Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/10307064/Gau-15984.inp" -scrdir="/scratch/10307064/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 15989. 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-p18-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; ---- M018 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.64261 -1.61952 -1.56028 6 1.68472 -1.5384 -0.46881 1 1.35506 -2.48932 -0.03679 1 2.72492 -1.36587 -0.17356 6 0.78279 -0.39954 0.03231 6 -0.66158 -0.61609 -0.48812 1 -0.93542 -1.66028 -0.27018 1 -0.60591 -0.55211 -1.59163 6 -1.74182 0.28123 0.03222 1 -1.52574 1.3389 0.14477 6 -3.16792 -0.16448 0.00694 1 -3.28219 -1.19088 0.38593 1 -3.58582 -0.16805 -1.018 1 -3.80983 0.49229 0.60593 6 0.85501 -0.27427 1.55597 1 0.44305 -1.17475 2.02618 1 0.27603 0.58195 1.91111 1 1.89612 -0.16256 1.8818 8 1.41166 0.74117 -0.61374 8 0.76182 1.98472 -0.20537 1 1.51208 2.43242 0.22459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 estimate D2E/DX2 ! ! R2 R(2,3) 1.0952 estimate D2E/DX2 ! ! R3 R(2,4) 1.095 estimate D2E/DX2 ! ! R4 R(2,5) 1.5367 estimate D2E/DX2 ! ! R5 R(5,6) 1.5505 estimate D2E/DX2 ! ! R6 R(5,15) 1.5305 estimate D2E/DX2 ! ! R7 R(5,19) 1.454 estimate D2E/DX2 ! ! R8 R(6,7) 1.1013 estimate D2E/DX2 ! ! R9 R(6,8) 1.1068 estimate D2E/DX2 ! ! R10 R(6,9) 1.4976 estimate D2E/DX2 ! ! R11 R(9,10) 1.0854 estimate D2E/DX2 ! ! R12 R(9,11) 1.4943 estimate D2E/DX2 ! ! R13 R(11,12) 1.1001 estimate D2E/DX2 ! ! R14 R(11,13) 1.1069 estimate D2E/DX2 ! ! R15 R(11,14) 1.0964 estimate D2E/DX2 ! ! R16 R(15,16) 1.0962 estimate D2E/DX2 ! ! R17 R(15,17) 1.0929 estimate D2E/DX2 ! ! R18 R(15,18) 1.0966 estimate D2E/DX2 ! ! R19 R(19,20) 1.4613 estimate D2E/DX2 ! ! R20 R(20,21) 0.9738 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4937 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4751 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.9328 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4437 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.7645 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.662 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.4985 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.9527 estimate D2E/DX2 ! ! A9 A(2,5,19) 100.5257 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.9265 estimate D2E/DX2 ! ! A11 A(6,5,19) 111.3056 estimate D2E/DX2 ! ! A12 A(15,5,19) 110.9603 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.3162 estimate D2E/DX2 ! ! A14 A(5,6,8) 106.2449 estimate D2E/DX2 ! ! A15 A(5,6,9) 118.1408 estimate D2E/DX2 ! ! A16 A(7,6,8) 105.3452 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.662 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.3692 estimate D2E/DX2 ! ! A19 A(6,9,10) 118.4438 estimate D2E/DX2 ! ! A20 A(6,9,11) 120.2501 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.8429 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.8137 estimate D2E/DX2 ! ! A23 A(9,11,13) 112.1445 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.7654 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.0683 estimate D2E/DX2 ! ! A26 A(12,11,14) 108.051 estimate D2E/DX2 ! ! A27 A(13,11,14) 106.6637 estimate D2E/DX2 ! ! A28 A(5,15,16) 110.0017 estimate D2E/DX2 ! ! A29 A(5,15,17) 111.2617 estimate D2E/DX2 ! ! A30 A(5,15,18) 110.4224 estimate D2E/DX2 ! ! A31 A(16,15,17) 107.7624 estimate D2E/DX2 ! ! A32 A(16,15,18) 108.2405 estimate D2E/DX2 ! ! A33 A(17,15,18) 109.0625 estimate D2E/DX2 ! ! A34 A(5,19,20) 110.556 estimate D2E/DX2 ! ! A35 A(19,20,21) 99.9049 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 55.4038 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.2793 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -61.8437 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -64.4852 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.8316 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 178.2673 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 175.8588 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.8244 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 58.6113 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 48.9039 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -63.4031 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 172.0562 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -75.2665 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 172.4264 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 47.8857 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 159.1528 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 46.8458 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -77.6949 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -65.0158 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.6433 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 54.3888 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 58.3533 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -60.9876 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.7579 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -175.8801 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 64.7791 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -56.4755 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -176.2662 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 67.8301 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -58.8361 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 41.4646 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -156.5416 estimate D2E/DX2 ! ! D33 D(7,6,9,10) 163.9391 estimate D2E/DX2 ! ! D34 D(7,6,9,11) -34.0671 estimate D2E/DX2 ! ! D35 D(8,6,9,10) -81.0146 estimate D2E/DX2 ! ! D36 D(8,6,9,11) 80.9792 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 46.5434 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -72.4533 estimate D2E/DX2 ! ! D39 D(6,9,11,14) 167.8213 estimate D2E/DX2 ! ! D40 D(10,9,11,12) -151.5338 estimate D2E/DX2 ! ! D41 D(10,9,11,13) 89.4695 estimate D2E/DX2 ! ! D42 D(10,9,11,14) -30.2559 estimate D2E/DX2 ! ! D43 D(5,19,20,21) 118.3046 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 1.642605 -1.619517 -1.560276 2 6 0 1.684715 -1.538400 -0.468805 3 1 0 1.355063 -2.489317 -0.036788 4 1 0 2.724923 -1.365872 -0.173556 5 6 0 0.782794 -0.399543 0.032311 6 6 0 -0.661577 -0.616094 -0.488122 7 1 0 -0.935420 -1.660279 -0.270182 8 1 0 -0.605908 -0.552114 -1.591626 9 6 0 -1.741824 0.281231 0.032222 10 1 0 -1.525738 1.338899 0.144768 11 6 0 -3.167918 -0.164483 0.006938 12 1 0 -3.282186 -1.190876 0.385926 13 1 0 -3.585822 -0.168052 -1.017996 14 1 0 -3.809833 0.492293 0.605926 15 6 0 0.855014 -0.274266 1.555966 16 1 0 0.443051 -1.174755 2.026176 17 1 0 0.276025 0.581949 1.911113 18 1 0 1.896123 -0.162564 1.881804 19 8 0 1.411656 0.741165 -0.613744 20 8 0 0.761820 1.984724 -0.205373 21 1 0 1.512083 2.432419 0.224588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095291 0.000000 3 H 1.777709 1.095241 0.000000 4 H 1.777285 1.094975 1.776894 0.000000 5 C 2.182646 1.536741 2.167815 2.178999 0.000000 6 C 2.732330 2.521132 2.789176 3.482743 1.550468 7 H 2.883092 2.630478 2.447057 3.673435 2.152491 8 H 2.489205 2.735039 3.164757 3.710466 2.142182 9 C 4.195623 3.911937 4.155888 4.765199 2.614794 10 H 4.658089 4.354576 4.794498 5.048290 2.892084 11 C 5.264448 5.065770 5.085678 6.016767 3.957780 12 H 5.312721 5.051875 4.834120 6.035644 4.156358 13 H 5.453189 5.473392 5.546475 6.478685 4.499060 14 H 6.235483 5.955570 5.998269 6.838377 4.713452 15 C 3.484389 2.527081 2.773692 2.771175 1.530501 16 H 3.807805 2.810498 2.610682 3.175262 2.166074 17 H 4.331805 3.484867 3.793589 3.759914 2.179458 18 H 3.746318 2.731846 3.063906 2.521778 2.171701 19 O 2.553836 2.300432 3.282087 2.521516 1.453984 20 O 3.949949 3.651511 4.516348 3.883462 2.396177 21 H 4.429555 4.034600 4.931172 4.007058 2.930673 6 7 8 9 10 6 C 0.000000 7 H 1.101277 0.000000 8 H 1.106758 1.755797 0.000000 9 C 1.497626 2.123958 2.149803 0.000000 10 H 2.229198 3.084757 2.727101 1.085367 0.000000 11 C 2.594375 2.701527 3.044595 1.494337 2.230675 12 H 2.821688 2.481557 3.388391 2.159843 3.089179 13 H 3.005448 3.132187 3.058830 2.169134 2.804794 14 H 3.512404 3.696401 4.023078 2.156466 2.479213 15 C 2.568110 2.908866 3.481211 3.061689 3.203398 16 H 2.802499 2.721980 3.817917 3.296881 3.705979 17 H 2.840904 3.354584 3.785906 2.773514 2.634255 18 H 3.516258 3.858993 4.298444 4.105188 4.120779 19 O 2.481175 3.375461 2.588318 3.251653 3.092072 20 O 2.978298 4.021302 3.198113 3.037527 2.402626 21 H 3.811323 4.794293 4.085579 3.905448 3.229631 11 12 13 14 15 11 C 0.000000 12 H 1.100078 0.000000 13 H 1.106863 1.763338 0.000000 14 H 1.096447 1.777602 1.767303 0.000000 15 C 4.312253 4.396088 5.133964 4.821928 0.000000 16 H 4.258764 4.070389 5.149005 4.783637 1.096217 17 H 4.005470 4.257930 4.904696 4.290197 1.092914 18 H 5.399966 5.487254 6.201660 5.883420 1.096611 19 O 4.709346 5.173420 5.095575 5.367819 2.459389 20 O 4.484084 5.175718 4.919023 4.877045 2.866014 21 H 5.356648 6.011598 5.856202 5.677350 3.087143 16 17 18 19 20 16 H 0.000000 17 H 1.768374 0.000000 18 H 1.776736 1.783221 0.000000 19 O 3.402664 2.773069 2.697998 0.000000 20 O 3.881202 2.585205 3.202155 1.461333 0.000000 21 H 4.171361 2.792212 3.102868 1.890298 0.973751 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 1.642605 -1.619517 -1.560276 2 6 0 1.684715 -1.538400 -0.468805 3 1 0 1.355063 -2.489317 -0.036788 4 1 0 2.724923 -1.365872 -0.173556 5 6 0 0.782794 -0.399543 0.032311 6 6 0 -0.661577 -0.616094 -0.488122 7 1 0 -0.935420 -1.660279 -0.270182 8 1 0 -0.605908 -0.552114 -1.591626 9 6 0 -1.741824 0.281231 0.032222 10 1 0 -1.525738 1.338899 0.144768 11 6 0 -3.167918 -0.164483 0.006938 12 1 0 -3.282186 -1.190876 0.385926 13 1 0 -3.585822 -0.168052 -1.017996 14 1 0 -3.809833 0.492293 0.605926 15 6 0 0.855014 -0.274266 1.555966 16 1 0 0.443051 -1.174755 2.026176 17 1 0 0.276025 0.581949 1.911113 18 1 0 1.896123 -0.162564 1.881804 19 8 0 1.411656 0.741165 -0.613744 20 8 0 0.761820 1.984724 -0.205373 21 1 0 1.512083 2.432419 0.224588 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6200267 1.3552109 1.1294826 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 408.6584072403 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 = 408.6456440998 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.86D-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) = -386.790635568 A.U. after 15 cycles NFock= 15 Conv=0.21D-08 -V/T= 2.0068 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30623 -19.30557 -10.35341 -10.28567 -10.28524 Alpha occ. eigenvalues -- -10.28118 -10.27685 -10.27611 -1.21093 -1.01756 Alpha occ. eigenvalues -- -0.89742 -0.85621 -0.79196 -0.78489 -0.67860 Alpha occ. eigenvalues -- -0.64927 -0.60825 -0.56862 -0.54863 -0.53121 Alpha occ. eigenvalues -- -0.51994 -0.49801 -0.48924 -0.47426 -0.47295 Alpha occ. eigenvalues -- -0.46102 -0.45070 -0.44092 -0.43024 -0.41053 Alpha occ. eigenvalues -- -0.38243 -0.34764 -0.26207 Alpha virt. eigenvalues -- 0.02947 0.03394 0.03501 0.04107 0.05120 Alpha virt. eigenvalues -- 0.05284 0.05645 0.06006 0.06419 0.07377 Alpha virt. eigenvalues -- 0.07672 0.08144 0.08333 0.09194 0.10667 Alpha virt. eigenvalues -- 0.11062 0.11540 0.12131 0.12312 0.12703 Alpha virt. eigenvalues -- 0.13069 0.13249 0.13769 0.13876 0.14515 Alpha virt. eigenvalues -- 0.14807 0.15480 0.16086 0.16204 0.16712 Alpha virt. eigenvalues -- 0.17303 0.17673 0.18185 0.18763 0.19348 Alpha virt. eigenvalues -- 0.19641 0.20963 0.21621 0.21833 0.22020 Alpha virt. eigenvalues -- 0.22730 0.23058 0.23348 0.24165 0.24602 Alpha virt. eigenvalues -- 0.25465 0.25606 0.26049 0.27334 0.27568 Alpha virt. eigenvalues -- 0.28078 0.28339 0.29436 0.29841 0.30558 Alpha virt. eigenvalues -- 0.30766 0.31070 0.31925 0.32260 0.32475 Alpha virt. eigenvalues -- 0.32852 0.33677 0.34101 0.34833 0.35112 Alpha virt. eigenvalues -- 0.35254 0.35901 0.36273 0.36646 0.36781 Alpha virt. eigenvalues -- 0.37246 0.37911 0.38192 0.38721 0.38866 Alpha virt. eigenvalues -- 0.39096 0.39557 0.39907 0.40437 0.41029 Alpha virt. eigenvalues -- 0.41432 0.41981 0.42682 0.43072 0.43389 Alpha virt. eigenvalues -- 0.43551 0.43914 0.44418 0.45026 0.45714 Alpha virt. eigenvalues -- 0.46088 0.46769 0.47357 0.47709 0.47835 Alpha virt. eigenvalues -- 0.48056 0.48468 0.49040 0.49629 0.49743 Alpha virt. eigenvalues -- 0.50421 0.50498 0.51166 0.51618 0.52120 Alpha virt. eigenvalues -- 0.52919 0.53096 0.53964 0.54387 0.54547 Alpha virt. eigenvalues -- 0.55601 0.56602 0.56987 0.57142 0.57898 Alpha virt. eigenvalues -- 0.58419 0.59063 0.59234 0.59618 0.60998 Alpha virt. eigenvalues -- 0.61756 0.62538 0.62650 0.63297 0.63606 Alpha virt. eigenvalues -- 0.64209 0.65089 0.67095 0.67776 0.68204 Alpha virt. eigenvalues -- 0.69191 0.69488 0.70476 0.71167 0.72071 Alpha virt. eigenvalues -- 0.72257 0.73646 0.73870 0.74829 0.75674 Alpha virt. eigenvalues -- 0.76031 0.76406 0.76954 0.77491 0.78073 Alpha virt. eigenvalues -- 0.79268 0.79447 0.79984 0.81002 0.81704 Alpha virt. eigenvalues -- 0.82291 0.82591 0.83693 0.84548 0.85139 Alpha virt. eigenvalues -- 0.85403 0.85714 0.86367 0.86887 0.87278 Alpha virt. eigenvalues -- 0.87901 0.88371 0.89444 0.89671 0.90257 Alpha virt. eigenvalues -- 0.90929 0.91262 0.91843 0.92915 0.93132 Alpha virt. eigenvalues -- 0.93446 0.94086 0.94911 0.95394 0.95963 Alpha virt. eigenvalues -- 0.96394 0.97025 0.97483 0.97767 0.98317 Alpha virt. eigenvalues -- 0.99051 0.99875 1.00700 1.01521 1.02428 Alpha virt. eigenvalues -- 1.02778 1.03086 1.03477 1.04546 1.05432 Alpha virt. eigenvalues -- 1.05888 1.06564 1.06927 1.07806 1.08349 Alpha virt. eigenvalues -- 1.08946 1.09359 1.10491 1.10973 1.11552 Alpha virt. eigenvalues -- 1.12689 1.12801 1.13754 1.14374 1.14759 Alpha virt. eigenvalues -- 1.15108 1.16114 1.16535 1.17462 1.18104 Alpha virt. eigenvalues -- 1.18529 1.19019 1.19812 1.20375 1.21476 Alpha virt. eigenvalues -- 1.21953 1.23174 1.23450 1.24339 1.25372 Alpha virt. eigenvalues -- 1.25876 1.26247 1.26709 1.28017 1.28843 Alpha virt. eigenvalues -- 1.28973 1.30022 1.31100 1.32196 1.32845 Alpha virt. eigenvalues -- 1.33980 1.34580 1.35326 1.36367 1.37031 Alpha virt. eigenvalues -- 1.37836 1.38562 1.39419 1.40149 1.40606 Alpha virt. eigenvalues -- 1.42026 1.42893 1.43637 1.43935 1.45283 Alpha virt. eigenvalues -- 1.45401 1.46629 1.46894 1.47572 1.49216 Alpha virt. eigenvalues -- 1.50062 1.50963 1.51784 1.51989 1.53065 Alpha virt. eigenvalues -- 1.53540 1.54992 1.55771 1.55926 1.56391 Alpha virt. eigenvalues -- 1.57167 1.57574 1.58390 1.58990 1.59439 Alpha virt. eigenvalues -- 1.60273 1.60791 1.61053 1.61637 1.62624 Alpha virt. eigenvalues -- 1.63055 1.63922 1.64410 1.64979 1.65232 Alpha virt. eigenvalues -- 1.66830 1.67195 1.67662 1.68616 1.68960 Alpha virt. eigenvalues -- 1.69492 1.70587 1.70969 1.72770 1.73328 Alpha virt. eigenvalues -- 1.73902 1.74412 1.75053 1.75951 1.76663 Alpha virt. eigenvalues -- 1.77762 1.78976 1.79498 1.80311 1.81083 Alpha virt. eigenvalues -- 1.81127 1.81708 1.83010 1.83357 1.84412 Alpha virt. eigenvalues -- 1.85041 1.85659 1.86408 1.88241 1.89057 Alpha virt. eigenvalues -- 1.89344 1.90415 1.91940 1.91976 1.93865 Alpha virt. eigenvalues -- 1.94672 1.95390 1.96058 1.97667 1.98535 Alpha virt. eigenvalues -- 1.99478 1.99562 2.02254 2.03728 2.04802 Alpha virt. eigenvalues -- 2.04947 2.05447 2.06347 2.07627 2.08606 Alpha virt. eigenvalues -- 2.08793 2.09034 2.11194 2.12485 2.13370 Alpha virt. eigenvalues -- 2.14601 2.15850 2.16900 2.17522 2.18045 Alpha virt. eigenvalues -- 2.20009 2.21009 2.21755 2.22951 2.22994 Alpha virt. eigenvalues -- 2.24468 2.25529 2.26428 2.27032 2.28150 Alpha virt. eigenvalues -- 2.30620 2.30764 2.32114 2.33193 2.34713 Alpha virt. eigenvalues -- 2.36724 2.37639 2.38010 2.39108 2.40278 Alpha virt. eigenvalues -- 2.44939 2.45157 2.45662 2.48019 2.48970 Alpha virt. eigenvalues -- 2.49638 2.51497 2.53154 2.55328 2.57254 Alpha virt. eigenvalues -- 2.58362 2.61197 2.64017 2.64803 2.67702 Alpha virt. eigenvalues -- 2.70072 2.71330 2.76178 2.77964 2.81094 Alpha virt. eigenvalues -- 2.83147 2.86625 2.87551 2.90994 2.91349 Alpha virt. eigenvalues -- 2.95213 2.99490 3.00210 3.01843 3.05866 Alpha virt. eigenvalues -- 3.09178 3.10445 3.11453 3.14099 3.15670 Alpha virt. eigenvalues -- 3.15971 3.18378 3.21828 3.23190 3.24783 Alpha virt. eigenvalues -- 3.27458 3.28558 3.30476 3.32374 3.32722 Alpha virt. eigenvalues -- 3.34262 3.35925 3.37584 3.37813 3.39143 Alpha virt. eigenvalues -- 3.40409 3.42622 3.43584 3.43998 3.44967 Alpha virt. eigenvalues -- 3.46479 3.47073 3.48563 3.49628 3.50625 Alpha virt. eigenvalues -- 3.51964 3.52736 3.53637 3.53860 3.55949 Alpha virt. eigenvalues -- 3.56875 3.57193 3.58126 3.59065 3.59296 Alpha virt. eigenvalues -- 3.61567 3.63212 3.64918 3.65272 3.66178 Alpha virt. eigenvalues -- 3.66779 3.67366 3.68141 3.69623 3.70717 Alpha virt. eigenvalues -- 3.71047 3.71638 3.72674 3.74445 3.75360 Alpha virt. eigenvalues -- 3.76531 3.78365 3.79109 3.79782 3.81130 Alpha virt. eigenvalues -- 3.82844 3.83201 3.84142 3.85212 3.85985 Alpha virt. eigenvalues -- 3.87889 3.89349 3.89796 3.92117 3.93036 Alpha virt. eigenvalues -- 3.93850 3.94697 3.95320 3.96830 3.98058 Alpha virt. eigenvalues -- 3.99138 4.01640 4.02654 4.04270 4.04723 Alpha virt. eigenvalues -- 4.06003 4.06273 4.07316 4.08313 4.10112 Alpha virt. eigenvalues -- 4.11435 4.11772 4.13452 4.14896 4.16646 Alpha virt. eigenvalues -- 4.18823 4.20124 4.20450 4.22461 4.23124 Alpha virt. eigenvalues -- 4.23612 4.24903 4.26682 4.28788 4.29635 Alpha virt. eigenvalues -- 4.30287 4.31425 4.34938 4.36923 4.38154 Alpha virt. eigenvalues -- 4.39230 4.40556 4.41879 4.43957 4.44140 Alpha virt. eigenvalues -- 4.46338 4.47236 4.48017 4.49985 4.50552 Alpha virt. eigenvalues -- 4.52061 4.54265 4.55980 4.56221 4.57251 Alpha virt. eigenvalues -- 4.57919 4.59471 4.61533 4.62245 4.64128 Alpha virt. eigenvalues -- 4.65122 4.66156 4.67841 4.68457 4.69653 Alpha virt. eigenvalues -- 4.70696 4.71980 4.74155 4.76400 4.78693 Alpha virt. eigenvalues -- 4.79460 4.80259 4.82147 4.85034 4.85689 Alpha virt. eigenvalues -- 4.86525 4.88993 4.90109 4.90693 4.93801 Alpha virt. eigenvalues -- 4.96575 4.98203 4.99336 5.01257 5.02381 Alpha virt. eigenvalues -- 5.03299 5.04133 5.06120 5.07248 5.08024 Alpha virt. eigenvalues -- 5.09544 5.11499 5.12285 5.14857 5.16679 Alpha virt. eigenvalues -- 5.17525 5.18799 5.20250 5.20536 5.21238 Alpha virt. eigenvalues -- 5.22181 5.24854 5.25985 5.26884 5.27678 Alpha virt. eigenvalues -- 5.28893 5.30539 5.33630 5.35301 5.37015 Alpha virt. eigenvalues -- 5.39760 5.41486 5.42852 5.44134 5.46564 Alpha virt. eigenvalues -- 5.48748 5.49756 5.51843 5.53223 5.56266 Alpha virt. eigenvalues -- 5.56582 5.59770 5.63073 5.64680 5.66222 Alpha virt. eigenvalues -- 5.74315 5.74634 5.81177 5.82360 5.85190 Alpha virt. eigenvalues -- 5.86629 5.88310 5.90775 5.93670 5.94894 Alpha virt. eigenvalues -- 5.96169 6.00057 6.02308 6.04444 6.05738 Alpha virt. eigenvalues -- 6.07952 6.11314 6.22755 6.31913 6.35378 Alpha virt. eigenvalues -- 6.37337 6.40437 6.47887 6.51305 6.52907 Alpha virt. eigenvalues -- 6.55380 6.57788 6.61553 6.66905 6.67065 Alpha virt. eigenvalues -- 6.68856 6.73517 6.74492 6.77878 6.86001 Alpha virt. eigenvalues -- 6.89955 6.91815 6.98283 7.00523 7.02848 Alpha virt. eigenvalues -- 7.10124 7.14125 7.18021 7.27651 7.38775 Alpha virt. eigenvalues -- 7.51856 7.59834 7.72831 7.86738 8.16734 Alpha virt. eigenvalues -- 8.39756 15.09877 15.56784 16.27917 16.94575 Alpha virt. eigenvalues -- 17.25540 17.89390 18.64172 19.57069 Beta occ. eigenvalues -- -19.30625 -19.30557 -10.35309 -10.28637 -10.28119 Beta occ. eigenvalues -- -10.27762 -10.27603 -10.27409 -1.21091 -1.01740 Beta occ. eigenvalues -- -0.88911 -0.84554 -0.79164 -0.78271 -0.66609 Beta occ. eigenvalues -- -0.63834 -0.60718 -0.56528 -0.54591 -0.52937 Beta occ. eigenvalues -- -0.51094 -0.49126 -0.48297 -0.47386 -0.46946 Beta occ. eigenvalues -- -0.45930 -0.44630 -0.43761 -0.42735 -0.40619 Beta occ. eigenvalues -- -0.38135 -0.34733 Beta virt. eigenvalues -- 0.02697 0.03149 0.03573 0.03760 0.04357 Beta virt. eigenvalues -- 0.05275 0.05578 0.06002 0.06308 0.06557 Beta virt. eigenvalues -- 0.07580 0.07900 0.08409 0.08695 0.09295 Beta virt. eigenvalues -- 0.10851 0.11164 0.11730 0.12220 0.12451 Beta virt. eigenvalues -- 0.12961 0.13169 0.13368 0.13924 0.14056 Beta virt. eigenvalues -- 0.14710 0.14951 0.15630 0.16170 0.16420 Beta virt. eigenvalues -- 0.17018 0.17427 0.17851 0.18644 0.18885 Beta virt. eigenvalues -- 0.19478 0.19774 0.21069 0.21736 0.21989 Beta virt. eigenvalues -- 0.22205 0.22871 0.23297 0.23483 0.24331 Beta virt. eigenvalues -- 0.24757 0.25639 0.25776 0.26319 0.27445 Beta virt. eigenvalues -- 0.27717 0.28255 0.28632 0.29571 0.29956 Beta virt. eigenvalues -- 0.30675 0.30956 0.31269 0.32041 0.32388 Beta virt. eigenvalues -- 0.32704 0.33046 0.33729 0.34409 0.35007 Beta virt. eigenvalues -- 0.35192 0.35445 0.36052 0.36629 0.36797 Beta virt. eigenvalues -- 0.36954 0.37504 0.37961 0.38326 0.38832 Beta virt. eigenvalues -- 0.38973 0.39314 0.39706 0.40072 0.40687 Beta virt. eigenvalues -- 0.41298 0.41588 0.42191 0.42846 0.43200 Beta virt. eigenvalues -- 0.43492 0.43643 0.43983 0.44437 0.45120 Beta virt. eigenvalues -- 0.45862 0.46220 0.46931 0.47483 0.47702 Beta virt. eigenvalues -- 0.48014 0.48204 0.48612 0.49256 0.49718 Beta virt. eigenvalues -- 0.49911 0.50481 0.50577 0.51309 0.51646 Beta virt. eigenvalues -- 0.52200 0.53011 0.53130 0.54017 0.54595 Beta virt. eigenvalues -- 0.54684 0.55594 0.56654 0.57218 0.57298 Beta virt. eigenvalues -- 0.58058 0.58438 0.59199 0.59339 0.59761 Beta virt. eigenvalues -- 0.61141 0.61884 0.62491 0.62662 0.63359 Beta virt. eigenvalues -- 0.63672 0.64246 0.65127 0.67293 0.67807 Beta virt. eigenvalues -- 0.68197 0.69305 0.69606 0.70478 0.71295 Beta virt. eigenvalues -- 0.72096 0.72218 0.73745 0.73945 0.74888 Beta virt. eigenvalues -- 0.75774 0.76058 0.76499 0.77125 0.77704 Beta virt. eigenvalues -- 0.78179 0.79262 0.79521 0.80085 0.81052 Beta virt. eigenvalues -- 0.81761 0.82333 0.82735 0.83690 0.84735 Beta virt. eigenvalues -- 0.85253 0.85395 0.85913 0.86373 0.86887 Beta virt. eigenvalues -- 0.87347 0.87932 0.88359 0.89420 0.89771 Beta virt. eigenvalues -- 0.90391 0.90974 0.91271 0.91980 0.92945 Beta virt. eigenvalues -- 0.93217 0.93544 0.94175 0.94923 0.95455 Beta virt. eigenvalues -- 0.96055 0.96350 0.97106 0.97617 0.97775 Beta virt. eigenvalues -- 0.98428 0.99209 0.99914 1.00792 1.01606 Beta virt. eigenvalues -- 1.02454 1.02884 1.03093 1.03544 1.04669 Beta virt. eigenvalues -- 1.05462 1.05853 1.06598 1.07118 1.07853 Beta virt. eigenvalues -- 1.08380 1.08937 1.09618 1.10408 1.11071 Beta virt. eigenvalues -- 1.11608 1.12719 1.12853 1.13797 1.14471 Beta virt. eigenvalues -- 1.14786 1.15195 1.16120 1.16491 1.17576 Beta virt. eigenvalues -- 1.18019 1.18632 1.19071 1.19867 1.20468 Beta virt. eigenvalues -- 1.21451 1.22040 1.23187 1.23557 1.24450 Beta virt. eigenvalues -- 1.25376 1.25828 1.26224 1.26849 1.28197 Beta virt. eigenvalues -- 1.28878 1.29108 1.30049 1.31095 1.32218 Beta virt. eigenvalues -- 1.32856 1.34040 1.34570 1.35320 1.36477 Beta virt. eigenvalues -- 1.37073 1.37893 1.38693 1.39459 1.40197 Beta virt. eigenvalues -- 1.40686 1.42061 1.42988 1.43705 1.43913 Beta virt. eigenvalues -- 1.45336 1.45564 1.46660 1.47102 1.47658 Beta virt. eigenvalues -- 1.49375 1.50106 1.51039 1.51840 1.52055 Beta virt. eigenvalues -- 1.53275 1.53574 1.55006 1.55797 1.55974 Beta virt. eigenvalues -- 1.56623 1.57268 1.57698 1.58616 1.59195 Beta virt. eigenvalues -- 1.59486 1.60411 1.60922 1.61079 1.61704 Beta virt. eigenvalues -- 1.62719 1.63139 1.63999 1.64453 1.65122 Beta virt. eigenvalues -- 1.65257 1.66972 1.67452 1.67778 1.68740 Beta virt. eigenvalues -- 1.69023 1.69581 1.70754 1.71065 1.72841 Beta virt. eigenvalues -- 1.73536 1.74151 1.74818 1.75208 1.76042 Beta virt. eigenvalues -- 1.76797 1.77812 1.79008 1.79706 1.80427 Beta virt. eigenvalues -- 1.81120 1.81258 1.81839 1.83157 1.83615 Beta virt. eigenvalues -- 1.84709 1.85277 1.85708 1.86649 1.88428 Beta virt. eigenvalues -- 1.89116 1.89467 1.90540 1.92030 1.92121 Beta virt. eigenvalues -- 1.94102 1.94784 1.95436 1.96278 1.97813 Beta virt. eigenvalues -- 1.98635 1.99547 1.99777 2.02421 2.03835 Beta virt. eigenvalues -- 2.04885 2.05058 2.05647 2.06541 2.07697 Beta virt. eigenvalues -- 2.08829 2.09094 2.09213 2.11229 2.12901 Beta virt. eigenvalues -- 2.13447 2.14833 2.15982 2.17066 2.17559 Beta virt. eigenvalues -- 2.18247 2.20064 2.21310 2.21810 2.23019 Beta virt. eigenvalues -- 2.23145 2.24541 2.25707 2.26605 2.27522 Beta virt. eigenvalues -- 2.28308 2.30688 2.30880 2.32181 2.33428 Beta virt. eigenvalues -- 2.34892 2.36847 2.37871 2.38132 2.39607 Beta virt. eigenvalues -- 2.40323 2.44974 2.45256 2.45839 2.48209 Beta virt. eigenvalues -- 2.49026 2.49749 2.51596 2.53280 2.55344 Beta virt. eigenvalues -- 2.57381 2.58639 2.61410 2.64084 2.64891 Beta virt. eigenvalues -- 2.67944 2.70232 2.71590 2.76283 2.78194 Beta virt. eigenvalues -- 2.81123 2.83456 2.86671 2.87711 2.91170 Beta virt. eigenvalues -- 2.91658 2.95489 2.99601 3.00489 3.02990 Beta virt. eigenvalues -- 3.06124 3.10048 3.11520 3.11972 3.14873 Beta virt. eigenvalues -- 3.15972 3.16767 3.18527 3.22140 3.23472 Beta virt. eigenvalues -- 3.25305 3.27755 3.28865 3.31003 3.32750 Beta virt. eigenvalues -- 3.33443 3.34851 3.36031 3.37877 3.38343 Beta virt. eigenvalues -- 3.39663 3.41077 3.43185 3.44063 3.44249 Beta virt. eigenvalues -- 3.45149 3.47038 3.47357 3.49295 3.50147 Beta virt. eigenvalues -- 3.50927 3.52260 3.53249 3.53847 3.54407 Beta virt. eigenvalues -- 3.56241 3.57126 3.57371 3.58529 3.59316 Beta virt. eigenvalues -- 3.59727 3.62081 3.63644 3.65151 3.65560 Beta virt. eigenvalues -- 3.66403 3.67145 3.67832 3.68504 3.70372 Beta virt. eigenvalues -- 3.70983 3.71397 3.71991 3.73230 3.74863 Beta virt. eigenvalues -- 3.75917 3.77029 3.78880 3.79443 3.80066 Beta virt. eigenvalues -- 3.81942 3.83279 3.83584 3.84540 3.85552 Beta virt. eigenvalues -- 3.86355 3.88474 3.89988 3.90279 3.92428 Beta virt. eigenvalues -- 3.93506 3.94126 3.95120 3.95560 3.97654 Beta virt. eigenvalues -- 3.98735 3.99392 4.01931 4.02999 4.04402 Beta virt. eigenvalues -- 4.04900 4.06362 4.06616 4.07736 4.08491 Beta virt. eigenvalues -- 4.10521 4.11694 4.12181 4.14087 4.15265 Beta virt. eigenvalues -- 4.16836 4.19396 4.20665 4.20856 4.22718 Beta virt. eigenvalues -- 4.23377 4.23749 4.25033 4.26908 4.29005 Beta virt. eigenvalues -- 4.29802 4.30687 4.31665 4.35224 4.37206 Beta virt. eigenvalues -- 4.38558 4.39416 4.41108 4.42121 4.44212 Beta virt. eigenvalues -- 4.44444 4.46662 4.47321 4.48417 4.50144 Beta virt. eigenvalues -- 4.50817 4.52359 4.54656 4.56212 4.56494 Beta virt. eigenvalues -- 4.57570 4.58119 4.59839 4.61754 4.62559 Beta virt. eigenvalues -- 4.64323 4.65269 4.66403 4.68031 4.68681 Beta virt. eigenvalues -- 4.69839 4.70884 4.72222 4.74448 4.76659 Beta virt. eigenvalues -- 4.78830 4.79682 4.80554 4.82381 4.85260 Beta virt. eigenvalues -- 4.85904 4.86643 4.89241 4.90417 4.90933 Beta virt. eigenvalues -- 4.94004 4.96819 4.98445 4.99760 5.01524 Beta virt. eigenvalues -- 5.02499 5.03521 5.04281 5.06649 5.07577 Beta virt. eigenvalues -- 5.08600 5.09728 5.11701 5.12567 5.14950 Beta virt. eigenvalues -- 5.16963 5.18006 5.19110 5.20572 5.20777 Beta virt. eigenvalues -- 5.21324 5.22726 5.25257 5.26244 5.27092 Beta virt. eigenvalues -- 5.27807 5.29052 5.30843 5.33801 5.35503 Beta virt. eigenvalues -- 5.37364 5.39906 5.41641 5.42977 5.44266 Beta virt. eigenvalues -- 5.46687 5.48932 5.50091 5.52100 5.53417 Beta virt. eigenvalues -- 5.56342 5.56863 5.60047 5.63329 5.64860 Beta virt. eigenvalues -- 5.66288 5.74676 5.75099 5.81267 5.82409 Beta virt. eigenvalues -- 5.85494 5.86735 5.88604 5.90915 5.93738 Beta virt. eigenvalues -- 5.95070 5.96274 6.00422 6.02448 6.04593 Beta virt. eigenvalues -- 6.06056 6.08192 6.11375 6.22804 6.32393 Beta virt. eigenvalues -- 6.35447 6.37667 6.40510 6.47902 6.51532 Beta virt. eigenvalues -- 6.52957 6.55448 6.57799 6.61628 6.66965 Beta virt. eigenvalues -- 6.67066 6.68878 6.73550 6.74495 6.77883 Beta virt. eigenvalues -- 6.86004 6.89955 6.91820 6.98288 7.00526 Beta virt. eigenvalues -- 7.02849 7.10127 7.14124 7.18023 7.27651 Beta virt. eigenvalues -- 7.38776 7.51855 7.59831 7.72830 7.86737 Beta virt. eigenvalues -- 8.16734 8.39755 15.09915 15.56790 16.29438 Beta virt. eigenvalues -- 16.94587 17.25593 17.89393 18.64457 19.57321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.451014 0.498683 -0.002038 -0.018673 -0.124077 -0.046574 2 C 0.498683 7.177596 0.438851 0.428751 -0.824459 -0.045804 3 H -0.002038 0.438851 0.345694 0.010700 -0.045787 0.005660 4 H -0.018673 0.428751 0.010700 0.387507 -0.058718 0.011305 5 C -0.124077 -0.824459 -0.045787 -0.058718 6.370493 -0.157052 6 C -0.046574 -0.045804 0.005660 0.011305 -0.157052 6.115914 7 H -0.009255 0.006608 0.003521 0.001155 -0.017537 0.419405 8 H -0.040402 -0.145420 -0.007856 -0.002292 -0.073309 0.475399 9 C 0.014340 -0.009313 -0.000955 -0.005066 0.112815 -0.247570 10 H -0.000979 -0.005190 0.001456 -0.000911 0.019252 -0.032831 11 C 0.001162 -0.001892 0.000213 0.000919 -0.020304 -0.019847 12 H 0.000055 -0.000414 0.000034 0.000026 0.002863 -0.019110 13 H 0.000048 0.000851 0.000109 0.000077 -0.001433 -0.001492 14 H 0.000132 0.000265 -0.000090 0.000050 -0.002978 0.004957 15 C 0.015782 -0.114120 -0.024620 -0.038757 -0.515438 -0.081847 16 H -0.004908 -0.026217 -0.000711 0.000439 0.069925 -0.005171 17 H 0.002427 0.046689 0.001797 -0.001071 -0.105359 -0.049844 18 H 0.001133 -0.060020 -0.007705 -0.013788 -0.119098 0.001203 19 O 0.041449 0.067811 -0.004691 0.006767 -0.645535 0.210978 20 O -0.005391 0.009792 0.002042 0.001697 -0.076989 0.054722 21 H -0.000962 -0.006248 0.000035 -0.000334 0.010565 -0.019969 7 8 9 10 11 12 1 H -0.009255 -0.040402 0.014340 -0.000979 0.001162 0.000055 2 C 0.006608 -0.145420 -0.009313 -0.005190 -0.001892 -0.000414 3 H 0.003521 -0.007856 -0.000955 0.001456 0.000213 0.000034 4 H 0.001155 -0.002292 -0.005066 -0.000911 0.000919 0.000026 5 C -0.017537 -0.073309 0.112815 0.019252 -0.020304 0.002863 6 C 0.419405 0.475399 -0.247570 -0.032831 -0.019847 -0.019110 7 H 0.444965 -0.011919 -0.098908 0.008768 -0.006868 -0.003760 8 H -0.011919 0.540378 -0.130285 -0.008998 -0.024825 -0.003178 9 C -0.098908 -0.130285 6.998397 0.224749 -0.183716 -0.007721 10 H 0.008768 -0.008998 0.224749 0.551054 -0.105591 0.003880 11 C -0.006868 -0.024825 -0.183716 -0.105591 6.199166 0.406575 12 H -0.003760 -0.003178 -0.007721 0.003880 0.406575 0.363590 13 H -0.000104 0.000263 -0.041314 -0.006526 0.403829 0.011213 14 H -0.001910 0.000539 -0.047721 -0.024092 0.436232 -0.009556 15 C -0.001263 0.028116 -0.016356 -0.017745 -0.009839 0.002938 16 H -0.000430 0.005989 -0.015823 0.001973 0.000815 0.000531 17 H 0.006883 -0.005585 -0.038730 -0.001342 -0.003185 -0.000662 18 H -0.002960 0.005995 0.027258 -0.001634 -0.003044 0.000008 19 O 0.001216 0.003057 -0.017885 0.021144 -0.000903 -0.000270 20 O -0.000712 0.009529 0.004239 -0.109194 0.007904 -0.000266 21 H -0.000227 -0.001484 0.014960 0.008024 0.000182 0.000123 13 14 15 16 17 18 1 H 0.000048 0.000132 0.015782 -0.004908 0.002427 0.001133 2 C 0.000851 0.000265 -0.114120 -0.026217 0.046689 -0.060020 3 H 0.000109 -0.000090 -0.024620 -0.000711 0.001797 -0.007705 4 H 0.000077 0.000050 -0.038757 0.000439 -0.001071 -0.013788 5 C -0.001433 -0.002978 -0.515438 0.069925 -0.105359 -0.119098 6 C -0.001492 0.004957 -0.081847 -0.005171 -0.049844 0.001203 7 H -0.000104 -0.001910 -0.001263 -0.000430 0.006883 -0.002960 8 H 0.000263 0.000539 0.028116 0.005989 -0.005585 0.005995 9 C -0.041314 -0.047721 -0.016356 -0.015823 -0.038730 0.027258 10 H -0.006526 -0.024092 -0.017745 0.001973 -0.001342 -0.001634 11 C 0.403829 0.436232 -0.009839 0.000815 -0.003185 -0.003044 12 H 0.011213 -0.009556 0.002938 0.000531 -0.000662 0.000008 13 H 0.343291 0.000471 0.000266 0.000035 -0.000201 0.000039 14 H 0.000471 0.362617 -0.000720 -0.000165 0.000588 -0.000330 15 C 0.000266 -0.000720 6.745900 0.366596 0.419292 0.508972 16 H 0.000035 -0.000165 0.366596 0.373232 -0.000554 -0.016872 17 H -0.000201 0.000588 0.419292 -0.000554 0.417141 -0.035408 18 H 0.000039 -0.000330 0.508972 -0.016872 -0.035408 0.485468 19 O -0.000319 0.000070 0.107734 -0.007731 0.014941 0.020540 20 O 0.000903 0.001349 -0.026883 -0.004737 -0.002101 0.001288 21 H -0.000124 -0.000020 0.009748 -0.000300 -0.004128 -0.000021 19 20 21 1 H 0.041449 -0.005391 -0.000962 2 C 0.067811 0.009792 -0.006248 3 H -0.004691 0.002042 0.000035 4 H 0.006767 0.001697 -0.000334 5 C -0.645535 -0.076989 0.010565 6 C 0.210978 0.054722 -0.019969 7 H 0.001216 -0.000712 -0.000227 8 H 0.003057 0.009529 -0.001484 9 C -0.017885 0.004239 0.014960 10 H 0.021144 -0.109194 0.008024 11 C -0.000903 0.007904 0.000182 12 H -0.000270 -0.000266 0.000123 13 H -0.000319 0.000903 -0.000124 14 H 0.000070 0.001349 -0.000020 15 C 0.107734 -0.026883 0.009748 16 H -0.007731 -0.004737 -0.000300 17 H 0.014941 -0.002101 -0.004128 18 H 0.020540 0.001288 -0.000021 19 O 8.952615 -0.148001 0.022473 20 O -0.148001 8.378419 0.181778 21 H 0.022473 0.181778 0.644818 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001470 -0.009040 -0.000906 0.001997 0.010014 -0.001855 2 C -0.009040 0.013593 0.000216 0.009090 -0.012418 0.005477 3 H -0.000906 0.000216 0.000444 0.000807 -0.001138 0.000223 4 H 0.001997 0.009090 0.000807 -0.006028 -0.008244 0.002713 5 C 0.010014 -0.012418 -0.001138 -0.008244 0.039354 0.013843 6 C -0.001855 0.005477 0.000223 0.002713 0.013843 -0.086261 7 H -0.002458 0.000842 0.000099 0.001093 -0.004924 0.009048 8 H 0.004066 0.000353 0.000023 -0.001311 0.005646 0.008170 9 C 0.000029 -0.009896 -0.000345 -0.000707 -0.018804 -0.026606 10 H -0.000027 -0.001204 -0.000004 -0.000038 0.006249 0.007700 11 C 0.000054 0.001155 0.000099 -0.000066 -0.002580 0.033475 12 H -0.000007 -0.000092 -0.000017 -0.000020 0.000055 0.005620 13 H 0.000015 0.000051 0.000038 -0.000017 0.000279 0.001641 14 H 0.000007 0.000097 -0.000010 0.000003 -0.000450 0.001557 15 C -0.001312 0.002532 -0.000057 0.002278 -0.015804 0.009613 16 H -0.000069 0.001588 0.000093 0.000100 -0.002343 0.003474 17 H -0.000497 0.002110 0.000059 0.000290 -0.002079 0.007975 18 H 0.001559 -0.005076 0.000061 -0.002524 0.002399 -0.013085 19 O -0.001091 0.000175 0.000106 0.001012 -0.002544 0.002752 20 O 0.000335 0.000635 0.000097 -0.000349 0.000078 -0.001225 21 H -0.000048 -0.000129 -0.000009 0.000091 0.000209 0.000212 7 8 9 10 11 12 1 H -0.002458 0.004066 0.000029 -0.000027 0.000054 -0.000007 2 C 0.000842 0.000353 -0.009896 -0.001204 0.001155 -0.000092 3 H 0.000099 0.000023 -0.000345 -0.000004 0.000099 -0.000017 4 H 0.001093 -0.001311 -0.000707 -0.000038 -0.000066 -0.000020 5 C -0.004924 0.005646 -0.018804 0.006249 -0.002580 0.000055 6 C 0.009048 0.008170 -0.026606 0.007700 0.033475 0.005620 7 H 0.023635 -0.003020 -0.036951 0.002434 0.006247 0.001643 8 H -0.003020 0.022482 0.037648 0.000743 0.001221 0.001171 9 C -0.036951 0.037648 1.340325 -0.078200 -0.092018 -0.019166 10 H 0.002434 0.000743 -0.078200 -0.066493 0.008570 0.000420 11 C 0.006247 0.001221 -0.092018 0.008570 -0.049351 0.003629 12 H 0.001643 0.001171 -0.019166 0.000420 0.003629 0.006017 13 H -0.000814 -0.000863 -0.007396 0.001801 0.017193 0.000083 14 H 0.000566 -0.000287 -0.003298 -0.002022 0.006057 0.002885 15 C 0.004132 0.001090 -0.012659 -0.004357 -0.000331 -0.000388 16 H 0.000963 -0.000301 -0.005799 -0.000350 0.000142 -0.000108 17 H 0.002520 -0.000382 -0.021491 -0.000852 0.001804 0.000017 18 H -0.002895 0.000611 0.021866 0.000689 -0.001774 0.000024 19 O 0.000667 -0.000215 -0.002379 -0.001176 0.000105 -0.000047 20 O -0.000182 -0.000657 -0.001238 0.003763 -0.000133 0.000101 21 H -0.000006 0.000116 -0.000142 -0.000341 0.000105 0.000005 13 14 15 16 17 18 1 H 0.000015 0.000007 -0.001312 -0.000069 -0.000497 0.001559 2 C 0.000051 0.000097 0.002532 0.001588 0.002110 -0.005076 3 H 0.000038 -0.000010 -0.000057 0.000093 0.000059 0.000061 4 H -0.000017 0.000003 0.002278 0.000100 0.000290 -0.002524 5 C 0.000279 -0.000450 -0.015804 -0.002343 -0.002079 0.002399 6 C 0.001641 0.001557 0.009613 0.003474 0.007975 -0.013085 7 H -0.000814 0.000566 0.004132 0.000963 0.002520 -0.002895 8 H -0.000863 -0.000287 0.001090 -0.000301 -0.000382 0.000611 9 C -0.007396 -0.003298 -0.012659 -0.005799 -0.021491 0.021866 10 H 0.001801 -0.002022 -0.004357 -0.000350 -0.000852 0.000689 11 C 0.017193 0.006057 -0.000331 0.000142 0.001804 -0.001774 12 H 0.000083 0.002885 -0.000388 -0.000108 0.000017 0.000024 13 H 0.038538 -0.004648 -0.000330 0.000046 -0.000416 0.000073 14 H -0.004648 0.007786 0.000621 -0.000027 0.000653 -0.000202 15 C -0.000330 0.000621 0.041890 0.001961 0.005610 -0.018661 16 H 0.000046 -0.000027 0.001961 0.001826 0.002808 -0.008206 17 H -0.000416 0.000653 0.005610 0.002808 0.005626 -0.015260 18 H 0.000073 -0.000202 -0.018661 -0.008206 -0.015260 0.043697 19 O 0.000004 0.000022 0.000566 0.000191 0.000254 -0.000964 20 O -0.000021 -0.000122 -0.000309 -0.000182 -0.001155 0.000531 21 H 0.000003 0.000004 -0.000238 0.000052 0.000483 -0.000363 19 20 21 1 H -0.001091 0.000335 -0.000048 2 C 0.000175 0.000635 -0.000129 3 H 0.000106 0.000097 -0.000009 4 H 0.001012 -0.000349 0.000091 5 C -0.002544 0.000078 0.000209 6 C 0.002752 -0.001225 0.000212 7 H 0.000667 -0.000182 -0.000006 8 H -0.000215 -0.000657 0.000116 9 C -0.002379 -0.001238 -0.000142 10 H -0.001176 0.003763 -0.000341 11 C 0.000105 -0.000133 0.000105 12 H -0.000047 0.000101 0.000005 13 H 0.000004 -0.000021 0.000003 14 H 0.000022 -0.000122 0.000004 15 C 0.000566 -0.000309 -0.000238 16 H 0.000191 -0.000182 0.000052 17 H 0.000254 -0.001155 0.000483 18 H -0.000964 0.000531 -0.000363 19 O -0.000146 0.000834 -0.000654 20 O 0.000834 -0.002055 0.002162 21 H -0.000654 0.002162 -0.001731 Mulliken charges and spin densities: 1 2 1 H 0.227034 -0.000702 2 C -1.436800 0.000059 3 H 0.284341 -0.000122 4 H 0.290217 0.000169 5 C 2.202159 0.006797 6 C -0.572431 -0.015541 7 H 0.263333 0.002639 8 H 0.386288 0.076304 9 C -0.535395 1.062772 10 H 0.474732 -0.122695 11 C -1.076984 -0.066397 12 H 0.253099 0.001827 13 H 0.290117 0.045261 14 H 0.280314 0.009193 15 C -1.357757 0.015846 16 H 0.264085 -0.004144 17 H 0.338412 -0.011923 18 H 0.208974 0.002500 19 O -0.645460 -0.002528 20 O -0.279390 0.000907 21 H 0.141112 -0.000222 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.635208 -0.000596 5 C 2.202159 0.006797 6 C 0.077190 0.063402 9 C -0.060664 0.940077 11 C -0.253454 -0.010117 15 C -0.546285 0.002279 19 O -0.645460 -0.002528 20 O -0.138278 0.000686 Electronic spatial extent (au): = 1198.6636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3416 Y= -0.7448 Z= 1.1918 Tot= 1.4463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4273 YY= -47.9219 ZZ= -52.2949 XY= 1.5877 XZ= 2.4558 YZ= 2.7088 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4541 YY= 1.9595 ZZ= -2.4135 XY= 1.5877 XZ= 2.4558 YZ= 2.7088 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.8825 YYY= 19.9582 ZZZ= -4.9812 XYY= 11.9026 XXY= 9.7779 XXZ= 2.6896 XZZ= 2.9418 YZZ= 2.1184 YYZ= 6.0328 XYZ= 3.5220 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -951.9910 YYYY= -365.2337 ZZZZ= -242.7859 XXXY= 15.0809 XXXZ= 3.0766 YYYX= 40.6452 YYYZ= 7.2212 ZZZX= -1.4327 ZZZY= 0.0753 XXYY= -208.1562 XXZZ= -201.8046 YYZZ= -109.0474 XXYZ= 6.2489 YYXZ= 2.3342 ZZXY= 2.1615 N-N= 4.086456440998D+02 E-N=-1.719813855599D+03 KE= 3.841627280157D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.06907 -0.02465 -0.02304 2 C(13) -0.00150 -1.69031 -0.60314 -0.56383 3 H(1) 0.00015 0.65229 0.23275 0.21758 4 H(1) 0.00005 0.22136 0.07899 0.07384 5 C(13) 0.01396 15.69690 5.60105 5.23592 6 C(13) -0.02664 -29.95093 -10.68724 -9.99056 7 H(1) 0.00562 25.12477 8.96514 8.38072 8 H(1) 0.02587 115.63540 41.26158 38.57182 9 C(13) 0.04943 55.56712 19.82773 18.53520 10 H(1) -0.01243 -55.57105 -19.82913 -18.53651 11 C(13) -0.02668 -29.99844 -10.70419 -10.00640 12 H(1) 0.01005 44.90678 16.02386 14.97929 13 H(1) 0.02863 127.97461 45.66452 42.68773 14 H(1) 0.00422 18.88072 6.73711 6.29793 15 C(13) 0.00112 1.25854 0.44908 0.41980 16 H(1) 0.00000 -0.00577 -0.00206 -0.00192 17 H(1) 0.00051 2.28123 0.81400 0.76094 18 H(1) 0.00011 0.51156 0.18254 0.17064 19 O(17) 0.00074 -0.44879 -0.16014 -0.14970 20 O(17) -0.00048 0.29035 0.10360 0.09685 21 H(1) -0.00001 -0.02861 -0.01021 -0.00954 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002431 -0.001172 -0.001259 2 Atom 0.002568 -0.002125 -0.000443 3 Atom 0.001171 0.000725 -0.001896 4 Atom 0.002236 -0.001123 -0.001113 5 Atom 0.027836 -0.013611 -0.014225 6 Atom 0.003654 -0.006205 0.002551 7 Atom -0.005046 0.012252 -0.007206 8 Atom -0.000263 -0.004418 0.004681 9 Atom -0.523829 -0.468013 0.991843 10 Atom -0.065411 0.066415 -0.001004 11 Atom 0.011204 -0.010922 -0.000282 12 Atom 0.005381 0.003005 -0.008386 13 Atom 0.009568 -0.007950 -0.001618 14 Atom 0.016012 -0.008630 -0.007382 15 Atom 0.007222 -0.004503 -0.002720 16 Atom 0.001685 -0.001054 -0.000631 17 Atom 0.007109 -0.006461 -0.000648 18 Atom 0.003380 -0.002482 -0.000897 19 Atom 0.005601 -0.003495 -0.002106 20 Atom 0.002195 0.000469 -0.002664 21 Atom 0.002090 -0.000037 -0.002054 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002493 -0.001257 0.000823 2 Atom -0.002137 -0.001452 0.000327 3 Atom -0.002911 -0.000013 0.000131 4 Atom -0.001309 -0.000100 0.000169 5 Atom 0.000829 0.003606 0.001584 6 Atom -0.010584 -0.012095 0.004425 7 Atom -0.009991 -0.001278 0.005383 8 Atom -0.007294 -0.008124 0.006547 9 Atom -0.052373 0.226630 -0.361633 10 Atom 0.026567 0.015027 0.004121 11 Atom 0.007397 0.007104 -0.000632 12 Atom 0.012834 -0.002189 -0.000708 13 Atom 0.004840 0.008469 0.002018 14 Atom -0.002664 -0.004923 -0.000603 15 Atom -0.006530 0.001086 0.003122 16 Atom -0.003910 0.004703 -0.003289 17 Atom 0.000847 0.010187 0.002289 18 Atom -0.000471 0.002621 0.000206 19 Atom 0.001981 0.000068 0.000944 20 Atom 0.005017 -0.000510 0.000877 21 Atom 0.003011 0.000145 0.000061 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.321 -0.471 -0.441 0.4071 0.8945 -0.1846 1 H(1) Bbb -0.0016 -0.877 -0.313 -0.293 0.3216 0.0488 0.9456 Bcc 0.0041 2.198 0.784 0.733 0.8549 -0.4444 -0.2678 Baa -0.0030 -0.399 -0.142 -0.133 0.3806 0.9194 0.0997 2 C(13) Bbb -0.0009 -0.124 -0.044 -0.041 0.2627 -0.2108 0.9416 Bcc 0.0039 0.523 0.187 0.174 0.8866 -0.3322 -0.3218 Baa -0.0020 -1.083 -0.386 -0.361 0.5593 0.6174 -0.5532 3 H(1) Bbb -0.0018 -0.982 -0.350 -0.327 0.3866 0.3960 0.8329 Bcc 0.0039 2.064 0.737 0.689 0.7333 -0.6797 -0.0172 Baa -0.0016 -0.857 -0.306 -0.286 0.3061 0.9180 -0.2523 4 H(1) Bbb -0.0011 -0.579 -0.207 -0.193 0.1183 0.2263 0.9669 Bcc 0.0027 1.436 0.512 0.479 0.9446 -0.3258 -0.0394 Baa -0.0157 -2.101 -0.750 -0.701 -0.0550 -0.5974 0.8000 5 C(13) Bbb -0.0125 -1.679 -0.599 -0.560 -0.0695 0.8016 0.5938 Bcc 0.0282 3.780 1.349 1.261 0.9961 0.0230 0.0856 Baa -0.0137 -1.844 -0.658 -0.615 0.6308 0.7271 0.2709 6 C(13) Bbb -0.0060 -0.805 -0.287 -0.268 0.3275 -0.5660 0.7566 Bcc 0.0197 2.648 0.945 0.883 0.7034 -0.3886 -0.5952 Baa -0.0102 -5.449 -1.944 -1.818 0.7490 0.4497 -0.4865 7 H(1) Bbb -0.0078 -4.148 -1.480 -1.384 0.5291 0.0361 0.8478 Bcc 0.0180 9.598 3.425 3.201 -0.3988 0.8925 0.2109 Baa -0.0099 -5.303 -1.892 -1.769 0.5775 0.8152 -0.0442 8 H(1) Bbb -0.0055 -2.912 -1.039 -0.971 0.5881 -0.3778 0.7152 Bcc 0.0154 8.215 2.931 2.740 -0.5663 0.4390 0.6975 Baa -0.5571 -74.751 -26.673 -24.934 0.9787 -0.1148 -0.1700 9 C(13) Bbb -0.5526 -74.151 -26.459 -24.734 0.1490 0.9674 0.2047 Bcc 1.1096 148.903 53.132 49.669 0.1410 -0.2256 0.9640 Baa -0.0733 -39.096 -13.951 -13.041 0.9654 -0.1780 -0.1906 10 H(1) Bbb 0.0010 0.557 0.199 0.186 0.1689 -0.1302 0.9770 Bcc 0.0722 38.539 13.752 12.855 0.1987 0.9754 0.0957 Baa -0.0138 -1.847 -0.659 -0.616 -0.3339 0.9169 0.2188 11 C(13) Bbb -0.0024 -0.320 -0.114 -0.107 -0.2950 -0.3221 0.8996 Bcc 0.0162 2.167 0.773 0.723 0.8953 0.2358 0.3780 Baa -0.0096 -5.110 -1.824 -1.705 0.5330 -0.5054 0.6786 12 H(1) Bbb -0.0077 -4.095 -1.461 -1.366 -0.4130 0.5446 0.7300 Bcc 0.0173 9.206 3.285 3.071 0.7385 0.6693 -0.0815 Baa -0.0092 -4.911 -1.752 -1.638 -0.2672 0.9627 0.0422 13 H(1) Bbb -0.0061 -3.250 -1.160 -1.084 -0.4313 -0.1587 0.8882 Bcc 0.0153 8.161 2.912 2.722 0.8617 0.2191 0.4576 Baa -0.0098 -5.209 -1.859 -1.738 0.1947 0.7765 0.5993 14 H(1) Bbb -0.0075 -3.993 -1.425 -1.332 0.0922 -0.6228 0.7770 Bcc 0.0172 9.202 3.283 3.069 0.9765 -0.0960 -0.1929 Baa -0.0091 -1.223 -0.436 -0.408 0.3560 0.8145 -0.4581 15 C(13) Bbb -0.0010 -0.138 -0.049 -0.046 0.2070 0.4093 0.8886 Bcc 0.0101 1.361 0.486 0.454 0.9113 -0.4112 -0.0229 Baa -0.0044 -2.330 -0.831 -0.777 -0.4787 0.2657 0.8368 16 H(1) Bbb -0.0038 -2.041 -0.728 -0.681 0.5495 0.8340 0.0496 Bcc 0.0082 4.370 1.559 1.458 0.6847 -0.4836 0.5453 Baa -0.0086 -4.614 -1.647 -1.539 -0.4237 -0.5713 0.7029 17 H(1) Bbb -0.0057 -3.028 -1.080 -1.010 -0.3931 0.8151 0.4256 Bcc 0.0143 7.642 2.727 2.549 0.8161 0.0960 0.5699 Baa -0.0027 -1.465 -0.523 -0.489 0.2660 0.8412 -0.4708 18 H(1) Bbb -0.0019 -1.010 -0.360 -0.337 -0.3359 0.5387 0.7726 Bcc 0.0046 2.475 0.883 0.826 0.9035 -0.0474 0.4259 Baa -0.0043 0.310 0.111 0.104 -0.1787 0.9052 -0.3857 19 O(17) Bbb -0.0017 0.125 0.045 0.042 -0.1089 0.3714 0.9221 Bcc 0.0060 -0.436 -0.155 -0.145 0.9779 0.2067 0.0322 Baa -0.0044 0.315 0.112 0.105 -0.5479 0.6631 -0.5101 20 O(17) Bbb -0.0021 0.150 0.054 0.050 -0.3423 0.3787 0.8599 Bcc 0.0064 -0.465 -0.166 -0.155 0.7633 0.6457 0.0195 Baa -0.0022 -1.161 -0.414 -0.387 -0.5608 0.7813 0.2741 21 H(1) Bbb -0.0020 -1.093 -0.390 -0.364 0.1390 -0.2375 0.9614 Bcc 0.0042 2.254 0.804 0.752 0.8162 0.5772 0.0246 --------------------------------------------------------------------------------- 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 -0.000369334 0.000723687 0.003747333 2 6 -0.001210878 0.000401335 0.000751246 3 1 0.000776044 0.003517433 -0.001285598 4 1 -0.003832750 -0.000081979 -0.000700326 5 6 0.002256095 0.003599415 -0.002150468 6 6 0.000473070 -0.000302916 0.000455734 7 1 0.001166264 0.003510551 -0.000361545 8 1 -0.000345287 0.000140375 0.004083632 9 6 -0.000014159 -0.000915204 -0.001968056 10 1 -0.000546345 -0.003639717 0.000080737 11 6 0.000089354 -0.000228552 -0.000123372 12 1 0.001100286 0.003741380 -0.001302509 13 1 0.002478298 0.000220552 0.003905378 14 1 0.002896921 -0.002320858 -0.002225271 15 6 -0.000129239 -0.000356241 -0.000966308 16 1 0.001224794 0.002852978 -0.002336032 17 1 0.001553850 -0.002489753 -0.001814294 18 1 -0.003616087 -0.000322266 -0.001715611 19 8 -0.011107178 0.007811052 0.008403689 20 8 0.016337639 -0.009770451 0.000370260 21 1 -0.009181359 -0.006090822 -0.004848616 ------------------------------------------------------------------- Cartesian Forces: Max 0.016337639 RMS 0.003949236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017932229 RMS 0.003228825 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 0.00280 0.00362 0.00483 0.00797 Eigenvalues --- 0.00841 0.00964 0.00978 0.03528 0.04048 Eigenvalues --- 0.05359 0.05467 0.05505 0.05519 0.05626 Eigenvalues --- 0.05681 0.07072 0.07130 0.07329 0.10195 Eigenvalues --- 0.13410 0.15312 0.15873 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16642 0.22010 Eigenvalues --- 0.22111 0.25000 0.27611 0.28810 0.29377 Eigenvalues --- 0.32628 0.32934 0.32946 0.32979 0.33541 Eigenvalues --- 0.33673 0.34060 0.34078 0.34104 0.34208 Eigenvalues --- 0.34214 0.34244 0.34478 0.35354 0.36798 Eigenvalues --- 0.37728 0.52618 RFO step: Lambda=-3.10466146D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04157857 RMS(Int)= 0.00190552 Iteration 2 RMS(Cart)= 0.00177069 RMS(Int)= 0.00000975 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000958 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06980 -0.00377 0.00000 -0.01093 -0.01093 2.05887 R2 2.06971 -0.00379 0.00000 -0.01099 -0.01099 2.05871 R3 2.06920 -0.00384 0.00000 -0.01112 -0.01112 2.05808 R4 2.90402 -0.00692 0.00000 -0.02376 -0.02376 2.88026 R5 2.92996 -0.00768 0.00000 -0.02751 -0.02751 2.90245 R6 2.89223 -0.00687 0.00000 -0.02315 -0.02315 2.86908 R7 2.74763 -0.00977 0.00000 -0.02568 -0.02568 2.72195 R8 2.08111 -0.00369 0.00000 -0.01090 -0.01090 2.07021 R9 2.09147 -0.00408 0.00000 -0.01227 -0.01227 2.07920 R10 2.83010 -0.00678 0.00000 -0.02058 -0.02058 2.80952 R11 2.05105 -0.00365 0.00000 -0.01023 -0.01023 2.04082 R12 2.82389 -0.00669 0.00000 -0.02010 -0.02010 2.80379 R13 2.07885 -0.00405 0.00000 -0.01193 -0.01193 2.06692 R14 2.09167 -0.00455 0.00000 -0.01370 -0.01370 2.07797 R15 2.07198 -0.00430 0.00000 -0.01251 -0.01251 2.05948 R16 2.07155 -0.00381 0.00000 -0.01106 -0.01106 2.06049 R17 2.06531 -0.00336 0.00000 -0.00967 -0.00967 2.05564 R18 2.07229 -0.00398 0.00000 -0.01157 -0.01157 2.06073 R19 2.76152 -0.01793 0.00000 -0.04832 -0.04832 2.71319 R20 1.84012 -0.01202 0.00000 -0.02270 -0.02270 1.81742 A1 1.89357 0.00055 0.00000 0.00313 0.00312 1.89669 A2 1.89325 0.00074 0.00000 0.00461 0.00461 1.89785 A3 1.93614 -0.00072 0.00000 -0.00449 -0.00450 1.93164 A4 1.89270 0.00056 0.00000 0.00362 0.00361 1.89631 A5 1.91575 -0.00041 0.00000 -0.00256 -0.00257 1.91318 A6 1.93142 -0.00066 0.00000 -0.00392 -0.00392 1.92749 A7 1.91111 -0.00014 0.00000 -0.00123 -0.00124 1.90987 A8 1.93649 0.00046 0.00000 0.00222 0.00220 1.93869 A9 1.75450 0.00022 0.00000 0.00655 0.00655 1.76105 A10 1.97094 -0.00066 0.00000 -0.00776 -0.00776 1.96318 A11 1.94265 0.00038 0.00000 0.00283 0.00281 1.94546 A12 1.93662 -0.00014 0.00000 -0.00092 -0.00093 1.93569 A13 1.87302 0.00035 0.00000 -0.00095 -0.00098 1.87204 A14 1.85432 0.00080 0.00000 0.00458 0.00458 1.85891 A15 2.06195 -0.00213 0.00000 -0.01091 -0.01092 2.05103 A16 1.83862 -0.00004 0.00000 0.00520 0.00519 1.84381 A17 1.89651 0.00067 0.00000 0.00108 0.00105 1.89756 A18 1.92631 0.00053 0.00000 0.00269 0.00270 1.92901 A19 2.06723 0.00058 0.00000 0.00392 0.00389 2.07112 A20 2.09876 -0.00134 0.00000 -0.00504 -0.00507 2.09369 A21 2.07420 0.00077 0.00000 0.00510 0.00507 2.07927 A22 1.95152 -0.00069 0.00000 -0.00434 -0.00435 1.94716 A23 1.95729 -0.00097 0.00000 -0.00621 -0.00622 1.95107 A24 1.95067 -0.00026 0.00000 -0.00122 -0.00122 1.94945 A25 1.85124 0.00076 0.00000 0.00394 0.00392 1.85516 A26 1.88585 0.00060 0.00000 0.00416 0.00416 1.89001 A27 1.86163 0.00071 0.00000 0.00462 0.00461 1.86624 A28 1.91989 -0.00084 0.00000 -0.00515 -0.00516 1.91473 A29 1.94188 -0.00084 0.00000 -0.00550 -0.00552 1.93637 A30 1.92724 -0.00042 0.00000 -0.00218 -0.00218 1.92505 A31 1.88081 0.00078 0.00000 0.00402 0.00400 1.88481 A32 1.88915 0.00073 0.00000 0.00518 0.00518 1.89433 A33 1.90350 0.00067 0.00000 0.00413 0.00412 1.90762 A34 1.92957 -0.00296 0.00000 -0.01169 -0.01169 1.91788 A35 1.74367 -0.00073 0.00000 -0.00445 -0.00445 1.73922 D1 0.96698 0.00035 0.00000 0.00378 0.00378 0.97076 D2 -3.12901 -0.00028 0.00000 -0.00549 -0.00550 -3.13451 D3 -1.07938 -0.00014 0.00000 -0.00217 -0.00217 -1.08154 D4 -1.12548 0.00039 0.00000 0.00439 0.00439 -1.12109 D5 1.06171 -0.00024 0.00000 -0.00487 -0.00488 1.05683 D6 3.11135 -0.00010 0.00000 -0.00156 -0.00155 3.10980 D7 3.06931 0.00036 0.00000 0.00400 0.00401 3.07332 D8 -1.02668 -0.00027 0.00000 -0.00526 -0.00527 -1.03195 D9 1.02296 -0.00012 0.00000 -0.00195 -0.00194 1.02102 D10 0.85353 0.00003 0.00000 -0.02097 -0.02097 0.83256 D11 -1.10659 -0.00044 0.00000 -0.02855 -0.02855 -1.13514 D12 3.00295 -0.00030 0.00000 -0.02819 -0.02817 2.97478 D13 -1.31365 0.00001 0.00000 -0.01739 -0.01740 -1.33105 D14 3.00941 -0.00046 0.00000 -0.02497 -0.02498 2.98443 D15 0.83576 -0.00033 0.00000 -0.02460 -0.02460 0.81116 D16 2.77774 0.00041 0.00000 -0.01235 -0.01236 2.76539 D17 0.81761 -0.00006 0.00000 -0.01993 -0.01993 0.79768 D18 -1.35603 0.00008 0.00000 -0.01957 -0.01955 -1.37559 D19 -1.13474 0.00020 0.00000 0.00617 0.00617 -1.12857 D20 3.06555 0.00031 0.00000 0.00800 0.00800 3.07355 D21 0.94926 0.00031 0.00000 0.00796 0.00796 0.95722 D22 1.01846 -0.00012 0.00000 0.00052 0.00052 1.01898 D23 -1.06443 -0.00002 0.00000 0.00236 0.00235 -1.06208 D24 3.10246 -0.00002 0.00000 0.00231 0.00231 3.10477 D25 -3.06969 -0.00024 0.00000 -0.00246 -0.00245 -3.07214 D26 1.13061 -0.00013 0.00000 -0.00062 -0.00062 1.12999 D27 -0.98568 -0.00013 0.00000 -0.00067 -0.00066 -0.98635 D28 -3.07642 -0.00021 0.00000 -0.00421 -0.00420 -3.08062 D29 1.18386 -0.00031 0.00000 -0.00736 -0.00737 1.17649 D30 -1.02688 0.00038 0.00000 0.00142 0.00142 -1.02546 D31 0.72369 0.00000 0.00000 -0.00907 -0.00908 0.71462 D32 -2.73217 0.00019 0.00000 0.00598 0.00597 -2.72620 D33 2.86128 -0.00053 0.00000 -0.01752 -0.01752 2.84376 D34 -0.59458 -0.00034 0.00000 -0.00247 -0.00247 -0.59706 D35 -1.41397 0.00010 0.00000 -0.00921 -0.00920 -1.42317 D36 1.41335 0.00029 0.00000 0.00584 0.00584 1.41920 D37 0.81234 -0.00016 0.00000 -0.00757 -0.00757 0.80477 D38 -1.26455 0.00001 0.00000 -0.00538 -0.00539 -1.26993 D39 2.92903 -0.00005 0.00000 -0.00615 -0.00615 2.92288 D40 -2.64476 0.00000 0.00000 0.00732 0.00733 -2.63744 D41 1.56154 0.00016 0.00000 0.00951 0.00951 1.57105 D42 -0.52806 0.00011 0.00000 0.00874 0.00874 -0.51932 D43 2.06480 -0.00112 0.00000 -0.14057 -0.14057 1.92424 Item Value Threshold Converged? Maximum Force 0.017932 0.000450 NO RMS Force 0.003229 0.000300 NO Maximum Displacement 0.182796 0.001800 NO RMS Displacement 0.041756 0.001200 NO Predicted change in Energy=-1.605357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.628647 -1.625613 -1.544841 2 6 0 1.668286 -1.534672 -0.459861 3 1 0 1.329039 -2.471236 -0.018720 4 1 0 2.701270 -1.362783 -0.160671 5 6 0 0.778923 -0.392544 0.017277 6 6 0 -0.651169 -0.608425 -0.499683 7 1 0 -0.920255 -1.648771 -0.286583 8 1 0 -0.601852 -0.533402 -1.596279 9 6 0 -1.716550 0.279403 0.036135 10 1 0 -1.498265 1.328688 0.169012 11 6 0 -3.131183 -0.167729 0.020157 12 1 0 -3.232300 -1.194737 0.382582 13 1 0 -3.551369 -0.156384 -0.995949 14 1 0 -3.763740 0.474815 0.632312 15 6 0 0.835049 -0.251221 1.527892 16 1 0 0.417268 -1.142794 1.996346 17 1 0 0.254178 0.606422 1.860072 18 1 0 1.867761 -0.137152 1.859048 19 8 0 1.408673 0.730842 -0.627826 20 8 0 0.756492 1.948153 -0.235117 21 1 0 1.450744 2.335688 0.305967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089506 0.000000 3 H 1.770279 1.089425 0.000000 4 H 1.770742 1.089090 1.769700 0.000000 5 C 2.163955 1.524166 2.150554 2.160658 0.000000 6 C 2.706397 2.497877 2.760908 3.452945 1.535909 7 H 2.842649 2.596842 2.409880 3.634981 2.134864 8 H 2.484088 2.729013 3.157884 3.695870 2.128366 9 C 4.161600 3.872208 4.104221 4.717270 2.584425 10 H 4.630634 4.315247 4.740075 4.998880 2.858540 11 C 5.218297 5.013367 5.020083 5.956371 3.916565 12 H 5.246848 4.984075 4.753557 5.960756 4.106930 13 H 5.412253 5.425114 5.489253 6.422506 4.453519 14 H 6.183011 5.893876 5.919413 6.767713 4.665444 15 C 3.458387 2.508524 2.750364 2.751290 1.518249 16 H 3.773667 2.784164 2.580034 3.149251 2.147181 17 H 4.297043 3.459201 3.762600 3.734893 2.160830 18 H 3.722788 2.714809 3.043712 2.505229 2.154742 19 O 2.538146 2.286517 3.260468 2.504456 1.440395 20 O 3.904848 3.607208 4.461574 3.840573 2.354373 21 H 4.375962 3.951392 4.819414 3.931952 2.824523 6 7 8 9 10 6 C 0.000000 7 H 1.095508 0.000000 8 H 1.100264 1.749494 0.000000 9 C 1.486734 2.110944 2.137283 0.000000 10 H 2.217461 3.067071 2.717938 1.079955 0.000000 11 C 2.571948 2.678764 3.023921 1.483701 2.219874 12 H 2.790052 2.449384 3.357456 2.142572 3.069229 13 H 2.976874 3.106956 3.033511 2.149807 2.788872 14 H 3.484669 3.665977 3.997581 2.141168 2.464979 15 C 2.539193 2.885578 3.450327 3.002925 3.128422 16 H 2.767178 2.693835 3.783770 3.227732 3.621691 17 H 2.804273 3.327659 3.738762 2.705079 2.540159 18 H 3.482918 3.829067 4.265593 4.042748 4.041663 19 O 2.460286 3.347075 2.564844 3.226710 3.072892 20 O 2.930460 3.968878 3.139423 2.995704 2.372970 21 H 3.706064 4.674255 4.007913 3.785877 3.119208 11 12 13 14 15 11 C 0.000000 12 H 1.093766 0.000000 13 H 1.099616 1.755086 0.000000 14 H 1.089828 1.769802 1.759190 0.000000 15 C 4.243965 4.329583 5.061564 4.741102 0.000000 16 H 4.177031 3.990775 5.067240 4.685945 1.090364 17 H 3.930046 4.193170 4.818808 4.203376 1.087798 18 H 5.326527 5.413784 6.125222 5.795962 1.090490 19 O 4.673072 5.125174 5.052198 5.329855 2.437337 20 O 4.433524 5.115640 4.854442 4.832769 2.819862 21 H 5.229038 5.865208 5.738165 5.546186 2.926478 16 17 18 19 20 16 H 0.000000 17 H 1.762080 0.000000 18 H 1.770338 1.776669 0.000000 19 O 3.373377 2.745537 2.673708 0.000000 20 O 3.827331 2.538185 3.157364 1.435761 0.000000 21 H 4.003160 2.614837 2.949729 1.857221 0.961738 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 1.639553 -1.623627 -1.524321 2 6 0 1.671398 -1.531310 -0.439201 3 1 0 1.329954 -2.467669 0.000680 4 1 0 2.702061 -1.358021 -0.132898 5 6 0 0.777540 -0.389485 0.030197 6 6 0 -0.648631 -0.607430 -0.496635 7 1 0 -0.918194 -1.647781 -0.284162 8 1 0 -0.591604 -0.533708 -1.592944 9 6 0 -1.718668 0.279992 0.030508 10 1 0 -1.502372 1.329658 0.163631 11 6 0 -3.132709 -0.168571 0.005041 12 1 0 -3.235380 -1.195233 0.368011 13 1 0 -3.545681 -0.158898 -1.014035 14 1 0 -3.770232 0.474094 0.611894 15 6 0 0.822799 -0.246246 1.540997 16 1 0 0.402585 -1.137659 2.007577 17 1 0 0.238734 0.611224 1.867982 18 1 0 1.853019 -0.130738 1.879334 19 8 0 1.410742 0.733734 -0.611809 20 8 0 0.754584 1.950877 -0.225248 21 1 0 1.444592 2.339770 0.320271 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6852748 1.3849100 1.1569380 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 413.0705750563 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 = 413.0576149604 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.77D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p18-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003647 0.002450 -0.000220 Ang= 0.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.792126629 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000036619 -0.000041522 -0.000025469 2 6 -0.000140413 -0.000975144 0.000721002 3 1 0.000324334 -0.000123001 -0.000183246 4 1 0.000163061 -0.000172024 -0.000139929 5 6 0.002703547 0.000077268 -0.002703077 6 6 -0.000497951 0.000025801 0.000209402 7 1 -0.000184917 0.000066658 -0.000220468 8 1 -0.000217194 -0.000173712 -0.000058639 9 6 -0.000925957 0.000116948 -0.000548749 10 1 -0.000174448 -0.000365618 0.000224431 11 6 -0.000401933 0.000213816 0.000344904 12 1 -0.000038675 -0.000027362 -0.000022327 13 1 -0.000042277 -0.000082594 -0.000011611 14 1 -0.000217783 -0.000110054 -0.000114135 15 6 0.000160664 -0.000293399 0.000966650 16 1 0.000051535 0.000301647 0.000204826 17 1 -0.000127691 -0.000386760 0.000448904 18 1 0.000132844 -0.000110933 0.000267665 19 8 -0.005437022 0.003196966 0.002210505 20 8 0.006534352 -0.003237368 -0.001824114 21 1 -0.001700696 0.002100388 0.000253475 ------------------------------------------------------------------- Cartesian Forces: Max 0.006534352 RMS 0.001429819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007432368 RMS 0.001106989 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= -1.49D-03 DEPred=-1.61D-03 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.0454D-01 5.5458D-01 Trust test= 9.29D-01 RLast= 1.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00280 0.00362 0.00508 0.00797 Eigenvalues --- 0.00841 0.00950 0.00978 0.03588 0.04076 Eigenvalues --- 0.05395 0.05509 0.05549 0.05567 0.05661 Eigenvalues --- 0.05725 0.07100 0.07187 0.07232 0.10091 Eigenvalues --- 0.13347 0.15364 0.15418 0.15855 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16316 0.16650 0.21884 Eigenvalues --- 0.22210 0.23406 0.27953 0.29048 0.30120 Eigenvalues --- 0.32636 0.32935 0.32944 0.33257 0.33589 Eigenvalues --- 0.33766 0.34053 0.34086 0.34156 0.34210 Eigenvalues --- 0.34233 0.34423 0.34726 0.35407 0.36081 Eigenvalues --- 0.40889 0.52758 RFO step: Lambda=-5.58804899D-04 EMin= 2.28190238D-03 Quartic linear search produced a step of -0.05430. Iteration 1 RMS(Cart)= 0.04089019 RMS(Int)= 0.00055617 Iteration 2 RMS(Cart)= 0.00084303 RMS(Int)= 0.00001110 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00001110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05887 0.00003 0.00059 -0.00242 -0.00183 2.05704 R2 2.05871 -0.00007 0.00060 -0.00270 -0.00210 2.05661 R3 2.05808 0.00009 0.00060 -0.00229 -0.00169 2.05639 R4 2.88026 0.00109 0.00129 -0.00186 -0.00057 2.87969 R5 2.90245 0.00263 0.00149 0.00268 0.00418 2.90662 R6 2.86908 0.00184 0.00126 0.00062 0.00187 2.87095 R7 2.72195 0.00106 0.00139 -0.00322 -0.00182 2.72013 R8 2.07021 -0.00006 0.00059 -0.00266 -0.00207 2.06815 R9 2.07920 0.00004 0.00067 -0.00270 -0.00203 2.07717 R10 2.80952 0.00109 0.00112 -0.00154 -0.00042 2.80910 R11 2.04082 -0.00036 0.00056 -0.00330 -0.00274 2.03808 R12 2.80379 0.00067 0.00109 -0.00268 -0.00159 2.80220 R13 2.06692 0.00002 0.00065 -0.00266 -0.00201 2.06490 R14 2.07797 0.00003 0.00074 -0.00305 -0.00231 2.07567 R15 2.05948 0.00000 0.00068 -0.00286 -0.00218 2.05730 R16 2.06049 -0.00018 0.00060 -0.00302 -0.00242 2.05807 R17 2.05564 -0.00010 0.00052 -0.00248 -0.00195 2.05369 R18 2.06073 0.00020 0.00063 -0.00210 -0.00147 2.05926 R19 2.71319 -0.00359 0.00262 -0.02021 -0.01759 2.69561 R20 1.81742 -0.00024 0.00123 -0.00560 -0.00437 1.81306 A1 1.89669 -0.00022 -0.00017 -0.00049 -0.00066 1.89604 A2 1.89785 -0.00017 -0.00025 -0.00062 -0.00087 1.89699 A3 1.93164 -0.00009 0.00024 -0.00185 -0.00161 1.93004 A4 1.89631 -0.00033 -0.00020 -0.00047 -0.00067 1.89565 A5 1.91318 0.00051 0.00014 0.00277 0.00291 1.91610 A6 1.92749 0.00027 0.00021 0.00063 0.00084 1.92833 A7 1.90987 -0.00022 0.00007 -0.00537 -0.00532 1.90455 A8 1.93869 -0.00041 -0.00012 -0.00655 -0.00669 1.93201 A9 1.76105 -0.00002 -0.00036 0.00098 0.00065 1.76170 A10 1.96318 0.00013 0.00042 -0.00137 -0.00101 1.96217 A11 1.94546 0.00031 -0.00015 0.00766 0.00751 1.95297 A12 1.93569 0.00017 0.00005 0.00465 0.00469 1.94038 A13 1.87204 -0.00054 0.00005 -0.00255 -0.00248 1.86956 A14 1.85891 -0.00061 -0.00025 0.00110 0.00083 1.85973 A15 2.05103 0.00251 0.00059 0.00950 0.01008 2.06110 A16 1.84381 0.00015 -0.00028 -0.00295 -0.00324 1.84057 A17 1.89756 -0.00101 -0.00006 -0.00604 -0.00609 1.89147 A18 1.92901 -0.00069 -0.00015 -0.00022 -0.00041 1.92860 A19 2.07112 0.00012 -0.00021 0.00254 0.00231 2.07343 A20 2.09369 0.00008 0.00028 -0.00031 -0.00005 2.09364 A21 2.07927 -0.00017 -0.00028 0.00104 0.00074 2.08001 A22 1.94716 -0.00003 0.00024 -0.00129 -0.00106 1.94611 A23 1.95107 -0.00001 0.00034 -0.00168 -0.00134 1.94973 A24 1.94945 0.00038 0.00007 0.00228 0.00234 1.95179 A25 1.85516 -0.00009 -0.00021 -0.00020 -0.00041 1.85475 A26 1.89001 -0.00013 -0.00023 0.00059 0.00036 1.89037 A27 1.86624 -0.00016 -0.00025 0.00030 0.00005 1.86630 A28 1.91473 0.00023 0.00028 -0.00063 -0.00035 1.91438 A29 1.93637 0.00059 0.00030 0.00253 0.00283 1.93919 A30 1.92505 0.00017 0.00012 0.00097 0.00109 1.92614 A31 1.88481 -0.00053 -0.00022 -0.00312 -0.00334 1.88148 A32 1.89433 -0.00028 -0.00028 -0.00108 -0.00136 1.89297 A33 1.90762 -0.00022 -0.00022 0.00118 0.00095 1.90857 A34 1.91788 0.00743 0.00063 0.02532 0.02596 1.94383 A35 1.73922 0.00491 0.00024 0.02783 0.02807 1.76728 D1 0.97076 0.00019 -0.00021 0.00011 -0.00010 0.97065 D2 -3.13451 -0.00008 0.00030 -0.01004 -0.00973 3.13895 D3 -1.08154 -0.00007 0.00012 -0.00691 -0.00679 -1.08833 D4 -1.12109 0.00018 -0.00024 0.00011 -0.00014 -1.12123 D5 1.05683 -0.00009 0.00027 -0.01004 -0.00977 1.04707 D6 3.10980 -0.00008 0.00008 -0.00691 -0.00683 3.10297 D7 3.07332 0.00010 -0.00022 -0.00146 -0.00169 3.07163 D8 -1.03195 -0.00018 0.00029 -0.01161 -0.01131 -1.04326 D9 1.02102 -0.00017 0.00011 -0.00848 -0.00838 1.01264 D10 0.83256 -0.00044 0.00114 -0.05467 -0.05353 0.77904 D11 -1.13514 -0.00009 0.00155 -0.05066 -0.04910 -1.18424 D12 2.97478 -0.00046 0.00153 -0.05811 -0.05658 2.91820 D13 -1.33105 0.00015 0.00094 -0.04129 -0.04035 -1.37140 D14 2.98443 0.00050 0.00136 -0.03729 -0.03592 2.94851 D15 0.81116 0.00013 0.00134 -0.04473 -0.04340 0.76776 D16 2.76539 -0.00042 0.00067 -0.05244 -0.05178 2.71361 D17 0.79768 -0.00007 0.00108 -0.04843 -0.04735 0.75033 D18 -1.37559 -0.00044 0.00106 -0.05588 -0.05483 -1.43042 D19 -1.12857 0.00013 -0.00034 0.01135 0.01101 -1.11756 D20 3.07355 0.00026 -0.00043 0.01405 0.01361 3.08716 D21 0.95722 0.00004 -0.00043 0.01023 0.00979 0.96701 D22 1.01898 -0.00037 -0.00003 -0.00152 -0.00155 1.01743 D23 -1.06208 -0.00023 -0.00013 0.00117 0.00104 -1.06104 D24 3.10477 -0.00046 -0.00013 -0.00265 -0.00278 3.10199 D25 -3.07214 0.00028 0.00013 0.01123 0.01136 -3.06078 D26 1.12999 0.00042 0.00003 0.01392 0.01396 1.14394 D27 -0.98635 0.00019 0.00004 0.01010 0.01014 -0.97621 D28 -3.08062 0.00014 0.00023 0.00487 0.00510 -3.07552 D29 1.17649 0.00028 0.00040 0.00740 0.00782 1.18431 D30 -1.02546 -0.00026 -0.00008 -0.00019 -0.00028 -1.02574 D31 0.71462 0.00003 0.00049 -0.00654 -0.00604 0.70858 D32 -2.72620 0.00010 -0.00032 0.00582 0.00551 -2.72069 D33 2.84376 0.00029 0.00095 -0.00807 -0.00713 2.83663 D34 -0.59706 0.00036 0.00013 0.00429 0.00442 -0.59264 D35 -1.42317 -0.00049 0.00050 -0.01522 -0.01472 -1.43790 D36 1.41920 -0.00042 -0.00032 -0.00287 -0.00318 1.41602 D37 0.80477 -0.00010 0.00041 -0.00368 -0.00327 0.80150 D38 -1.26993 0.00004 0.00029 -0.00143 -0.00114 -1.27107 D39 2.92288 -0.00001 0.00033 -0.00223 -0.00189 2.92099 D40 -2.63744 0.00002 -0.00040 0.00899 0.00859 -2.62885 D41 1.57105 0.00015 -0.00052 0.01124 0.01072 1.58176 D42 -0.51932 0.00011 -0.00047 0.01044 0.00996 -0.50936 D43 1.92424 0.00023 0.00763 -0.00066 0.00697 1.93121 Item Value Threshold Converged? Maximum Force 0.007432 0.000450 NO RMS Force 0.001107 0.000300 NO Maximum Displacement 0.149132 0.001800 NO RMS Displacement 0.040883 0.001200 NO Predicted change in Energy=-2.887015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.610996 -1.642502 -1.529061 2 6 0 1.650008 -1.541567 -0.445913 3 1 0 1.295870 -2.467749 0.002639 4 1 0 2.684593 -1.384457 -0.147382 5 6 0 0.779398 -0.379120 0.015518 6 6 0 -0.652412 -0.583108 -0.508045 7 1 0 -0.913172 -1.631463 -0.332827 8 1 0 -0.605257 -0.471611 -1.600549 9 6 0 -1.732044 0.268860 0.056097 10 1 0 -1.529447 1.312702 0.236422 11 6 0 -3.138714 -0.199100 0.021885 12 1 0 -3.222679 -1.239555 0.344991 13 1 0 -3.556216 -0.157466 -0.993216 14 1 0 -3.783042 0.408662 0.654876 15 6 0 0.829040 -0.238239 1.527398 16 1 0 0.400352 -1.124690 1.992736 17 1 0 0.254167 0.622212 1.859367 18 1 0 1.860066 -0.135734 1.864966 19 8 0 1.435123 0.726890 -0.631572 20 8 0 0.835409 1.969937 -0.271091 21 1 0 1.527607 2.363648 0.264030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088540 0.000000 3 H 1.768175 1.088313 0.000000 4 H 1.768681 1.088196 1.767648 0.000000 5 C 2.161808 1.523864 2.151576 2.160326 0.000000 6 C 2.699593 2.494722 2.758346 3.450774 1.538118 7 H 2.793299 2.567248 2.385745 3.611000 2.134128 8 H 2.507563 2.750311 3.188897 3.710539 2.130140 9 C 4.164366 3.868841 4.081685 4.720334 2.594006 10 H 4.659671 4.326818 4.725344 5.017978 2.870857 11 C 5.200826 4.995289 4.981233 5.945136 3.922251 12 H 5.199889 4.945687 4.694992 5.929527 4.106765 13 H 5.403012 5.414798 5.465517 6.416280 4.456930 14 H 6.170292 5.876492 5.873202 6.759379 4.673889 15 C 3.453310 2.503319 2.741083 2.749870 1.519241 16 H 3.759898 2.771720 2.562469 3.140914 2.146844 17 H 4.295504 3.456100 3.752392 3.736407 2.162941 18 H 3.721800 2.713051 3.037247 2.507728 2.155814 19 O 2.539771 2.286163 3.259959 2.500681 1.439431 20 O 3.903041 3.608987 4.469900 3.832329 2.367140 21 H 4.389916 3.971108 4.844009 3.944131 2.853831 6 7 8 9 10 6 C 0.000000 7 H 1.094416 0.000000 8 H 1.099191 1.745620 0.000000 9 C 1.486510 2.105479 2.135982 0.000000 10 H 2.217547 3.061363 2.722565 1.078503 0.000000 11 C 2.570990 2.670304 3.020755 1.482861 2.218403 12 H 2.786551 2.438616 3.350487 2.140272 3.064774 13 H 2.974667 3.097493 3.029141 2.147187 2.789480 14 H 3.483797 3.657024 3.995014 2.141185 2.463957 15 C 2.540996 2.904620 3.449018 2.996837 3.103948 16 H 2.766862 2.718530 3.788067 3.199947 3.570663 17 H 2.807013 3.353722 3.729085 2.705860 2.508387 18 H 3.484805 3.841659 4.266195 4.042148 4.029754 19 O 2.467622 3.341492 2.557044 3.273169 3.144084 20 O 2.964422 4.003927 3.131155 3.097181 2.506406 21 H 3.745925 4.719593 4.008049 3.880296 3.232774 11 12 13 14 15 11 C 0.000000 12 H 1.092701 0.000000 13 H 1.098395 1.752987 0.000000 14 H 1.088674 1.768235 1.757316 0.000000 15 C 4.243958 4.337873 5.058704 4.738257 0.000000 16 H 4.155233 3.981785 5.050333 4.652077 1.089085 17 H 3.944939 4.224686 4.823292 4.218467 1.086765 18 H 5.328111 5.418767 6.124197 5.797013 1.089713 19 O 4.712161 5.149340 5.081962 5.383816 2.441304 20 O 4.536983 5.210420 4.932918 4.962367 2.847919 21 H 5.329246 5.962788 5.812223 5.672541 2.975552 16 17 18 19 20 16 H 0.000000 17 H 1.758074 0.000000 18 H 1.767801 1.775789 0.000000 19 O 3.374328 2.758694 2.675331 0.000000 20 O 3.858873 2.587094 3.169623 1.426453 0.000000 21 H 4.053101 2.683160 2.986710 1.868056 0.959427 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 1.575173 -1.663017 -1.525150 2 6 0 1.604372 -1.578300 -0.440304 3 1 0 1.220735 -2.500914 -0.008989 4 1 0 2.639246 -1.452950 -0.128062 5 6 0 0.759546 -0.399671 0.027951 6 6 0 -0.671036 -0.558170 -0.514379 7 1 0 -0.961420 -1.601565 -0.357057 8 1 0 -0.608381 -0.432711 -1.604588 9 6 0 -1.734189 0.314245 0.049811 10 1 0 -1.506155 1.349708 0.247262 11 6 0 -3.152252 -0.115613 -0.006736 12 1 0 -3.267406 -1.157880 0.300532 13 1 0 -3.556797 -0.048709 -1.025724 14 1 0 -3.787529 0.500167 0.627653 15 6 0 0.795493 -0.281300 1.542146 16 1 0 0.338193 -1.162451 1.989982 17 1 0 0.239786 0.589414 1.879943 18 1 0 1.824915 -0.210981 1.892601 19 8 0 1.451685 0.697442 -0.595946 20 8 0 0.880933 1.950840 -0.224459 21 1 0 1.577093 2.318486 0.323901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6715853 1.3690195 1.1439808 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 412.1443109021 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 = 412.1313597191 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p18-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.005198 0.001989 0.015126 Ang= -1.85 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.792191862 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000108935 -0.000197549 -0.000776734 2 6 0.000354993 -0.000124340 -0.000211879 3 1 -0.000155013 -0.000443704 0.000237204 4 1 0.000704700 0.000033311 0.000027652 5 6 0.000690315 0.000349243 0.000011533 6 6 -0.000577957 0.000254644 0.000227135 7 1 -0.000203719 -0.000622691 -0.000093685 8 1 0.000092710 0.000004160 -0.000713386 9 6 0.000842388 -0.000138403 -0.000297635 10 1 0.000418884 0.001370894 0.000276690 11 6 -0.000088276 0.000364636 0.000099163 12 1 -0.000099107 -0.000660050 0.000225633 13 1 -0.000409725 -0.000072252 -0.000683879 14 1 -0.000522156 0.000357518 0.000346983 15 6 0.000072765 0.000491361 0.000084103 16 1 -0.000349867 -0.000464282 0.000396701 17 1 -0.000230772 0.000643489 0.000472218 18 1 0.000595302 0.000089475 0.000256052 19 8 0.000223146 0.000634075 -0.000151177 20 8 -0.003002120 -0.002295646 -0.001179156 21 1 0.001534576 0.000426111 0.001446463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003002120 RMS 0.000701724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005369244 RMS 0.000827423 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= -6.52D-05 DEPred=-2.89D-04 R= 2.26D-01 Trust test= 2.26D-01 RLast= 1.60D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00288 0.00366 0.00491 0.00794 Eigenvalues --- 0.00838 0.00926 0.01014 0.03585 0.04606 Eigenvalues --- 0.05319 0.05470 0.05551 0.05616 0.05648 Eigenvalues --- 0.05726 0.07088 0.07191 0.07286 0.10180 Eigenvalues --- 0.13398 0.13784 0.15414 0.15949 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16064 0.16134 0.16625 0.22126 Eigenvalues --- 0.22386 0.25696 0.27846 0.29025 0.30290 Eigenvalues --- 0.32575 0.32938 0.32947 0.33267 0.33588 Eigenvalues --- 0.33772 0.34057 0.34087 0.34155 0.34215 Eigenvalues --- 0.34234 0.34424 0.34967 0.35837 0.37627 Eigenvalues --- 0.43363 0.53769 RFO step: Lambda=-2.09835444D-04 EMin= 2.78441430D-03 Quartic linear search produced a step of -0.44066. Iteration 1 RMS(Cart)= 0.04779063 RMS(Int)= 0.00093909 Iteration 2 RMS(Cart)= 0.00114021 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05704 0.00079 0.00080 -0.00040 0.00040 2.05745 R2 2.05661 0.00053 0.00093 -0.00103 -0.00010 2.05651 R3 2.05639 0.00068 0.00074 -0.00046 0.00028 2.05668 R4 2.87969 0.00136 0.00025 0.00170 0.00195 2.88164 R5 2.90662 0.00060 -0.00184 0.00410 0.00226 2.90888 R6 2.87095 0.00128 -0.00083 0.00347 0.00264 2.87359 R7 2.72013 -0.00157 0.00080 -0.00404 -0.00324 2.71689 R8 2.06815 0.00063 0.00091 -0.00082 0.00009 2.06824 R9 2.07717 0.00071 0.00089 -0.00066 0.00024 2.07741 R10 2.80910 0.00059 0.00019 0.00032 0.00051 2.80960 R11 2.03808 0.00145 0.00121 -0.00017 0.00104 2.03912 R12 2.80220 0.00106 0.00070 0.00015 0.00085 2.80305 R13 2.06490 0.00070 0.00089 -0.00068 0.00021 2.06511 R14 2.07567 0.00078 0.00102 -0.00078 