44816 3.45902 Alpha virt. eigenvalues -- 3.46209 3.48709 3.49419 3.51145 3.51655 Alpha virt. eigenvalues -- 3.52496 3.53876 3.55019 3.55902 3.56921 Alpha virt. eigenvalues -- 3.58026 3.58912 3.59955 3.60301 3.62339 Alpha virt. eigenvalues -- 3.63488 3.64710 3.65171 3.66765 3.67760 Alpha virt. eigenvalues -- 3.68697 3.69346 3.70183 3.70928 3.72551 Alpha virt. eigenvalues -- 3.73312 3.75137 3.76346 3.77316 3.78797 Alpha virt. eigenvalues -- 3.80145 3.80694 3.80981 3.81747 3.83156 Alpha virt. eigenvalues -- 3.83892 3.85353 3.86067 3.87145 3.89312 Alpha virt. eigenvalues -- 3.89976 3.91181 3.92421 3.93720 3.94972 Alpha virt. eigenvalues -- 3.96138 3.96270 3.98238 3.98690 3.99620 Alpha virt. eigenvalues -- 4.00565 4.00784 4.03812 4.05138 4.05727 Alpha virt. eigenvalues -- 4.07352 4.08560 4.08745 4.11973 4.12519 Alpha virt. eigenvalues -- 4.14834 4.15447 4.17294 4.17655 4.19956 Alpha virt. eigenvalues -- 4.20516 4.21214 4.22105 4.22642 4.23599 Alpha virt. eigenvalues -- 4.25262 4.27382 4.29528 4.30433 4.31704 Alpha virt. eigenvalues -- 4.32774 4.33620 4.35422 4.37654 4.39954 Alpha virt. eigenvalues -- 4.41800 4.44067 4.44984 4.45571 4.46918 Alpha virt. eigenvalues -- 4.47202 4.49119 4.51882 4.52377 4.54230 Alpha virt. eigenvalues -- 4.55134 4.56283 4.58539 4.59467 4.61938 Alpha virt. eigenvalues -- 4.62515 4.63719 4.64322 4.65186 4.66798 Alpha virt. eigenvalues -- 4.67451 4.68085 4.69676 4.71175 4.71988 Alpha virt. eigenvalues -- 4.74241 4.74743 4.76809 4.77460 4.81684 Alpha virt. eigenvalues -- 4.83488 4.84717 4.85407 4.86478 4.89238 Alpha virt. eigenvalues -- 4.89624 4.90583 4.92731 4.94991 4.96228 Alpha virt. eigenvalues -- 4.97929 4.99438 5.00860 5.01935 5.04078 Alpha virt. eigenvalues -- 5.04900 5.05811 5.06683 5.09299 5.09609 Alpha virt. eigenvalues -- 5.12071 5.13153 5.14634 5.15445 5.18064 Alpha virt. eigenvalues -- 5.20303 5.20870 5.21140 5.22722 5.24454 Alpha virt. eigenvalues -- 5.25513 5.26217 5.29051 5.30813 5.31653 Alpha virt. eigenvalues -- 5.33444 5.33830 5.34910 5.37997 5.38455 Alpha virt. eigenvalues -- 5.41062 5.44007 5.44572 5.47206 5.48040 Alpha virt. eigenvalues -- 5.50213 5.53436 5.54299 5.55280 5.58910 Alpha virt. eigenvalues -- 5.59800 5.63628 5.66228 5.68753 5.70574 Alpha virt. eigenvalues -- 5.73893 5.84451 5.85160 5.85546 5.88250 Alpha virt. eigenvalues -- 5.88539 5.90873 5.94032 5.95444 5.97420 Alpha virt. eigenvalues -- 5.99810 6.02657 6.04520 6.09208 6.09859 Alpha virt. eigenvalues -- 6.12636 6.14463 6.21978 6.33538 6.35812 Alpha virt. eigenvalues -- 6.37157 6.41327 6.47368 6.53550 6.54041 Alpha virt. eigenvalues -- 6.57028 6.62498 6.64893 6.67778 6.70773 Alpha virt. eigenvalues -- 6.73259 6.76165 6.78008 6.79622 6.85998 Alpha virt. eigenvalues -- 6.94886 6.96360 6.99469 7.02438 7.05535 Alpha virt. eigenvalues -- 7.13354 7.15813 7.22374 7.32616 7.42073 Alpha virt. eigenvalues -- 7.53239 7.65225 7.78820 7.87067 8.27002 Alpha virt. eigenvalues -- 8.43499 15.39731 15.68699 16.44024 17.20411 Alpha virt. eigenvalues -- 17.36816 18.05829 18.72044 19.80963 Beta occ. eigenvalues -- -19.30570 -19.30542 -10.34777 -10.27983 -10.27937 Beta occ. eigenvalues -- -10.27893 -10.27622 -10.27588 -1.23008 -1.01865 Beta occ. eigenvalues -- -0.89493 -0.84757 -0.79537 -0.78844 -0.67663 Beta occ. eigenvalues -- -0.64393 -0.60156 -0.56721 -0.56208 -0.53530 Beta occ. eigenvalues -- -0.53031 -0.49542 -0.48375 -0.47743 -0.47124 Beta occ. eigenvalues -- -0.46292 -0.44234 -0.43278 -0.42865 -0.41067 Beta occ. eigenvalues -- -0.37942 -0.35187 Beta virt. eigenvalues -- 0.02266 0.03027 0.03611 0.03940 0.04335 Beta virt. eigenvalues -- 0.05377 0.05675 0.05843 0.06144 0.06471 Beta virt. eigenvalues -- 0.07919 0.08238 0.08547 0.08766 0.10197 Beta virt. eigenvalues -- 0.10603 0.11449 0.11718 0.11919 0.12375 Beta virt. eigenvalues -- 0.13156 0.13553 0.13811 0.14119 0.14335 Beta virt. eigenvalues -- 0.14542 0.15040 0.15159 0.15422 0.16495 Beta virt. eigenvalues -- 0.16873 0.17619 0.17787 0.18274 0.18786 Beta virt. eigenvalues -- 0.19200 0.19674 0.20429 0.20988 0.22186 Beta virt. eigenvalues -- 0.22531 0.23251 0.23597 0.23688 0.24439 Beta virt. eigenvalues -- 0.25336 0.26162 0.26337 0.27256 0.27564 Beta virt. eigenvalues -- 0.27869 0.28222 0.28725 0.29348 0.29945 Beta virt. eigenvalues -- 0.30060 0.30317 0.30928 0.31418 0.32091 Beta virt. eigenvalues -- 0.32845 0.33125 0.33724 0.34037 0.34377 Beta virt. eigenvalues -- 0.34999 0.35668 0.36011 0.36462 0.36706 Beta virt. eigenvalues -- 0.37161 0.37757 0.38457 0.39055 0.39556 Beta virt. eigenvalues -- 0.39652 0.40267 0.40553 0.41145 0.41231 Beta virt. eigenvalues -- 0.41695 0.42162 0.42480 0.42856 0.43191 Beta virt. eigenvalues -- 0.43562 0.44150 0.44521 0.44554 0.45327 Beta virt. eigenvalues -- 0.45919 0.46249 0.46809 0.46956 0.47319 Beta virt. eigenvalues -- 0.48405 0.48794 0.49479 0.49979 0.50379 Beta virt. eigenvalues -- 0.50495 0.51143 0.52138 0.52842 0.53030 Beta virt. eigenvalues -- 0.53245 0.54043 0.54465 0.54567 0.55322 Beta virt. eigenvalues -- 0.56130 0.56462 0.56788 0.57261 0.57967 Beta virt. eigenvalues -- 0.58414 0.59237 0.59368 0.60697 0.61391 Beta virt. eigenvalues -- 0.61588 0.61860 0.63070 0.63299 0.64067 Beta virt. eigenvalues -- 0.64549 0.65011 0.65962 0.66221 0.67330 Beta virt. eigenvalues -- 0.67959 0.68213 0.68833 0.70431 0.71351 Beta virt. eigenvalues -- 0.71772 0.72852 0.73646 0.74391 0.74886 Beta virt. eigenvalues -- 0.74963 0.76443 0.77205 0.78222 0.78644 Beta virt. eigenvalues -- 0.78687 0.79356 0.79851 0.80570 0.81141 Beta virt. eigenvalues -- 0.81320 0.82412 0.82670 0.83478 0.84413 Beta virt. eigenvalues -- 0.84420 0.85074 0.85765 0.86155 0.86554 Beta virt. eigenvalues -- 0.87010 0.87848 0.88230 0.89461 0.90604 Beta virt. eigenvalues -- 0.90813 0.91734 0.91916 0.92592 0.93134 Beta virt. eigenvalues -- 0.93643 0.93949 0.94210 0.94893 0.95564 Beta virt. eigenvalues -- 0.95971 0.96704 0.96786 0.97923 0.98539 Beta virt. eigenvalues -- 0.99284 1.00021 1.00486 1.01630 1.02160 Beta virt. eigenvalues -- 1.02470 1.03122 1.03799 1.04504 1.04855 Beta virt. eigenvalues -- 1.05230 1.06654 1.07395 1.07637 1.08313 Beta virt. eigenvalues -- 1.08424 1.09892 1.11394 1.12003 1.12181 Beta virt. eigenvalues -- 1.12898 1.13095 1.13334 1.14185 1.14983 Beta virt. eigenvalues -- 1.16194 1.17023 1.17781 1.18343 1.18758 Beta virt. eigenvalues -- 1.19766 1.20450 1.20900 1.21243 1.22174 Beta virt. eigenvalues -- 1.22722 1.23771 1.24280 1.25277 1.26277 Beta virt. eigenvalues -- 1.26514 1.26794 1.27576 1.28229 1.28729 Beta virt. eigenvalues -- 1.29802 1.30724 1.31340 1.31900 1.33905 Beta virt. eigenvalues -- 1.34292 1.35740 1.36283 1.37184 1.37787 Beta virt. eigenvalues -- 1.38281 1.38461 1.39537 1.40183 1.41641 Beta virt. eigenvalues -- 1.41981 1.42398 1.42868 1.44274 1.44314 Beta virt. eigenvalues -- 1.45570 1.46018 1.47099 1.47342 1.47839 Beta virt. eigenvalues -- 1.48958 1.50106 1.51025 1.52171 1.53462 Beta virt. eigenvalues -- 1.53888 1.54953 1.55108 1.55299 1.55702 Beta virt. eigenvalues -- 1.57552 1.58316 1.58796 1.59007 1.59779 Beta virt. eigenvalues -- 1.60343 1.60760 1.61599 1.61876 1.62450 Beta virt. eigenvalues -- 1.63914 1.64743 1.65792 1.66141 1.66650 Beta virt. eigenvalues -- 1.67098 1.67785 1.68579 1.69450 1.70235 Beta virt. eigenvalues -- 1.70492 1.71252 1.71773 1.72346 1.73071 Beta virt. eigenvalues -- 1.74092 1.76147 1.76261 1.77236 1.77855 Beta virt. eigenvalues -- 1.78689 1.79167 1.80337 1.80716 1.81592 Beta virt. eigenvalues -- 1.82108 1.83729 1.84509 1.85703 1.86085 Beta virt. eigenvalues -- 1.86879 1.87452 1.87836 1.88286 1.89847 Beta virt. eigenvalues -- 1.90853 1.91982 1.92901 1.93567 1.94084 Beta virt. eigenvalues -- 1.95122 1.96506 1.97608 1.98276 1.98606 Beta virt. eigenvalues -- 2.00161 2.00791 2.01455 2.02287 2.03771 Beta virt. eigenvalues -- 2.04481 2.05474 2.06656 2.08574 2.09102 Beta virt. eigenvalues -- 2.10303 2.10795 2.11687 2.13002 2.13590 Beta virt. eigenvalues -- 2.14987 2.15672 2.16765 2.17432 2.17891 Beta virt. eigenvalues -- 2.18838 2.20270 2.21353 2.22466 2.23078 Beta virt. eigenvalues -- 2.24790 2.25612 2.27742 2.28023 2.29885 Beta virt. eigenvalues -- 2.30589 2.31317 2.33350 2.33643 2.35139 Beta virt. eigenvalues -- 2.35591 2.36458 2.37351 2.39448 2.41605 Beta virt. eigenvalues -- 2.42105 2.42715 2.45061 2.45459 2.47594 Beta virt. eigenvalues -- 2.49792 2.52194 2.55135 2.55304 2.57615 Beta virt. eigenvalues -- 2.58576 2.61994 2.62678 2.64555 2.66225 Beta virt. eigenvalues -- 2.70846 2.71565 2.76093 2.76512 2.78555 Beta virt. eigenvalues -- 2.79840 2.83035 2.84409 2.88608 2.89907 Beta virt. eigenvalues -- 2.92757 2.95778 3.01860 3.03086 3.04088 Beta virt. eigenvalues -- 3.07143 3.09448 3.12413 3.14624 3.16708 Beta virt. eigenvalues -- 3.18424 3.19658 3.21855 3.23731 3.24621 Beta virt. eigenvalues -- 3.25299 3.26304 3.30101 3.30986 3.32131 Beta virt. eigenvalues -- 3.34236 3.35451 3.36054 3.37989 3.38795 Beta virt. eigenvalues -- 3.40215 3.42303 3.43286 3.44469 