0.00023 2.07590 R15 2.05730 0.00071 0.00096 -0.00082 0.00014 2.05743 R16 2.05807 0.00069 0.00106 -0.00103 0.00003 2.05811 R17 2.05369 0.00078 0.00086 -0.00051 0.00035 2.05404 R18 2.05926 0.00065 0.00065 -0.00033 0.00032 2.05957 R19 2.69561 -0.00095 0.00775 -0.01617 -0.00842 2.68718 R20 1.81306 0.00209 0.00192 -0.00173 0.00020 1.81325 A1 1.89604 -0.00008 0.00029 -0.00070 -0.00042 1.89562 A2 1.89699 -0.00021 0.00038 -0.00137 -0.00099 1.89600 A3 1.93004 0.00023 0.00071 -0.00060 0.00011 1.93014 A4 1.89565 -0.00004 0.00029 -0.00061 -0.00032 1.89533 A5 1.91610 -0.00006 -0.00128 0.00211 0.00082 1.91692 A6 1.92833 0.00016 -0.00037 0.00112 0.00075 1.92908 A7 1.90455 0.00063 0.00235 0.00128 0.00364 1.90819 A8 1.93201 -0.00024 0.00295 -0.00178 0.00117 1.93318 A9 1.76170 0.00064 -0.00029 0.00440 0.00411 1.76581 A10 1.96217 0.00028 0.00045 -0.00066 -0.00020 1.96197 A11 1.95297 -0.00119 -0.00331 -0.00279 -0.00611 1.94687 A12 1.94038 -0.00008 -0.00207 0.00003 -0.00204 1.93834 A13 1.86956 0.00072 0.00109 0.00230 0.00338 1.87295 A14 1.85973 0.00041 -0.00036 -0.00119 -0.00155 1.85818 A15 2.06110 -0.00184 -0.00444 0.00320 -0.00124 2.05986 A16 1.84057 -0.00029 0.00143 -0.00232 -0.00088 1.83969 A17 1.89147 0.00087 0.00268 0.00048 0.00316 1.89463 A18 1.92860 0.00028 0.00018 -0.00296 -0.00277 1.92583 A19 2.07343 -0.00044 -0.00102 0.00045 -0.00055 2.07287 A20 2.09364 0.00062 0.00002 0.00124 0.00127 2.09491 A21 2.08001 -0.00017 -0.00033 0.00018 -0.00014 2.07987 A22 1.94611 -0.00001 0.00047 -0.00099 -0.00052 1.94558 A23 1.94973 0.00018 0.00059 -0.00055 0.00004 1.94978 A24 1.95179 0.00013 -0.00103 0.00230 0.00127 1.95306 A25 1.85475 -0.00011 0.00018 -0.00067 -0.00049 1.85426 A26 1.89037 -0.00008 -0.00016 0.00005 -0.00011 1.89026 A27 1.86630 -0.00013 -0.00002 -0.00024 -0.00027 1.86603 A28 1.91438 0.00012 0.00015 0.00017 0.00032 1.91470 A29 1.93919 0.00033 -0.00125 0.00325 0.00201 1.94120 A30 1.92614 -0.00002 -0.00048 0.00067 0.00019 1.92634 A31 1.88148 -0.00019 0.00147 -0.00301 -0.00154 1.87994 A32 1.89297 -0.00005 0.00060 -0.00114 -0.00054 1.89243 A33 1.90857 -0.00021 -0.00042 -0.00013 -0.00055 1.90802 A34 1.94383 -0.00537 -0.01144 0.00920 -0.00223 1.94160 A35 1.76728 -0.00059 -0.01237 0.02040 0.00803 1.77532 D1 0.97065 -0.00049 0.00005 -0.00671 -0.00666 0.96400 D2 3.13895 0.00015 0.00429 -0.00786 -0.00358 3.13537 D3 -1.08833 0.00029 0.00299 -0.00624 -0.00325 -1.09159 D4 -1.12123 -0.00050 0.00006 -0.00680 -0.00673 -1.12796 D5 1.04707 0.00014 0.00430 -0.00796 -0.00366 1.04341 D6 3.10297 0.00028 0.00301 -0.00634 -0.00333 3.09964 D7 3.07163 -0.00050 0.00074 -0.00808 -0.00733 3.06430 D8 -1.04326 0.00013 0.00499 -0.00924 -0.00426 -1.04752 D9 1.01264 0.00028 0.00369 -0.00762 -0.00393 1.00871 D10 0.77904 0.00014 0.02359 0.03375 0.05734 0.83638 D11 -1.18424 -0.00004 0.02164 0.03590 0.05754 -1.12670 D12 2.91820 0.00059 0.02493 0.03857 0.06351 2.98171 D13 -1.37140 -0.00020 0.01778 0.03557 0.05335 -1.31805 D14 2.94851 -0.00038 0.01583 0.03772 0.05355 3.00206 D15 0.76776 0.00025 0.01913 0.04039 0.05952 0.82728 D16 2.71361 0.00064 0.02282 0.03828 0.06109 2.77470 D17 0.75033 0.00046 0.02087 0.04043 0.06129 0.81162 D18 -1.43042 0.00109 0.02416 0.04310 0.06726 -1.36316 D19 -1.11756 -0.00012 -0.00485 -0.00137 -0.00622 -1.12377 D20 3.08716 -0.00017 -0.00600 0.00022 -0.00577 3.08139 D21 0.96701 -0.00011 -0.00431 -0.00225 -0.00656 0.96045 D22 1.01743 0.00073 0.00068 -0.00148 -0.00079 1.01664 D23 -1.06104 0.00067 -0.00046 0.00011 -0.00035 -1.06138 D24 3.10199 0.00073 0.00122 -0.00236 -0.00113 3.10086 D25 -3.06078 -0.00071 -0.00501 -0.00569 -0.01070 -3.07148 D26 1.14394 -0.00076 -0.00615 -0.00410 -0.01026 1.13369 D27 -0.97621 -0.00071 -0.00447 -0.00657 -0.01104 -0.98726 D28 -3.07552 -0.00044 -0.00225 -0.02938 -0.03163 -3.10715 D29 1.18431 -0.00103 -0.00344 -0.03208 -0.03552 1.14878 D30 -1.02574 -0.00040 0.00012 -0.02905 -0.02893 -1.05467 D31 0.70858 -0.00038 0.00266 -0.01123 -0.00857 0.70001 D32 -2.72069 -0.00037 -0.00243 -0.00393 -0.00636 -2.72705 D33 2.83663 -0.00002 0.00314 -0.00541 -0.00226 2.83437 D34 -0.59264 -0.00002 -0.00195 0.00189 -0.00005 -0.59269 D35 -1.43790 0.00027 0.00649 -0.00952 -0.00303 -1.44093 D36 1.41602 0.00028 0.00140 -0.00222 -0.00082 1.41520 D37 0.80150 0.00006 0.00144 0.00050 0.00194 0.80344 D38 -1.27107 0.00008 0.00050 0.00238 0.00288 -1.26819 D39 2.92099 0.00004 0.00083 0.00149 0.00232 2.92331 D40 -2.62885 0.00002 -0.00379 0.00788 0.00409 -2.62475 D41 1.58176 0.00004 -0.00472 0.00975 0.00503 1.58680 D42 -0.50936 0.00000 -0.00439 0.00886 0.00447 -0.50489 D43 1.93121 -0.00072 -0.00307 -0.07060 -0.07367 1.85754 Item Value Threshold Converged? Maximum Force 0.005369 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.232223 0.001800 NO RMS Displacement 0.047864 0.001200 NO Predicted change in Energy=-1.761397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.617501 -1.631171 -1.543785 2 6 0 1.668554 -1.536005 -0.460401 3 1 0 1.335866 -2.470868 -0.013570 4 1 0 2.704637 -1.364254 -0.174858 5 6 0 0.784600 -0.389860 0.019480 6 6 0 -0.650896 -0.604386 -0.493178 7 1 0 -0.923214 -1.641634 -0.274514 8 1 0 -0.603112 -0.539903 -1.589562 9 6 0 -1.720096 0.285980 0.030814 10 1 0 -1.502401 1.333935 0.167775 11 6 0 -3.133864 -0.162569 0.014453 12 1 0 -3.233169 -1.185993 0.384556 13 1 0 -3.548654 -0.162101 -1.002744 14 1 0 -3.771532 0.482275 0.616887 15 6 0 0.846145 -0.258980 1.533226 16 1 0 0.429538 -1.152376 1.996289 17 1 0 0.266554 0.593322 1.878357 18 1 0 1.879219 -0.149841 1.862899 19 8 0 1.412083 0.733373 -0.622109 20 8 0 0.767169 1.951993 -0.274079 21 1 0 1.404720 2.345611 0.325332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088754 0.000000 3 H 1.768041 1.088260 0.000000 4 H 1.768353 1.088347 1.767525 0.000000 5 C 2.162955 1.524896 2.153040 2.161886 0.000000 6 C 2.702534 2.499768 2.767852 3.455189 1.539314 7 H 2.840140 2.600572 2.420571 3.639804 2.137755 8 H 2.474688 2.725379 3.157849 3.690818 2.130087 9 C 4.158651 3.878643 4.115955 4.726926 2.594299 10 H 4.631963 4.322744 4.750282 5.009669 2.867723 11 C 5.211561 5.017473 5.030658 5.963889 3.925053 12 H 5.238863 4.986317 4.762929 5.966763 4.112125 13 H 5.398152 5.422270 5.492486 6.421387 4.458015 14 H 6.178740 5.901571 5.933300 6.780655 4.677162 15 C 3.456283 2.506331 2.743147 2.755571 1.520639 16 H 3.764655 2.778067 2.568927 3.151959 2.148318 17 H 4.299359 3.459686 3.756605 3.740594 2.165743 18 H 3.724021 2.713586 3.033733 2.511686 2.157312 19 O 2.546125 2.289542 3.262406 2.504150 1.437715 20 O 3.895418 3.607401 4.466876 3.842020 2.360245 21 H 4.399281 3.969122 4.828879 3.962710 2.821507 6 7 8 9 10 6 C 0.000000 7 H 1.094465 0.000000 8 H 1.099317 1.745172 0.000000 9 C 1.486778 2.108065 2.134328 0.000000 10 H 2.217884 3.063509 2.721805 1.079055 0.000000 11 C 2.572551 2.675464 3.019926 1.483309 2.219168 12 H 2.788694 2.444969 3.351384 2.140380 3.064733 13 H 2.975277 3.100366 3.027095 2.147707 2.792022 14 H 3.485892 3.663126 3.994014 2.142523 2.464951 15 C 2.542981 2.882757 3.454137 3.023212 3.149207 16 H 2.768588 2.688095 3.781509 3.248521 3.641098 17 H 2.810765 3.323466 3.750597 2.730321 2.569786 18 H 3.487004 3.827220 4.270082 4.062209 4.063298 19 O 2.462135 3.348894 2.572588 3.230637 3.078767 20 O 2.931550 3.971341 3.133323 3.009160 2.393361 21 H 3.687547 4.655880 4.003049 3.754104 3.082153 11 12 13 14 15 11 C 0.000000 12 H 1.092810 0.000000 13 H 1.098518 1.752851 0.000000 14 H 1.088747 1.768312 1.757299 0.000000 15 C 4.261037 4.338156 5.074917 4.765719 0.000000 16 H 4.195858 4.001780 5.079454 4.714215 1.089103 17 H 3.950741 4.200651 4.840167 4.231994 1.086950 18 H 5.343025 5.421773 6.137904 5.820919 1.089880 19 O 4.676918 5.125984 5.055261 5.335544 2.439369 20 O 4.446648 5.126739 4.860727 4.853215 2.856744 21 H 5.194840 5.829730 5.708618 5.509139 2.924878 16 17 18 19 20 16 H 0.000000 17 H 1.757251 0.000000 18 H 1.767610 1.775730 0.000000 19 O 3.373048 2.753940 2.678348 0.000000 20 O 3.860786 2.594144 3.197035 1.421996 0.000000 21 H 3.997373 2.603426 2.969267 1.870030 0.959531 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 1.627192 -1.599315 -1.551612 2 6 0 1.671768 -1.522428 -0.466491 3 1 0 1.339350 -2.465717 -0.037524 4 1 0 2.705680 -1.352535 -0.172106 5 6 0 0.781637 -0.387187 0.027678 6 6 0 -0.650254 -0.597152 -0.496814 7 1 0 -0.920690 -1.638756 -0.297366 8 1 0 -0.596400 -0.513905 -1.591651 9 6 0 -1.725107 0.281059 0.036049 10 1 0 -1.511356 1.327165 0.192037 11 6 0 -3.137401 -0.171267 0.003926 12 1 0 -3.235736 -1.201118 0.356020 13 1 0 -3.546372 -0.154719 -1.015490 14 1 0 -3.780440 0.461383 0.613537 15 6 0 0.834138 -0.281875 1.543758 16 1 0 0.417586 -1.184224 1.989176 17 1 0 0.250020 0.562744 1.899965 18 1 0 1.864978 -0.175344 1.881185 19 8 0 1.409389 0.748613 -0.591119 20 8 0 0.758829 1.959257 -0.226170 21 1 0 1.391756 2.344487 0.383502 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6745025 1.3801508 1.1527400 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 412.7891142596 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 = 412.7761480500 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p18-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.001968 -0.002723 -0.015636 Ang= -1.83 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.792308102 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000076622 -0.000074787 -0.000571561 2 6 -0.000208727 0.000362755 -0.000143615 3 1 -0.000250309 -0.000454033 0.000324115 4 1 0.000569885 0.000124748 0.000151232 5 6 -0.000862177 -0.000166022 -0.000118871 6 6 0.000182887 0.000137405 0.000236867 7 1 0.000015165 -0.000708089 0.000124827 8 1 0.000073997 0.000070000 -0.000750129 9 6 0.000016226 0.000295674 0.000553866 10 1 0.000087181 0.000278206 0.000142647 11 6 0.000179793 -0.000130897 -0.000070308 12 1 -0.000222797 -0.000651870 0.000248467 13 1 -0.000372381 -0.000087371 -0.000642099 14 1 -0.000335988 0.000407661 0.000332284 15 6 0.000088705 0.000058846 -0.000282609 16 1 -0.000297931 -0.000447738 0.000428015 17 1 -0.000560555 0.000691570 0.000255436 18 1 0.000526070 0.000081803 0.000166139 19 8 0.001816417 -0.000383027 -0.000871712 20 8 -0.002406052 0.000071140 -0.000868082 21 1 0.001883968 0.000524025 0.001355092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406052 RMS 0.000609965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002312952 RMS 0.000440463 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= -1.16D-04 DEPred=-1.76D-04 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 8.4853D-01 6.1195D-01 Trust test= 6.60D-01 RLast= 2.04D-01 DXMaxT set to 6.12D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00278 0.00319 0.00366 0.00478 0.00791 Eigenvalues --- 0.00835 0.00935 0.01318 0.03665 0.04609 Eigenvalues --- 0.05341 0.05511 0.05547 0.05635 0.05700 Eigenvalues --- 0.05818 0.07080 0.07196 0.07418 0.10200 Eigenvalues --- 0.13401 0.14953 0.15434 0.15989 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16030 0.16068 0.16408 0.17725 0.22162 Eigenvalues --- 0.22628 0.25204 0.27792 0.29129 0.30045 Eigenvalues --- 0.32573 0.32938 0.32964 0.33217 0.33587 Eigenvalues --- 0.33767 0.34058 0.34088 0.34153 0.34216 Eigenvalues --- 0.34233 0.34430 0.35122 0.35625 0.36694 Eigenvalues --- 0.43675 0.54626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.69486919D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69768 0.30232 Iteration 1 RMS(Cart)= 0.01884859 RMS(Int)= 0.00011918 Iteration 2 RMS(Cart)= 0.00017169 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05745 0.00057 -0.00012 0.00160 0.00148 2.05892 R2 2.05651 0.00060 0.00003 0.00146 0.00149 2.05801 R3 2.05668 0.00060 -0.00009 0.00158 0.00149 2.05817 R4 2.88164 0.00022 -0.00059 0.00206 0.00147 2.88311 R5 2.90888 0.00035 -0.00068 0.00191 0.00123 2.91011 R6 2.87359 0.00059 -0.00080 0.00260 0.00181 2.87540 R7 2.71689 0.00090 0.00098 0.00091 0.00189 2.71878 R8 2.06824 0.00069 -0.00003 0.00169 0.00166 2.06990 R9 2.07741 0.00076 -0.00007 0.00190 0.00183 2.07924 R10 2.80960 0.00073 -0.00015 0.00205 0.00190 2.81150 R11 2.03912 0.00031 -0.00032 0.00158 0.00126 2.04038 R12 2.80305 0.00086 -0.00026 0.00251 0.00225 2.80530 R13 2.06511 0.00072 -0.00006 0.00179 0.00173 2.06684 R14 2.07590 0.00073 -0.00007 0.00196 0.00188 2.07778 R15 2.05743 0.00062 -0.00004 0.00166 0.00162 2.05905 R16 2.05811 0.00066 -0.00001 0.00166 0.00165 2.05976 R17 2.05404 0.00092 -0.00011 0.00203 0.00193 2.05597 R18 2.05957 0.00056 -0.00010 0.00152 0.00142 2.06099 R19 2.68718 0.00087 0.00255 0.00164 0.00419 2.69137 R20 1.81325 0.00231 -0.00006 0.00358 0.00352 1.81677 A1 1.89562 0.00004 0.00013 0.00008 0.00021 1.89583 A2 1.89600 -0.00006 0.00030 -0.00060 -0.00031 1.89569 A3 1.93014 0.00017 -0.00003 0.00100 0.00097 1.93111 A4 1.89533 0.00007 0.00010 -0.00011 -0.00002 1.89531 A5 1.91692 -0.00018 -0.00025 -0.00052 -0.00076 1.91615 A6 1.92908 -0.00004 -0.00023 0.00013 -0.00009 1.92899 A7 1.90819 -0.00023 -0.00110 0.00143 0.00032 1.90851 A8 1.93318 0.00052 -0.00035 0.00193 0.00157 1.93475 A9 1.76581 -0.00038 -0.00124 -0.00017 -0.00142 1.76439 A10 1.96197 -0.00036 0.00006 -0.00047 -0.00041 1.96156 A11 1.94687 0.00074 0.00185 -0.00022 0.00163 1.94850 A12 1.93834 -0.00027 0.00062 -0.00234 -0.00172 1.93663 A13 1.87295 -0.00028 -0.00102 0.00008 -0.00094 1.87201 A14 1.85818 -0.00015 0.00047 -0.00049 -0.00002 1.85816 A15 2.05986 0.00043 0.00038 -0.00049 -0.00012 2.05975 A16 1.83969 0.00007 0.00027 -0.00027 -0.00001 1.83968 A17 1.89463 -0.00016 -0.00096 0.00092 -0.00004 1.89459 A18 1.92583 0.00005 0.00084 0.00024 0.00108 1.92691 A19 2.07287 0.00010 0.00017 -0.00036 -0.00019 2.07268 A20 2.09491 -0.00022 -0.00038 0.00031 -0.00007 2.09483 A21 2.07987 0.00012 0.00004 0.00006 0.00010 2.07997 A22 1.94558 0.00021 0.00016 0.00074 0.00089 1.94648 A23 1.94978 0.00016 -0.00001 0.00093 0.00092 1.95070 A24 1.95306 -0.00014 -0.00038 -0.00024 -0.00062 1.95244 A25 1.85426 -0.00015 0.00015 -0.00060 -0.00045 1.85382 A26 1.89026 -0.00006 0.00003 -0.00048 -0.00045 1.88981 A27 1.86603 -0.00004 0.00008 -0.00045 -0.00037 1.86566 A28 1.91470 0.00025 -0.00010 0.00117 0.00107 1.91577 A29 1.94120 -0.00012 -0.00061 0.00013 -0.00048 1.94072 A30 1.92634 -0.00001 -0.00006 0.00007 0.00001 1.92635 A31 1.87994 -0.00010 0.00046 -0.00081 -0.00035 1.87959 A32 1.89243 -0.00006 0.00016 -0.00010 0.00007 1.89250 A33 1.90802 0.00004 0.00017 -0.00049 -0.00032 1.90770 A34 1.94160 -0.00055 0.00068 -0.00515 -0.00448 1.93712 A35 1.77532 -0.00101 -0.00243 -0.00330 -0.00573 1.76959 D1 0.96400 0.00029 0.00201 -0.00229 -0.00028 0.96372 D2 3.13537 0.00002 0.00108 -0.00057 0.00052 3.13588 D3 -1.09159 -0.00027 0.00098 -0.00253 -0.00155 -1.09314 D4 -1.12796 0.00025 0.00204 -0.00269 -0.00065 -1.12861 D5 1.04341 -0.00002 0.00111 -0.00097 0.00014 1.04355 D6 3.09964 -0.00031 0.00101 -0.00294 -0.00193 3.09771 D7 3.06430 0.00030 0.00222 -0.00230 -0.00009 3.06421 D8 -1.04752 0.00003 0.00129 -0.00058 0.00070 -1.04681 D9 1.00871 -0.00026 0.00119 -0.00255 -0.00136 1.00735 D10 0.83638 -0.00001 -0.01734 -0.01046 -0.02780 0.80858 D11 -1.12670 0.00011 -0.01740 -0.00996 -0.02736 -1.15406 D12 2.98171 -0.00015 -0.01920 -0.00951 -0.02872 2.95299 D13 -1.31805 -0.00026 -0.01613 -0.01365 -0.02977 -1.34782 D14 3.00206 -0.00014 -0.01619 -0.01315 -0.02934 2.97272 D15 0.82728 -0.00039 -0.01799 -0.01270 -0.03069 0.79659 D16 2.77470 -0.00020 -0.01847 -0.00999 -0.02845 2.74624 D17 0.81162 -0.00008 -0.01853 -0.00949 -0.02802 0.78361 D18 -1.36316 -0.00034 -0.02033 -0.00904 -0.02937 -1.39253 D19 -1.12377 -0.00009 0.00188 -0.00355 -0.00167 -1.12545 D20 3.08139 -0.00004 0.00174 -0.00338 -0.00163 3.07976 D21 0.96045 0.00000 0.00198 -0.00289 -0.00091 0.95954 D22 1.01664 -0.00026 0.00024 -0.00063 -0.00039 1.01624 D23 -1.06138 -0.00022 0.00010 -0.00045 -0.00035 -1.06173 D24 3.10086 -0.00018 0.00034 0.00003 0.00037 3.10123 D25 -3.07148 0.00023 0.00324 -0.00312 0.00012 -3.07136 D26 1.13369 0.00028 0.00310 -0.00294 0.00016 1.13384 D27 -0.98726 0.00031 0.00334 -0.00246 0.00088 -0.98638 D28 -3.10715 0.00026 0.00956 0.00599 0.01556 -3.09159 D29 1.14878 0.00042 0.01074 0.00453 0.01527 1.16405 D30 -1.05467 0.00054 0.00875 0.00713 0.01588 -1.03880 D31 0.70001 0.00010 0.00259 -0.00271 -0.00012 0.69989 D32 -2.72705 0.00011 0.00192 -0.00267 -0.00075 -2.72780 D33 2.83437 -0.00009 0.00068 -0.00219 -0.00150 2.83286 D34 -0.59269 -0.00008 0.00002 -0.00215 -0.00213 -0.59483 D35 -1.44093 -0.00007 0.00092 -0.00186 -0.00095 -1.44187 D36 1.41520 -0.00007 0.00025 -0.00183 -0.00158 1.41362 D37 0.80344 0.00006 -0.00059 0.00340 0.00282 0.80626 D38 -1.26819 0.00000 -0.00087 0.00304 0.00217 -1.26602 D39 2.92331 0.00003 -0.00070 0.00314 0.00244 2.92574 D40 -2.62475 0.00007 -0.00124 0.00337 0.00214 -2.62262 D41 1.58680 0.00000 -0.00152 0.00301 0.00149 1.58829 D42 -0.50489 0.00004 -0.00135 0.00311 0.00176 -0.50314 D43 1.85754 0.00005 0.02227 -0.02640 -0.00413 1.85341 Item Value Threshold Converged? Maximum Force 0.002313 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.068027 0.001800 NO RMS Displacement 0.018872 0.001200 NO Predicted change in Energy=-5.444599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.616554 -1.643369 -1.539498 2 6 0 1.664316 -1.540803 -0.455853 3 1 0 1.325093 -2.471407 -0.003153 4 1 0 2.701101 -1.372276 -0.167945 5 6 0 0.784223 -0.386740 0.014531 6 6 0 -0.651491 -0.596829 -0.501301 7 1 0 -0.918775 -1.640296 -0.302526 8 1 0 -0.604842 -0.510714 -1.597218 9 6 0 -1.724541 0.278536 0.042571 10 1 0 -1.510723 1.324922 0.201193 11 6 0 -3.137654 -0.175584 0.017427 12 1 0 -3.234029 -1.206939 0.368502 13 1 0 -3.553692 -0.157487 -1.000177 14 1 0 -3.777902 0.456033 0.632556 15 6 0 0.841135 -0.244314 1.528376 16 1 0 0.417069 -1.131666 1.998292 17 1 0 0.265001 0.615191 1.864532 18 1 0 1.874328 -0.138265 1.861157 19 8 0 1.422232 0.729140 -0.631736 20 8 0 0.791524 1.954852 -0.273664 21 1 0 1.440718 2.334562 0.325204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089535 0.000000 3 H 1.769449 1.089051 0.000000 4 H 1.769433 1.089136 1.768797 0.000000 5 C 2.164925 1.525676 2.153762 2.163100 0.000000 6 C 2.705019 2.501223 2.769310 3.457213 1.539966 7 H 2.820993 2.589550 2.411496 3.632279 2.138254 8 H 2.494161 2.740962 3.179624 3.703292 2.131339 9 C 4.166483 3.878502 4.106647 4.728193 2.595627 10 H 4.649798 4.327236 4.742966 5.015038 2.869043 11 C 5.213531 5.014652 5.018699 5.963011 3.927559 12 H 5.230592 4.978435 4.745799 5.961618 4.116354 13 H 5.406493 5.425630 5.490977 6.425789 4.460908 14 H 6.182674 5.898281 5.917312 6.779454 4.680299 15 C 3.459838 2.509119 2.745859 2.758492 1.521594 16 H 3.770486 2.783136 2.573946 3.157100 2.150587 17 H 4.302930 3.462742 3.760203 3.743737 2.167016 18 H 3.727765 2.716570 3.036587 2.514675 2.158725 19 O 2.547663 2.289581 3.263135 2.503309 1.438716 20 O 3.902590 3.607571 4.466502 3.837635 2.359272 21 H 4.396813 3.959609 4.818560 3.946189 2.816556 6 7 8 9 10 6 C 0.000000 7 H 1.095343 0.000000 8 H 1.100285 1.746636 0.000000 9 C 1.487782 2.109566 2.136715 0.000000 10 H 2.219212 3.065396 2.724787 1.079724 0.000000 11 C 2.574399 2.677905 3.022339 1.484502 2.220854 12 H 2.792543 2.449179 3.355803 2.142760 3.067262 13 H 2.977360 3.102939 3.029348 2.150170 2.795451 14 H 3.488350 3.666548 3.996849 2.143799 2.465997 15 C 2.543971 2.897974 3.454150 3.010595 3.123324 16 H 2.770530 2.708681 3.789140 3.224905 3.602884 17 H 2.811782 3.344352 3.742727 2.718669 2.534485 18 H 3.488732 3.839146 4.271458 4.053744 4.044127 19 O 2.464860 3.347076 2.564843 3.249603 3.106599 20 O 2.940270 3.981338 3.127403 3.039840 2.433648 21 H 3.695065 4.664842 3.996951 3.784969 3.121820 11 12 13 14 15 11 C 0.000000 12 H 1.093725 0.000000 13 H 1.099515 1.754086 0.000000 14 H 1.089605 1.769462 1.758548 0.000000 15 C 4.256577 4.344987 5.071057 4.756940 0.000000 16 H 4.180189 3.999050 5.070186 4.688689 1.089975 17 H 3.951605 4.219180 4.835908 4.229440 1.087970 18 H 5.340477 5.428203 6.136041 5.814666 1.090631 19 O 4.693879 5.140977 5.067709 5.358583 2.439543 20 O 4.479055 5.158913 4.885765 4.893602 2.843614 21 H 5.230397 5.864927 5.736818 5.554937 2.908216 16 17 18 19 20 16 H 0.000000 17 H 1.758557 0.000000 18 H 1.768969 1.776974 0.000000 19 O 3.374907 2.753820 2.677928 0.000000 20 O 3.850792 2.577558 3.179791 1.424212 0.000000 21 H 3.982690 2.589996 2.943135 1.869080 0.961393 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 1.612391 -1.636181 -1.532752 2 6 0 1.651532 -1.545960 -0.447664 3 1 0 1.302245 -2.479211 -0.008265 4 1 0 2.686908 -1.387644 -0.149085 5 6 0 0.775142 -0.391262 0.028046 6 6 0 -0.657460 -0.585914 -0.502292 7 1 0 -0.933385 -1.629691 -0.317438 8 1 0 -0.600833 -0.487973 -1.596745 9 6 0 -1.729283 0.290598 0.042151 10 1 0 -1.509868 1.333693 0.214237 11 6 0 -3.145122 -0.153657 -0.000073 12 1 0 -3.251375 -1.188165 0.338655 13 1 0 -3.552281 -0.121469 -1.020915 14 1 0 -3.786403 0.475413 0.616586 15 6 0 0.820007 -0.266014 1.543813 16 1 0 0.386022 -1.155636 2.000188 17 1 0 0.246748 0.593584 1.884612 18 1 0 1.850989 -0.170645 1.886534 19 8 0 1.426094 0.727377 -0.600296 20 8 0 0.800515 1.953279 -0.233967 21 1 0 1.447061 2.321931 0.374598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6757645 1.3742833 1.1492107 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 412.4239111491 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 = 412.4109348203 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p18-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.003520 0.001138 0.005186 Ang= 0.73 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.792357510 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000013495 0.000018578 -0.000073512 2 6 -0.000184621 0.000099930 0.000097795 3 1 -0.000044345 -0.000064917 0.000052097 4 1 0.000057544 0.000058587 0.000016184 5 6 -0.000088013 -0.000185919 -0.000043233 6 6 -0.000027157 0.000037527 0.000028969 7 1 0.000004078 -0.000095334 0.000021102 8 1 0.000034892 -0.000006568 -0.000090727 9 6 0.000095442 -0.000025141 0.000038740 10 1 0.000068551 0.000095027 0.000070572 11 6 0.000083062 0.000049042 -0.000079097 12 1 -0.000016285 -0.000084154 0.000057973 13 1 -0.000019708 -0.000048882 -0.000072575 14 1 -0.000011426 0.000067220 0.000030329 15 6 0.000090731 -0.000106911 -0.000099147 16 1 -0.000060938 -0.000026524 0.000078704 17 1 -0.000111378 0.000021302 0.000025951 18 1 0.000109509 -0.000017093 0.000011344 19 8 0.000181904 0.000125626 -0.000036169 20 8 -0.000428547 -0.000134095 -0.000230918 21 1 0.000280199 0.000222699 0.000195616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428547 RMS 0.000109041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398940 RMS 0.000084840 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= -4.94D-05 DEPred=-5.44D-05 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 9.19D-02 DXNew= 1.0292D+00 2.7570D-01 Trust test= 9.07D-01 RLast= 9.19D-02 DXMaxT set to 6.12D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00277 0.00327 0.00365 0.00569 0.00780 Eigenvalues --- 0.00824 0.00937 0.01444 0.03697 0.04614 Eigenvalues --- 0.05353 0.05517 0.05543 0.05638 0.05693 Eigenvalues --- 0.05839 0.07080 0.07189 0.07526 0.10180 Eigenvalues --- 0.13400 0.15186 0.15439 0.15920 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16032 0.16115 0.16422 0.17989 0.22169 Eigenvalues --- 0.23211 0.26773 0.27881 0.28954 0.30405 Eigenvalues --- 0.32587 0.32891 0.32939 0.33333 0.33583 Eigenvalues --- 0.33676 0.33966 0.34090 0.34152 0.34203 Eigenvalues --- 0.34229 0.34300 0.34534 0.35471 0.36326 Eigenvalues --- 0.44532 0.51596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.79599150D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92279 0.06918 0.00803 Iteration 1 RMS(Cart)= 0.00463883 RMS(Int)= 0.00004259 Iteration 2 RMS(Cart)= 0.00004202 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05892 0.00007 -0.00012 0.00046 0.00034 2.05926 R2 2.05801 0.00009 -0.00011 0.00051 0.00040 2.05840 R3 2.05817 0.00007 -0.00012 0.00045 0.00033 2.05850 R4 2.88311 -0.00022 -0.00013 -0.00052 -0.00065 2.88246 R5 2.91011 -0.00020 -0.00011 -0.00050 -0.00061 2.90950 R6 2.87540 0.00001 -0.00016 0.00030 0.00014 2.87554 R7 2.71878 0.00021 -0.00012 0.00081 0.00069 2.71947 R8 2.06990 0.00009 -0.00013 0.00057 0.00044 2.07034 R9 2.07924 0.00009 -0.00014 0.00060 0.00045 2.07969 R10 2.81150 -0.00010 -0.00015 0.00007 -0.00009 2.81142 R11 2.04038 0.00012 -0.00011 0.00048 0.00038 2.04076 R12 2.80530 -0.00003 -0.00018 0.00033 