3.45079 Beta virt. eigenvalues -- 3.46056 3.46620 3.49268 3.49712 3.51461 Beta virt. eigenvalues -- 3.51979 3.53093 3.54671 3.55217 3.56210 Beta virt. eigenvalues -- 3.57353 3.58351 3.59274 3.60609 3.60984 Beta virt. eigenvalues -- 3.62658 3.63748 3.65019 3.65476 3.66916 Beta virt. eigenvalues -- 3.68296 3.69054 3.69643 3.70463 3.71380 Beta virt. eigenvalues -- 3.73211 3.73720 3.75553 3.76581 3.77732 Beta virt. eigenvalues -- 3.79284 3.80516 3.80986 3.81354 3.82230 Beta virt. eigenvalues -- 3.83495 3.84153 3.85847 3.86564 3.87796 Beta virt. eigenvalues -- 3.89719 3.90393 3.91650 3.92854 3.94115 Beta virt. eigenvalues -- 3.95138 3.96297 3.96570 3.98457 3.99100 Beta virt. eigenvalues -- 4.00041 4.00969 4.01307 4.03943 4.05505 Beta virt. eigenvalues -- 4.06008 4.07677 4.08746 4.09558 4.12126 Beta virt. eigenvalues -- 4.13123 4.15109 4.15713 4.17729 4.17935 Beta virt. eigenvalues -- 4.20375 4.20803 4.21568 4.22376 4.22947 Beta virt. eigenvalues -- 4.23920 4.25601 4.27585 4.29717 4.30715 Beta virt. eigenvalues -- 4.32092 4.32991 4.33918 4.36022 4.38148 Beta virt. eigenvalues -- 4.40439 4.42196 4.44190 4.45177 4.45956 Beta virt. eigenvalues -- 4.47303 4.47388 4.49378 4.52019 4.52538 Beta virt. eigenvalues -- 4.54592 4.55488 4.56668 4.59094 4.59767 Beta virt. eigenvalues -- 4.62065 4.62811 4.63809 4.64625 4.65367 Beta virt. eigenvalues -- 4.66865 4.67626 4.68348 4.70040 4.71350 Beta virt. eigenvalues -- 4.72232 4.74555 4.75044 4.77039 4.77662 Beta virt. eigenvalues -- 4.81968 4.83600 4.84907 4.85702 4.86527 Beta virt. eigenvalues -- 4.89474 4.89906 4.90940 4.92903 4.95168 Beta virt. eigenvalues -- 4.96813 4.98373 4.99747 5.01366 5.02090 Beta virt. eigenvalues -- 5.04353 5.05143 5.05956 5.06850 5.09608 Beta virt. eigenvalues -- 5.09884 5.12173 5.13560 5.14834 5.15667 Beta virt. eigenvalues -- 5.18403 5.20485 5.21040 5.21338 5.22865 Beta virt. eigenvalues -- 5.24880 5.25763 5.26318 5.29246 5.30902 Beta virt. eigenvalues -- 5.31910 5.33743 5.33944 5.35016 5.38191 Beta virt. eigenvalues -- 5.38694 5.41372 5.44161 5.44916 5.47344 Beta virt. eigenvalues -- 5.48265 5.50428 5.53583 5.54560 5.55554 Beta virt. eigenvalues -- 5.59020 5.60019 5.63761 5.66362 5.69209 Beta virt. eigenvalues -- 5.70657 5.74237 5.84667 5.85217 5.85658 Beta virt. eigenvalues -- 5.88380 5.88637 5.91052 5.94460 5.95485 Beta virt. eigenvalues -- 5.97673 5.99908 6.02912 6.04706 6.09355 Beta virt. eigenvalues -- 6.09953 6.12784 6.14661 6.22025 6.33588 Beta virt. eigenvalues -- 6.36190 6.37333 6.41482 6.47405 6.53798 Beta virt. eigenvalues -- 6.54073 6.57080 6.62551 6.64945 6.67789 Beta virt. eigenvalues -- 6.70798 6.73285 6.76180 6.78040 6.79665 Beta virt. eigenvalues -- 6.86013 6.94899 6.96369 6.99479 7.02456 Beta virt. eigenvalues -- 7.05553 7.13371 7.15833 7.22397 7.32633 Beta virt. eigenvalues -- 7.42104 7.53278 7.65236 7.78833 7.87099 Beta virt. eigenvalues -- 8.27013 8.43511 15.39741 15.68710 16.45754 Beta virt. eigenvalues -- 17.20437 17.36936 18.05859 18.72251 19.81142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.405998 0.450465 -0.012707 0.007110 -0.093396 -0.037305 2 C 0.450465 6.701100 0.408257 0.450239 -0.668728 -0.019519 3 H -0.012707 0.408257 0.358807 -0.002510 -0.045161 0.014468 4 H 0.007110 0.450239 -0.002510 0.401361 -0.061605 0.010093 5 C -0.093396 -0.668728 -0.045161 -0.061605 6.513260 -0.277402 6 C -0.037305 -0.019519 0.014468 0.010093 -0.277402 6.086786 7 H -0.014652 -0.032038 0.001263 -0.002883 -0.080527 0.487546 8 H -0.001420 0.012151 0.001821 0.001176 -0.040049 0.487917 9 C -0.010602 -0.043711 -0.020238 0.005604 0.246225 -0.338455 10 H 0.002194 -0.006839 -0.003309 0.001022 0.016099 -0.044711 11 C 0.001089 0.010851 0.001089 -0.000147 -0.039690 0.066370 12 H 0.000219 0.000622 -0.000364 0.000087 -0.002711 0.005225 13 H 0.000032 0.000481 0.000629 -0.000076 0.011929 -0.023792 14 H 0.000037 0.001642 -0.000074 -0.000035 -0.005775 0.004433 15 C 0.033145 -0.019019 -0.023165 -0.044233 -0.642642 0.001649 16 H 0.001392 -0.034819 -0.007975 0.000011 0.101561 -0.014347 17 H 0.004754 0.028294 -0.002093 0.000179 -0.102268 -0.058324 18 H -0.004007 -0.027029 0.000765 -0.020090 -0.193531 0.015943 19 O 0.018169 0.011681 -0.003087 0.014891 -0.530250 0.152309 20 O -0.008190 0.010411 0.002932 -0.002333 -0.091716 0.032649 21 H -0.000365 0.002155 0.000236 -0.000088 -0.005176 0.002590 7 8 9 10 11 12 1 H -0.014652 -0.001420 -0.010602 0.002194 0.001089 0.000219 2 C -0.032038 0.012151 -0.043711 -0.006839 0.010851 0.000622 3 H 0.001263 0.001821 -0.020238 -0.003309 0.001089 -0.000364 4 H -0.002883 0.001176 0.005604 0.001022 -0.000147 0.000087 5 C -0.080527 -0.040049 0.246225 0.016099 -0.039690 -0.002711 6 C 0.487546 0.487917 -0.338455 -0.044711 0.066370 0.005225 7 H 0.485915 -0.002051 -0.131517 -0.012064 0.013805 0.001616 8 H -0.002051 0.553510 -0.108185 0.007243 -0.013156 -0.011867 9 C -0.131517 -0.108185 7.074159 0.194561 -0.193904 -0.066819 10 H -0.012064 0.007243 0.194561 0.563236 -0.068924 0.001061 11 C 0.013805 -0.013156 -0.193904 -0.068924 5.886987 0.411742 12 H 0.001616 -0.011867 -0.066819 0.001061 0.411742 0.345676 13 H 0.001534 0.000295 0.021381 0.003447 0.324545 0.006450 14 H 0.000612 -0.000607 -0.023150 -0.015054 0.454083 0.009372 15 C 0.007919 -0.047984 -0.073065 0.005446 0.016984 0.003992 16 H -0.004440 0.006533 -0.003215 0.001336 -0.003734 -0.001702 17 H -0.002440 -0.021937 0.007988 -0.000565 -0.000917 0.001075 18 H 0.005342 -0.003841 0.000377 -0.000335 0.002754 0.000412 19 O -0.015855 0.014711 0.004103 0.001832 0.001748 -0.000274 20 O 0.000322 -0.042693 -0.001738 0.000003 -0.000563 0.000401 21 H 0.001657 0.002194 0.003597 0.000044 -0.000333 0.000003 13 14 15 16 17 18 1 H 0.000032 0.000037 0.033145 0.001392 0.004754 -0.004007 2 C 0.000481 0.001642 -0.019019 -0.034819 0.028294 -0.027029 3 H 0.000629 -0.000074 -0.023165 -0.007975 -0.002093 0.000765 4 H -0.000076 -0.000035 -0.044233 0.000011 0.000179 -0.020090 5 C 0.011929 -0.005775 -0.642642 0.101561 -0.102268 -0.193531 6 C -0.023792 0.004433 0.001649 -0.014347 -0.058324 0.015943 7 H 0.001534 0.000612 0.007919 -0.004440 -0.002440 0.005342 8 H 0.000295 -0.000607 -0.047984 0.006533 -0.021937 -0.003841 9 C 0.021381 -0.023150 -0.073065 -0.003215 0.007988 0.000377 10 H 0.003447 -0.015054 0.005446 0.001336 -0.000565 -0.000335 11 C 0.324545 0.454083 0.016984 -0.003734 -0.000917 0.002754 12 H 0.006450 0.009372 0.003992 -0.001702 0.001075 0.000412 13 H 0.357312 -0.010435 0.001994 -0.005102 -0.000369 0.001301 14 H -0.010435 0.352605 0.002773 0.000742 0.000199 0.000102 15 C 0.001994 0.002773 6.777214 0.310761 0.423132 0.566124 16 H -0.005102 0.000742 0.310761 0.404563 -0.002996 -0.041551 17 H -0.000369 0.000199 0.423132 -0.002996 0.377066 -0.016935 18 H 0.001301 0.000102 0.566124 -0.041551 -0.016935 0.511120 19 O 0.000296 -0.000002 0.100866 -0.006219 0.002776 0.012248 20 O -0.000651 -0.000044 -0.040235 -0.006652 0.010360 0.002520 21 H 0.000141 -0.000032 0.010888 -0.000802 0.004758 0.003307 19 20 21 1 H 0.018169 -0.008190 -0.000365 2 C 0.011681 0.010411 0.002155 3 H -0.003087 0.002932 0.000236 4 H 0.014891 -0.002333 -0.000088 5 C -0.530250 -0.091716 -0.005176 6 C 0.152309 0.032649 0.002590 7 H -0.015855 0.000322 0.001657 8 H 0.014711 -0.042693 0.002194 9 C 0.004103 -0.001738 0.003597 10 H 0.001832 0.000003 0.000044 11 C 0.001748 -0.000563 -0.000333 12 H -0.000274 0.000401 0.000003 13 H 0.000296 -0.000651 0.000141 14 H -0.000002 -0.000044 -0.000032 15 C 0.100866 -0.040235 0.010888 16 H -0.006219 -0.006652 -0.000802 17 H 0.002776 0.010360 0.004758 18 H 0.012248 0.002520 0.003307 19 O 8.978829 -0.167272 0.013064 20 O -0.167272 8.435348 0.175896 21 H 0.013064 0.175896 0.642216 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001026 0.002953 -0.000435 -0.000128 -0.002195 -0.001418 2 C 0.002953 0.023754 0.005843 -0.007082 -0.020948 -0.005547 3 H -0.000435 0.005843 -0.001685 0.000796 -0.005308 -0.004873 4 H -0.000128 -0.007082 0.000796 -0.000654 0.005392 0.000297 5 C -0.002195 -0.020948 -0.005308 0.005392 0.078252 0.044511 6 C -0.001418 -0.005547 -0.004873 0.000297 0.044511 -0.046933 7 H -0.000918 -0.004738 -0.002651 0.001267 0.012926 0.022930 8 H 0.000513 0.000884 0.000435 -0.000335 -0.009142 0.013931 9 C 0.000904 0.000030 0.003371 0.001644 -0.055720 -0.117675 10 H 0.000400 0.003536 0.001756 -0.000333 -0.006007 -0.000372 11 C -0.000139 -0.001255 -0.000709 0.000268 0.001366 0.035891 12 H -0.000019 -0.000433 -0.000218 0.000045 0.002547 0.007445 13 H -0.000041 0.000702 0.000150 0.000005 -0.004197 -0.002240 14 H 0.000001 -0.000375 -0.000135 0.000001 0.001578 0.001977 15 C 0.000073 0.005453 0.001405 -0.001166 -0.010868 -0.004473 16 H 0.000375 0.000412 0.001478 -0.000949 -0.005905 0.001776 17 H 0.000177 0.000185 0.000394 -0.000426 -0.001669 -0.001232 18 H -0.000599 -0.001437 -0.001738 0.002596 0.003267 -0.001254 19 O -0.000505 0.003915 0.000700 -0.000756 -0.007855 -0.001090 20 O 0.000004 0.000823 0.000175 -0.000038 -0.002394 -0.000266 21 H 0.000029 -0.000083 -0.000008 -0.000008 0.000505 -0.000213 7 8 9 10 11 12 1 H -0.000918 0.000513 0.000904 0.000400 -0.000139 -0.000019 2 C -0.004738 0.000884 0.000030 0.003536 -0.001255 -0.000433 3 H -0.002651 0.000435 0.003371 0.001756 -0.000709 -0.000218 4 H 0.001267 -0.000335 0.001644 -0.000333 0.000268 0.000045 5 C 0.012926 -0.009142 -0.055720 -0.006007 0.001366 0.002547 6 C 0.022930 0.013931 -0.117675 -0.000372 0.035891 0.007445 7 H 0.026777 0.001838 -0.017991 -0.002040 0.002320 0.000224 8 H 0.001838 0.011109 -0.039997 0.002639 0.006488 0.000444 9 C -0.017991 -0.039997 1.439090 -0.032638 -0.106337 -0.013766 10 H -0.002040 0.002639 -0.032638 -0.072390 0.002710 -0.000299 11 C 0.002320 0.006488 -0.106337 0.002710 -0.002549 0.019275 12 H 0.000224 0.000444 -0.013766 -0.000299 0.019275 0.028344 13 H -0.000389 0.000714 -0.002373 -0.000014 0.005498 -0.003931 14 H 0.000245 -0.000090 0.001945 -0.001797 0.002698 0.002128 15 C -0.001403 0.002363 0.005210 -0.000121 0.000520 -0.000757 16 H 0.000207 -0.000118 -0.013139 0.000383 0.004001 0.000318 17 H 0.000210 -0.000248 -0.003122 0.000157 0.000634 0.000071 18 H 0.000296 -0.000084 0.006119 -0.000080 -0.001333 -0.000051 19 O -0.004257 0.001203 0.004084 0.000121 -0.000621 -0.000144 20 O -0.000860 -0.000386 0.000820 0.000021 -0.000244 -0.000068 21 H 0.000189 -0.000136 -0.000140 0.000005 0.000093 0.000015 13 14 15 16 17 18 1 H -0.000041 0.000001 0.000073 0.000375 0.000177 -0.000599 2 C 0.000702 -0.000375 0.005453 0.000412 0.000185 -0.001437 3 H 0.000150 -0.000135 0.001405 0.001478 0.000394 -0.001738 4 H 0.000005 0.000001 -0.001166 -0.000949 -0.000426 0.002596 5 C -0.004197 0.001578 -0.010868 -0.005905 -0.001669 0.003267 6 C -0.002240 0.001977 -0.004473 0.001776 -0.001232 -0.001254 7 H -0.000389 0.000245 -0.001403 0.000207 0.000210 0.000296 8 H 0.000714 -0.000090 0.002363 -0.000118 -0.000248 -0.000084 9 C -0.002373 0.001945 0.005210 -0.013139 -0.003122 0.006119 10 H -0.000014 -0.001797 -0.000121 0.000383 0.000157 -0.000080 11 C 0.005498 0.002698 0.000520 0.004001 0.000634 -0.001333 12 H -0.003931 0.002128 -0.000757 0.000318 0.000071 -0.000051 13 H 0.032292 -0.002295 0.002594 0.001443 -0.000236 -0.000139 14 H -0.002295 0.002207 -0.000774 -0.000140 -0.000038 -0.000065 15 C 0.002594 -0.000774 0.025129 0.001334 -0.000874 -0.002864 16 H 0.001443 -0.000140 0.001334 -0.006468 -0.000951 0.001436 17 H -0.000236 -0.000038 -0.000874 -0.000951 0.003580 -0.000782 18 H -0.000139 -0.000065 -0.002864 0.001436 -0.000782 0.002682 19 O 0.000011 -0.000018 -0.001781 0.001241 -0.000011 -0.003643 20 O 0.000035 -0.000005 0.000053 0.000035 0.000096 -0.000446 21 H 0.000009 0.000001 0.000462 -0.000041 0.000051 0.000202 19 20 21 1 H -0.000505 0.000004 0.000029 2 C 0.003915 0.000823 -0.000083 3 H 0.000700 0.000175 -0.000008 4 H -0.000756 -0.000038 -0.000008 5 C -0.007855 -0.002394 0.000505 6 C -0.001090 -0.000266 -0.000213 7 H -0.004257 -0.000860 0.000189 8 H 0.001203 -0.000386 -0.000136 9 C 0.004084 0.000820 -0.000140 10 H 0.000121 0.000021 0.000005 11 C -0.000621 -0.000244 0.000093 12 H -0.000144 -0.000068 0.000015 13 H 0.000011 0.000035 0.000009 14 H -0.000018 -0.000005 0.000001 15 C -0.001781 0.000053 0.000462 16 H 0.001241 0.000035 -0.000041 17 H -0.000011 0.000096 0.000051 18 H -0.003643 -0.000446 0.000202 19 O 0.012590 0.001179 -0.000927 20 O 0.001179 0.001533 0.000275 21 H -0.000927 0.000275 -0.000034 Mulliken charges and spin densities: 1 2 1 H 0.258039 0.000058 2 C -1.236646 0.006592 3 H 0.330414 -0.001258 4 H 0.242228 0.000435 5 C 1.991555 0.018136 6 C -0.554122 -0.058828 7 H 0.290937 0.034182 8 H 0.206239 -0.007974 9 C -0.543397 1.060318 10 H 0.354278 -0.104362 11 C -0.870678 -0.031424 12 H 0.295783 0.041167 13 H 0.308658 0.027599 14 H 0.228607 0.007050 15 C -1.372545 0.019513 16 H 0.306655 -0.013273 17 H 0.348264 -0.004034 18 H 0.185004 0.002081 19 O -0.604566 0.003437 20 O -0.308756 0.000341 21 H 0.144048 0.000246 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.405965 0.005827 5 C 1.991555 0.018136 6 C -0.056945 -0.032621 9 C -0.189118 0.955956 11 C -0.037631 0.044391 15 C -0.532622 0.004287 19 O -0.604566 0.003437 20 O -0.164707 0.000587 APT charges: 1 1 H 0.001688 2 C -0.013399 3 H 0.010169 4 H -0.003817 5 C 0.504925 6 C -0.032363 7 H -0.022779 8 H 0.000665 9 C 0.020077 10 H -0.007218 11 C 0.063739 12 H -0.021400 13 H -0.013360 14 H -0.014221 15 C -0.046488 16 H 0.012243 17 H 0.002663 18 H -0.013375 19 O -0.349872 20 O -0.317591 21 H 0.239713 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.005359 5 C 0.504925 6 C -0.054477 9 C 0.012859 11 C 0.014759 15 C -0.044957 19 O -0.349872 20 O -0.077878 Electronic spatial extent (au): = 1161.0590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6963 Y= 0.3337 Z= 1.7086 Tot= 1.8749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5748 YY= -49.8762 ZZ= -51.3165 XY= 1.1689 XZ= -3.9563 YZ= -2.3667 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0143 YY= 0.7130 ZZ= -0.7273 XY= 1.1689 XZ= -3.9563 YZ= -2.3667 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.0262 YYY= -6.8603 ZZZ= -2.5020 XYY= -7.8484 XXY= -7.8381 XXZ= 11.4665 XZZ= -7.3711 YZZ= -1.5562 YYZ= 2.2813 XYZ= 5.3635 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -871.0356 YYYY= -373.6129 ZZZZ= -256.3132 XXXY= 42.5664 XXXZ= -18.0048 YYYX= 19.3483 YYYZ= -5.9993 ZZZX= 4.3822 ZZZY= -1.1077 XXYY= -196.3574 XXZZ= -196.2509 YYZZ= -103.0630 XXYZ= -10.0307 YYXZ= -10.4485 ZZXY= 3.4902 N-N= 4.133328183467D+02 E-N=-1.729255643381D+03 KE= 3.844606363344D+02 Exact polarizability: 92.976 -0.026 86.076 -0.093 -1.895 77.668 Approx polarizability: 89.939 1.710 93.878 0.331 -1.610 84.731 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00016 0.71157 0.25391 0.23735 2 C(13) -0.00043 -0.48003 -0.17129 -0.16012 3 H(1) 0.00005 0.21677 0.07735 0.07231 4 H(1) -0.00007 -0.33139 -0.11825 -0.11054 5 C(13) 0.05739 64.51480 23.02049 21.51982 6 C(13) -0.02763 -31.05704 -11.08192 -10.35951 7 H(1) 0.01294 57.85598 20.64445 19.29868 8 H(1) 0.00270 12.06922 4.30660 4.02586 9 C(13) 0.02942 33.07726 11.80279 11.03339 10 H(1) -0.01378 -61.61256 -21.98489 -20.55174 11 C(13) -0.02830 -31.81603 -11.35275 -10.61269 12 H(1) 0.02469 110.34352 39.37331 36.80664 13 H(1) 0.01992 89.04154 31.77224 29.70106 14 H(1) 0.00080 3.57618 1.27607 1.19289 15 C(13) -0.00169 -1.90223 -0.67876 -0.63452 16 H(1) 0.00027 1.21526 0.43363 0.40537 17 H(1) 0.00033 1.47601 0.52668 0.49234 18 H(1) -0.00009 -0.40316 -0.14386 -0.13448 19 O(17) -0.00026 0.15546 0.05547 0.05186 20 O(17) -0.00022 0.13387 0.04777 0.04465 21 H(1) 0.00008 0.33717 0.12031 0.11247 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002234 0.000198 -0.002431 2 Atom 0.007162 -0.000706 -0.006456 3 Atom 0.001994 0.004859 -0.006853 4 Atom 0.002203 -0.000002 -0.002201 5 Atom 0.029328 -0.022604 -0.006724 6 Atom 0.009905 -0.009844 -0.000061 7 Atom 0.008386 -0.007947 -0.000438 8 Atom 0.003926 0.002783 -0.006709 9 Atom -0.390726 -0.343660 0.734386 10 Atom -0.055208 0.059857 -0.004650 11 Atom -0.003851 -0.002990 0.006841 12 Atom -0.000874 0.009277 -0.008403 13 Atom -0.005577 0.001451 0.004125 14 Atom 0.010662 -0.008245 -0.002417 15 Atom 0.005818 -0.006917 0.001099 16 Atom -0.000023 -0.008214 0.008238 17 Atom 0.000878 -0.001178 0.000300 18 Atom 0.001887 -0.002910 0.001022 19 Atom 0.031552 -0.017733 -0.013820 20 Atom 0.001719 0.003436 -0.005154 21 Atom 0.001652 -0.000550 -0.001102 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004154 0.001687 -0.001468 2 Atom -0.002494 0.000536 0.001745 3 Atom -0.008721 -0.001179 0.002556 4 Atom -0.002816 -0.001230 0.000976 5 Atom -0.030997 -0.045494 0.023604 6 Atom 0.006723 0.003308 0.004782 7 Atom 0.002079 0.012131 0.000748 8 Atom 0.012637 0.001913 0.001626 9 Atom -0.186856 -0.467453 0.521940 10 Atom 0.029223 -0.033599 -0.010841 11 Atom -0.012804 0.001619 -0.001212 12 Atom -0.011628 0.002231 -0.000990 13 Atom -0.003588 0.004585 -0.012384 14 Atom -0.004923 0.008795 -0.001848 15 Atom 0.004963 -0.001881 0.001924 16 Atom 0.000605 -0.009522 0.000430 17 Atom 0.002550 -0.003811 -0.003499 18 Atom -0.000149 -0.003319 0.000354 19 Atom 0.001912 -0.014668 -0.002749 20 Atom -0.003216 0.000034 -0.000382 21 Atom 0.001624 -0.000819 -0.000542 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0032 -1.681 -0.600 -0.561 0.3518 0.7059 0.6148 1 H(1) Bbb -0.0029 -1.562 -0.557 -0.521 -0.5478 -0.3773 0.7467 Bcc 0.0061 3.243 1.157 1.082 0.7590 -0.5995 0.2539 Baa -0.0070 -0.946 -0.338 -0.316 -0.0879 -0.2962 0.9511 2 C(13) Bbb -0.0008 -0.112 -0.040 -0.037 0.2641 0.9137 0.3090 Bcc 0.0079 1.058 0.378 0.353 0.9605 -0.2784 0.0020 Baa -0.0075 -4.001 -1.428 -1.335 -0.1745 -0.3160 0.9326 3 H(1) Bbb -0.0051 -2.745 -0.979 -0.915 0.7511 0.5696 0.3336 Bcc 0.0126 6.745 2.407 2.250 -0.6367 0.7587 0.1380 Baa -0.0026 -1.380 -0.492 -0.460 0.0928 -0.2617 0.9607 4 H(1) Bbb -0.0019 -1.017 -0.363 -0.339 0.5901 0.7916 0.1586 Bcc 0.0045 2.396 0.855 0.799 0.8020 -0.5522 -0.2279 Baa -0.0398 -5.339 -1.905 -1.781 0.1563 -0.6895 0.7073 5 C(13) Bbb -0.0359 -4.812 -1.717 -1.605 0.6246 0.6237 0.4700 Bcc 0.0756 10.151 3.622 3.386 0.7652 -0.3683 -0.5281 Baa -0.0130 -1.742 -0.622 -0.581 -0.2320 0.9301 -0.2847 6 C(13) Bbb -0.0006 -0.078 -0.028 -0.026 -0.3973 0.1766 0.9006 Bcc 0.0136 1.821 0.650 0.607 0.8879 0.3221 0.3285 Baa -0.0092 -4.928 -1.759 -1.644 -0.5394 0.4611 0.7046 7 H(1) Bbb -0.0078 -4.176 -1.490 -1.393 0.2030 0.8833 -0.4226 Bcc 0.0171 9.105 3.249 3.037 0.8172 0.0850 0.5701 Baa -0.0093 -4.964 -1.771 -1.656 -0.6940 0.7172 0.0621 8 H(1) Bbb -0.0070 -3.721 -1.328 -1.241 -0.0351 -0.1199 0.9922 Bcc 0.0163 8.685 3.099 2.897 0.7191 0.6864 0.1084 Baa -0.5600 -75.146 -26.814 -25.066 0.8764 -0.2442 0.4150 9 C(13) Bbb -0.5541 -74.353 -26.531 -24.801 0.3622 0.9022 -0.2341 Bcc 1.1141 149.499 53.345 49.868 -0.3173 0.3555 0.8792 Baa -0.0755 -40.274 -14.371 -13.434 0.9009 -0.1623 0.4025 10 H(1) Bbb 0.0038 2.017 0.720 0.673 -0.3311 0.3425 0.8792 Bcc 0.0717 38.257 13.651 12.761 0.2806 0.9254 -0.2548 Baa -0.0162 -2.179 -0.777 -0.727 0.7196 0.6943 -0.0140 11 C(13) Bbb 0.0058 0.772 0.275 0.257 -0.3250 0.3546 0.8767 Bcc 0.0105 1.407 0.502 0.469 -0.6137 0.6263 -0.4808 Baa -0.0098 -5.254 -1.875 -1.753 -0.6125 -0.3353 0.7159 12 H(1) Bbb -0.0072 -3.845 -1.372 -1.283 0.5684 0.4426 0.6936 Bcc 0.0171 9.099 3.247 3.035 -0.5494 0.8317 -0.0805 Baa -0.0097 -5.188 -1.851 -1.730 -0.1392 0.7148 0.6853 13 H(1) Bbb -0.0070 -3.752 -1.339 -1.252 0.9577 0.2731 -0.0904 Bcc 0.0168 8.940 3.190 2.982 0.2518 -0.6438 0.7226 Baa -0.0095 -5.056 -1.804 -1.687 0.2734 0.9577 -0.0899 14 H(1) Bbb -0.0067 -3.588 -1.280 -1.197 -0.3974 0.1976 0.8961 Bcc 0.0162 8.644 3.085 2.883 0.8760 -0.2093 0.4346 Baa -0.0092 -1.235 -0.441 -0.412 -0.3312 0.9147 -0.2314 15 C(13) Bbb 0.0015 0.197 0.070 0.066 0.0972 0.2770 0.9559 Bcc 0.0077 1.038 0.370 0.346 0.9385 0.2941 -0.1807 Baa -0.0085 -4.517 -1.612 -1.507 -0.2673 0.9473 -0.1768 16 H(1) Bbb -0.0060 -3.213 -1.146 -1.072 0.7922 0.3204 0.5194 Bcc 0.0145 7.729 2.758 2.578 -0.5486 0.0012 0.8361 Baa -0.0041 -2.187 -0.780 -0.730 0.1945 0.6786 0.7082 17 H(1) Bbb -0.0026 -1.397 -0.498 -0.466 0.7626 -0.5587 0.3259 Bcc 0.0067 3.584 1.279 1.196 -0.6169 -0.4767 0.6263 Baa -0.0030 -1.575 -0.562 -0.525 -0.0700 0.9868 -0.1463 18 H(1) Bbb -0.0019 -0.995 -0.355 -0.332 0.6578 0.1559 0.7369 Bcc 0.0048 2.570 0.917 0.857 0.7499 -0.0447 -0.6600 Baa -0.0201 1.455 0.519 0.485 0.1764 0.6816 0.7102 19 O(17) Bbb -0.0159 1.151 0.411 0.384 -0.2284 0.7301 -0.6440 Bcc 0.0360 -2.606 -0.930 -0.869 0.9574 0.0486 -0.2845 Baa -0.0052 0.374 0.134 0.125 0.0190 0.0514 0.9985 20 O(17) Bbb -0.0007 0.054 0.019 0.018 0.7936 0.6067 -0.0464 Bcc 0.0059 -0.428 -0.153 -0.143 -0.6082 0.7933 -0.0293 Baa -0.0015 -0.788 -0.281 -0.263 -0.2571 0.7818 0.5680 21 H(1) Bbb -0.0013 -0.685 -0.244 -0.228 0.4526 -0.4219 0.7856 Bcc 0.0028 1.473 0.526 0.491 0.8539 0.4590 -0.2454 --------------------------------------------------------------------------------- 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 --- -10.8214 -3.3396 -0.0010 -0.0008 0.0009 4.3895 Low frequencies --- 58.2646 67.8012 86.3275 Diagonal vibrational polarizability: 41.5456682 8.4723965 23.5906084 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 -- 58.1766 67.7854 86.3214 Red. masses -- 1.1233 2.4185 2.0802 Frc consts -- 0.0022 0.0065 0.0091 IR Inten -- 1.0839 0.1021 0.1504 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.02 -0.02 -0.19 0.01 -0.04 -0.18 0.03 0.07 2 6 0.03 -0.01 -0.01 -0.12 0.04 -0.04 -0.01 0.01 0.03 3 1 0.03 -0.03 0.01 -0.13 0.10 -0.11 0.04 0.00 -0.11 4 1 0.02 0.01 -0.04 -0.11 0.01 -0.01 0.08 0.00 0.17 5 6 0.00 -0.01 0.01 -0.02 0.05 -0.02 0.02 0.01 -0.03 6 6 0.00 -0.04 0.03 0.02 0.11 -0.01 -0.02 0.06 -0.12 7 1 -0.01 -0.10 0.02 0.10 0.22 0.00 -0.02 0.18 -0.08 8 1 0.02 -0.04 0.09 -0.03 0.11 -0.12 -0.06 0.06 -0.22 9 6 -0.01 0.00 0.01 0.01 0.01 0.14 0.00 -0.02 -0.09 10 1 0.01 -0.05 -0.15 0.04 0.08 0.39 0.15 -0.13 -0.27 11 6 0.04 0.03 -0.03 -0.02 -0.20 -0.08 -0.15 0.00 0.16 12 1 0.48 0.32 -0.26 0.01 -0.01 -0.33 0.10 0.05 0.18 13 1 -0.12 -0.41 -0.30 -0.08 -0.47 -0.23 -0.41 -0.09 0.00 14 1 -0.17 0.21 0.41 -0.03 -0.27 0.13 -0.26 0.04 0.46 15 6 -0.02 0.00 0.01 0.01 0.09 -0.01 0.11 -0.04 -0.05 16 1 0.01 -0.05 0.00 -0.02 0.16 -0.02 0.07 0.04 -0.06 17 1 -0.09 0.00 0.03 0.08 0.10 0.00 0.21 -0.03 -0.09 18 1 0.00 0.06 0.01 -0.02 0.04 -0.02 0.09 -0.14 -0.01 19 8 -0.01 0.01 0.00 0.01 -0.04 -0.01 0.01 -0.01 0.03 20 8 -0.03 0.01 0.00 0.10 -0.04 0.05 0.03 -0.01 0.04 21 1 -0.05 0.02 -0.01 0.11 -0.05 0.05 0.08 -0.01 0.08 4 5 6 A A A Frequencies -- 143.3848 216.3106 220.0005 Red. masses -- 4.0495 1.4542 1.6876 Frc consts -- 0.0491 0.0401 0.0481 IR Inten -- 3.2849 2.7792 8.4745 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.04 -0.06 0.41 0.01 -0.11 0.48 0.13 0.00 2 6 0.00 0.02 -0.03 0.01 -0.02 -0.05 0.02 0.03 0.06 3 1 -0.03 0.04 0.03 -0.14 0.03 0.34 -0.14 0.03 0.53 4 1 -0.05 0.07 -0.12 -0.25 -0.09 -0.36 -0.27 -0.06 -0.27 5 6 -0.02 0.04 0.08 0.01 -0.02 -0.03 0.00 0.02 0.01 6 6 -0.08 -0.05 0.06 0.00 -0.01 -0.05 -0.01 0.03 -0.01 7 1 -0.15 -0.14 0.05 0.04 0.03 -0.05 -0.06 0.03 0.01 8 1 -0.09 -0.04 0.16 0.02 -0.01 -0.08 -0.01 0.03 0.00 9 6 -0.05 -0.07 -0.07 -0.04 0.03 0.06 0.02 0.00 -0.09 10 1 0.01 -0.14 -0.27 -0.16 0.17 0.39 0.10 -0.07 -0.24 11 6 -0.08 -0.04 0.00 -0.03 0.02 0.03 -0.06 -0.02 -0.02 12 1 -0.05 -0.06 0.04 -0.02 0.04 0.00 -0.07 -0.05 0.01 13 1 -0.12 0.00 0.00 -0.02 -0.02 0.02 -0.13 0.02 -0.04 14 1 -0.08 -0.03 0.01 -0.03 0.02 0.05 -0.04 -0.07 0.02 15 6 0.04 0.15 0.10 0.12 -0.02 -0.05 -0.10 0.00 0.02 16 1 0.14 0.02 -0.01 0.24 -0.17 -0.16 -0.05 -0.12 0.05 17 1 -0.13 0.14 0.20 -0.05 -0.03 -0.04 -0.26 -0.01 0.03 18 1 0.14 0.34 0.13 0.25 0.13 0.05 -0.07 0.12 -0.02 19 8 -0.04 0.01 0.18 -0.03 0.01 0.06 0.04 -0.02 -0.06 20 8 0.19 -0.03 -0.28 -0.06 0.00 -0.01 0.10 -0.02 0.09 21 1 0.28 -0.38 -0.25 0.08 -0.02 0.10 -0.15 0.05 -0.09 7 8 9 A A A Frequencies -- 256.7828 273.5231 286.1546 Red. masses -- 1.0500 2.1258 1.1640 Frc consts -- 0.0408 0.0937 0.0562 IR Inten -- 45.6240 19.6012 45.1674 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 -0.03 0.02 0.12 0.00 -0.03 0.07 -0.01 -0.03 2 6 -0.03 0.00 0.00 0.18 0.00 -0.04 -0.06 0.00 0.00 3 1 0.02 0.01 -0.17 0.29 -0.14 -0.15 -0.15 0.07 0.14 4 1 0.07 0.01 0.13 0.32 0.16 0.04 -0.19 -0.08 -0.12 5 6 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.01 6 6 0.01 0.02 0.00 -0.06 -0.04 -0.03 0.00 -0.02 0.01 7 1 0.01 0.04 0.00 -0.07 -0.04 -0.03 0.00 -0.05 0.01 8 1 0.01 0.02 -0.02 0.00 -0.04 -0.03 -0.02 -0.02 0.04 9 6 0.01 0.01 0.01 -0.12 0.05 0.05 0.01 -0.04 -0.01 10 1 0.02 0.01 0.01 -0.28 0.21 0.41 0.00 -0.03 -0.02 11 6 0.00 0.00 0.01 -0.10 0.04 -0.03 0.03 -0.01 0.01 12 1 -0.02 -0.01 0.02 -0.12 0.07 -0.08 0.07 0.00 0.02 13 1 0.01 0.02 0.02 -0.09 -0.02 -0.04 0.03 -0.01 0.00 14 1 0.02 -0.01 0.00 -0.10 0.02 -0.01 0.01 0.03 0.02 15 6 0.03 0.00 0.00 -0.03 -0.04 -0.01 0.07 0.02 0.01 16 1 0.25 -0.32 -0.14 -0.13 0.09 0.07 -0.10 0.33 0.05 17 1 -0.36 -0.03 0.02 0.11 -0.03 -0.04 0.42 0.05 -0.02 18 1 0.24 0.33 0.09 -0.13 -0.18 -0.07 -0.07 -0.29 -0.01 19 8 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.02 0.01 20 8 0.00 -0.01 0.02 0.13 -0.01 0.05 -0.01 0.01 -0.01 21 1 -0.51 0.03 -0.38 -0.31 -0.03 -0.30 -0.54 0.04 -0.43 10 11 12 A A A Frequencies -- 336.9479 354.3150 372.7205 Red. masses -- 2.6960 2.3610 2.1051 Frc consts -- 0.1803 0.1746 0.1723 IR Inten -- 2.8406 12.4442 3.0075 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.24 -0.16 -0.05 0.12 0.19 -0.04 0.05 0.04 2 6 0.08 -0.08 -0.10 0.03 -0.04 0.14 -0.01 0.01 0.03 3 1 0.09 -0.09 -0.12 0.05 -0.09 0.15 -0.01 0.01 0.03 4 1 0.06 0.06 -0.23 0.08 -0.13 0.26 -0.01 -0.02 0.06 5 6 0.04 -0.06 0.07 0.04 -0.06 0.00 -0.01 0.01 -0.01 6 6 0.08 0.12 0.01 0.01 -0.04 -0.03 -0.01 -0.07 0.12 7 1 0.02 0.20 0.05 -0.07 -0.05 -0.01 -0.01 -0.37 0.04 8 1 0.20 0.10 -0.11 0.04 -0.04 -0.03 0.09 -0.06 0.42 9 6 0.07 0.18 0.01 -0.01 0.00 -0.08 -0.08 0.10 0.10 10 1 0.28 0.00 -0.36 -0.22 0.22 0.43 0.09 -0.12 -0.46 11 6 -0.09 -0.02 -0.04 -0.06 0.01 -0.02 -0.11 0.00 -0.03 12 1 -0.29 -0.03 -0.12 -0.02 0.01 0.01 -0.28 0.01 -0.13 13 1 -0.21 -0.01 -0.09 -0.15 0.01 -0.05 -0.09 -0.03 -0.04 14 1 0.02 -0.25 0.02 -0.08 0.01 0.08 -0.02 -0.15 -0.07 15 6 -0.02 0.00 0.10 0.04 0.18 0.07 0.12 -0.02 -0.04 16 1 -0.09 0.09 0.17 0.02 0.32 -0.05 0.18 -0.01 -0.19 17 1 0.04 0.01 0.15 0.08 0.22 0.35 0.18 -0.02 -0.08 18 1 -0.11 -0.04 0.00 0.03 0.31 -0.02 0.22 -0.05 0.12 19 8 0.03 -0.04 0.07 0.07 -0.06 -0.11 0.04 0.00 -0.12 20 8 -0.14 -0.05 -0.05 -0.09 -0.05 -0.04 0.02 0.02 0.00 21 1 -0.18 -0.04 -0.08 0.00 0.06 0.04 0.09 0.08 0.07 13 14 15 A A A Frequencies -- 386.6401 469.1348 489.9467 Red. masses -- 2.0993 2.4084 2.7235 Frc consts -- 0.1849 0.3123 0.3852 IR Inten -- 9.4170 3.4539 12.5003 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.23 0.10 -0.09 0.24 0.13 0.16 0.13 -0.06 2 6 0.10 0.03 0.07 -0.02 0.03 0.07 0.06 0.16 -0.03 3 1 0.19 -0.21 0.19 -0.02 -0.01 0.13 0.15 -0.01 -0.05 4 1 0.16 0.11 0.10 0.01 -0.13 0.21 0.13 0.39 -0.08 5 6 -0.08 0.00 -0.06 0.02 0.00 -0.12 -0.08 0.11 0.05 6 6 -0.03 0.05 -0.05 0.13 -0.08 -0.01 -0.01 0.08 0.14 7 1 0.10 0.21 -0.04 0.14 -0.45 -0.11 -0.09 -0.12 0.10 8 1 -0.09 0.04 -0.20 0.28 -0.07 0.33 -0.03 0.09 0.32 9 6 -0.03 -0.01 0.13 0.11 0.09 -0.03 0.10 -0.02 -0.14 10 1 0.20 -0.25 -0.43 0.07 0.13 0.07 -0.06 0.18 0.38 11 6 0.08 0.00 0.02 -0.02 -0.02 0.00 0.02 -0.02 0.01 12 1 0.06 0.02 -0.03 -0.12 -0.04 -0.02 0.09 -0.06 0.11 13 1 0.25 -0.02 0.08 -0.19 0.00 -0.07 -0.14 0.04 -0.03 14 1 0.09 0.06 -0.13 0.05 -0.20 0.12 -0.01 -0.03 0.13 15 6 0.02 0.09 -0.06 -0.07 0.04 -0.14 0.05 -0.04 -0.01 16 1 0.02 0.19 -0.18 -0.11 0.03 -0.02 0.10 -0.08 -0.09 17 1 0.10 0.11 0.03 -0.11 0.04 -0.11 0.13 -0.06 -0.24 18 1 0.05 0.10 -0.03 -0.15 0.05 -0.26 0.14 -0.20 0.22 19 8 -0.10 -0.06 0.00 -0.09 0.01 0.14 -0.06 -0.09 -0.05 20 8 -0.03 -0.09 0.00 0.00 -0.02 0.01 -0.07 -0.12 -0.02 21 1 -0.10 -0.11 -0.07 -0.09 -0.12 -0.07 -0.03 -0.09 0.03 16 17 18 A A A Frequencies -- 577.2984 753.8291 881.0988 Red. masses -- 3.7702 3.9011 1.7111 Frc consts -- 0.7403 1.3061 0.7826 IR Inten -- 3.3886 0.8667 0.7224 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.23 0.01 0.05 -0.22 0.02 -0.08 0.06 0.01 2 6 0.00 0.21 -0.01 0.02 -0.21 0.03 0.02 0.06 -0.01 3 1 -0.07 0.35 -0.01 0.05 -0.28 0.04 -0.06 0.22 0.00 4 1 -0.04 0.03 0.04 0.04 -0.21 0.03 -0.04 -0.08 0.01 5 6 0.20 0.12 -0.02 0.02 0.00 0.00 0.01 -0.03 0.02 6 6 -0.04 -0.04 -0.05 -0.11 0.16 0.23 0.10 -0.11 0.13 7 1 -0.01 -0.06 -0.06 -0.14 0.19 0.24 0.26 0.54 0.26 8 1 -0.19 -0.02 0.05 -0.20 0.17 0.19 -0.03 -0.14 -0.50 9 6 -0.13 -0.05 0.08 -0.02 -0.05 -0.04 0.01 -0.05 0.00 10 1 -0.10 -0.13 -0.15 -0.03 -0.01 0.08 -0.20 -0.02 -0.08 11 6 -0.04 0.02 -0.01 -0.01 0.00 -0.01 -0.05 0.06 -0.06 12 1 -0.01 0.06 -0.06 0.10 -0.02 0.07 -0.11 0.01 -0.01 13 1 0.13 -0.03 0.04 0.01 0.04 0.01 -0.20 0.10 -0.11 14 1 -0.06 0.13 -0.13 -0.07 0.12 -0.03 -0.04 -0.02 0.03 15 6 -0.02 0.00 -0.04 -0.03 0.07 -0.28 -0.03 0.01 -0.05 16 1 -0.10 -0.19 0.38 -0.04 0.05 -0.26 0.02 0.04 -0.19 17 1 -0.22 -0.04 -0.25 -0.05 0.07 -0.35 0.06 0.01 -0.07 18 1 -0.21 -0.06 -0.27 -0.06 0.06 -0.31 0.05 -0.01 0.06 19 8 0.20 -0.08 0.09 0.14 -0.01 0.08 -0.03 0.01 0.00 20 8 -0.12 -0.13 -0.04 -0.01 0.03 -0.01 0.00 -0.01 0.00 21 1 -0.10 -0.01 0.00 -0.01 0.05 -0.01 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 884.0509 933.2469 947.6409 Red. masses -- 2.7188 1.9070 1.3675 Frc consts -- 1.2519 0.9786 0.7235 IR Inten -- 18.9595 0.6102 0.7266 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.26 0.03 0.05 0.19 0.01 0.00 0.35 0.04 2 6 0.10 -0.07 0.02 -0.03 -0.04 -0.03 -0.02 -0.07 -0.06 3 1 -0.15 0.44 -0.05 0.05 -0.27 0.08 0.03 -0.32 0.17 4 1 -0.11 -0.48 0.00 0.07 -0.01 0.08 0.09 -0.21 0.18 5 6 0.19 0.07 0.00 -0.02 0.02 -0.06 -0.01 0.06 -0.04 6 6 -0.04 0.06 0.06 0.15 0.08 0.03 -0.03 -0.04 0.01 7 1 -0.04 0.02 0.04 0.33 -0.07 -0.06 0.00 0.11 0.04 8 1 -0.10 0.07 0.12 0.17 0.08 0.17 -0.13 -0.04 -0.13 9 6 0.00 -0.01 0.00 -0.02 -0.11 0.02 0.01 0.02 0.00 10 1 0.02 -0.01 0.01 0.15 -0.14 0.12 -0.11 0.05 -0.06 11 6 -0.01 0.00 0.00 -0.14 0.02 -0.07 0.04 0.01 0.01 12 1 0.04 0.00 0.02 0.20 0.03 0.04 -0.10 -0.02 -0.01 13 1 0.02 0.01 0.01 0.15 0.07 0.08 -0.12 0.01 -0.07 14 1 -0.03 0.05 -0.02 -0.33 0.47 -0.29 0.12 -0.18 0.13 15 6 0.08 0.02 0.01 0.02 0.01 0.07 0.03 0.08 0.07 16 1 -0.02 -0.08 0.38 0.02 -0.08 0.19 0.07 -0.23 0.34 17 1 -0.13 0.00 -0.02 -0.04 -0.01 -0.04 -0.09 0.00 -0.44 18 1 -0.11 0.05 -0.27 -0.01 -0.06 0.07 -0.03 -0.23 0.18 19 8 -0.21 0.04 -0.10 -0.02 -0.01 0.00 0.00 -0.01 -0.01 20 8 0.01 -0.07 0.02 0.00 0.02 0.00 0.00 0.02 0.00 21 1 0.00 -0.10 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 974.4988 993.7951 1010.5237 Red. masses -- 1.6895 1.5781 2.6701 Frc consts -- 0.9453 0.9183 1.6065 IR Inten -- 1.8374 0.4487 2.8822 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.37 -0.01 -0.06 0.34 0.02 -0.17 0.31 0.04 2 6 0.00 -0.06 0.07 0.01 0.04 -0.07 0.05 -0.01 -0.08 3 1 0.02 0.01 -0.08 -0.03 0.02 0.08 -0.09 0.12 0.12 4 1 -0.04 0.11 -0.09 0.03 -0.16 0.10 -0.01 -0.46 0.14 5 6 -0.01 0.08 0.10 0.01 -0.06 -0.06 -0.02 -0.03 -0.04 6 6 0.08 -0.04 -0.07 -0.03 0.03 0.07 -0.03 0.03 0.00 7 1 -0.03 -0.04 -0.04 -0.06 0.08 0.09 -0.18 -0.03 0.03 8 1 0.05 -0.04 -0.03 -0.02 0.03 0.00 0.14 0.02 0.01 9 6 0.02 -0.03 -0.03 0.03 -0.03 -0.08 -0.01 0.03 -0.01 10 1 0.03 -0.02 0.04 0.01 0.02 0.05 0.12 0.01 0.04 11 6 -0.05 0.04 0.07 -0.04 0.04 0.11 -0.01 -0.04 0.01 12 1 -0.22 0.27 -0.35 -0.25 0.31 -0.40 0.13 -0.02 0.04 13 1 0.30 -0.33 0.07 0.33 -0.40 0.07 0.12 -0.01 0.08 14 1 0.06 -0.04 -0.21 0.13 -0.11 -0.21 -0.07 0.11 -0.07 15 6 -0.04 0.08 -0.03 0.02 -0.05 0.02 -0.09 -0.01 0.04 16 1 0.05 -0.07 -0.08 -0.03 0.05 0.01 0.05 0.04 -0.36 17 1 0.02 0.04 -0.43 0.01 -0.02 0.26 0.17 0.00 -0.01 18 1 0.04 -0.15 0.21 -0.02 0.08 -0.11 0.15 -0.08 0.40 19 8 -0.01 0.03 -0.01 -0.01 -0.04 0.01 0.06 0.22 0.02 20 8 0.00 -0.04 0.00 0.00 0.05 0.00 -0.01 -0.20 0.01 21 1 0.00 -0.01 0.01 -0.01 -0.01 -0.02 0.01 0.07 0.07 25 26 27 A A A Frequencies -- 1021.0346 1086.4967 1156.9149 Red. masses -- 1.9117 1.5560 1.9032 Frc consts -- 1.1742 1.0822 1.5009 IR Inten -- 1.6761 0.7724 0.6585 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.07 -0.04 0.06 0.11 -0.01 0.01 0.08 0.00 2 6 -0.10 -0.02 0.02 -0.05 0.04 -0.01 -0.01 0.01 -0.02 3 1 0.11 -0.38 -0.03 0.03 -0.12 0.01 0.00 -0.04 0.02 4 1 0.05 0.39 -0.05 0.04 0.20 0.01 0.01 -0.01 0.02 5 6 -0.01 0.00 -0.03 0.00 -0.07 0.06 0.01 -0.01 0.03 6 6 0.01 0.00 0.03 -0.01 -0.07 0.04 -0.10 -0.06 -0.03 7 1 0.24 0.05 -0.02 -0.37 0.14 0.19 -0.33 -0.06 0.03 8 1 -0.22 0.01 0.02 0.35 -0.11 -0.26 -0.22 -0.06 -0.04 9 6 0.01 -0.05 -0.01 0.00 0.10 -0.03 0.17 -0.05 0.10 10 1 -0.16 0.00 -0.03 0.18 0.06 0.03 0.71 -0.16 0.34 11 6 0.01 0.06 0.01 -0.03 -0.09 0.02 -0.06 0.12 -0.07 12 1 -0.20 0.07 -0.11 0.26 -0.03 0.07 -0.16 0.07 -0.05 13 1 -0.11 -0.05 -0.09 0.25 -0.03 0.17 -0.17 0.10 -0.12 14 1 0.11 -0.17 0.06 -0.14 0.21 -0.13 -0.05 0.08 -0.03 15 6 0.08 -0.04 -0.01 0.07 0.04 -0.04 0.00 0.00 -0.01 16 1 -0.06 0.03 0.26 -0.01 -0.07 0.25 -0.01 0.01 -0.02 17 1 -0.12 -0.02 0.24 -0.14 0.01 -0.16 0.00 0.00 -0.01 18 1 -0.11 0.14 -0.37 -0.12 -0.01 -0.27 0.00 0.01 -0.03 19 8 0.01 0.16 -0.01 -0.02 0.03 -0.02 0.00 0.00 -0.01 20 8 0.00 -0.13 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 21 1 0.02 0.06 0.05 0.02 0.00 0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1185.6562 1214.7245 1262.1817 Red. masses -- 2.1191 1.9951 2.7686 Frc consts -- 1.7552 1.7345 2.5987 IR Inten -- 36.2663 7.1235 26.6310 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.26 -0.03 -0.05 0.25 0.01 -0.23 0.13 0.03 2 6 -0.10 -0.04 -0.06 0.00 0.02 -0.06 0.07 -0.05 -0.09 3 1 0.07 -0.43 0.10 -0.04 0.02 0.10 -0.08 0.01 0.25 4 1 0.15 0.14 0.16 0.05 -0.07 0.08 0.03 -0.45 0.14 5 6 0.21 0.11 0.08 -0.01 -0.08 0.14 -0.19 0.19 0.20 6 6 0.06 -0.02 -0.03 0.08 0.10 -0.04 0.06 -0.07 -0.06 7 1 -0.35 0.08 0.11 -0.41 -0.12 0.03 0.18 0.02 -0.07 8 1 -0.24 0.01 0.07 0.56 0.07 0.11 -0.20 -0.05 0.00 9 6 -0.02 0.03 0.01 -0.10 -0.14 0.03 0.02 0.04 0.00 10 1 -0.14 0.04 -0.07 -0.07 -0.16 0.01 -0.01 0.05 -0.02 11 6 0.00 -0.03 0.00 0.06 0.08 -0.01 -0.02 -0.02 0.00 12 1 0.05 -0.02 0.02 -0.25 -0.04 0.01 0.08 0.01 0.00 13 1 0.04 0.02 0.04 -0.22 -0.01 -0.17 0.07 0.01 0.06 14 1 -0.03 0.04 0.00 0.15 -0.20 0.17 -0.05 0.05 -0.04 15 6 -0.08 -0.07 -0.02 0.02 0.02 -0.04 0.07 -0.08 -0.06 16 1 -0.03 0.15 -0.37 0.00 0.01 0.01 -0.13 0.23 0.05 17 1 0.20 -0.01 0.20 -0.07 0.00 -0.12 -0.15 -0.05 0.24 18 1 0.11 0.15 0.10 -0.06 0.01 -0.16 -0.06 0.22 -0.39 19 8 -0.06 -0.01 -0.02 -0.02 0.01 -0.02 0.04 -0.02 0.00 20 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 21 1 -0.01 -0.12 -0.02 0.02 -0.04 0.01 0.01 0.08 0.02 31 32 33 A A A Frequencies -- 1318.5289 1325.3972 1394.6906 Red. masses -- 1.4046 1.7241 1.2134 Frc consts -- 1.4388 1.7844 1.3906 IR Inten -- 10.0877 5.8188 42.5080 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.05 -0.02 0.03 -0.27 -0.03 -0.02 -0.01 0.01 2 6 -0.03 0.00 -0.02 0.00 -0.01 0.04 0.01 0.01 0.01 3 1 0.01 -0.10 0.05 0.11 -0.17 -0.07 0.02 0.00 -0.02 4 1 0.06 0.00 0.09 -0.10 -0.14 -0.03 -0.04 -0.03 -0.03 5 6 0.08 0.02 0.08 -0.02 0.18 -0.12 -0.02 -0.01 -0.01 6 6 -0.13 -0.01 0.02 0.01 -0.03 0.04 0.05 -0.02 0.00 7 1 0.71 -0.09 -0.21 -0.31 0.11 0.15 0.01 0.10 0.05 8 1 0.45 -0.05 -0.16 0.55 -0.08 -0.25 -0.23 0.01 0.10 9 6 -0.03 0.01 -0.04 -0.07 -0.02 -0.02 -0.08 0.02 -0.03 10 1 0.25 -0.03 0.11 0.27 -0.09 0.12 0.31 -0.05 0.13 11 6 0.01 0.02 0.00 0.03 0.03 0.00 -0.01 0.04 -0.02 12 1 0.03 -0.02 0.06 -0.05 -0.03 0.04 0.11 -0.14 0.26 13 1 0.03 -0.06 -0.02 -0.03 -0.04 -0.05 0.23 -0.21 -0.01 14 1 0.06 -0.09 0.03 0.08 -0.10 0.07 0.12 -0.25 0.14 15 6 -0.02 -0.01 0.00 0.00 -0.05 0.00 0.01 0.01 0.01 16 1 0.02 0.05 -0.17 -0.09 0.05 0.13 0.03 -0.03 -0.01 17 1 0.06 -0.01 -0.10 0.04 -0.01 0.28 -0.01 0.00 0.02 18 1 -0.01 0.07 -0.04 0.12 0.07 0.11 -0.04 -0.04 -0.03 19 8 -0.01 0.00 -0.01 0.01 -0.02 0.02 0.03 0.03 -0.02 20 