0.00014 2.80545 R13 2.06684 0.00010 -0.00014 0.00059 0.00046 2.06730 R14 2.07778 0.00007 -0.00015 0.00055 0.00040 2.07818 R15 2.05905 0.00006 -0.00013 0.00046 0.00033 2.05939 R16 2.05976 0.00008 -0.00013 0.00052 0.00039 2.06014 R17 2.05597 0.00008 -0.00015 0.00062 0.00046 2.05643 R18 2.06099 0.00011 -0.00011 0.00053 0.00042 2.06141 R19 2.69137 0.00013 -0.00026 0.00087 0.00062 2.69199 R20 1.81677 0.00040 -0.00027 0.00135 0.00108 1.81785 A1 1.89583 0.00003 -0.00001 0.00030 0.00029 1.89612 A2 1.89569 0.00003 0.00003 0.00000 0.00003 1.89573 A3 1.93111 -0.00003 -0.00008 0.00003 -0.00004 1.93106 A4 1.89531 0.00004 0.00000 0.00029 0.00029 1.89560 A5 1.91615 -0.00002 0.00005 -0.00022 -0.00017 1.91598 A6 1.92899 -0.00005 0.00000 -0.00038 -0.00038 1.92861 A7 1.90851 0.00003 -0.00005 0.00002 -0.00004 1.90848 A8 1.93475 -0.00009 -0.00013 -0.00001 -0.00014 1.93461 A9 1.76439 0.00007 0.00008 0.00032 0.00040 1.76479 A10 1.96156 0.00005 0.00003 -0.00014 -0.00011 1.96146 A11 1.94850 -0.00012 -0.00008 -0.00022 -0.00030 1.94819 A12 1.93663 0.00005 0.00015 0.00007 0.00022 1.93685 A13 1.87201 0.00008 0.00005 0.00018 0.00023 1.87223 A14 1.85816 0.00005 0.00001 -0.00025 -0.00024 1.85793 A15 2.05975 -0.00029 0.00002 -0.00121 -0.00119 2.05855 A16 1.83968 -0.00003 0.00001 0.00023 0.00023 1.83992 A17 1.89459 0.00013 -0.00002 0.00081 0.00079 1.89538 A18 1.92691 0.00009 -0.00006 0.00036 0.00030 1.92722 A19 2.07268 -0.00002 0.00002 -0.00023 -0.00021 2.07247 A20 2.09483 -0.00004 0.00000 -0.00029 -0.00029 2.09454 A21 2.07997 0.00006 -0.00001 0.00027 0.00027 2.08024 A22 1.94648 0.00001 -0.00006 0.00021 0.00015 1.94662 A23 1.95070 0.00002 -0.00007 0.00034 0.00027 1.95097 A24 1.95244 -0.00005 0.00004 -0.00047 -0.00043 1.95201 A25 1.85382 -0.00001 0.00004 -0.00014 -0.00010 1.85371 A26 1.88981 0.00001 0.00004 -0.00008 -0.00004 1.88977 A27 1.86566 0.00003 0.00003 0.00013 0.00016 1.86582 A28 1.91577 0.00007 -0.00009 0.00052 0.00044 1.91621 A29 1.94072 -0.00002 0.00002 -0.00030 -0.00028 1.94044 A30 1.92635 -0.00003 0.00000 -0.00004 -0.00004 1.92630 A31 1.87959 -0.00006 0.00004 -0.00066 -0.00062 1.87898 A32 1.89250 -0.00001 0.00000 0.00008 0.00008 1.89258 A33 1.90770 0.00005 0.00003 0.00039 0.00042 1.90812 A34 1.93712 -0.00008 0.00036 -0.00112 -0.00076 1.93637 A35 1.76959 0.00007 0.00038 -0.00085 -0.00048 1.76911 D1 0.96372 -0.00003 0.00007 -0.00106 -0.00098 0.96274 D2 3.13588 -0.00001 -0.00001 -0.00123 -0.00124 3.13464 D3 -1.09314 0.00005 0.00015 -0.00097 -0.00082 -1.09396 D4 -1.12861 -0.00004 0.00010 -0.00131 -0.00120 -1.12982 D5 1.04355 -0.00002 0.00002 -0.00148 -0.00146 1.04208 D6 3.09771 0.00004 0.00018 -0.00122 -0.00105 3.09666 D7 3.06421 -0.00005 0.00007 -0.00128 -0.00122 3.06299 D8 -1.04681 -0.00003 -0.00002 -0.00145 -0.00147 -1.04829 D9 1.00735 0.00004 0.00014 -0.00120 -0.00106 1.00629 D10 0.80858 -0.00002 0.00169 -0.00123 0.00045 0.80903 D11 -1.15406 -0.00004 0.00165 -0.00146 0.00019 -1.15387 D12 2.95299 0.00001 0.00171 -0.00086 0.00085 2.95384 D13 -1.34782 0.00004 0.00187 -0.00114 0.00073 -1.34709 D14 2.97272 0.00002 0.00184 -0.00137 0.00047 2.97319 D15 0.79659 0.00007 0.00189 -0.00076 0.00113 0.79772 D16 2.74624 0.00003 0.00171 -0.00095 0.00075 2.74700 D17 0.78361 0.00001 0.00167 -0.00118 0.00049 0.78410 D18 -1.39253 0.00005 0.00173 -0.00058 0.00115 -1.39138 D19 -1.12545 0.00001 0.00018 0.00038 0.00056 -1.12489 D20 3.07976 0.00004 0.00017 0.00105 0.00122 3.08098 D21 0.95954 0.00002 0.00012 0.00078 0.00091 0.96044 D22 1.01624 0.00001 0.00004 0.00030 0.00034 1.01658 D23 -1.06173 0.00005 0.00003 0.00097 0.00100 -1.06073 D24 3.10123 0.00003 -0.00002 0.00070 0.00068 3.10191 D25 -3.07136 -0.00006 0.00008 -0.00005 0.00003 -3.07133 D26 1.13384 -0.00002 0.00007 0.00062 0.00069 1.13454 D27 -0.98638 -0.00005 0.00002 0.00035 0.00037 -0.98600 D28 -3.09159 -0.00008 -0.00095 -0.00446 -0.00541 -3.09700 D29 1.16405 -0.00010 -0.00089 -0.00456 -0.00545 1.15860 D30 -1.03880 -0.00012 -0.00099 -0.00426 -0.00525 -1.04405 D31 0.69989 -0.00004 0.00008 -0.00208 -0.00200 0.69789 D32 -2.72780 -0.00005 0.00011 -0.00300 -0.00289 -2.73069 D33 2.83286 -0.00004 0.00013 -0.00203 -0.00190 2.83096 D34 -0.59483 -0.00005 0.00017 -0.00295 -0.00279 -0.59762 D35 -1.44187 0.00004 0.00010 -0.00110 -0.00100 -1.44288 D36 1.41362 0.00004 0.00013 -0.00202 -0.00189 1.41173 D37 0.80626 0.00005 -0.00023 0.00447 0.00424 0.81050 D38 -1.26602 0.00004 -0.00019 0.00428 0.00409 -1.26193 D39 2.92574 0.00003 -0.00021 0.00419 0.00399 2.92973 D40 -2.62262 0.00003 -0.00020 0.00347 0.00327 -2.61935 D41 1.58829 0.00002 -0.00016 0.00327 0.00312 1.59141 D42 -0.50314 0.00001 -0.00017 0.00319 0.00302 -0.50012 D43 1.85341 0.00013 0.00091 0.02295 0.02387 1.87727 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.027795 0.001800 NO RMS Displacement 0.004654 0.001200 NO Predicted change in Energy=-4.202019D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.616215 -1.642289 -1.539752 2 6 0 1.664646 -1.540620 -0.455873 3 1 0 1.326320 -2.471897 -0.003383 4 1 0 2.701598 -1.371097 -0.168479 5 6 0 0.784238 -0.387835 0.015946 6 6 0 -0.651025 -0.597786 -0.500232 7 1 0 -0.918326 -1.641706 -0.302581 8 1 0 -0.603991 -0.510258 -1.596262 9 6 0 -1.723107 0.277888 0.044925 10 1 0 -1.507614 1.323765 0.205980 11 6 0 -3.136945 -0.174037 0.016675 12 1 0 -3.236039 -1.205064 0.368708 13 1 0 -3.550742 -0.156370 -1.002079 14 1 0 -3.777443 0.459499 0.629875 15 6 0 0.840803 -0.247897 1.530109 16 1 0 0.417450 -1.136389 1.998989 17 1 0 0.263118 0.610406 1.867466 18 1 0 1.874052 -0.141136 1.863215 19 8 0 1.421495 0.729824 -0.628801 20 8 0 0.784558 1.953551 -0.273672 21 1 0 1.440385 2.345999 0.310496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089715 0.000000 3 H 1.769949 1.089261 0.000000 4 H 1.769744 1.089313 1.769296 0.000000 5 C 2.164726 1.525334 2.153495 2.162657 0.000000 6 C 2.704065 2.500647 2.769304 3.456610 1.539642 7 H 2.820371 2.589490 2.411881 3.632501 2.138311 8 H 2.492790 2.740228 3.179842 3.702233 2.131052 9 C 4.165256 3.877453 4.106416 4.726807 2.594380 10 H 4.647942 4.325042 4.741526 5.011982 2.866753 11 C 5.212558 5.014591 5.020089 5.962870 3.927007 12 H 5.232376 4.980888 4.749573 5.964199 4.117637 13 H 5.403193 5.423538 5.490427 6.423567 4.458924 14 H 6.181937 5.898785 5.919670 6.779855 4.680152 15 C 3.459717 2.508779 2.744722 2.758503 1.521668 16 H 3.770367 2.783028 2.572765 3.157584 2.151123 17 H 4.302865 3.462527 3.759131 3.744010 2.167067 18 H 3.728287 2.716721 3.035892 2.515038 2.158925 19 O 2.548464 2.289965 3.263621 2.502884 1.439082 20 O 3.901881 3.607905 4.466671 3.839191 2.359230 21 H 4.400089 3.967798 4.829457 3.954349 2.826860 6 7 8 9 10 6 C 0.000000 7 H 1.095575 0.000000 8 H 1.100526 1.747168 0.000000 9 C 1.487737 2.110278 2.137076 0.000000 10 H 2.219198 3.065928 2.725482 1.079924 0.000000 11 C 2.574210 2.679225 3.021667 1.484578 2.221254 12 H 2.793947 2.452158 3.357312 2.143116 3.067395 13 H 2.975745 3.102441 3.026819 2.150592 2.797245 14 H 3.488479 3.668663 3.995863 2.143699 2.465516 15 C 2.543670 2.897583 3.454050 3.009294 3.120657 16 H 2.770891 2.708665 3.789619 3.224985 3.601821 17 H 2.810939 3.343190 3.742349 2.716121 2.530792 18 H 3.488613 3.839239 4.271408 4.052321 4.040795 19 O 2.464634 3.347438 2.564445 3.247565 3.103112 20 O 2.936247 3.978256 3.122125 3.032777 2.425025 21 H 3.700966 4.673454 3.996674 3.788838 3.121952 11 12 13 14 15 11 C 0.000000 12 H 1.093966 0.000000 13 H 1.099727 1.754381 0.000000 14 H 1.089780 1.769773 1.758966 0.000000 15 C 4.256573 4.345764 5.070110 4.758049 0.000000 16 H 4.182035 4.001315 5.070838 4.692384 1.090181 17 H 3.949836 4.217382 4.834021 4.228539 1.088216 18 H 5.340494 5.429413 6.135025 5.815607 1.090853 19 O 4.691800 5.141152 5.064368 5.355960 2.440089 20 O 4.470919 5.153125 4.876184 4.884715 2.846605 21 H 5.233437 5.872170 5.735508 5.557573 2.928353 16 17 18 19 20 16 H 0.000000 17 H 1.758525 0.000000 18 H 1.769365 1.777622 0.000000 19 O 3.375817 2.754532 2.678343 0.000000 20 O 3.853243 2.580777 3.184492 1.424540 0.000000 21 H 4.003053 2.611972 2.963924 1.869400 0.961965 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 1.614930 -1.629511 -1.536893 2 6 0 1.654794 -1.542028 -0.451427 3 1 0 1.307917 -2.477258 -0.013808 4 1 0 2.690155 -1.381640 -0.153259 5 6 0 0.776382 -0.390808 0.027872 6 6 0 -0.655561 -0.586596 -0.502887 7 1 0 -0.929857 -1.631556 -0.320937 8 1 0 -0.598892 -0.485243 -1.597269 9 6 0 -1.727672 0.287601 0.044577 10 1 0 -1.508179 1.330181 0.220886 11 6 0 -3.143522 -0.156519 -0.001252 12 1 0 -3.250848 -1.191450 0.336625 13 1 0 -3.548668 -0.123600 -1.023100 14 1 0 -3.785882 0.472432 0.614715 15 6 0 0.820968 -0.270630 1.544131 16 1 0 0.389151 -1.162844 1.997984 17 1 0 0.244883 0.586280 1.887707 18 1 0 1.851922 -0.173566 1.887167 19 8 0 1.424742 0.731691 -0.597093 20 8 0 0.791132 1.954072 -0.231530 21 1 0 1.444042 2.335546 0.363081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6749408 1.3756008 1.1500080 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 412.4498887513 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 = 412.4369213800 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p18-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001032 -0.000049 -0.000899 Ang= -0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.792360865 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004206 -0.000001596 0.000044417 2 6 0.000011058 0.000022188 -0.000001211 3 1 0.000026838 0.000056966 -0.000016346 4 1 -0.000028604 -0.000020832 -0.000016837 5 6 -0.000018766 -0.000026277 0.000066820 6 6 -0.000034615 0.000051473 -0.000076438 7 1 0.000004756 0.000062055 0.000001194 8 1 -0.000034272 -0.000035850 0.000041743 9 6 -0.000074552 -0.000000086 -0.000051588 10 1 0.000004530 -0.000087933 0.000057724 11 6 -0.000013552 0.000056320 -0.000028302 12 1 0.000007785 0.000043096 0.000009621 13 1 0.000048663 -0.000042073 0.000047909 14 1 0.000029149 -0.000027394 -0.000044926 15 6 0.000054718 0.000035864 0.000026632 16 1 0.000004626 0.000027154 -0.000029201 17 1 0.000071508 -0.000042811 -0.000034582 18 1 -0.000062426 -0.000002834 -0.000026977 19 8 0.000052701 -0.000064748 0.000024817 20 8 0.000099857 0.000145626 0.000125482 21 1 -0.000153610 -0.000148307 -0.000119950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153610 RMS 0.000056490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238229 RMS 0.000042544 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= -3.35D-06 DEPred=-4.20D-06 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 1.0292D+00 8.4696D-02 Trust test= 7.98D-01 RLast= 2.82D-02 DXMaxT set to 6.12D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00268 0.00320 0.00365 0.00614 0.00747 Eigenvalues --- 0.00810 0.00936 0.01399 0.03725 0.04657 Eigenvalues --- 0.05355 0.05544 0.05558 0.05640 0.05705 Eigenvalues --- 0.05879 0.07076 0.07199 0.07582 0.10232 Eigenvalues --- 0.13393 0.15084 0.15388 0.15910 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16016 Eigenvalues --- 0.16043 0.16131 0.16460 0.17944 0.22121 Eigenvalues --- 0.23883 0.26200 0.27996 0.29220 0.30477 Eigenvalues --- 0.32764 0.32923 0.32952 0.33383 0.33593 Eigenvalues --- 0.33746 0.34071 0.34096 0.34155 0.34223 Eigenvalues --- 0.34244 0.34408 0.35041 0.36038 0.36874 Eigenvalues --- 0.44462 0.55067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.81776035D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83645 0.17080 0.01132 -0.01857 Iteration 1 RMS(Cart)= 0.00197758 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 -0.00004 -0.00004 0.00001 -0.00003 2.05924 R2 2.05840 -0.00006 -0.00006 -0.00001 -0.00007 2.05834 R3 2.05850 -0.00003 -0.00004 0.00004 0.00000 2.05850 R4 2.88246 -0.00004 0.00015 -0.00036 -0.00021 2.88225 R5 2.90950 0.00007 0.00015 0.00006 0.00021 2.90972 R6 2.87554 -0.00006 0.00004 -0.00008 -0.00004 2.87550 R7 2.71947 -0.00007 -0.00016 0.00017 0.00002 2.71949 R8 2.07034 -0.00006 -0.00006 0.00001 -0.00005 2.07029 R9 2.07969 -0.00005 -0.00006 0.00005 0.00000 2.07969 R10 2.81142 -0.00004 0.00004 -0.00010 -0.00007 2.81135 R11 2.04076 -0.00008 -0.00003 -0.00008 -0.00011 2.04065 R12 2.80545 -0.00008 0.00001 -0.00013 -0.00013 2.80532 R13 2.06730 -0.00004 -0.00006 0.00007 0.00002 2.06731 R14 2.07818 -0.00006 -0.00005 -0.00002 -0.00006 2.07812 R15 2.05939 -0.00006 -0.00004 -0.00003 -0.00007 2.05932 R16 2.06014 -0.00004 -0.00005 0.00005 -0.00001 2.06014 R17 2.05643 -0.00008 -0.00006 -0.00003 -0.00008 2.05635 R18 2.06141 -0.00007 -0.00005 -0.00001 -0.00006 2.06135 R19 2.69199 0.00002 -0.00023 0.00016 -0.00007 2.69192 R20 1.81785 -0.00024 -0.00015 0.00002 -0.00013 1.81772 A1 1.89612 0.00000 -0.00005 0.00011 0.00006 1.89618 A2 1.89573 -0.00001 -0.00003 -0.00003 -0.00006 1.89567 A3 1.93106 0.00001 0.00002 0.00001 0.00003 1.93109 A4 1.89560 -0.00001 -0.00005 0.00001 -0.00004 1.89556 A5 1.91598 -0.00001 0.00004 -0.00008 -0.00005 1.91594 A6 1.92861 0.00002 0.00008 -0.00001 0.00006 1.92867 A7 1.90848 -0.00001 0.00008 -0.00008 -0.00001 1.90847 A8 1.93461 -0.00002 0.00006 -0.00027 -0.00022 1.93440 A9 1.76479 0.00001 0.00000 -0.00012 -0.00012 1.76468 A10 1.96146 0.00006 0.00001 0.00040 0.00041 1.96186 A11 1.94819 0.00000 -0.00005 0.00019 0.00014 1.94833 A12 1.93685 -0.00004 -0.00009 -0.00018 -0.00027 1.93658 A13 1.87223 -0.00002 0.00002 -0.00011 -0.00009 1.87214 A14 1.85793 -0.00001 0.00001 0.00009 0.00010 1.85803 A15 2.05855 0.00009 0.00017 0.00017 0.00034 2.05890 A16 1.83992 0.00000 -0.00005 -0.00015 -0.00021 1.83971 A17 1.89538 -0.00004 -0.00007 -0.00014 -0.00021 1.89517 A18 1.92722 -0.00003 -0.00009 0.00011 0.00001 1.92723 A19 2.07247 0.00001 0.00002 -0.00002 0.00001 2.07247 A20 2.09454 -0.00004 0.00007 -0.00027 -0.00020 2.09434 A21 2.08024 0.00003 -0.00005 0.00024 0.00020 2.08044 A22 1.94662 -0.00002 -0.00003 -0.00006 -0.00009 1.94653 A23 1.95097 -0.00001 -0.00004 0.00002 -0.00001 1.95096 A24 1.95201 0.00002 0.00009 -0.00003 0.00006 1.95208 A25 1.85371 0.00000 0.00000 -0.00012 -0.00012 1.85360 A26 1.88977 0.00000 0.00000 -0.00003 -0.00003 1.88974 A27 1.86582 0.00002 -0.00003 0.00022 0.00019 1.86601 A28 1.91621 -0.00001 -0.00006 0.00015 0.00010 1.91631 A29 1.94044 -0.00001 0.00008 -0.00013 -0.00005 1.94039 A30 1.92630 -0.00001 0.00001 -0.00008 -0.00007 1.92624 A31 1.87898 0.00002 0.00007 -0.00012 -0.00005 1.87893 A32 1.89258 0.00001 -0.00002 0.00011 0.00009 1.89266 A33 1.90812 0.00000 -0.00008 0.00007 -0.00001 1.90811 A34 1.93637 -0.00010 0.00005 -0.00013 -0.00008 1.93629 A35 1.76911 -0.00008 0.00019 -0.00025 -0.00006 1.76905 D1 0.96274 -0.00002 0.00003 -0.00140 -0.00137 0.96137 D2 3.13464 0.00003 0.00014 -0.00114 -0.00100 3.13364 D3 -1.09396 -0.00002 0.00006 -0.00153 -0.00146 -1.09543 D4 -1.12982 -0.00002 0.00007 -0.00149 -0.00143 -1.13124 D5 1.04208 0.00003 0.00017 -0.00123 -0.00106 1.04103 D6 3.09666 -0.00002 0.00010 -0.00162 -0.00152 3.09514 D7 3.06299 -0.00002 0.00006 -0.00145 -0.00138 3.06161 D8 -1.04829 0.00003 0.00017 -0.00118 -0.00102 -1.04930 D9 1.00629 -0.00002 0.00009 -0.00157 -0.00148 1.00481 D10 0.80903 0.00000 0.00079 -0.00099 -0.00020 0.80883 D11 -1.15387 0.00001 0.00084 -0.00081 0.00003 -1.15384 D12 2.95384 0.00000 0.00083 -0.00115 -0.00032 2.95353 D13 -1.34709 0.00000 0.00066 -0.00086 -0.00020 -1.34730 D14 2.97319 0.00001 0.00070 -0.00068 0.00003 2.97322 D15 0.79772 -0.00001 0.00070 -0.00102 -0.00032 0.79740 D16 2.74700 0.00000 0.00081 -0.00108 -0.00027 2.74673 D17 0.78410 0.00001 0.00085 -0.00089 -0.00004 0.78406 D18 -1.39138 0.00000 0.00085 -0.00123 -0.00039 -1.39176 D19 -1.12489 -0.00002 -0.00022 -0.00173 -0.00195 -1.12683 D20 3.08098 -0.00003 -0.00032 -0.00160 -0.00192 3.07907 D21 0.96044 -0.00001 -0.00028 -0.00154 -0.00182 0.95862 D22 1.01658 -0.00001 -0.00007 -0.00175 -0.00182 1.01476 D23 -1.06073 -0.00002 -0.00017 -0.00162 -0.00179 -1.06252 D24 3.10191 0.00000 -0.00013 -0.00156 -0.00169 3.10022 D25 -3.07133 0.00001 -0.00020 -0.00133 -0.00153 -3.07287 D26 1.13454 -0.00001 -0.00030 -0.00120 -0.00150 1.13303 D27 -0.98600 0.00001 -0.00026 -0.00115 -0.00141 -0.98741 D28 -3.09700 0.00000 0.00041 -0.00177 -0.00136 -3.09835 D29 1.15860 0.00001 0.00034 -0.00169 -0.00134 1.15726 D30 -1.04405 -0.00004 0.00044 -0.00222 -0.00178 -1.04583 D31 0.69789 -0.00001 0.00017 -0.00216 -0.00199 0.69590 D32 -2.73069 -0.00001 0.00035 -0.00228 -0.00193 -2.73262 D33 2.83096 0.00000 0.00026 -0.00230 -0.00204 2.82892 D34 -0.59762 0.00000 0.00044 -0.00242 -0.00198 -0.59959 D35 -1.44288 -0.00004 0.00010 -0.00251 -0.00240 -1.44528 D36 1.41173 -0.00004 0.00028 -0.00262 -0.00234 1.40939 D37 0.81050 0.00002 -0.00064 0.00417 0.00354 0.81404 D38 -1.26193 0.00004 -0.00060 0.00435 0.00376 -1.25817 D39 2.92973 0.00002 -0.00059 0.00407 0.00348 2.93321 D40 -2.61935 0.00002 -0.00044 0.00401 0.00357 -2.61578 D41 1.59141 0.00004 -0.00041 0.00419 0.00379 1.59519 D42 -0.50012 0.00002 -0.00040 0.00391 0.00351 -0.49661 D43 1.87727 -0.00007 -0.00530 -0.00088 -0.00618 1.87109 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.006970 0.001800 NO RMS Displacement 0.001978 0.001200 NO Predicted change in Energy=-8.550198D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.614496 -1.643132 -1.539829 2 6 0 1.664457 -1.540517 -0.456121 3 1 0 1.327111 -2.471461 -0.002303 4 1 0 2.701791 -1.370465 -0.170429 5 6 0 0.784423 -0.387710 0.015985 6 6 0 -0.651183 -0.597574 -0.499610 7 1 0 -0.918324 -1.641507 -0.301947 8 1 0 -0.604707 -0.510154 -1.595670 9 6 0 -1.723343 0.277689 0.045959 10 1 0 -1.507536 1.323147 0.208905 11 6 0 -3.137208 -0.173798 0.015605 12 1 0 -3.237274 -1.204181 0.369271 13 1 0 -3.548814 -0.158000 -1.004030 14 1 0 -3.778775 0.460941 0.626376 15 6 0 0.842261 -0.247633 1.530068 16 1 0 0.417520 -1.135182 1.999471 17 1 0 0.266448 0.611802 1.867602 18 1 0 1.875918 -0.142697 1.862381 19 8 0 1.421706 0.729778 -0.629051 20 8 0 0.783982 1.953401 -0.275128 21 1 0 1.436697 2.343802 0.313764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089701 0.000000 3 H 1.769944 1.089224 0.000000 4 H 1.769693 1.089312 1.769238 0.000000 5 C 2.164639 1.525224 2.153337 2.162604 0.000000 6 C 2.703433 2.500644 2.769912 3.456611 1.539756 7 H 2.819137 2.589348 2.412589 3.632629 2.138326 8 H 2.492312 2.740314 3.180796 3.701942 2.131222 9 C 4.164786 3.877518 4.106753 4.727055 2.594715 10 H 4.648007 4.324855 4.741190 5.011774 2.866588 11 C 5.211239 5.014621 5.020928 5.963265 3.927461 12 H 5.232304 4.982103 4.751597 5.965854 4.118918 13 H 5.399302 5.421231 5.489098 6.421450 4.457593 14 H 6.181176 5.899695 5.921510 6.781348 4.681406 15 C 3.459484 2.508486 2.743839 2.758676 1.521648 16 H 3.770598 2.783717 2.572955 3.159386 2.151174 17 H 4.302621 3.462166 3.758731 3.743507 2.166981 18 H 3.727557 2.715524 3.033377 2.514318 2.158835 19 O 2.548997 2.289775 3.263386 2.501993 1.439090 20 O 3.901829 3.607694 4.466410 3.838885 2.359141 21 H 4.400348 3.966426 4.826869 3.953566 2.824056 6 7 8 9 10 6 C 0.000000 7 H 1.095550 0.000000 8 H 1.100523 1.747008 0.000000 9 C 1.487702 2.110073 2.137051 0.000000 10 H 2.219122 3.065504 2.726277 1.079865 0.000000 11 C 2.573976 2.679264 3.020415 1.484512 2.221271 12 H 2.794779 2.453429 3.357540 2.143001 3.066773 13 H 2.973874 3.100514 3.023543 2.150498 2.798540 14 H 3.488571 3.669367 3.994399 2.143657 2.464997 15 C 2.544097 2.898073 3.454399 3.010128 3.119995 16 H 2.770659 2.708758 3.789544 3.224238 3.599354 17 H 2.812175 3.344851 3.743254 2.718324 2.530673 18 H 3.488862 3.839080 4.271609 4.053492 4.041095 19 O 2.464851 3.347496 2.564787 3.248286 3.103984 20 O 2.935569 3.977679 3.121120 3.032785 2.425399 21 H 3.697636 4.669894 3.994789 3.785023 3.117890 11 12 13 14 15 11 C 0.000000 12 H 1.093975 0.000000 13 H 1.099693 1.754283 0.000000 14 H 1.089745 1.769734 1.759033 0.000000 15 C 4.258547 4.347992 5.070624 4.761587 0.000000 16 H 4.182830 4.002477 5.070276 4.694879 1.090178 17 H 3.953724 4.221238 4.836847 4.234056 1.088172 18 H 5.342563 5.431469 6.135492 5.819591 1.090821 19 O 4.692092 5.142270 5.063085 5.356620 2.439853 20 O 4.470485 5.153258 4.874672 4.884557 2.847223 21 H 5.229514 5.868327 5.731571 5.553741 2.923745 16 17 18 19 20 16 H 0.000000 17 H 1.758455 0.000000 18 H 1.769391 1.777552 0.000000 19 O 3.375736 2.753510 2.678574 0.000000 20 O 3.853238 2.580508 3.186675 1.424502 0.000000 21 H 3.997957 2.604557 2.962062 1.869278 0.961896 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 1.613219 -1.629776 -1.537443 2 6 0 1.654814 -1.541536 -0.452117 3 1 0 1.309189 -2.476604 -0.013254 4 1 0 2.690600 -1.380437 -0.155815 5 6 0 0.776631 -0.390566 0.027850 6 6 0 -0.655724 -0.586477 -0.502080 7 1 0 -0.929607 -1.631539 -0.320249 8 1 0 -0.599850 -0.485023 -1.596492 9 6 0 -1.727992 0.286986 0.046154 10 1 0 -1.508383 1.329135 0.224492 11 6 0 -3.143766 -0.156954 -0.001572 12 1 0 -3.251792 -1.191339 0.337778 13 1 0 -3.546931 -0.125808 -1.024222 14 1 0 -3.787178 0.472994 0.612211 15 6 0 0.822765 -0.270513 1.544053 16 1 0 0.389834 -1.161954 1.998357 17 1 0 0.248445 0.587337 1.888101 18 1 0 1.854172 -0.175113 1.886090 19 8 0 1.424662 0.732010 -0.597336 20 8 0 0.790092 1.954111 -0.232646 21 1 0 1.439880 2.333522 0.366576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6752541 1.3753769 1.1499632 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 412.4528763492 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 = 412.4399057773 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p18-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000141 -0.000114 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -386.792362157 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003985 -0.000006319 0.000036220 2 6 0.000029171 -0.000024675 -0.000028912 3 1 0.000020247 0.000027319 -0.000013643 4 1 -0.000030987 -0.000015248 -0.000009685 5 6 -0.000031202 -0.000019866 0.000009501 6 6 0.000022226 0.000040400 -0.000035235 7 1 0.000011414 0.000026350 0.000004705 8 1 -0.000023755 -0.000019255 0.000040877 9 6 -0.000024430 0.000024797 -0.000044100 10 1 -0.000000805 -0.000055100 0.000061787 11 6 -0.000025052 0.000039740 -0.000016252 12 1 0.000000643 0.000028070 0.000011035 13 1 0.000040468 -0.000036668 0.000032357 14 1 0.000023916 -0.000024089 -0.000039291 15 6 0.000003418 0.000016434 0.000012230 16 1 0.000008134 0.000031718 -0.000023794 17 1 0.000033691 -0.000022805 -0.000007361 18 1 -0.000046195 -0.000000063 -0.000020277 19 8 -0.000007464 -0.000047475 0.000021783 20 8 0.000096439 0.000096175 0.000096644 21 1 -0.000103864 -0.000059441 -0.000088588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103864 RMS 0.000038598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149016 RMS 0.000026035 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= -1.29D-06 DEPred=-8.55D-07 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 1.0292D+00 4.1778D-02 Trust test= 1.51D+00 RLast= 1.39D-02 DXMaxT set to 6.12D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00155 0.00299 0.00339 0.00406 0.00801 Eigenvalues --- 0.00810 0.00943 0.01489 0.03714 0.04607 Eigenvalues --- 0.05354 0.05539 0.05546 0.05639 0.05703 Eigenvalues --- 0.06002 0.07068 0.07162 0.07643 0.10212 Eigenvalues --- 0.13401 0.15311 0.15566 0.15942 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16016 Eigenvalues --- 0.16073 0.16156 0.16560 0.17976 0.22112 Eigenvalues --- 0.23476 0.26703 0.29054 0.30169 0.30395 Eigenvalues --- 0.32722 0.32937 0.32999 0.33358 0.33607 Eigenvalues --- 0.33742 0.34064 0.34082 0.34163 0.34222 Eigenvalues --- 0.34246 0.34672 0.35000 0.35704 0.36410 Eigenvalues --- 0.46113 0.52876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.19315764D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.51785 -1.34818 -0.17621 -0.00670 0.01323 Iteration 1 RMS(Cart)= 0.00532829 RMS(Int)= 0.00001686 Iteration 2 RMS(Cart)= 0.00002667 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05924 -0.00004 0.00000 -0.00007 -0.00007 2.05917 R2 2.05834 -0.00004 -0.00005 -0.00007 -0.00012 2.05822 R3 2.05850 -0.00003 0.00004 -0.00008 -0.00004 2.05846 R4 2.88225 0.00003 -0.00046 0.00039 -0.00007 2.88219 R5 2.90972 -0.00003 0.00018 -0.00032 -0.00014 2.90958 R6 2.87550 -0.00004 -0.00008 0.00002 -0.00006 2.87544 R7 2.71949 -0.00003 0.00017 -0.00016 0.00001 2.71950 R8 2.07029 -0.00003 -0.00001 0.00002 0.00001 2.07030 R9 2.07969 -0.00004 0.00006 -0.00011 -0.00005 2.07963 R10 2.81135 -0.00002 -0.00013 -0.00004 -0.00017 2.81118 R11 2.04065 -0.00004 -0.00013 -0.00007 -0.00019 2.04045 R12 2.80532 -0.00004 -0.00019 -0.00004 -0.00023 2.80509 R13 2.06731 -0.00002 0.00009 0.00004 0.00013 2.06744 R14 2.07812 -0.00005 -0.00005 -0.00012 -0.00017 2.07795 R15 2.05932 -0.00005 -0.00006 -0.00018 -0.00024 2.05908 R16 2.06014 -0.00004 0.00005 -0.00012 -0.00007 2.06007 R17 2.05635 -0.00004 -0.00006 0.00001 -0.00005 2.05629 R18 2.06135 -0.00005 -0.00004 -0.00015 -0.00018 2.06117 R19 2.69192 0.00004 0.00008 -0.00015 -0.00006 2.69186 R20 1.81772 -0.00015 -0.00004 -0.00020 -0.00024 1.81748 A1 1.89618 -0.00001 0.00014 -0.00008 0.00006 1.89623 A2 1.89567 -0.00001 -0.00007 -0.00011 -0.00018 1.89549 A3 1.93109 0.00001 0.00003 0.00023 0.00026 1.93135 A4 1.89556 -0.00001 -0.00001 -0.00019 -0.00020 1.89536 A5 1.91594 0.00001 -0.00010 0.00007 -0.00003 1.91591 A6 1.92867 0.00001 0.00002 0.00006 0.00008 1.92875 A7 1.90847 -0.00001 -0.00007 0.00024 0.00018 1.90865 A8 1.93440 0.00001 -0.00038 0.00042 0.00005 1.93444 A9 1.76468 0.00000 -0.00015 0.00030 0.00015 1.76482 A10 1.96186 0.00001 0.00061 -0.00014 0.00047 1.96234 A11 1.94833 0.00001 0.00023 -0.00025 -0.00002 1.94832 A12 1.93658 -0.00002 -0.00033 -0.00052 -0.00085 1.93572 A13 1.87214 -0.00002 -0.00013 -0.00011 -0.00025 1.87190 A14 1.85803 0.00000 0.00013 0.00008 0.00021 1.85824 A15 2.05890 0.00005 0.00034 0.00029 0.00063 2.05952 A16 1.83971 0.00000 -0.00026 -0.00021 -0.00048 1.83923 A17 1.89517 -0.00002 -0.00023 -0.00001 -0.00024 1.89493 A18 1.92723 -0.00002 0.00010 -0.00009 0.00000 1.92723 A19 2.07247 0.00003 -0.00002 0.00037 0.00035 2.07282 A20 2.09434 -0.00005 -0.00036 -0.00052 -0.00088 2.09346 A21 2.08044 0.00003 0.00035 0.00039 0.00073 2.08117 A22 1.94653 -0.00001 -0.00011 -0.00010 -0.00021 1.94632 A23 1.95096 -0.00002 0.00002 -0.00016 -0.00014 1.95082 A24 1.95208 0.00001 0.00001 0.00026 0.00027 1.95235 A25 1.85360 0.00000 -0.00019 -0.00027 -0.00046 1.85314 A26 1.88974 0.00000 -0.00004 -0.00009 -0.00013 1.88961 A27 1.86601 0.00001 0.00032 0.00035 0.00066 1.86668 A28 1.91631 -0.00001 0.00021 0.00008 0.00029 1.91660 A29 1.94039 0.00001 -0.00015 0.00023 0.00009 1.94047 A30 1.92624 -0.00001 -0.00011 -0.00015 -0.00026 1.92598 A31 1.87893 0.00000 -0.00016 -0.00017 -0.00033 1.87860 A32 1.89266 0.00001 0.00015 0.00013 0.00028 1.89294 A33 1.90811 -0.00001 0.00006 -0.00013 -0.00007 1.90804 A34 1.93629 0.00002 -0.00019 -0.00006 -0.00025 1.93603 A35 1.76905 0.00001 -0.00024 0.00048 0.00024 1.76929 D1 0.96137 0.00000 -0.00215 -0.00166 -0.00381 0.95756 D2 3.13364 0.00001 -0.00168 -0.00137 -0.00306 3.13059 D3 -1.09543 -0.00001 -0.00231 -0.00163 -0.00394 -1.09937 D4 -1.13124 0.00000 -0.00228 -0.00175 -0.00403 -1.13527 D5 1.04103 0.00000 -0.00181 -0.00146 -0.00327 1.03775 D6 3.09514 -0.00001 -0.00243 -0.00172 -0.00416 3.09099 D7 3.06161 0.00000 -0.00221 -0.00161 -0.00382 3.05780 D8 -1.04930 0.00001 -0.00174 -0.00132 -0.00306 -1.05236 D9 1.00481 -0.00001 -0.00236 -0.00158 -0.00394 1.00087 D10 0.80883 0.00000 -0.00081 -0.00186 -0.00267 0.80616 D11 -1.15384 0.00001 -0.00050 -0.00161 -0.00211 -1.15595 D12 2.95353 0.00000 -0.00099 -0.00176 -0.00275 2.95078 D13 -1.34730 -0.00001 -0.00070 -0.00249 -0.00319 -1.35049 D14 2.97322 -0.00001 -0.00039 -0.00224 -0.00263 2.97059 D15 0.79740 -0.00001 -0.00088 -0.00239 -0.00327 0.79413 D16 2.74673 0.00000 -0.00091 -0.00150 -0.00240 2.74432 D17 0.78406 0.00001 -0.00060 -0.00124 -0.00184 0.78222 D18 -1.39176 0.00000 -0.00109 -0.00140 -0.00248 -1.39425 D19 -1.12683 0.00000 -0.00277 -0.00180 -0.00457 -1.13140 D20 3.07907 -0.00001 -0.00261 -0.00178 -0.00440 3.07467 D21 0.95862 0.00000 -0.00252 -0.00168 -0.00420 0.95443 D22 1.01476 0.00000 -0.00269 -0.00127 -0.00396 1.01080 D23 -1.06252 -0.00001 -0.00254 -0.00126 -0.00380 -1.06632 D24 3.10022 0.00000 -0.00244 -0.00115 -0.00359 3.09662 D25 -3.07287 0.00000 -0.00218 -0.00211 -0.00429 -3.07716 D26 1.13303 -0.00001 -0.00203 -0.00210 -0.00413 1.12891 D27 -0.98741 0.00000 -0.00193 -0.00199 -0.00392 -0.99134 D28 -3.09835 0.00000 -0.00266 -0.00093 -0.00359 -3.10194 D29 1.15726 0.00000 -0.00259 -0.00127 -0.00386 1.15339 D30 -1.04583 0.00000 -0.00331 -0.00050 -0.00381 -1.04964 D31 0.69590 -0.00001 -0.00325 -0.00466 -0.00791 0.68799 D32 -2.73262 -0.00001 -0.00333 -0.00367 -0.00700 -2.73962 D33 2.82892 -0.00001 -0.00338 -0.00461 -0.00798 2.82094 D34 -0.59959 -0.00001 -0.00346 -0.00362 -0.00708 -0.60667 D35 -1.44528 -0.00003 -0.00377 -0.00492 -0.00869 -1.45397 D36 1.40939 -0.00002 -0.00386 -0.00393 -0.00779 1.40160 D37 0.81404 0.00002 0.00604 0.00649 0.01253 0.82657 D38 -1.25817 0.00003 0.00634 0.00701 0.01335 -1.24483 D39 2.93321 0.00002 0.00592 0.00649 0.01241 2.94562 D40 -2.61578 0.00002 0.00590 0.00748 0.01338 -2.60240 D41 1.59519 0.00004 0.00620 0.00799 0.01419 1.60938 D42 -0.49661 0.00002 0.00577 0.00748 0.01325 -0.48336 D43 1.87109 0.00000 -0.00433 0.00228 -0.00205 1.86905 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.028142 0.001800 NO RMS Displacement 0.005327 0.001200 NO Predicted change in Energy=-1.414696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.609913 -1.646000 -1.540016 2 6 0 1.663820 -1.540888 -0.456772 3 1 0 1.329075 -2.471038 0.000438 4 1 0 2.702129 -1.369544 -0.175506 5 6 0 0.784774 -0.387792 0.016349 6 6 0 -0.651444 -0.596736 -0.497693 7 1 0 -0.917722 -1.641323 -0.302307 8 1 0 -0.606716 -0.507010 -1.593611 9 6 0 -1.723667 0.276175 0.051264 10 1 0 -1.506637 1.319734 0.223797 11 6 0 -3.137736 -0.173623 0.012547 12 1 0 -3.241463 -1.202470 0.369819 13 1 0 -3.541508 -0.162294 -1.010180 14 1 0 -3.783029 0.464146 0.615967 15 6 0 0.844971 -0.247205 1.530263 16 1 0 0.416635 -1.132333 2.000880 17 1 0 0.273510 0.614981 1.868084 18 1 0 1.879455 -0.146642 1.861032 19 8 0 1.421857 0.729664 -0.628955 20 8 0 0.781716 1.952731 -0.277616 21 1 0 1.431714 2.344017 0.313486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089666 0.000000 3 H 1.769903 1.089162 0.000000 4 H 1.769535 1.089291 1.769045 0.000000 5 C 2.164766 1.525187 2.153236 2.162613 0.000000 6 C 2.702060 2.500709 2.771930 3.456514 1.539682 7 H 2.814407 2.588109 2.414162 3.632254 2.138077 8 H 2.492713 2.741650 3.185229 3.701817 2.131298 9 C 4.164095 3.877485 4.107188 4.727313 2.595063 10 H 4.649678 4.324134 4.739315 5.010527 2.865179 11 C 5.207544 5.014441 5.023013 5.964027 3.928354 12 H 5.232594 4.985939 4.757681 5.970895 4.123012 13 H 5.386951 5.413153 5.483996 6.413824 4.452115 14 H 6.179385 5.902466 5.926870 6.785730 4.685101 15 C 3.459534 2.508473 2.742289 2.760132 1.521618 16 H 3.771699 2.786116 2.574188 3.164871 2.151332 17 H 4.302691 3.462036 3.758435 3.743366 2.166995 18 H 3.726641 2.713418 3.027795 2.513915 2.158549 19 O 2.551309 2.289891 3.263316 2.500278 1.439097 20 O 3.902618 3.607711 4.466166 3.838740 2.358913 21 H 4.403119 3.967324 4.826311 3.955199 2.823048 6 7 8 9 10 6 C 0.000000 7 H 1.095555 0.000000 8 H 1.100495 1.746671 0.000000 9 C 1.487612 2.109824 2.136954 0.000000 10 H 2.219181 3.064550 2.729437 1.079762 0.000000 11 C 2.573134 2.679876 3.016115 1.484388 2.221537 12 H 2.797801 2.458479 3.358663 2.142795 3.064712 13 H 2.967128 3.094004 3.012013 2.150224 2.803535 14 H 3.488916 3.672357 3.989278 2.143640 2.463288 15 C 2.544412 2.899821 3.454487 3.009861 3.113232 16 H 2.769571 2.710027 3.789280 3.219595 3.587427 17 H 2.814374 3.349707 3.743928 2.721092 2.523743 18 H 3.488784 3.839050 4.271472 4.054198 4.036882 19 O 2.464780 3.346925 2.564183 3.250027 3.106678 20 O 2.932944 3.975666 3.116073 3.032482 2.426656 21 H 3.693993 4.667117 3.990059 3.781688 3.113054 11 12 13 14 15 11 C 0.000000 12 H 1.094043 0.000000 13 H 1.099605 1.753964 0.000000 14 H 1.089618 1.769602 1.759293 0.000000 15 C 4.262726 4.354091 5.069739 4.770781 0.000000 16 H 4.184035 4.005866 5.066986 4.701480 1.090140 17 H 3.962513 4.231190 4.841789 4.248066 1.088143 18 H 5.346945 5.437122 6.134406 5.829835 1.090723 19 O 4.692264 5.145605 5.057263 5.358281 2.439117 20 O 4.468520 5.153682 4.868289 4.883776 2.848182 21 H 5.225796 5.866799 5.724213 5.551482 2.922198 16 17 18 19 20 16 H 0.000000 17 H 1.758189 0.000000 18 H 1.769459 1.777408 0.000000 19 O 3.375432 2.750828 2.679057 0.000000 20 O 3.852590 2.579123 3.191585 1.424469 0.000000 21 H 3.995334 2.597647 2.966269 1.869339 0.961772 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 1.608863 -1.631809 -1.538367 2 6 0 1.654734 -1.541132 -0.453450 3 1 0 1.312172 -2.475616 -0.011109 4 1 0 2.691570 -1.378322 -0.161871 5 6 0 0.777259 -0.390244 0.027892 6 6 0 -0.655812 -0.585751 -0.500032 7 1 0 -0.928374 -1.631553 -0.320452 8 1 0 -0.602065 -0.481901 -1.594297 9 6 0 -1.728328 0.284887 0.051954 10 1 0 -1.507909 1.325077 0.239852 11 6 0 -3.144083 -0.157773 -0.003688 12 1 0 -3.255301 -1.190713 0.339233 13 1 0 -3.539750 -0.131182 -1.029296 14 1 0 -3.791187 0.475044 0.602997 15 6 0 0.826197 -0.269761 1.543943 16 1 0 0.390148 -1.158967 1.999551 17 1 0 0.256033 0.590584 1.888581 18 1 0 1.858497 -0.178355 1.884060 19 8 0 1.424478 0.732581 -0.597707 20 8 0 0.787174 1.953914 -0.235352 21 1 0 1.434283 2.334400 0.365884 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6757326 1.3751552 1.1500035 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 412.4676609567 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 = 412.4546866050 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p18-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 -0.000264 -0.000243 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.792364113 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000013187 0.000004770 0.000013732 2 6 0.000043351 -0.000018686 -0.000030839 3 1 -0.000009536 -0.000010958 -0.000001640 4 1 -0.000020742 0.000003104 0.000012476 5 6 -0.000039569 0.000089376 0.000012482 6 6 0.000074842 -0.000038329 -0.000000626 7 1 -0.000009128 -0.000017094 0.000007514 8 1 -0.000021403 -0.000001114 0.000016325 9 6 0.000044976 0.000063302 -0.000039487 10 1 -0.000024519 -0.000014295 0.000051212 11 6 -0.000038693 0.000005328 0.000002591 12 1 -0.000006994 -0.000000744 0.000011773 13 1 0.000016450 -0.000018589 -0.000001478 14 1 0.000006353 -0.000009139 -0.000017738 15 6 -0.000061204 -0.000051260 0.000017348 16 1 0.000019759 0.000000978 -0.000009852 17 1 0.000014018 -0.000009984 -0.000005453 18 1 -0.000000599 0.000008158 0.000013053 19 8 0.000002817 -0.000032996 -0.000041350 20 8 0.000015741 0.000053373 0.000012933 21 1 0.000007266 -0.000005198 -0.000022973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089376 RMS 0.000028315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132815 RMS 0.000024100 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= -1.96D-06 DEPred=-1.41D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 1.0292D+00 1.2711D-01 Trust test= 1.38D+00 RLast= 4.24D-02 DXMaxT set to 6.12D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00094 0.00292 0.00335 0.00391 0.00748 Eigenvalues --- 0.00808 0.00945 0.01531 0.03719 0.04743 Eigenvalues --- 0.05364 0.05543 0.05555 0.05640 0.05722 Eigenvalues --- 0.06290 0.07065 0.07162 0.07734 0.10257 Eigenvalues --- 0.13408 0.15443 0.15544 0.15966 0.15999 Eigenvalues --- 0.16000 0.16000 0.16014 0.16021 0.16055 Eigenvalues --- 0.16090 0.16236 0.16744 0.18046 0.22018 Eigenvalues --- 0.23517 0.27080 0.29102 0.30249 0.30682 Eigenvalues --- 0.32766 0.32938 0.33129 0.33413 0.33645 Eigenvalues --- 0.33757 0.34079 0.34084 0.34166 0.34224 Eigenvalues --- 0.34267 0.34630 0.35082 0.35683 0.36474 Eigenvalues --- 0.45343 0.53670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.55766812D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44006 -0.40149 0.10067 -0.11808 -0.02116 Iteration 1 RMS(Cart)= 0.00395167 RMS(Int)= 0.00001059 Iteration 2 RMS(Cart)= 0.00001558 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 -0.00001 0.00005 -0.00007 -0.00002 2.05915 R2 2.05822 0.00001 0.00003 -0.00001 0.00002 2.05824 R3 2.05846 -0.00002 0.00006 -0.00007 -0.00001 2.05845 R4 2.88219 0.00002 -0.00010 0.00003 -0.00007 2.88212 R5 2.90958 -0.00005 -0.00011 -0.00012 -0.00023 2.90934 R6 2.87544 0.00001 0.00003 0.00002 0.00005 2.87549 R7 2.71950 0.00005 0.00014 0.00002 0.00017 2.71967 R8 2.07030 0.00002 0.00010 0.00004 0.00014 2.07044 R9 2.07963 -0.00002 0.00008 -0.00009 -0.00001 2.07963 R10 2.81118 0.00002 -0.00005 0.00002 -0.00003 2.81115 R11 2.04045 -0.00001 -0.00001 -0.00006 -0.00007 2.04038 R12 2.80509 0.00003 -0.00004 0.00005 0.00001 2.80509 R13 2.06744 0.00001 0.00016 0.00002 0.00018 2.06762 R14 2.07795 -0.00001 0.00002 -0.00007 -0.00005 2.07791 R15 2.05908 -0.00002 -0.00003 -0.00012 -0.00015 2.05893 R16 2.06007 -0.00001 0.00006 -0.00006 0.00000 2.06006 R17 2.05629 -0.00002 0.00008 -0.00012 -0.00005 2.05625 R18 2.06117 0.00000 0.00000 -0.00003 -0.00003 2.06114 R19 2.69186 0.00003 0.00014 0.00000 0.00014 2.69200 R20 1.81748 -0.00001 0.00012 -0.00014 -0.00002 1.81746 A1 1.89623 0.00000 0.00007 -0.00002 0.00005 1.89628 A2 1.89549 0.00002 -0.00008 0.00016 0.00008 1.89557 A3 1.93135 -0.00001 0.00013 -0.00008 0.00005 1.93140 A4 1.89536 0.00001 -0.00005 0.00002 -0.00003 1.89534 A5 1.91591 0.00000 -0.00005 -0.00004 -0.00009 1.91582 A6 1.92875 -0.00001 -0.00002 -0.00004 -0.00006 1.92869 A7 1.90865 -0.00001 0.00008 -0.00029 -0.00021 1.90844 A8 1.93444 0.00001 0.00003 -0.00021 -0.00019 1.93426 A9 1.76482 -0.00003 0.00009 -0.00032 -0.00023 1.76459 A10 1.96234 -0.00003 0.00020 0.00007 0.00027 1.96261 A11 1.94832 0.00002 -0.00001 0.00012 0.00011 1.94843 A12 1.93572 0.00004 -0.00039 0.00057 0.00018 1.93590 A13 1.87190 -0.00001 -0.00010 0.00009 -0.00001 1.87189 A14 1.85824 0.00000 0.00006 0.00013 0.00020 1.85843 A15 2.05952 0.00004 0.00012 0.00029 0.00041 2.05994 A16 1.83923 0.00000 -0.00019 -0.00015 -0.00034 1.83889 A17 1.89493 -0.00002 0.00000 -0.00014 -0.00015 1.89478 A18 1.92723 -0.00002 0.00007 -0.00026 -0.00020 1.92704 A19 2.07282 0.00006 0.00012 0.00052 0.00064 2.07347 A20 2.09346 -0.00007 -0.00044 -0.00042 -0.00085 2.09261 A21 2.08117 0.00000 0.00037 0.00013 0.00050 2.08167 A22 1.94632 0.00001 -0.00006 -0.00005 -0.00011 1.94622 A23 1.95082 -0.00001 0.00000 -0.00014 -0.00015 1.95067 A24 1.95235 0.00001 0.00005 0.00018 0.00023 1.95257 A25 1.85314 0.00000 -0.00023 -0.00014 -0.00037 1.85277 A26 1.88961 -0.00001 -0.00007 -0.00005 -0.00013 1.88948 A27 1.86668 0.00001 0.00031 0.00021 0.00052 1.86720 A28 1.91660 -0.00001 0.00022 -0.00003 0.00019 1.91679 A29 1.94047 0.00000 -0.00001 0.00002 0.00000 1.94048 A30 1.92598 0.00002 -0.00012 0.00006 -0.00006 1.92592 A31 1.87860 0.00001 -0.00024 0.00015 -0.00009 1.87851 A32 1.89294 -0.00001 0.00014 -0.00003 0.00011 1.89305 A33 1.90804 -0.00001 0.00002 -0.00017 -0.00014 1.90790 A34 1.93603 0.00013 -0.00031 0.00020 -0.00011 1.93592 A35 1.76929 -0.00002 -0.00008 -0.00036 -0.00044 1.76885 D1 0.95756 0.00001 -0.00187 0.00041 -0.00147 0.95609 D2 3.13059 -0.00002 -0.00154 0.00015 -0.00140 3.12919 D3 -1.09937 0.00001 -0.00194 0.00055 -0.00139 -1.10076 D4 -1.13527 0.00002 -0.00201 0.00051 -0.00150 -1.13677 D5 1.03775 -0.00002 -0.00168 0.00025 -0.00143 1.03633 D6 3.09099 0.00002 -0.00207 0.00065 -0.00142 3.08956 D7 3.05780 0.00002 -0.00190 0.00053 -0.00137 3.05643 D8 -1.05236 -0.00002 -0.00158 0.00028 -0.00130 -1.05366 D9 1.00087 0.00002 -0.00197 0.00068 -0.00129 0.99958 D10 0.80616 0.00000 -0.00171 0.00052 -0.00119 0.80497 D11 -1.15595 0.00000 -0.00148 0.00059 -0.00089 -1.15684 D12 2.95078 0.00000 -0.00171 0.00061 -0.00110 2.94968 D13 -1.35049 0.00002 -0.00194 0.00095 -0.00099 -1.35147 D14 2.97059 0.00002 -0.00171 0.00102 -0.00069 2.96990 D15 0.79413 0.00002 -0.00194 0.00105 -0.00090 0.79323 D16 2.74432 -0.00003 -0.00157 0.00004 -0.00153 2.74280 D17 0.78222 -0.00003 -0.00134 0.00011 -0.00123 0.78099 D18 -1.39425 -0.00003 -0.00157 0.00013 -0.00144 -1.39568 D19 -1.13140 0.00001 -0.00204 0.00039 -0.00166 -1.13305 D20 3.07467 0.00000 -0.00187 0.00021 -0.00167 3.07300 D21 0.95443 0.00001 -0.00181 0.00036 -0.00145 0.95298 D22 1.01080 -0.00001 -0.00178 -0.00009 -0.00187 1.00893 D23 -1.06632 -0.00002 -0.00161 -0.00027 -0.00188 -1.06820 D24 3.09662 -0.00002 -0.00154 -0.00011 -0.00166 3.09497 D25 -3.07716 0.00002 -0.00194 0.00057 -0.00137 -3.07853 D26 1.12891 0.00002 -0.00177 0.00039 -0.00138 1.12752 D27 -0.99134 0.00002 -0.00171 0.00055 -0.00116 -0.99250 D28 -3.10194 0.00001 -0.00206 0.00035 -0.00171 -3.10365 D29 1.15339 0.00003 -0.00219 0.00080 -0.00139 1.15200 D30 -1.04964 0.00002 -0.00214 0.00017 -0.00197 -1.05161 D31 0.68799 0.00000 -0.00384 -0.00286 -0.00670 0.68129 D32 -2.73962 0.00000 -0.00357 -0.00192 -0.00549 -2.74511 D33 2.82094 0.00000 -0.00389 -0.00264 -0.00653 2.81441 D34 -0.60667 0.00000 -0.00362 -0.00170 -0.00532 -0.61200 D35 -1.45397 -0.00002 -0.00408 -0.00305 -0.00713 -1.46110 D36 1.40160 -0.00002 -0.00381 -0.00211 -0.00592 1.39568 D37 0.82657 0.00000 0.00630 0.00353 0.00983 0.83641 D38 -1.24483 0.00001 0.00663 0.00384 0.01047 -1.23435 D39 2.94562 0.00001 0.00620 0.00355 0.00975 2.95537 D40 -2.60240 0.00002 0.00653 0.00455 0.01107 -2.59133 D41 1.60938 0.00002 0.00686 0.00485 0.01171 1.62109 D42 -0.48336 0.00002 0.00642 0.00456 0.01099 -0.47237 D43 1.86905 0.00003 0.00210 0.00170 0.00380 1.87284 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.020887 0.001800 NO RMS Displacement 0.003951 0.001200 NO Predicted change in Energy=-6.937293D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.606968 -1.646373 -1.540464 2 6 0 1.663126 -1.540623 -0.457407 3 1 0 1.329580 -2.470581 0.001096 4 1 0 2.701947 -1.368815 -0.178342 5 6 0 0.784771 -0.387561 0.016964 6 6 0 -0.651803 -0.596374 -0.495765 7 1 0 -0.917451 -1.641408 -0.301506 8 1 0 -0.608462 -0.505471 -1.591638 9 6 0 -1.724174 0.275126 0.055105 10 1 0 -1.506480 1.317289 0.234850 11 6 0 -3.138391 -0.173630 0.010074 12 1 0 -3.244964 -1.201009 0.371003 13 1 0 -3.535900 -0.166713 -1.015116 14 1 0 -3.786731 0.466922 0.607107 15 6 0 0.846808 -0.247603 1.530886 16 1 0 0.417411 -1.132040 2.001831 17 1 0 0.277278 0.615481 1.869596 18 1 0 1.881810 -0.148808 1.860519 19 8 0 1.421567 0.729842 -0.628913 20 8 0 0.780648 1.952828 -0.278404 21 1 0 1.432086 2.346067 0.309793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089656 0.000000 3 H 1.769936 1.089174 0.000000 4 H 1.769575 1.089285 1.769033 0.000000 5 C 2.164762 1.525151 2.153147 2.162537 0.000000 6 C 2.701100 2.500395 2.772257 3.456163 1.539558 7 H 2.812069 2.587246 2.414176 3.631738 2.138017 8 H 2.492470 2.741922 3.186608 3.701564 2.131338 9 C 4.163473 3.877295 4.106975 4.727323 2.595268 10 H 4.650655 4.323573 4.737704 5.009664 2.864231 11 C 5.204956 5.014157 5.023826 5.964353 3.928997 12 H 5.233861 4.989083 4.761838 5.974587 4.126234 13 H 5.377218 5.406343 5.478448 6.407493 4.447714 14 H 6.178192 5.904606 5.930667 6.788947 4.687968 15 C 3.459421 2.508303 2.741343 2.760456 1.521643 16 H 3.771928 2.786862 2.574235 3.166752 2.151488 17 H 4.302623 3.461835 3.757980 3.743060 2.167000 18 H 3.726248 2.712517 3.025399 2.513562 2.158516 19 O 2.551802 2.289711 3.263140 2.499349 1.439186 20 O 3.902544 3.607632 4.466094 3.838582 2.358957 21 H 4.403818 3.968417 4.827619 3.956156 2.824445 6 7 8 9 10 6 C 0.000000 7 H 1.095629 0.000000 8 H 1.100490 1.746502 0.000000 9 C 1.487599 2.109758 2.136798 0.000000 10 H 2.219544 3.064069 2.732206 1.079723 0.000000 11 C 2.572490 2.680304 3.012663 1.484392 2.221823 12 H 2.800242 2.462425 3.359594 2.142794 3.063117 13 H 2.961815 3.088728 3.002836 2.150103 2.807708 14 H 3.489226 3.674697 3.985150 2.143743 2.461959 15 C 2.544561 2.900511 3.454629 3.010170 3.109109 16 H 2.769142 2.710475 3.789199 3.218112 3.580893 17 H 2.815443 3.351807 3.744490 2.722871 2.519270 18 H 3.488780 3.839019 4.271539 4.054918 4.033950 19 O 2.464841 3.346794 2.563953 3.251205 3.108801 20 O 2.932165 3.975250 3.114072 3.033158 2.428641 21 H 3.694520 4.668401 3.988802 3.783602 3.114349 11 12 13 14 15 11 C 0.000000 12 H 1.094136 0.000000 13 H 1.099580 1.753777 0.000000 14 H 1.089541 1.769533 1.759550 0.000000 15 C 4.266163 4.358544 5.069201 4.778451 0.000000 16 H 4.186809 4.009657 5.065816 4.709219 1.090138 17 H 3.968288 4.236934 4.844968 4.258182 1.088119 18 H 5.350437 5.441470 6.133610 5.838024 1.090710 19 O 4.692311 5.148255 5.052667 5.359407 2.439361 20 O 4.468099 5.154995 4.864955 4.883953 2.849527 21 H 5.227615 5.870289 5.722791 5.554785 2.925875 16 17 18 19 20 16 H 0.000000 17 H 1.758111 0.000000 18 H 1.769513 1.777286 0.000000 19 O 3.375759 2.750459 2.679762 0.000000 20 O 3.853288 2.579880 3.194436 1.424545 0.000000 21 H 3.998724 2.600288 2.971768 1.869081 0.961761 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 1.605436 -1.631942 -1.539964 2 6 0 1.653909 -1.540911 -0.455199 3 1 0 1.312569 -2.475298 -0.011679 4 1 0 2.691384 -1.377799 -0.166092 5 6 0 0.777395 -0.390097 0.027954 6 6 0 -0.656227 -0.585196 -0.498263 7 1 0 -0.928215 -1.631448 -0.319986 8 1 0 -0.604189 -0.479898 -1.592467 9 6 0 -1.728643 0.283990 0.056163 10 1 0 -1.507445 1.322613 0.251450 11 6 0 -3.144561 -0.157370 -0.005450 12 1 0 -3.258656 -1.188950 0.340903 13 1 0 -3.534281 -0.134888 -1.033404 14 1 0 -3.794391 0.478251 0.595221 15 6 0 0.828652 -0.270634 1.544034 16 1 0 0.391583 -1.159213 1.999885 17 1 0 0.260619 0.590566 1.889977 18 1 0 1.861586 -0.181185 1.882698 19 8 0 1.424263 0.732766 -0.598141 20 8 0 0.786438 1.954015 -0.236123 21 1 0 1.435246 2.336263 0.362139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6755014 1.3748315 1.1498655 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 412.4520175255 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 = 412.4390434291 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p18-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000123 -0.000209 0.000010 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.792364961 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007219 0.000004378 0.000009884 2 6 0.000057596 -0.000054696 -0.000018719 3 1 -0.000004034 -0.000009883 -0.000009716 4 1 -0.000014500 -0.000001924 0.000009473 5 6 0.000015134 0.000077782 -0.000019929 6 6 0.000050868 -0.000025868 0.000012092 7 1 -0.000006010 -0.000000497 0.000010102 8 1 -0.000016849 0.000002090 0.000006020 9 6 0.000049715 0.000052327 -0.000029777 10 1 -0.000022283 -0.000010335 0.000030974 11 6 -0.000030793 -0.000006663 0.000003467 12 1 -0.000002975 0.000001599 0.000005424 13 1 0.000008537 -0.000005268 -0.000000156 14 1 0.000001749 -0.000004622 -0.000008530 15 6 -0.000069542 0.000000985 -0.000004337 16 1 0.000024760 -0.000007345 -0.000025414 17 1 0.000008635 0.000007936 0.000001336 18 1 0.000000669 0.000008373 0.000014919 19 8 -0.000071576 -0.000071465 -0.000011357 20 8 0.000043702 0.000030854 0.000033096 21 1 -0.000015584 0.000012243 -0.000008853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077782 RMS 0.000027653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067984 RMS 0.000017330 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= -8.49D-07 DEPred=-6.94D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.15D-02 DXMaxT set to 6.12D-01 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00079 0.00289 0.00341 0.00386 0.00730 Eigenvalues --- 0.00808 0.00944 0.01577 0.03750 0.04679 Eigenvalues --- 0.05364 0.05543 0.05550 0.05643 0.05717 Eigenvalues --- 0.06381 0.07062 0.07163 0.07812 0.10238 Eigenvalues --- 0.13411 0.15437 0.15598 0.15985 0.15998 Eigenvalues --- 0.16000 0.16001 0.16017 0.16032 0.16065 Eigenvalues --- 0.16166 0.16328 0.16911 0.18000 0.21783 Eigenvalues --- 0.23476 0.26900 0.29073 0.29934 0.31097 Eigenvalues --- 0.32762 0.32938 0.33036 0.33493 0.33644 Eigenvalues --- 0.33970 0.34072 0.34086 0.34163 0.34224 Eigenvalues --- 0.34304 0.34500 0.34839 0.35823 0.37070 Eigenvalues --- 0.45535 0.53072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.05818618D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40020 -0.27168 -0.62548 0.40047 0.09650 Iteration 1 RMS(Cart)= 0.00202145 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 -0.00001 -0.00004 0.00000 -0.00003 2.05912 R2 2.05824 0.00001 -0.00001 0.00003 0.00002 2.05826 R3 2.05845 -0.00001 -0.00004 0.00001 -0.00003 2.05842 R4 2.88212 0.00007 0.00013 0.00002 0.00015 2.88227 R5 2.90934 -0.00004 -0.00016 -0.00004 -0.00020 2.90914 R6 2.87549 -0.00001 0.00002 -0.00008 -0.00007 2.87542 R7 2.71967 -0.00005 -0.00001 -0.00009 -0.00010 2.71957 R8 2.07044 0.00000 0.00004 0.00002 0.00005 2.07049 R9 2.07963 -0.00001 -0.00005 0.00005 0.00000 2.07962 R10 2.81115 0.00001 0.00001 -0.00001 0.00000 2.81115 R11 2.04038 -0.00001 -0.00004 -0.00003 -0.00007 2.04031 R12 2.80509 0.00003 0.00002 0.00003 0.00005 2.80515 R13 2.06762 0.00000 0.00004 0.00005 0.00008 2.06770 R14 2.07791 0.00000 -0.00005 0.00001 -0.00003 2.07787 R15 2.05893 -0.00001 -0.00009 0.00001 -0.00008 2.05885 R16 2.06006 -0.00001 -0.00005 0.00001 -0.00004 2.06003 R17 2.05625 0.00000 -0.00003 0.00001 -0.00002 2.05623 R18 2.06114 0.00001 -0.00004 0.00006 0.00001 2.06116 R19 2.69200 0.00003 0.00002 0.00014 0.00016 2.69216 R20 1.81746 -0.00001 -0.00008 0.00005 -0.00003 1.81743 A1 1.89628 0.00000 -0.00003 0.00001 -0.00002 1.89626 A2 1.89557 0.00001 0.00004 0.00007 0.00011 1.89568 A3 1.93140 -0.00001 0.00004 -0.00013 -0.00009 1.93131 A4 1.89534 0.00000 -0.00004 0.00006 0.00002 1.89535 A5 1.91582 0.00001 0.00000 0.00003 0.00003 1.91584 A6 1.92869 -0.00001 -0.00001 -0.00003 -0.00004 1.92865 A7 1.90844 0.00001 -0.00005 0.00004 -0.00001 1.90842 A8 1.93426 0.00001 0.00005 -0.00009 -0.00004 1.93422 A9 1.76459 -0.00001 -0.00005 0.00011 0.00005 1.76464 A10 1.96261 -0.00003 -0.00002 -0.00008 -0.00010 1.96250 A11 1.94843 0.00001 0.00000 -0.00001 -0.00001 1.94842 A12 1.93590 0.00002 0.00007 0.00005 0.00012 1.93603 A13 1.87189 0.00000 -0.00001 0.00006 0.00004 1.87193 A14 1.85843 0.00001 0.00008 0.00015 0.00023 1.85866 A15 2.05994 0.00001 0.00019 -0.00004 0.00015 2.06009 A16 1.83889 0.00000 -0.00012 0.00000 -0.00011 1.83878 A17 1.89478 -0.00001 -0.00006 -0.00009 -0.00015 1.89463 A18 1.92704 -0.00001 -0.00011 -0.00007 -0.00018 1.92686 A19 2.07347 0.00004 0.00032 0.00024 0.00056 2.07402 A20 2.09261 -0.00004 -0.00033 -0.00017 -0.00050 2.09211 A21 2.08167 -0.00001 0.00017 0.00005 0.00022 2.08189 A22 1.94622 0.00000 -0.00004 -0.00001 -0.00005 1.94616 A23 1.95067 -0.00001 -0.00010 -0.00001 -0.00011 1.95056 A24 1.95257 0.00001 0.00014 -0.00001 0.00013 1.95270 A25 1.85277 0.00000 -0.00014 -0.00003 -0.00016 1.85260 A26 1.88948 0.00000 -0.00005 -0.00002 -0.00007 1.88941 A27 1.86720 0.00000 0.00018 0.00008 0.00027 1.86746 A28 1.91679 -0.00003 0.00002 -0.00018 -0.00016 1.91663 A29 1.94048 0.00001 0.00006 0.00000 0.00006 1.94054 A30 1.92592 0.00002 -0.00002 0.00010 0.00008 1.92599 A31 1.87851 0.00002 0.00001 0.00017 0.00018 1.87869 A32 1.89305 0.00000 0.00003 -0.00005 -0.00002 1.89302 A33 1.90790 -0.00001 -0.00010 -0.00003 -0.00013 1.90777 A34 1.93592 0.00006 0.00003 0.00004 0.00007 1.93599 A35 1.76885 0.00003 -0.00007 0.00011 0.00004 1.76889 D1 0.95609 0.00001 -0.00030 0.00110 0.00079 0.95689 D2 3.12919 -0.00001 -0.00034 0.00096 0.00062 3.12982 D3 -1.10076 0.00001 -0.00026 0.00104 0.00078 -1.09998 D4 -1.13677 0.00002 -0.00029 0.00115 0.00086 -1.13591 D5 1.03633 -0.00001 -0.00032 0.00101 0.00069 1.03702 D6 3.08956 0.00001 -0.00025 0.00109 0.00084 3.09041 D7 3.05643 0.00001 -0.00023 0.00108 0.00085 3.05727 D8 -1.05366 -0.00001 -0.00027 0.00094 0.00068 -1.05298 D9 0.99958 0.00001 -0.00019 0.00102 0.00083 1.00041 D10 0.80497 0.00001 -0.00076 0.00133 0.00057 0.80554 D11 -1.15684 0.00000 -0.00066 0.00124 0.00057 -1.15626 D12 2.94968 0.00000 -0.00072 0.00123 0.00051 2.95019 D13 -1.35147 0.00000 -0.00077 0.00148 0.00070 -1.35077 D14 2.96990 0.00000 -0.00067 0.00138 0.00071 2.97061 D15 0.79323 0.00000 -0.00073 0.00137 0.00064 0.79387 D16 2.74280 0.00000 -0.00086 0.00148 0.00062 2.74342 D17 0.78099 0.00000 -0.00076 0.00138 0.00063 0.78161 D18 -1.39568 0.00000 -0.00081 0.00138 0.00056 -1.39512 D19 -1.13305 0.00001 -0.00034 0.00090 0.00056 -1.13249 D20 3.07300 0.00001 -0.00040 0.00080 0.00040 3.07340 D21 0.95298 0.00000 -0.00030 0.00078 0.00048 0.95346 D22 1.00893 0.00001 -0.00038 0.00082 0.00044 1.00937 D23 -1.06820 0.00000 -0.00045 0.00072 0.00028 -1.06792 D24 3.09497 0.00000 -0.00035 0.00070 0.00036 3.09532 D25 -3.07853 0.00001 -0.00034 0.00079 0.00045 -3.07808 D26 1.12752 0.00000 -0.00040 0.00069 0.00029 1.12781 D27 -0.99250 0.00000 -0.00031 0.00067 0.00036 -0.99213 D28 -3.10365 0.00002 0.00005 0.00120 0.00125 -3.10240 D29 1.15200 0.00001 0.00014 0.00110 0.00124 1.15324 D30 -1.05161 0.00004 0.00011 0.00117 0.00128 -1.05033 D31 0.68129 0.00000 -0.00251 -0.00138 -0.00390 0.67739 D32 -2.74511 0.00000 -0.00186 -0.00089 -0.00275 -2.74786 D33 2.81441 0.00000 -0.00244 -0.00142 -0.00386 2.81055 D34 -0.61200 0.00000 -0.00179 -0.00092 -0.00271 -0.61471 D35 -1.46110 -0.00001 -0.00268 -0.00150 -0.00418 -1.46527 D36 1.39568 -0.00001 -0.00202 -0.00101 -0.00303 1.39265 D37 0.83641 0.00000 0.00338 0.00155 0.00493 0.84134 D38 -1.23435 0.00000 0.00365 0.00160 0.00525 -1.22911 D39 2.95537 0.00000 0.00338 0.00151 0.00489 2.96026 D40 -2.59133 0.00001 0.00406 0.00207 0.00614 -2.58520 D41 1.62109 0.00001 0.00433 0.00213 0.00645 1.62754 D42 -0.47237 0.00001 0.00406 0.00203 0.00610 -0.46627 D43 1.87284 0.00001 0.00202 -0.00045 0.00157 1.87441 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.009534 0.001800 NO RMS Displacement 0.002021 0.001200 NO Predicted change in Energy=-2.471884D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.606613 -1.645568 -1.541105 2 6 0 1.662982 -1.540364 -0.458022 3 1 0 1.329511 -2.470567 0.000062 4 1 0 2.701801 -1.368630 -0.178966 5 6 0 0.784605 -0.387481 0.016999 6 6 0 -0.652184 -0.596715 -0.494637 7 1 0 -0.917643 -1.641689 -0.299636 8 1 0 -0.609818 -0.506464 -1.590599 9 6 0 -1.724447 0.274822 0.056381 10 1 0 -1.506374 1.316355 0.239075 11 6 0 -3.138784 -0.173393 0.008885 12 1 0 -3.246807 -1.199610 0.372812 13 1 0 -3.533258 -0.169814 -1.017475 14 1 0 -3.788523 0.469247 0.602062 15 6 0 0.847571 -0.247673 1.530861 16 1 0 0.419167 -1.132560 2.001821 17 1 0 0.277752 0.614991 1.870119 18 1 0 1.882708 -0.148188 1.859883 19 8 0 1.420542 0.730099 -0.629303 20 8 0 0.780539 1.953160 -0.277041 21 1 0 1.433693 2.346590 0.309093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089639 0.000000 3 H 1.769916 1.089183 0.000000 4 H 1.769620 1.089271 1.769038 0.000000 5 C 2.164756 1.525232 2.153243 2.162567 0.000000 6 C 2.701361 2.500361 2.771851 3.456113 1.539452 7 H 2.813029 2.587465 2.413826 3.631735 2.137977 8 H 2.492504 2.741770 3.185733 3.701737 2.131419 9 C 4.163631 3.877394 4.106944 4.727366 2.595291 10 H 4.651098 4.323379 4.737103 5.009255 2.863731 11 C 5.204668 5.014337 5.024216 5.964589 3.929234 12 H 5.236186 4.991235 4.764132 5.976534 4.127764 13 H 5.373110 5.402990 5.474975 6.404390 4.445385 14 H 6.178438 5.906032 5.932889 6.790589 4.689326 15 C 3.459369 2.508307 2.741691 2.760113 1.521607 16 H 3.771675 2.786433 2.574107 3.165751 2.151327 17 H 4.302610 3.461887 3.758188 3.742929 2.167003 18 H 3.726271 2.712769 3.026286 2.513423 2.158544 19 O 2.551431 2.289785 3.263226 2.499818 1.439134 20 O 3.902705 3.607794 4.466264 3.838640 2.359042 21 H 4.403460 3.968558 4.828183 3.955902 2.825204 6 7 8 9 10 6 C 0.000000 7 H 1.095658 0.000000 8 H 1.100488 1.746448 0.000000 9 C 1.487598 2.109667 2.136668 0.000000 10 H 2.219867 3.063795 2.733896 1.079687 0.000000 11 C 2.572143 2.680401 3.010807 1.484420 2.221958 12 H 2.801432 2.464270 3.359932 2.142815 3.062200 13 H 2.959086 3.085960 2.998050 2.150038 2.809960 14 H 3.489362 3.675740 3.982956 2.143823 2.461210 15 C 2.544354 2.899997 3.454630 3.010376 3.107402 16 H 2.768976 2.709793 3.788970 3.218780 3.579408 17 H 2.815153 3.351032 3.744598 2.722896 2.517006 18 H 3.488641 3.838754 4.271636 4.055012 4.032094 19 O 2.464703 3.346815 2.564282 3.250907 3.108796 20 O 2.932901 3.975837 3.115811 3.033635 2.429376 21 H 3.695931 4.669658 3.990575 3.785490 3.116132 11 12 13 14 15 11 C 0.000000 12 H 1.094181 0.000000 13 H 1.099562 1.753690 0.000000 14 H 1.089497 1.769490 1.759676 0.000000 15 C 4.267664 4.360182 5.068701 4.782259 0.000000 16 H 4.189369 4.012173 5.066033 4.714845 1.090118 17 H 3.969693 4.237596 4.845402 4.261901 1.088108 18 H 5.351842 5.443234 6.132890 5.841764 1.090717 19 O 4.691592 5.148995 5.049817 5.358979 2.439394 20 O 4.468230 5.155752 4.864576 4.883764 2.848977 21 H 5.229530 5.872535 5.723869 5.557138 2.926851 16 17 18 19 20 16 H 0.000000 17 H 1.758203 0.000000 18 H 1.769488 1.777198 0.000000 19 O 3.375657 2.750696 2.679744 0.000000 20 O 3.852982 2.579494 3.193256 1.424630 0.000000 21 H 3.999884 2.602198 2.971612 1.869172 0.961743 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 1.604813 -1.632401 -1.539918 2 6 0 1.653713 -1.541161 -0.455207 3 1 0 1.312454 -2.475445 -0.011388 4 1 0 2.691258 -1.378012 -0.166428 5 6 0 0.777368 -0.390118 0.027959 6 6 0 -0.656598 -0.585892 -0.496755 7 1 0 -0.928460 -1.631945 -0.316947 8 1 0 -0.605743 -0.482012 -1.591148 9 6 0 -1.728722 0.283812 0.057422 10 1 0 -1.507040 1.321883 0.254880 11 6 0 -3.144791 -0.156893 -0.006063 12 1 0 -3.260375 -1.187089 0.344037 13 1 0 -3.531682 -0.138435 -1.035146 14 1 0 -3.795806 0.481350 0.590450 15 6 0 0.829862 -0.269750 1.543889 16 1 0 0.393795 -1.158425 2.000465 17 1 0 0.261679 0.591317 1.889881 18 1 0 1.863014 -0.179457 1.881687 19 8 0 1.423359 0.732435 -0.599479 20 8 0 0.786615 1.954043 -0.236432 21 1 0 1.437307 2.336861 0.359388 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6753847 1.3747613 1.1497830 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 412.4471285382 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 = 412.4341546279 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p18-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000252 -0.000118 0.000021 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -386.792365369 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000574 0.000000470 -0.000001000 2 6 0.000029320 -0.000022357 -0.000003316 3 1 -0.000004182 -0.000000743 -0.000009382 4 1 -0.000005333 -0.000001918 0.000002856 5 6 0.000021551 0.000049036 -0.000007131 6 6 0.000019477 -0.000016482 0.000007529 7 1 -0.000003164 -0.000001679 0.000005356 8 1 -0.000007427 -0.000000713 0.000000797 9 6 0.000023635 0.000026819 -0.000015517 10 1 -0.000005004 0.000000251 0.000013592 11 6 -0.000013073 -0.000004369 -0.000001296 12 1 -0.000001479 0.000000080 0.000002251 13 1 0.000001414 -0.000001048 -0.000000434 14 1 -0.000001397 0.000000003 -0.000002259 15 6 -0.000046240 0.000009337 0.000009978 16 1 0.000016423 -0.000009344 -0.000009253 17 1 0.000003515 0.000001068 0.000002971 18 1 0.000001026 0.000002441 0.000007938 19 8 -0.000048686 -0.000016303 -0.000008270 20 8 0.000015752 -0.000010113 0.000002575 21 1 0.000003297 -0.000004437 0.000002014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049036 RMS 0.000014441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035075 RMS 0.000008901 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= -4.07D-07 DEPred=-2.47D-07 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.68D-02 DXMaxT set to 6.12D-01 ITU= 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00074 0.00246 0.00320 0.00358 0.00759 Eigenvalues --- 0.00811 0.00937 0.01365 0.03760 0.04626 Eigenvalues --- 0.05361 0.05543 0.05552 0.05639 0.05691 Eigenvalues --- 0.06483 0.07062 0.07171 0.07750 0.10175 Eigenvalues --- 0.13399 0.15167 0.15619 0.15911 0.15986 Eigenvalues --- 0.15999 0.16001 0.16014 0.16019 0.16045 Eigenvalues --- 0.16173 0.16345 0.16582 0.17952 0.21670 Eigenvalues --- 0.23705 0.27433 0.28936 0.29624 0.31044 Eigenvalues --- 0.32791 0.32935 0.33034 0.33487 0.33640 Eigenvalues --- 0.33906 0.34089 0.34095 0.34165 0.34234 Eigenvalues --- 0.34269 0.34594 0.35042 0.36051 0.36699 Eigenvalues --- 0.46395 0.53338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.60291733D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.21706 -1.32289 -0.16654 0.59466 -0.32228 Iteration 1 RMS(Cart)= 0.00257896 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05912 0.00000 -0.00003 0.00002 -0.00001 2.05911 R2 2.05826 0.00000 0.00003 -0.00004 -0.00002 2.05824 R3 2.05842 0.00000 -0.00002 -0.00001 -0.00003 2.05839 R4 2.88227 0.00003 0.00014 0.00003 0.00018 2.88245 R5 2.90914 -0.00002 -0.00011 -0.00006 -0.00017 2.90897 R6 2.87542 0.00001 -0.00008 0.00011 0.00003 2.87545 R7 2.71957 -0.00004 -0.00014 -0.00002 -0.00015 2.71942 R8 2.07049 0.00000 0.00003 0.00001 0.00004 2.07054 R9 2.07962 0.00000 0.00001 -0.00001 0.00000 2.07962 R10 2.81115 0.00001 0.00003 0.00000 0.00002 2.81117 R11 2.04031 0.00000 -0.00006 0.00000 -0.00006 2.04025 R12 2.80515 0.00002 0.00009 -0.00001 0.00008 2.80523 R13 2.06770 0.00000 0.00005 0.00001 0.00006 2.06777 R14 2.07787 0.00000 -0.00001 -0.00002 -0.00003 2.07784 R15 2.05885 0.00000 -0.00004 -0.00001 -0.00005 2.05880 R16 2.06003 0.00000 -0.00003 0.00000 -0.00003 2.06000 R17 2.05623 0.00000 -0.00003 0.00000 -0.00003 2.05619 R18 2.06116 0.00000 0.00005 -0.00003 0.00002 2.06118 R19 2.69216 -0.00002 0.00018 -0.00019 -0.00001 2.69215 R20 1.81743 0.00000 -0.00001 0.00000 -0.00001 1.81742 A1 1.89626 0.00000 -0.00003 -0.00004 -0.00007 1.89619 A2 1.89568 0.00000 0.00015 -0.00009 0.00007 1.89575 A3 1.93131 0.00000 -0.00017 0.00009 -0.00009 1.93122 A4 1.89535 0.00000 0.00006 0.00001 0.00007 1.89542 A5 1.91584 0.00000 0.00003 -0.00001 0.00003 1.91587 A6 1.92865 0.00000 -0.00004 0.00004 -0.00001 1.92864 A7 1.90842 0.00001 -0.00004 0.00004 -0.00001 1.90842 A8 1.93422 0.00001 -0.00011 0.00011 0.00000 1.93422 A9 1.76464 -0.00001 0.00001 -0.00006 -0.00005 1.76460 A10 1.96250 -0.00002 -0.00015 -0.00009 -0.00025 1.96226 A11 1.94842 0.00000 0.00003 -0.00007 -0.00004 1.94838 A12 1.93603 0.00002 0.00028 0.00008 0.00036 1.93639 A13 1.87193 0.00001 0.00009 0.00000 0.00009 1.87202 A14 1.85866 0.00001 0.00023 -0.00002 0.00021 1.85888 A15 2.06009 -0.00001 0.00008 -0.00006 0.00002 2.06011 A16 1.83878 0.00000 -0.00004 -0.00002 -0.00006 1.83872 A17 1.89463 0.00000 -0.00017 0.00011 -0.00007 1.89457 A18 1.92686 0.00000 -0.00019 -0.00001 -0.00020 1.92665 A19 2.07402 0.00001 0.00052 -0.00005 0.00047 2.07449 A20 2.09211 -0.00001 -0.00034 -0.00003 -0.00037 2.09174 A21 2.08189 0.00000 0.00008 0.00010 0.00018 2.08207 A22 1.94616 0.00000 -0.00003 -0.00001 -0.00003 1.94613 A23 1.95056 0.00000 -0.00008 0.00002 -0.00006 1.95050 A24 1.95270 0.00000 0.00008 0.00001 0.00008 1.95278 A25 1.85260 0.00000 -0.00007 -0.00004 -0.00011 1.85249 A26 1.88941 0.00000 -0.00004 -0.00002 -0.00006 1.88935 A27 1.86746 0.00000 0.00015 0.00003 0.00018 1.86765 A28 1.91663 -0.00002 -0.00026 0.00003 -0.00023 1.91640 A29 1.94054 0.00001 0.00003 0.00012 0.00016 1.94070 A30 1.92599 0.00001 0.00015 -0.00007 0.00008 1.92607 A31 1.87869 0.00001 0.00030 -0.00005 0.00025 1.87894 A32 1.89302 0.00000 -0.00009 -0.00007 -0.00016 1.89286 A33 1.90777 -0.00001 -0.00013 0.00004 -0.00010 1.90767 A34 1.93599 0.00001 0.00014 0.00006 0.00020 1.93619 A35 1.76889 -0.00001 0.00001 -0.00012 -0.00011 1.76878 D1 0.95689 0.00001 0.00172 0.00056 0.00228 0.95916 D2 3.12982 -0.00001 0.00142 0.00054 0.00196 3.13178 D3 -1.09998 0.00001 0.00170 0.00065 0.00235 -1.09763 D4 -1.13591 0.00001 0.00184 0.00056 0.00240 -1.13351 D5 1.03702 -0.00001 0.00154 0.00055 0.00208 1.03910 D6 3.09041 0.00001 0.00182 0.00066 0.00248 3.09288 D7 3.05727 0.00001 0.00177 0.00053 0.00230 3.05957 D8 -1.05298 -0.00001 0.00147 0.00052 0.00198 -1.05100 D9 1.00041 0.00001 0.00175 0.00063 0.00237 1.00278 D10 0.80554 0.00001 0.00148 0.00118 0.00266 0.80820 D11 -1.15626 0.00000 0.00138 0.00121 0.00259 -1.15368 D12 2.95019 0.00001 0.00138 0.00128 0.00266 2.95285 D13 -1.35077 0.00000 0.00176 0.00107 0.00284 -1.34793 D14 2.97061 0.00000 0.00166 0.00111 0.00277 2.97337 D15 0.79387 0.00001 0.00166 0.00118 0.00284 0.79672 D16 2.74342 0.00000 0.00149 0.00109 0.00258 2.74600 D17 0.78161 0.00000 0.00138 0.00112 0.00251 0.78412 D18 -1.39512 0.00000 0.00139 0.00119 0.00258 -1.39254 D19 -1.13249 0.00001 0.00147 0.00078 0.00226 -1.13024 D20 3.07340 0.00000 0.00124 0.00075 0.00200 3.07539 D21 0.95346 0.00000 0.00129 0.00067 0.00196 0.95542 D22 1.00937 0.00001 0.00122 0.00085 0.00207 1.01144 D23 -1.06792 0.00001 0.00099 0.00082 0.00181 -1.06611 D24 3.09532 0.00000 0.00104 0.00073 0.00177 3.09709 D25 -3.07808 0.00001 0.00136 0.00075 0.00211 -3.07597 D26 1.12781 0.00000 0.00113 0.00072 0.00185 1.12966 D27 -0.99213 0.00000 0.00118 0.00063 0.00181 -0.99032 D28 -3.10240 0.00001 0.00224 0.00054 0.00278 -3.09963 D29 1.15324 0.00001 0.00227 0.00056 0.00283 1.15607 D30 -1.05033 0.00002 0.00224 0.00067 0.00290 -1.04743 D31 0.67739 0.00000 -0.00252 -0.00085 -0.00337 0.67402 D32 -2.74786 0.00000 -0.00148 -0.00075 -0.00223 -2.75010 D33 2.81055 0.00000 -0.00249 -0.00080 -0.00329 2.80726 D34 -0.61471 0.00000 -0.00145 -0.00070 -0.00215 -0.61686 D35 -1.46527 0.00000 -0.00274 -0.00077 -0.00351 -1.46878 D36 1.39265 0.00000 -0.00169 -0.00067 -0.00237 1.39029 D37 0.84134 0.00000 0.00268 0.00091 0.00359 0.84493 D38 -1.22911 0.00000 0.00285 0.00095 0.00380 -1.22531 D39 2.96026 0.00000 0.00266 0.00089 0.00355 2.96381 D40 -2.58520 0.00000 0.00380 0.00098 0.00478 -2.58042 D41 1.62754 0.00000 0.00397 0.00102 0.00499 1.63253 D42 -0.46627 0.00000 0.00378 0.00096 0.00474 -0.46153 D43 1.87441 0.00000 0.00008 -0.00033 -0.00025 1.87416 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009463 0.001800 NO RMS Displacement 0.002579 0.001200 NO Predicted change in Energy=-1.856168D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.607604 -1.643305 -1.542299 2 6 0 1.663208 -1.539653 -0.459032 3 1 0 1.329464 -2.470555 -0.002590 4 1 0 2.701772 -1.368171 -0.178944 5 6 0 0.784267 -0.387468 0.016942 6 6 0 -0.652754 -0.597881 -0.493282 7 1 0 -0.918227 -1.642377 -0.295622 8 1 0 -0.611297 -0.510255 -1.589492 9 6 0 -1.724683 0.275023 0.056253 10 1 0 -1.506022 1.316320 0.239407 11 6 0 -3.139248 -0.172516 0.007867 12 1 0 -3.248601 -1.197157 0.375914 13 1 0 -3.531575 -0.173189 -1.019305 14 1 0 -3.789789 0.472927 0.597054 15 6 0 0.848239 -0.247979 1.530807 16 1 0 0.422886 -1.134388 2.001637 17 1 0 0.276430 0.612967 1.871026 18 1 0 1.883392 -0.145806 1.859001 19 8 0 1.418582 0.730569 -0.629985 20 8 0 0.780408 1.953609 -0.274374 21 1 0 1.435592 2.345833 0.310289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089635 0.000000 3 H 1.769861 1.089175 0.000000 4 H 1.769644 1.089253 1.769063 0.000000 5 C 2.164773 1.525326 2.153340 2.162632 0.000000 6 C 2.702326 2.500358 2.770718 3.456154 1.539361 7 H 2.816740 2.588640 2.413267 3.632244 2.137984 8 H 2.491897 2.740616 3.182387 3.701634 2.131503 9 C 4.164071 3.877676 4.107247 4.727463 2.595240 10 H 4.650648 4.323010 4.736979 5.008697 2.863182 11 C 5.205654 5.015041 5.024985 5.965065 3.929409 12 H 5.240355 4.994027 4.766916 5.978633 4.128980 13 H 5.370841 5.400639 5.471865 6.402250 4.443671 14 H 6.179573 5.907705 5.935521 6.792068 4.690288 15 C 3.459415 2.508397 2.742760 2.759287 1.521624 16 H 3.771212 2.785234 2.573743 3.162738 2.151163 17 H 4.302741 3.462094 3.758648 3.742936 2.167117 18 H 3.726581 2.713773 3.029326 2.513393 2.158624 19 O 2.550161 2.289754 3.263244 2.500944 1.439054 20 O 3.902522 3.607814 4.466381 3.838616 2.359136 21 H 4.401692 3.967451 4.827707 3.954287 2.825104 6 7 8 9 10 6 C 0.000000 7 H 1.095681 0.000000 8 H 1.100488 1.746427 0.000000 9 C 1.487610 2.109647 2.136532 0.000000 10 H 2.220150 3.063601 2.735284 1.079656 0.000000 11 C 2.571913 2.680584 3.009345 1.484461 2.222087 12 H 2.802330 2.465730 3.360063 2.142854 3.061500 13 H 2.957139 3.084124 2.994453 2.150018 2.811735 14 H 3.489477 3.676582 3.981262 2.143897 2.460653 15 C 2.544082 2.898378 3.454751 3.011274 3.107619 16 H 2.769380 2.708143 3.788837 3.222268 3.582194 17 H 2.814159 3.347857 3.744980 2.722510 2.516749 18 H 3.488502 3.838123 4.271814 4.055268 4.031008 19 O 2.464529 3.347140 2.565289 3.249394 3.106808 20 O 2.934617 3.977050 3.120417 3.033554 2.428553 21 H 3.697617 4.670483 3.994516 3.786836 3.117373 11 12 13 14 15 11 C 0.000000 12 H 1.094215 0.000000 13 H 1.099547 1.753631 0.000000 14 H 1.089469 1.769455 1.759761 0.000000 15 C 4.269086 4.361057 5.068672 4.785698 0.000000 16 H 4.193938 4.015810 5.068309 4.722600 1.090104 17 H 3.969283 4.235299 4.844890 4.263421 1.088091 18 H 5.352973 5.444468 6.132476 5.844683 1.090729 19 O 4.690014 5.148840 5.047020 5.357158 2.439645 20 O 4.468083 5.155881 4.865325 4.882469 2.847854 21 H 5.230937 5.873564 5.725909 5.558293 2.926176 16 17 18 19 20 16 H 0.000000 17 H 1.758340 0.000000 18 H 1.769383 1.777134 0.000000 19 O 3.375634 2.751980 2.679390 0.000000 20 O 3.852762 2.579546 3.189892 1.424624 0.000000 21 H 3.999771 2.604300 2.967710 1.869086 0.961736 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 1.605880 -1.631795 -1.539819 2 6 0 1.654300 -1.540868 -0.455065 3 1 0 1.313021 -2.475370 -0.011741 4 1 0 2.691642 -1.377521 -0.165736 5 6 0 0.777369 -0.390095 0.027980 6 6 0 -0.656968 -0.587843 -0.494710 7 1 0 -0.928675 -1.633278 -0.310974 8 1 0 -0.607352 -0.487816 -1.589519 9 6 0 -1.728696 0.283735 0.057316 10 1 0 -1.506508 1.321814 0.253994 11 6 0 -3.144944 -0.156536 -0.006156 12 1 0 -3.261650 -1.184813 0.349276 13 1 0 -3.529995 -0.143547 -1.035996 14 1 0 -3.796635 0.485155 0.585854 15 6 0 0.831278 -0.268324 1.543765 16 1 0 0.398498 -1.158070 2.001346 17 1 0 0.261077 0.591343 1.889866 18 1 0 1.864546 -0.174819 1.880373 19 8 0 1.421424 0.732299 -0.601544 20 8 0 0.786431 1.954169 -0.236343 21 1 0 1.439276 2.336548 0.357388 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6752788 1.3747762 1.1497485 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 412.4460704196 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 = 412.4330969163 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p18-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000389 -0.000147 -0.000088 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -386.792365649 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003234 0.000000901 -0.000003219 2 6 -0.000007880 0.000005340 0.000015220 3 1 -0.000000881 -0.000003360 -0.000002797 4 1 0.000003811 -0.000000995 -0.000001476 5 6 0.000008712 -0.000013641 -0.000003677 6 6 -0.000005482 0.000004595 0.000002050 7 1 0.000002171 -0.000003947 0.000000897 8 1 -0.000000267 -0.000002035 -0.000003675 9 6 -0.000010809 -0.000004423 0.000002426 10 1 0.000012376 0.000006119 -0.000001602 11 6 0.000007011 0.000001862 -0.000003342 12 1 -0.000000173 -0.000001677 -0.000000535 13 1 -0.000002491 0.000000987 -0.000002010 14 1 -0.000001754 0.000002351 0.000001655 15 6 -0.000003089 0.000013354 -0.000000143 16 1 0.000001925 -0.000005976 0.000000769 17 1 -0.000004304 -0.000001399 -0.000000499 18 1 0.000003142 -0.000002117 0.000000265 19 8 -0.000010536 0.000011168 -0.000006274 20 8 0.000003065 -0.000012039 -0.000001588 21 1 0.000002216 0.000004931 0.000007554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015220 RMS 0.000005574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019694 RMS 0.000004402 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= -2.81D-07 DEPred=-1.86D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.82D-02 DXMaxT set to 6.12D-01 ITU= 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00075 0.00153 0.00303 0.00357 0.00736 Eigenvalues --- 0.00809 0.00944 0.01317 0.03759 0.04660 Eigenvalues --- 0.05362 0.05543 0.05573 0.05625 0.05680 Eigenvalues --- 0.06560 0.07061 0.07172 0.07733 0.10236 Eigenvalues --- 0.13393 0.15501 0.15623 0.15943 0.15992 Eigenvalues --- 0.15999 0.16001 0.16020 0.16029 0.16115 Eigenvalues --- 0.16203 0.16419 0.16492 0.18021 0.21820 Eigenvalues --- 0.23739 0.27406 0.28963 0.29949 0.30993 Eigenvalues --- 0.32785 0.32937 0.33108 0.33489 0.33648 Eigenvalues --- 0.33958 0.34083 0.34115 0.34171 0.34232 Eigenvalues --- 0.34294 0.34650 0.35244 0.36228 0.37057 Eigenvalues --- 0.45413 0.54334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.18606529D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.41360 -0.55162 0.01289 0.14048 -0.01535 Iteration 1 RMS(Cart)= 0.00105883 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 0.00000 0.00000 0.00000 0.00001 2.05912 R2 2.05824 0.00000 -0.00001 0.00002 0.00000 2.05825 R3 2.05839 0.00000 -0.00001 0.00001 0.00000 2.05839 R4 2.88245 -0.00001 0.00006 -0.00006 0.00000 2.88245 R5 2.90897 0.00000 -0.00002 0.00000 -0.00001 2.90896 R6 2.87545 0.00000 0.00002 -0.00001 0.00000 2.87545 R7 2.71942 0.00000 -0.00007 0.00007 0.00000 2.71942 R8 2.07054 0.00000 -0.00001 0.00002 0.00002 2.07055 R9 2.07962 0.00000 0.00000 0.00001 0.00001 2.07963 R10 2.81117 0.00000 0.00001 0.00000 0.00001 2.81118 R11 2.04025 0.00001 -0.00001 0.00002 0.00001 2.04027 R12 2.80523 0.00000 0.00002 -0.00002 0.00000 2.80523 R13 2.06777 0.00000 -0.00001 0.00001 0.00001 2.06777 R14 2.07784 0.00000 0.00000 0.00001 0.00000 2.07785 R15 2.05880 0.00000 0.00000 0.00000 0.00001 2.05881 R16 2.06000 0.00000 -0.00001 0.00002 0.00001 