8 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.02 0.03 21 1 0.01 -0.06 0.00 -0.02 0.15 0.00 0.00 -0.70 -0.05 34 35 36 A A A Frequencies -- 1398.1103 1405.4637 1419.9926 Red. masses -- 1.1871 1.3665 1.2672 Frc consts -- 1.3671 1.5903 1.5055 IR Inten -- 27.7756 19.5907 10.1300 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.22 -0.07 0.03 0.14 0.06 -0.06 -0.42 -0.12 2 6 0.00 0.06 -0.01 0.01 -0.06 0.02 0.00 0.12 -0.01 3 1 0.12 -0.22 0.06 -0.05 0.14 -0.13 0.23 -0.42 0.12 4 1 -0.07 -0.22 0.07 -0.01 0.12 -0.10 -0.15 -0.39 0.11 5 6 -0.01 0.00 0.01 -0.02 0.06 -0.06 0.01 -0.03 -0.01 6 6 -0.03 0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.00 7 1 -0.01 -0.10 -0.04 -0.12 -0.02 0.03 -0.07 -0.05 0.00 8 1 0.14 -0.01 -0.10 0.11 -0.02 -0.10 -0.08 0.01 -0.01 9 6 0.05 -0.01 0.02 0.01 -0.01 0.01 0.02 0.00 0.01 10 1 -0.21 0.04 -0.09 -0.05 0.00 -0.02 -0.09 0.02 -0.04 11 6 0.02 -0.04 0.02 0.02 -0.02 0.01 -0.03 0.02 -0.02 12 1 -0.10 0.12 -0.24 -0.08 0.06 -0.14 0.08 -0.07 0.14 13 1 -0.21 0.19 0.01 -0.12 0.11 0.00 0.13 -0.11 0.00 14 1 -0.10 0.23 -0.12 -0.05 0.12 -0.05 0.03 -0.11 0.04 15 6 0.00 0.01 -0.04 0.02 -0.04 0.13 0.01 0.00 0.07 16 1 -0.04 -0.03 0.13 0.09 0.27 -0.43 0.11 0.05 -0.26 17 1 0.00 0.02 0.13 -0.11 -0.11 -0.42 -0.03 -0.04 -0.23 18 1 0.08 -0.04 0.11 -0.22 0.17 -0.36 -0.17 0.03 -0.21 19 8 0.03 0.02 -0.02 0.02 0.01 0.00 -0.02 -0.01 0.01 20 8 -0.02 0.02 0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 21 1 0.00 -0.64 -0.04 0.00 -0.29 -0.01 0.00 0.22 0.02 37 38 39 A A A Frequencies -- 1431.0375 1476.0102 1484.5293 Red. masses -- 1.5338 1.0555 1.0664 Frc consts -- 1.8506 1.3548 1.3847 IR Inten -- 8.0941 5.5853 4.4248 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.08 -0.03 -0.04 -0.01 0.01 0.03 0.17 0.05 2 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.02 3 1 0.06 -0.11 0.02 -0.01 0.00 0.04 0.16 -0.11 -0.27 4 1 -0.05 -0.11 0.02 0.00 0.03 -0.02 -0.21 -0.15 -0.16 5 6 0.01 -0.04 0.01 0.00 0.01 0.00 0.01 -0.02 0.01 6 6 0.06 -0.02 0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.03 7 1 0.13 0.15 0.04 0.01 0.01 0.00 0.05 0.28 0.04 8 1 -0.29 0.01 0.17 0.05 0.00 0.00 0.10 0.00 0.31 9 6 -0.13 0.04 -0.07 0.02 -0.01 0.00 0.01 -0.02 0.01 10 1 0.51 -0.07 0.23 -0.05 0.01 -0.03 -0.01 -0.01 0.01 11 6 0.10 -0.06 0.05 0.01 -0.01 -0.06 -0.04 -0.01 -0.02 12 1 -0.28 0.11 -0.32 -0.42 -0.08 -0.10 0.25 0.22 -0.21 13 1 -0.28 0.25 0.00 0.45 0.09 0.21 0.10 0.35 0.19 14 1 -0.08 0.27 0.02 -0.27 0.17 0.64 0.09 -0.29 0.15 15 6 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 -0.02 -0.01 16 1 0.04 -0.02 -0.06 0.04 -0.10 0.01 -0.14 0.19 0.09 17 1 -0.03 0.00 -0.05 0.11 0.01 0.02 -0.09 -0.03 -0.13 18 1 -0.05 -0.05 -0.04 -0.03 0.03 -0.05 0.13 0.11 0.10 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.16 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 40 41 42 A A A Frequencies -- 1489.3235 1492.2435 1493.5379 Red. masses -- 1.0765 1.0689 1.0542 Frc consts -- 1.4069 1.4024 1.3855 IR Inten -- 0.5397 0.4742 0.8280 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 0.12 -0.04 -0.34 -0.09 0.04 0.27 -0.20 -0.11 2 6 -0.03 0.01 0.02 0.02 0.00 -0.01 -0.02 0.00 -0.02 3 1 0.08 0.06 -0.37 -0.05 -0.07 0.31 -0.16 0.20 0.12 4 1 -0.06 -0.23 0.11 0.02 0.19 -0.12 0.27 0.02 0.36 5 6 -0.01 -0.02 0.02 0.00 -0.02 -0.01 -0.01 0.01 -0.02 6 6 0.03 0.03 0.03 0.03 0.02 0.03 0.02 0.01 0.02 7 1 -0.01 -0.37 -0.07 -0.04 -0.28 -0.04 -0.06 -0.16 -0.02 8 1 -0.20 0.01 -0.34 -0.14 0.01 -0.28 -0.05 0.00 -0.17 9 6 -0.02 0.01 -0.01 -0.03 0.00 -0.01 -0.02 -0.01 0.00 10 1 0.03 0.00 0.01 0.08 -0.03 0.04 0.06 -0.03 0.03 11 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.01 -0.01 12 1 -0.11 -0.08 0.06 0.14 0.12 -0.10 0.22 0.21 -0.20 13 1 0.07 -0.10 -0.02 0.01 0.18 0.08 0.08 0.34 0.18 14 1 -0.05 0.07 0.06 0.07 -0.16 0.04 0.09 -0.27 0.14 15 6 0.01 -0.02 -0.02 -0.03 -0.02 0.01 0.02 0.02 0.00 16 1 -0.20 0.28 0.14 -0.11 0.00 0.21 0.08 -0.02 -0.13 17 1 -0.16 -0.04 -0.16 0.31 -0.02 -0.24 -0.17 0.01 0.14 18 1 0.19 0.13 0.15 0.17 0.41 0.00 -0.11 -0.24 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.03 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1505.8545 1521.3412 2991.9721 Red. masses -- 1.0586 1.0614 1.0438 Frc consts -- 1.4143 1.4474 5.5055 IR Inten -- 9.8737 5.2029 29.4545 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.26 -0.07 0.39 -0.12 -0.11 0.00 0.00 0.00 2 6 0.00 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.00 0.00 3 1 -0.15 0.07 0.34 -0.08 0.18 -0.10 0.00 0.00 0.00 4 1 0.22 0.16 0.19 0.17 -0.13 0.33 0.00 0.00 0.00 5 6 0.01 -0.02 -0.03 -0.04 -0.01 -0.01 0.00 0.00 0.00 6 6 -0.02 -0.01 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 7 1 0.02 0.22 0.05 0.00 0.22 0.05 0.00 0.01 -0.02 8 1 0.06 0.00 0.23 0.05 0.00 0.22 0.00 -0.02 0.00 9 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.00 -0.01 0.00 11 6 0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 12 1 -0.10 -0.08 0.06 0.00 -0.01 0.02 -0.19 0.64 0.47 13 1 0.03 -0.11 -0.03 -0.05 -0.03 -0.03 0.20 0.16 -0.43 14 1 -0.05 0.08 0.02 0.00 0.03 -0.06 -0.23 -0.14 -0.06 15 6 0.02 -0.03 0.00 -0.03 -0.01 0.02 0.00 0.00 0.00 16 1 -0.25 0.44 0.08 0.02 -0.21 0.17 0.00 0.00 0.00 17 1 -0.34 -0.07 -0.21 0.47 0.01 -0.17 0.00 0.00 0.00 18 1 0.21 0.07 0.22 0.04 0.39 -0.15 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.03 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3030.3120 3032.7130 3051.8517 Red. masses -- 1.0916 1.0653 1.0358 Frc consts -- 5.9060 5.7729 5.6838 IR Inten -- 32.8374 11.0528 16.4017 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.03 -0.03 0.16 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.13 -0.06 -0.04 4 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.13 -0.06 -0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 -0.02 -0.02 -0.01 -0.06 0.00 0.00 0.00 7 1 0.06 -0.07 0.24 0.20 -0.23 0.81 -0.01 0.01 -0.04 8 1 0.01 0.12 -0.01 0.02 0.40 -0.04 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.03 -0.01 -0.08 -0.01 0.00 0.02 0.00 0.00 0.00 12 1 -0.11 0.42 0.28 0.03 -0.11 -0.07 0.00 0.00 0.00 13 1 -0.31 -0.30 0.67 0.10 0.09 -0.21 -0.01 -0.01 0.01 14 1 0.09 0.04 0.00 -0.04 -0.02 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 16 1 0.00 0.00 0.00 0.03 0.01 0.01 0.42 0.21 0.16 17 1 0.00 0.00 0.00 0.00 -0.04 0.00 0.04 -0.50 0.05 18 1 -0.01 0.00 0.00 -0.04 0.02 0.02 -0.49 0.22 0.34 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 -- 3058.4202 3098.6507 3122.5511 Red. masses -- 1.0353 1.0983 1.0949 Frc consts -- 5.7056 6.2135 6.2902 IR Inten -- 14.4054 10.0436 24.4702 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.12 0.55 0.00 0.00 0.02 0.00 0.00 0.01 2 6 -0.01 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.43 -0.22 -0.14 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.43 -0.20 -0.33 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.08 0.04 0.00 0.00 0.00 7 1 0.01 -0.01 0.05 -0.10 0.10 -0.38 0.00 0.00 0.00 8 1 0.00 0.02 0.00 0.05 0.90 -0.06 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.01 0.00 -0.02 -0.07 0.02 -0.04 -0.12 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.05 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.12 0.09 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 0.07 -0.19 14 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.80 0.45 0.21 15 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 -0.12 -0.06 -0.04 -0.01 -0.01 0.00 0.04 0.02 0.02 17 1 -0.01 0.15 -0.02 0.00 -0.03 0.00 0.00 -0.03 0.00 18 1 0.14 -0.06 -0.10 0.01 0.00 -0.01 0.05 -0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 -- 3128.3838 3136.2041 3137.2895 Red. masses -- 1.1019 1.1029 1.1020 Frc consts -- 6.3539 6.3913 6.3908 IR Inten -- 13.4962 25.1717 13.0598 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 -0.06 0.13 -0.15 0.62 -0.02 0.03 -0.14 2 6 -0.02 0.00 0.01 0.04 -0.01 -0.08 0.01 0.00 0.01 3 1 0.10 0.05 0.04 -0.07 -0.04 -0.04 -0.13 -0.07 -0.04 4 1 0.13 -0.06 -0.10 -0.55 0.26 0.40 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 8 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 0.04 0.02 0.01 0.01 0.00 0.00 0.00 0.00 15 6 0.08 -0.03 -0.01 0.01 -0.01 0.00 -0.03 -0.08 -0.01 16 1 -0.44 -0.24 -0.19 -0.04 -0.02 -0.02 0.54 0.26 0.21 17 1 -0.01 0.38 -0.05 -0.01 0.13 -0.02 -0.07 0.73 -0.08 18 1 -0.54 0.24 0.39 -0.11 0.05 0.08 -0.08 0.02 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 -- 3143.3799 3191.3794 3835.9584 Red. masses -- 1.1018 1.0887 1.0685 Frc consts -- 6.4143 6.5332 9.2632 IR Inten -- 18.2107 21.0026 34.7239 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.10 0.42 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.08 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.69 0.36 0.23 0.03 0.02 0.01 0.00 0.00 0.00 4 1 0.20 -0.10 -0.17 0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.01 0.07 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 -0.08 0.02 0.00 0.00 0.00 10 1 -0.01 -0.03 0.01 0.29 0.90 -0.27 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 14 1 -0.02 -0.01 0.00 0.10 0.05 0.03 0.00 0.00 0.00 15 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.17 0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.10 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.05 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.05 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.62 -0.10 0.78 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 117.09155 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 628.817091363.864101541.93370 X 0.99954 -0.02954 -0.00676 Y 0.02921 0.99857 -0.04471 Z 0.00807 0.04449 0.99898 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13774 0.06351 0.05617 Rotational constants (GHZ): 2.87006 1.32326 1.17044 Zero-point vibrational energy 478603.5 (Joules/Mol) 114.38899 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.70 97.53 124.20 206.30 311.22 (Kelvin) 316.53 369.45 393.54 411.71 484.79 509.78 536.26 556.29 674.98 704.92 830.60 1084.59 1267.70 1271.95 1342.73 1363.44 1402.08 1429.85 1453.92 1469.04 1563.22 1664.54 1705.89 1747.72 1816.00 1897.07 1906.95 2006.65 2011.57 2022.15 2043.05 2058.94 2123.65 2135.90 2142.80 2147.00 2148.87 2166.59 2188.87 4304.78 4359.94 4363.39 4390.93 4400.38 4458.26 4492.65 4501.04 4512.29 4513.85 4522.62 4591.68 5519.08 Zero-point correction= 0.182290 (Hartree/Particle) Thermal correction to Energy= 0.193267 Thermal correction to Enthalpy= 0.194211 Thermal correction to Gibbs Free Energy= 0.145674 Sum of electronic and zero-point Energies= -386.613154 Sum of electronic and thermal Energies= -386.602178 Sum of electronic and thermal Enthalpies= -386.601234 Sum of electronic and thermal Free Energies= -386.649771 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.277 39.051 102.155 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.671 Vibrational 119.499 33.089 31.918 Vibration 1 0.596 1.974 4.518 Vibration 2 0.598 1.970 4.217 Vibration 3 0.601 1.959 3.742 Vibration 4 0.616 1.910 2.758 Vibration 5 0.645 1.816 1.990 Vibration 6 0.647 1.811 1.959 Vibration 7 0.666 1.751 1.684 Vibration 8 0.676 1.722 1.574 Vibration 9 0.684 1.699 1.497 Vibration 10 0.718 1.602 1.227 Vibration 11 0.730 1.566 1.147 Vibration 12 0.744 1.528 1.069 Vibration 13 0.755 1.499 1.013 Vibration 14 0.826 1.319 0.740 Vibration 15 0.846 1.272 0.684 Vibration 16 0.934 1.080 0.490 Q Log10(Q) Ln(Q) Total Bot 0.987962D-67 -67.005260 -154.285312 Total V=0 0.695588D+17 16.842352 38.780949 Vib (Bot) 0.240957D-80 -80.618060 -185.629944 Vib (Bot) 1 0.355032D+01 0.550268 1.267039 Vib (Bot) 2 0.304348D+01 0.483371 1.113003 Vib (Bot) 3 0.238335D+01 0.377188 0.868507 Vib (Bot) 4 0.141680D+01 0.151309 0.348403 Vib (Bot) 5 0.915847D+00 -0.038177 -0.087906 Vib (Bot) 6 0.899106D+00 -0.046189 -0.106355 Vib (Bot) 7 0.757596D+00 -0.120563 -0.277606 Vib (Bot) 8 0.705288D+00 -0.151633 -0.349149 Vib (Bot) 9 0.669681D+00 -0.174132 -0.400954 Vib (Bot) 10 0.552139D+00 -0.257952 -0.593956 Vib (Bot) 11 0.519258D+00 -0.284617 -0.655355 Vib (Bot) 12 0.487551D+00 -0.311980 -0.718360 Vib (Bot) 13 0.465450D+00 -0.332127 -0.764750 Vib (Bot) 14 0.359805D+00 -0.443933 -1.022193 Vib (Bot) 15 0.338432D+00 -0.470528 -1.083432 Vib (Bot) 16 0.264671D+00 -0.577293 -1.329267 Vib (V=0) 0.169649D+04 3.229552 7.436317 Vib (V=0) 1 0.408536D+01 0.611230 1.407409 Vib (V=0) 2 0.358428D+01 0.554402 1.276558 Vib (V=0) 3 0.293523D+01 0.467642 1.076786 Vib (V=0) 4 0.200244D+01 0.301560 0.694367 Vib (V=0) 5 0.154344D+01 0.188491 0.434016 Vib (V=0) 6 0.152878D+01 0.184345 0.424471 Vib (V=0) 7 0.140772D+01 0.148516 0.341970 Vib (V=0) 8 0.136454D+01 0.134987 0.310818 Vib (V=0) 9 0.133575D+01 0.125724 0.289490 Vib (V=0) 10 0.124489D+01 0.095130 0.219045 Vib (V=0) 11 0.122085D+01 0.086663 0.199549 Vib (V=0) 12 0.119836D+01 0.078587 0.180954 Vib (V=0) 13 0.118311D+01 0.073026 0.168149 Vib (V=0) 14 0.111600D+01 0.047665 0.109754 Vib (V=0) 15 0.110377D+01 0.042878 0.098730 Vib (V=0) 16 0.106573D+01 0.027647 0.063660 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.411649D+06 5.614527 12.927926 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000886 -0.000001244 0.000001197 2 6 -0.000003987 -0.000000497 0.000001665 3 1 -0.000002010 -0.000001917 -0.000000182 4 1 0.000000270 0.000000107 0.000000347 5 6 0.000001520 -0.000001596 0.000001612 6 6 0.000002765 0.000003833 -0.000001942 7 1 -0.000000080 0.000000231 0.000000214 8 1 0.000000567 0.000001259 -0.000000784 9 6 -0.000005186 -0.000006315 0.000001199 10 1 0.000001503 -0.000000709 -0.000000538 11 6 0.000000668 0.000000830 -0.000000112 12 1 0.000000450 0.000002352 -0.000000817 13 1 0.000002072 0.000001338 -0.000001899 14 1 0.000000129 0.000001403 -0.000001516 15 6 -0.000000321 -0.000000963 -0.000001111 16 1 -0.000000804 0.000000054 -0.000000406 17 1 0.000001049 0.000001036 0.000000178 18 1 0.000001023 -0.000000752 0.000000780 19 8 0.000000015 -0.000000322 0.000000414 20 8 -0.000000635 0.000002718 0.000003460 21 1 0.000001877 -0.000000847 -0.000001759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006315 RMS 0.000001757 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007136 RMS 0.000001447 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 --- 0.00018 0.00148 0.00235 0.00330 0.00405 Eigenvalues --- 0.00547 0.00826 0.01486 0.04059 0.04179 Eigenvalues --- 0.04430 0.04500 0.04574 0.04615 0.04697 Eigenvalues --- 0.05565 0.05729 0.06613 0.07016 0.07787 Eigenvalues --- 0.10762 0.11575 0.11972 0.12118 0.12496 Eigenvalues --- 0.13117 0.13435 0.13555 0.13970 0.14287 Eigenvalues --- 0.14861 0.17677 0.18085 0.18290 0.18911 Eigenvalues --- 0.20212 0.25227 0.26920 0.28848 0.30895 Eigenvalues --- 0.31231 0.31999 0.32408 0.33077 0.33893 Eigenvalues --- 0.33945 0.34069 0.34223 0.34365 0.34423 Eigenvalues --- 0.34634 0.34770 0.34876 0.35256 0.36069 Eigenvalues --- 0.44734 0.52755 Angle between quadratic step and forces= 80.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012493 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 R2 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R3 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 R4 2.87523 0.00000 0.00000 -0.00001 -0.00001 2.87522 R5 2.92084 0.00000 0.00000 0.00001 0.00001 2.92085 R6 2.87712 0.00000 0.00000 -0.00001 -0.00001 2.87711 R7 2.71732 0.00000 0.00000 -0.00001 -0.00001 2.71731 R8 2.06759 0.00000 0.00000 0.00000 0.00000 2.06759 R9 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R10 2.80954 0.00000 0.00000 -0.00001 -0.00001 2.80953 R11 2.04429 0.00000 0.00000 0.00000 0.00000 2.04429 R12 2.80589 0.00000 0.00000 0.00000 0.00000 2.80589 R13 2.07371 0.00000 0.00000 0.00000 0.00000 2.07371 R14 2.07112 0.00000 0.00000 -0.00001 -0.00001 2.07111 R15 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R16 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R17 2.05846 0.00000 0.00000 0.00000 0.00000 2.05845 R18 2.06117 0.00000 0.00000 0.00000 0.00000 2.06117 R19 2.69242 0.00000 0.00000 -0.00001 -0.00001 2.69241 R20 1.81750 0.00000 0.00000 -0.00001 -0.00001 1.81749 A1 1.89762 0.00000 0.00000 0.00000 0.00000 1.89762 A2 1.89666 0.00000 0.00000 0.00000 0.00000 1.89667 A3 1.92970 0.00000 0.00000 -0.00002 -0.00002 1.92968 A4 1.89490 0.00000 0.00000 0.00000 0.00000 1.89490 A5 1.91467 0.00000 0.00000 -0.00001 -0.00001 1.91466 A6 1.92960 0.00000 0.00000 0.00002 0.00002 1.92962 A7 1.94482 0.00000 0.00000 0.00000 0.00000 1.94482 A8 1.93945 0.00000 0.00000 0.00000 0.00000 1.93945 A9 1.78080 0.00000 0.00000 -0.00001 -0.00001 1.78078 A10 1.95388 0.00000 0.00000 0.00001 0.00001 1.95389 A11 1.90577 0.00000 0.00000 0.00000 0.00000 1.90576 A12 1.93170 0.00000 0.00000 0.00001 0.00001 1.93170 A13 1.85859 0.00000 0.00000 0.00001 0.00001 1.85860 A14 1.87570 0.00000 0.00000 -0.00002 -0.00002 1.87568 A15 2.00213 0.00000 0.00000 0.00002 0.00002 2.00215 A16 1.87088 0.00000 0.00000 0.00000 0.00000 1.87088 A17 1.93197 0.00000 0.00000 -0.00001 -0.00001 1.93197 A18 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A19 2.07682 0.00000 0.00000 -0.00001 -0.00001 2.07681 A20 2.12292 0.00001 0.00000 0.00005 0.00005 2.12297 A21 2.08309 -0.00001 0.00000 -0.00005 -0.00005 2.08304 A22 1.94324 0.00000 0.00000 0.00000 0.00000 1.94324 A23 1.94823 0.00000 0.00000 0.00002 0.00002 1.94824 A24 1.95766 0.00000 0.00000 -0.00002 -0.00002 1.95763 A25 1.84611 0.00000 0.00000 0.00001 0.00001 1.84612 A26 1.87891 0.00000 0.00000 -0.00001 -0.00001 1.87890 A27 1.88452 0.00000 0.00000 0.00001 0.00001 1.88452 A28 1.91888 0.00000 0.00000 -0.00001 -0.00001 1.91887 A29 1.93900 0.00000 0.00000 0.00001 0.00001 1.93901 A30 1.92466 0.00000 0.00000 0.00000 0.00000 1.92466 A31 1.88609 0.00000 0.00000 0.00000 0.00000 1.88609 A32 1.89076 0.00000 0.00000 -0.00001 -0.00001 1.89076 A33 1.90337 0.00000 0.00000 0.00000 0.00000 1.90337 A34 1.92190 0.00000 0.00000 -0.00001 -0.00001 1.92190 A35 1.76914 0.00000 0.00000 0.00000 0.00000 1.76914 D1 0.99692 0.00000 0.00000 0.00014 0.00014 0.99706 D2 -3.09418 0.00000 0.00000 0.00015 0.00015 -3.09402 D3 -1.03477 0.00000 0.00000 0.00015 0.00015 -1.03462 D4 -1.09580 0.00000 0.00000 0.00016 0.00016 -1.09564 D5 1.09629 0.00000 0.00000 0.00017 0.00017 1.09646 D6 -3.12749 0.00000 0.00000 0.00017 0.00017 -3.12732 D7 3.09810 0.00000 0.00000 0.00015 0.00015 3.09825 D8 -0.99299 0.00000 0.00000 0.00016 0.00016 -0.99283 D9 1.06641 0.00000 0.00000 0.00016 0.00016 1.06657 D10 -1.00018 0.00000 0.00000 0.00013 0.00013 -1.00005 D11 -3.00039 0.00000 0.00000 0.00013 0.00013 -3.00026 D12 1.14335 0.00000 0.00000 0.00014 0.00014 1.14349 D13 3.09893 0.00000 0.00000 0.00012 0.00012 3.09906 D14 1.09872 0.00000 0.00000 0.00013 0.00013 1.09885 D15 -1.04072 0.00000 0.00000 0.00013 0.00013 -1.04059 D16 0.95366 0.00000 0.00000 0.00011 0.00011 0.95378 D17 -1.04655 0.00000 0.00000 0.00012 0.00012 -1.04644 D18 3.09719 0.00000 0.00000 0.00012 0.00012 3.09731 D19 -1.05671 0.00000 0.00000 0.00010 0.00010 -1.05661 D20 3.13949 0.00000 0.00000 0.00009 0.00009 3.13959 D21 1.02704 0.00000 0.00000 0.00009 0.00009 1.02712 D22 1.13032 0.00000 0.00000 0.00011 0.00011 1.13043 D23 -0.95666 0.00000 0.00000 0.00010 0.00010 -0.95656 D24 -3.06912 0.00000 0.00000 0.00009 0.00009 -3.06902 D25 -3.02236 0.00000 0.00000 0.00011 0.00011 -3.02225 D26 1.17384 0.00000 0.00000 0.00010 0.00010 1.17395 D27 -0.93861 0.00000 0.00000 0.00010 0.00010 -0.93851 D28 -3.13636 0.00000 0.00000 0.00008 0.00008 -3.13628 D29 1.08702 0.00000 0.00000 0.00009 0.00009 1.08711 D30 -1.07142 0.00000 0.00000 0.00007 0.00007 -1.07135 D31 -1.34214 0.00000 0.00000 -0.00031 -0.00031 -1.34245 D32 1.82857 0.00000 0.00000 -0.00011 -0.00011 1.82847 D33 0.76136 0.00000 0.00000 -0.00029 -0.00029 0.76106 D34 -2.35112 0.00000 0.00000 -0.00009 -0.00009 -2.35121 D35 2.82509 0.00000 0.00000 -0.00030 -0.00030 2.82479 D36 -0.28738 0.00000 0.00000 -0.00009 -0.00009 -0.28748 D37 1.12438 0.00000 0.00000 0.00019 0.00019 1.12457 D38 -0.93438 0.00000 0.00000 0.00016 0.00016 -0.93423 D39 -3.05198 0.00000 0.00000 0.00016 0.00016 -3.05183 D40 -1.98799 0.00000 0.00000 0.00039 0.00039 -1.98760 D41 2.23643 0.00000 0.00000 0.00036 0.00036 2.23679 D42 0.11883 0.00000 0.00000 0.00036 0.00036 0.11919 D43 1.86214 0.00000 0.00000 0.00007 0.00007 1.86222 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000460 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-1.354261D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5215 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5456 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5225 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4379 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0941 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0913 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4867 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0818 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4848 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0974 -DE/DX = 0.0 ! ! R14 R(11,13) 1.096 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0888 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0897 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0893 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0907 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4248 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9618 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7257 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6709 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5635 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5696 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.7025 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5578 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.4298 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.1225 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.0321 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.9489 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.1925 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.6781 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.4893 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.4697 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.7138 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.1935 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.694 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.9437 -DE/DX = 0.0 ! ! A19 A(6,9,10) 118.9929 -DE/DX = 0.0 ! ! A20 A(6,9,11) 121.6342 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.3521 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.3393 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.6252 -DE/DX = 0.0 ! ! A24 A(9,11,14) 112.1654 -DE/DX = 0.0 ! ! A25 A(12,11,13) 105.7742 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.6538 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.9748 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.9439 -DE/DX = 0.0 ! ! A29 A(5,15,17) 111.0963 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.2748 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.065 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.3328 -DE/DX = 0.0 ! ! A33 A(17,15,18) 109.0551 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.1169 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.3642 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 57.1191 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -177.2832 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -59.2881 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.7849 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.8128 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -179.1922 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.5079 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -56.8944 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 61.1007 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -57.3058 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -171.9099 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 65.5092 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 177.5559 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 62.9519 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -59.6291 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 54.641 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -59.9631 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 177.456 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -60.545 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 179.8797 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 58.8449 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 64.7628 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.8125 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.8473 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -173.1683 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 67.2564 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -53.7785 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -179.7002 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 62.2819 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -61.388 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -76.899 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 104.7694 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 43.6224 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -134.7092 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 161.8657 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) -16.4659 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 64.4222 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -53.5363 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -174.8658 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -113.9035 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 128.1379 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 6.8084 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) 106.693 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE356\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\06-Jul-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\M006\\0,2\H,-0.8752048777,2.0811326809,-1.2687489887\C,-0.69889 56221,1.8776194701,-0.2129956404\H,0.2141136614,2.3859745481,0.0933158 718\H,-1.530745329,2.2809163443,0.3636286254\C,-0.5582082708,0.3817122 805,0.026677258\C,0.5775854688,-0.2230447445,-0.8296215601\H,0.3378607 754,0.0085765494,-1.8717281608\H,0.5280313574,-1.3077159309,-0.7206271 756\C,1.9407656687,0.259578843,-0.4843316729\H,2.2482800021,1.24269299 99,-0.8147844201\C,2.8992466567,-0.5877881582,0.2692953033\H,3.1792089 759,-1.4806553796,-0.3039481239\H,2.4625685893,-0.9584452248,1.2037041 378\H,3.815055403,-0.0528168036,0.5153889678\C,-0.3778860587,0.0779035 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REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 5 days 3 hours 38 minutes 54.5 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Jul 6 21:24:32 2018.