2.06001 R17 2.05619 0.00000 0.00000 0.00000 -0.00001 2.05619 R18 2.06118 0.00000 0.00001 0.00001 0.00002 2.06120 R19 2.69215 -0.00001 -0.00005 0.00002 -0.00003 2.69212 R20 1.81742 0.00001 0.00000 0.00002 0.00001 1.81743 A1 1.89619 0.00000 -0.00003 0.00000 -0.00003 1.89616 A2 1.89575 0.00000 0.00000 -0.00003 -0.00003 1.89572 A3 1.93122 0.00000 -0.00003 -0.00002 -0.00005 1.93118 A4 1.89542 0.00000 0.00003 0.00001 0.00003 1.89546 A5 1.91587 0.00000 0.00002 0.00004 0.00006 1.91593 A6 1.92864 0.00000 0.00001 0.00001 0.00002 1.92866 A7 1.90842 0.00001 0.00003 0.00002 0.00004 1.90846 A8 1.93422 0.00000 0.00003 -0.00004 -0.00001 1.93421 A9 1.76460 0.00000 0.00000 0.00003 0.00003 1.76463 A10 1.96226 0.00000 -0.00011 0.00002 -0.00010 1.96216 A11 1.94838 0.00000 -0.00003 0.00001 -0.00002 1.94836 A12 1.93639 0.00000 0.00010 -0.00003 0.00006 1.93645 A13 1.87202 0.00000 0.00003 0.00000 0.00003 1.87205 A14 1.85888 0.00001 0.00004 0.00000 0.00004 1.85891 A15 2.06011 -0.00002 -0.00005 -0.00005 -0.00010 2.06001 A16 1.83872 0.00000 0.00003 -0.00001 0.00001 1.83873 A17 1.89457 0.00001 0.00001 0.00006 0.00007 1.89464 A18 1.92665 0.00000 -0.00004 0.00000 -0.00004 1.92662 A19 2.07449 -0.00001 0.00004 -0.00010 -0.00006 2.07443 A20 2.09174 0.00001 0.00001 0.00001 0.00002 2.09175 A21 2.08207 0.00001 -0.00001 0.00007 0.00006 2.08214 A22 1.94613 0.00000 0.00000 0.00000 0.00000 1.94613 A23 1.95050 0.00000 0.00001 0.00001 0.00002 1.95051 A24 1.95278 0.00000 -0.00001 0.00000 -0.00001 1.95278 A25 1.85249 0.00000 0.00002 -0.00002 0.00000 1.85249 A26 1.88935 0.00000 0.00000 0.00000 0.00000 1.88934 A27 1.86765 0.00000 -0.00002 0.00001 -0.00001 1.86764 A28 1.91640 0.00000 -0.00009 0.00001 -0.00008 1.91632 A29 1.94070 0.00000 0.00006 -0.00003 0.00003 1.94072 A30 1.92607 0.00000 0.00003 -0.00001 0.00001 1.92608 A31 1.87894 0.00000 0.00008 -0.00002 0.00007 1.87901 A32 1.89286 0.00000 -0.00007 0.00000 -0.00007 1.89278 A33 1.90767 0.00000 0.00000 0.00005 0.00004 1.90771 A34 1.93619 -0.00001 0.00008 0.00000 0.00008 1.93628 A35 1.76878 0.00001 0.00001 0.00006 0.00007 1.76885 D1 0.95916 0.00000 0.00096 0.00015 0.00111 0.96027 D2 3.13178 0.00000 0.00085 0.00016 0.00101 3.13278 D3 -1.09763 0.00000 0.00098 0.00011 0.00109 -1.09653 D4 -1.13351 0.00000 0.00100 0.00014 0.00114 -1.13237 D5 1.03910 0.00000 0.00090 0.00014 0.00104 1.04014 D6 3.09288 0.00000 0.00102 0.00010 0.00112 3.09401 D7 3.05957 0.00000 0.00095 0.00010 0.00105 3.06062 D8 -1.05100 0.00000 0.00084 0.00011 0.00095 -1.05005 D9 1.00278 0.00000 0.00097 0.00007 0.00103 1.00382 D10 0.80820 0.00000 0.00113 0.00019 0.00132 0.80952 D11 -1.15368 0.00000 0.00107 0.00020 0.00127 -1.15240 D12 2.95285 0.00000 0.00113 0.00024 0.00136 2.95422 D13 -1.34793 0.00000 0.00115 0.00021 0.00136 -1.34657 D14 2.97337 0.00000 0.00109 0.00023 0.00132 2.97469 D15 0.79672 0.00000 0.00115 0.00026 0.00141 0.79813 D16 2.74600 0.00000 0.00113 0.00023 0.00137 2.74737 D17 0.78412 0.00000 0.00108 0.00025 0.00133 0.78545 D18 -1.39254 0.00001 0.00113 0.00029 0.00142 -1.39112 D19 -1.13024 0.00000 0.00099 0.00019 0.00118 -1.12905 D20 3.07539 0.00000 0.00091 0.00022 0.00113 3.07652 D21 0.95542 0.00000 0.00086 0.00019 0.00105 0.95646 D22 1.01144 0.00001 0.00097 0.00019 0.00116 1.01260 D23 -1.06611 0.00001 0.00089 0.00022 0.00111 -1.06500 D24 3.09709 0.00000 0.00084 0.00019 0.00103 3.09812 D25 -3.07597 0.00000 0.00092 0.00020 0.00111 -3.07486 D26 1.12966 0.00000 0.00084 0.00023 0.00106 1.13072 D27 -0.99032 0.00000 0.00079 0.00019 0.00098 -0.98934 D28 -3.09963 0.00001 0.00114 0.00019 0.00133 -3.09830 D29 1.15607 0.00000 0.00111 0.00015 0.00127 1.15733 D30 -1.04743 0.00000 0.00121 0.00014 0.00136 -1.04607 D31 0.67402 0.00000 -0.00014 -0.00026 -0.00040 0.67362 D32 -2.75010 0.00000 0.00004 -0.00035 -0.00031 -2.75041 D33 2.80726 0.00000 -0.00013 -0.00024 -0.00037 2.80689 D34 -0.61686 0.00000 0.00004 -0.00033 -0.00029 -0.61715 D35 -1.46878 0.00000 -0.00012 -0.00022 -0.00034 -1.46912 D36 1.39029 0.00000 0.00006 -0.00031 -0.00025 1.39003 D37 0.84493 0.00000 -0.00023 0.00022 -0.00002 0.84491 D38 -1.22531 0.00000 -0.00026 0.00023 -0.00003 -1.22533 D39 2.96381 0.00000 -0.00024 0.00021 -0.00003 2.96378 D40 -2.58042 0.00000 -0.00005 0.00010 0.00005 -2.58036 D41 1.63253 0.00000 -0.00007 0.00011 0.00004 1.63257 D42 -0.46153 0.00000 -0.00005 0.00009 0.00004 -0.46149 D43 1.87416 0.00000 -0.00083 0.00007 -0.00076 1.87341 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003767 0.001800 NO RMS Displacement 0.001059 0.001200 YES Predicted change in Energy=-3.096550D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.608405 -1.642327 -1.542705 2 6 0 1.663423 -1.539372 -0.459337 3 1 0 1.329528 -2.470618 -0.003705 4 1 0 2.701831 -1.367958 -0.178622 5 6 0 0.784115 -0.387555 0.016846 6 6 0 -0.652967 -0.598546 -0.492946 7 1 0 -0.918489 -1.642787 -0.293967 8 1 0 -0.611682 -0.512248 -1.589273 9 6 0 -1.724686 0.275199 0.055668 10 1 0 -1.505686 1.316614 0.237788 11 6 0 -3.139369 -0.172022 0.007749 12 1 0 -3.248989 -1.196257 0.376856 13 1 0 -3.531721 -0.173649 -1.019415 14 1 0 -3.789735 0.474200 0.596284 15 6 0 0.848345 -0.248099 1.530705 16 1 0 0.424519 -1.135258 2.001510 17 1 0 0.275338 0.611935 1.871205 18 1 0 1.883452 -0.144459 1.858612 19 8 0 1.417750 0.730768 -0.630248 20 8 0 0.780293 1.953738 -0.273166 21 1 0 1.435971 2.345250 0.311433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089638 0.000000 3 H 1.769847 1.089177 0.000000 4 H 1.769627 1.089254 1.769088 0.000000 5 C 2.164742 1.525324 2.153381 2.162645 0.000000 6 C 2.702827 2.500389 2.770252 3.456221 1.539354 7 H 2.818606 2.589269 2.413117 3.632568 2.138007 8 H 2.491593 2.740044 3.180807 3.701560 2.131530 9 C 4.164277 3.877781 4.107465 4.727464 2.595156 10 H 4.650060 4.322718 4.737076 5.008346 2.862901 11 C 5.206445 5.015439 5.025407 5.965285 3.929411 12 H 5.241944 4.994872 4.767771 5.979155 4.129108 13 H 5.371382 5.400779 5.471698 6.402381 4.443651 14 H 6.180201 5.908109 5.936228 6.792236 4.690254 15 C 3.459395 2.508387 2.743273 2.758858 1.521625 16 H 3.770964 2.784594 2.573542 3.161215 2.151106 17 H 4.302737 3.462128 3.758822 3.742945 2.167136 18 H 3.726690 2.714237 3.030854 2.513368 2.158643 19 O 2.549609 2.289782 3.263314 2.501496 1.439053 20 O 3.902459 3.607824 4.466453 3.838608 2.359190 21 H 4.400947 3.966876 4.827342 3.953539 2.824875 6 7 8 9 10 6 C 0.000000 7 H 1.095689 0.000000 8 H 1.100493 1.746445 0.000000 9 C 1.487612 2.109709 2.136512 0.000000 10 H 2.220122 3.063596 2.735349 1.079664 0.000000 11 C 2.571928 2.680764 3.009225 1.484463 2.222133 12 H 2.802347 2.465892 3.359899 2.142859 3.061529 13 H 2.957183 3.084417 2.994331 2.150033 2.811807 14 H 3.489488 3.676716 3.981176 2.143897 2.460703 15 C 2.543995 2.897634 3.454811 3.011654 3.108283 16 H 2.769720 2.707484 3.788876 3.224092 3.584422 17 H 2.813579 3.346186 3.745064 2.722070 2.517274 18 H 3.488473 3.837897 4.271870 4.055291 4.030889 19 O 2.464507 3.347367 2.565816 3.248528 3.105348 20 O 2.935420 3.977598 3.122630 3.033240 2.427489 21 H 3.698191 4.670592 3.996356 3.786856 3.117188 11 12 13 14 15 11 C 0.000000 12 H 1.094218 0.000000 13 H 1.099549 1.753636 0.000000 14 H 1.089474 1.769458 1.759762 0.000000 15 C 4.269314 4.361022 5.068888 4.786089 0.000000 16 H 4.195736 4.017198 5.069764 4.724929 1.090109 17 H 3.968285 4.233618 4.844226 4.262537 1.088088 18 H 5.353054 5.444615 6.132535 5.844764 1.090739 19 O 4.689287 5.148412 5.046453 5.356129 2.439697 20 O 4.467832 5.155590 4.865812 4.881612 2.847221 21 H 5.230929 5.873278 5.726602 5.557875 2.925301 16 17 18 19 20 16 H 0.000000 17 H 1.758385 0.000000 18 H 1.769347 1.777166 0.000000 19 O 3.375606 2.752543 2.679054 0.000000 20 O 3.852613 2.579485 3.188083 1.424610 0.000000 21 H 3.999166 2.604675 2.965241 1.869130 0.961744 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 1.606880 -1.631376 -1.539613 2 6 0 1.654806 -1.540612 -0.454820 3 1 0 1.313556 -2.475283 -0.011824 4 1 0 2.691992 -1.377054 -0.165047 5 6 0 0.777390 -0.390099 0.027960 6 6 0 -0.657037 -0.588884 -0.494068 7 1 0 -0.928635 -1.634028 -0.308477 8 1 0 -0.607722 -0.490706 -1.589062 9 6 0 -1.728614 0.283660 0.056733 10 1 0 -1.506206 1.321993 0.251857 11 6 0 -3.144926 -0.156529 -0.005914 12 1 0 -3.261723 -1.184254 0.351089 13 1 0 -3.530110 -0.145046 -1.035725 14 1 0 -3.796466 0.486141 0.585207 15 6 0 0.831690 -0.267621 1.543675 16 1 0 0.400605 -1.157963 2.001707 17 1 0 0.260199 0.591224 1.889679 18 1 0 1.864942 -0.172337 1.879864 19 8 0 1.420547 0.732373 -0.602341 20 8 0 0.786124 1.954240 -0.236193 21 1 0 1.439464 2.336285 0.357220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6752787 1.3748503 1.1497656 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 412.4486496150 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 = 412.4356762415 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p18-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000168 -0.000045 -0.000078 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -386.792365683 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002361 -0.000001361 -0.000002111 2 6 -0.000007305 0.000007269 0.000005193 3 1 0.000000131 0.000000292 -0.000000946 4 1 0.000001681 -0.000001086 -0.000000812 5 6 -0.000003746 -0.000019482 0.000005880 6 6 -0.000000516 0.000006364 -0.000000614 7 1 0.000002321 -0.000000822 0.000000003 8 1 -0.000000167 -0.000001828 -0.000001963 9 6 -0.000011626 -0.000003748 0.000003759 10 1 0.000006480 -0.000000057 -0.000002185 11 6 0.000006015 0.000002552 -0.000002139 12 1 0.000000148 -0.000000109 -0.000001216 13 1 -0.000000780 0.000000903 -0.000001060 14 1 -0.000000122 0.000000691 0.000000298 15 6 0.000002947 0.000005151 0.000001633 16 1 -0.000000874 -0.000000852 0.000001454 17 1 -0.000002011 -0.000001594 0.000000828 18 1 -0.000000228 -0.000001684 -0.000001358 19 8 0.000002198 0.000015334 -0.000002819 20 8 0.000000378 -0.000004760 -0.000003746 21 1 0.000002715 -0.000001172 0.000001919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019482 RMS 0.000004447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012182 RMS 0.000002234 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 1 2 3 4 5 6 7 8 9 10 11 12 DE= -3.38D-08 DEPred=-3.10D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.62D-03 DXMaxT set to 6.12D-01 ITU= 0 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00070 0.00126 0.00301 0.00357 0.00728 Eigenvalues --- 0.00799 0.00942 0.01333 0.03763 0.04667 Eigenvalues --- 0.05363 0.05541 0.05554 0.05627 0.05688 Eigenvalues --- 0.06565 0.07061 0.07170 0.07767 0.10240 Eigenvalues --- 0.13373 0.15400 0.15582 0.15981 0.15992 Eigenvalues --- 0.15999 0.16001 0.16021 0.16033 0.16061 Eigenvalues --- 0.16267 0.16422 0.16622 0.18013 0.21723 Eigenvalues --- 0.23398 0.27724 0.28968 0.29897 0.31117 Eigenvalues --- 0.32800 0.32938 0.33101 0.33523 0.33660 Eigenvalues --- 0.34005 0.34083 0.34143 0.34185 0.34244 Eigenvalues --- 0.34321 0.34608 0.35136 0.35924 0.37192 Eigenvalues --- 0.45952 0.54100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.03809396D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.29451 -0.31963 -0.04536 0.10532 -0.03485 Iteration 1 RMS(Cart)= 0.00019691 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05912 0.00000 0.00000 0.00000 0.00001 2.05913 R2 2.05825 0.00000 0.00000 0.00000 0.00000 2.05824 R3 2.05839 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.88245 -0.00001 -0.00002 0.00000 -0.00002 2.88242 R5 2.90896 0.00000 0.00001 -0.00001 -0.00001 2.90895 R6 2.87545 0.00000 0.00001 0.00000 0.00001 2.87546 R7 2.71942 0.00001 0.00002 0.00002 0.00004 2.71946 R8 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 R9 2.07963 0.00000 0.00000 0.00000 0.00001 2.07964 R10 2.81118 0.00000 0.00000 0.00000 0.00000 2.81118 R11 2.04027 0.00000 0.00001 0.00000 0.00000 2.04027 R12 2.80523 -0.00001 0.00000 -0.00001 -0.00002 2.80521 R13 2.06777 0.00000 0.00000 0.00000 0.00000 2.06777 R14 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 R15 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R16 2.06001 0.00000 0.00001 0.00000 0.00000 2.06001 R17 2.05619 0.00000 0.00000 0.00000 0.00000 2.05619 R18 2.06120 0.00000 0.00000 0.00000 0.00000 2.06120 R19 2.69212 -0.00001 -0.00001 -0.00001 -0.00002 2.69210 R20 1.81743 0.00000 0.00001 0.00000 0.00000 1.81744 A1 1.89616 0.00000 0.00000 -0.00001 -0.00001 1.89615 A2 1.89572 0.00000 -0.00002 -0.00001 -0.00003 1.89569 A3 1.93118 0.00000 0.00000 0.00002 0.00001 1.93119 A4 1.89546 0.00000 0.00001 -0.00001 0.00000 1.89546 A5 1.91593 0.00000 0.00001 0.00000 0.00001 1.91594 A6 1.92866 0.00000 0.00001 0.00001 0.00001 1.92867 A7 1.90846 0.00000 0.00001 0.00001 0.00001 1.90847 A8 1.93421 0.00000 -0.00001 0.00002 0.00001 1.93422 A9 1.76463 0.00000 0.00000 -0.00001 -0.00001 1.76462 A10 1.96216 0.00000 -0.00001 0.00001 0.00001 1.96217 A11 1.94836 0.00000 0.00000 -0.00002 -0.00002 1.94834 A12 1.93645 0.00000 0.00001 -0.00001 -0.00001 1.93645 A13 1.87205 0.00000 0.00000 -0.00002 -0.00001 1.87204 A14 1.85891 0.00000 0.00000 0.00001 0.00001 1.85892 A15 2.06001 0.00000 -0.00003 0.00000 -0.00003 2.05998 A16 1.83873 0.00000 0.00000 -0.00001 -0.00001 1.83873 A17 1.89464 0.00000 0.00003 0.00000 0.00003 1.89467 A18 1.92662 0.00000 0.00000 0.00001 0.00001 1.92662 A19 2.07443 -0.00001 -0.00005 -0.00003 -0.00007 2.07436 A20 2.09175 0.00000 0.00002 0.00000 0.00002 2.09177 A21 2.08214 0.00000 0.00002 0.00001 0.00003 2.08217 A22 1.94613 0.00000 0.00000 0.00000 0.00000 1.94613 A23 1.95051 0.00000 0.00001 0.00000 0.00001 1.95052 A24 1.95278 0.00000 -0.00001 0.00000 0.00000 1.95277 A25 1.85249 0.00000 0.00000 0.00000 0.00000 1.85249 A26 1.88934 0.00000 0.00000 0.00000 0.00000 1.88935 A27 1.86764 0.00000 -0.00001 0.00000 -0.00001 1.86764 A28 1.91632 0.00000 0.00000 -0.00001 -0.00001 1.91631 A29 1.94072 0.00000 0.00000 0.00002 0.00002 1.94074 A30 1.92608 0.00000 0.00000 -0.00001 -0.00001 1.92607 A31 1.87901 0.00000 0.00000 0.00000 -0.00001 1.87901 A32 1.89278 0.00000 -0.00001 0.00000 -0.00001 1.89277 A33 1.90771 0.00000 0.00002 0.00001 0.00003 1.90774 A34 1.93628 0.00000 0.00001 0.00002 0.00003 1.93631 A35 1.76885 0.00000 0.00001 -0.00001 -0.00001 1.76885 D1 0.96027 0.00000 0.00016 0.00003 0.00019 0.96046 D2 3.13278 0.00000 0.00016 0.00006 0.00022 3.13300 D3 -1.09653 0.00000 0.00016 0.00005 0.00021 -1.09633 D4 -1.13237 0.00000 0.00016 0.00002 0.00019 -1.13219 D5 1.04014 0.00000 0.00016 0.00006 0.00021 1.04035 D6 3.09401 0.00000 0.00016 0.00005 0.00021 3.09421 D7 3.06062 0.00000 0.00014 0.00003 0.00017 3.06079 D8 -1.05005 0.00000 0.00014 0.00006 0.00020 -1.04985 D9 1.00382 0.00000 0.00014 0.00005 0.00019 1.00401 D10 0.80952 0.00000 0.00024 -0.00002 0.00022 0.80974 D11 -1.15240 0.00000 0.00024 -0.00001 0.00023 -1.15217 D12 2.95422 0.00000 0.00026 -0.00003 0.00024 2.95445 D13 -1.34657 0.00000 0.00025 -0.00005 0.00019 -1.34638 D14 2.97469 0.00000 0.00025 -0.00004 0.00020 2.97490 D15 0.79813 0.00000 0.00027 -0.00006 0.00021 0.79833 D16 2.74737 0.00000 0.00024 -0.00003 0.00021 2.74758 D17 0.78545 0.00000 0.00024 -0.00002 0.00022 0.78567 D18 -1.39112 0.00000 0.00026 -0.00004 0.00022 -1.39090 D19 -1.12905 0.00000 0.00019 0.00002 0.00021 -1.12884 D20 3.07652 0.00000 0.00020 0.00002 0.00022 3.07674 D21 0.95646 0.00000 0.00017 0.00001 0.00018 0.95664 D22 1.01260 0.00000 0.00019 0.00005 0.00025 1.01285 D23 -1.06500 0.00000 0.00020 0.00005 0.00025 -1.06476 D24 3.09812 0.00000 0.00017 0.00004 0.00021 3.09833 D25 -3.07486 0.00000 0.00020 0.00003 0.00022 -3.07463 D26 1.13072 0.00000 0.00020 0.00003 0.00022 1.13095 D27 -0.98934 0.00000 0.00018 0.00001 0.00019 -0.98915 D28 -3.09830 0.00000 0.00017 0.00003 0.00021 -3.09810 D29 1.15733 0.00000 0.00017 0.00004 0.00020 1.15754 D30 -1.04607 0.00000 0.00017 0.00004 0.00021 -1.04586 D31 0.67362 0.00000 0.00001 -0.00010 -0.00010 0.67353 D32 -2.75041 0.00000 -0.00003 -0.00015 -0.00019 -2.75060 D33 2.80689 0.00000 0.00002 -0.00012 -0.00010 2.80678 D34 -0.61715 0.00000 -0.00003 -0.00017 -0.00020 -0.61734 D35 -1.46912 0.00000 0.00003 -0.00013 -0.00009 -1.46921 D36 1.39003 0.00000 -0.00001 -0.00018 -0.00018 1.38985 D37 0.84491 0.00000 -0.00010 -0.00002 -0.00012 0.84480 D38 -1.22533 0.00000 -0.00011 -0.00001 -0.00012 -1.22545 D39 2.96378 0.00000 -0.00010 -0.00001 -0.00012 2.96367 D40 -2.58036 0.00000 -0.00015 -0.00007 -0.00022 -2.58059 D41 1.63257 0.00000 -0.00016 -0.00007 -0.00023 1.63234 D42 -0.46149 0.00000 -0.00015 -0.00007 -0.00023 -0.46172 D43 1.87341 0.00000 -0.00019 -0.00001 -0.00021 1.87320 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000738 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-2.579401D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5253 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5394 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5216 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4391 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0957 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1005 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4876 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0797 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4845 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0942 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0995 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0895 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0901 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0881 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0907 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4246 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9617 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6421 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6166 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.6483 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6018 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.7744 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5042 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.3468 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.822 -DE/DX = 0.0 ! ! A9 A(2,5,19) 101.1058 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.4236 -DE/DX = 0.0 ! ! A11 A(6,5,19) 111.6329 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.9506 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.2607 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.508 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.0296 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.3516 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.5548 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.3871 -DE/DX = 0.0 ! ! A19 A(6,9,10) 118.8563 -DE/DX = 0.0 ! ! A20 A(6,9,11) 119.8486 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.2976 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.505 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.7561 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.8858 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.1401 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.2514 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.008 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.7968 -DE/DX = 0.0 ! ! A29 A(5,15,17) 111.1953 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.3565 -DE/DX = 0.0 ! ! A31 A(16,15,17) 107.6594 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.4485 -DE/DX = 0.0 ! ! A33 A(17,15,18) 109.3039 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.9404 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.3479 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 55.0195 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.4953 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -62.8268 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.8802 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 59.5956 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 177.2735 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.3607 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.1634 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 57.5144 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 46.382 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -66.0278 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 169.2641 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -77.1527 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 170.4374 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 45.7294 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 157.4126 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 45.0028 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -79.7053 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.6901 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 176.2719 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.8012 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 58.0179 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -61.0202 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 177.5092 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -176.1763 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 64.7856 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -56.685 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -177.5196 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 66.3103 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -59.9355 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 38.5957 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -157.5869 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 160.8228 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -35.3599 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) -84.1744 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) 79.643 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 48.41 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -70.2065 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 169.8124 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -147.844 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 93.5395 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) -26.4417 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) 107.3383 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.608405 -1.642327 -1.542705 2 6 0 1.663423 -1.539372 -0.459337 3 1 0 1.329528 -2.470618 -0.003705 4 1 0 2.701831 -1.367958 -0.178622 5 6 0 0.784115 -0.387555 0.016846 6 6 0 -0.652967 -0.598546 -0.492946 7 1 0 -0.918489 -1.642787 -0.293967 8 1 0 -0.611682 -0.512248 -1.589273 9 6 0 -1.724686 0.275199 0.055668 10 1 0 -1.505686 1.316614 0.237788 11 6 0 -3.139369 -0.172022 0.007749 12 1 0 -3.248989 -1.196257 0.376856 13 1 0 -3.531721 -0.173649 -1.019415 14 1 0 -3.789735 0.474200 0.596284 15 6 0 0.848345 -0.248099 1.530705 16 1 0 0.424519 -1.135258 2.001510 17 1 0 0.275338 0.611935 1.871205 18 1 0 1.883452 -0.144459 1.858612 19 8 0 1.417750 0.730768 -0.630248 20 8 0 0.780293 1.953738 -0.273166 21 1 0 1.435971 2.345250 0.311433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089638 0.000000 3 H 1.769847 1.089177 0.000000 4 H 1.769627 1.089254 1.769088 0.000000 5 C 2.164742 1.525324 2.153381 2.162645 0.000000 6 C 2.702827 2.500389 2.770252 3.456221 1.539354 7 H 2.818606 2.589269 2.413117 3.632568 2.138007 8 H 2.491593 2.740044 3.180807 3.701560 2.131530 9 C 4.164277 3.877781 4.107465 4.727464 2.595156 10 H 4.650060 4.322718 4.737076 5.008346 2.862901 11 C 5.206445 5.015439 5.025407 5.965285 3.929411 12 H 5.241944 4.994872 4.767771 5.979155 4.129108 13 H 5.371382 5.400779 5.471698 6.402381 4.443651 14 H 6.180201 5.908109 5.936228 6.792236 4.690254 15 C 3.459395 2.508387 2.743273 2.758858 1.521625 16 H 3.770964 2.784594 2.573542 3.161215 2.151106 17 H 4.302737 3.462128 3.758822 3.742945 2.167136 18 H 3.726690 2.714237 3.030854 2.513368 2.158643 19 O 2.549609 2.289782 3.263314 2.501496 1.439053 20 O 3.902459 3.607824 4.466453 3.838608 2.359190 21 H 4.400947 3.966876 4.827342 3.953539 2.824875 6 7 8 9 10 6 C 0.000000 7 H 1.095689 0.000000 8 H 1.100493 1.746445 0.000000 9 C 1.487612 2.109709 2.136512 0.000000 10 H 2.220122 3.063596 2.735349 1.079664 0.000000 11 C 2.571928 2.680764 3.009225 1.484463 2.222133 12 H 2.802347 2.465892 3.359899 2.142859 3.061529 13 H 2.957183 3.084417 2.994331 2.150033 2.811807 14 H 3.489488 3.676716 3.981176 2.143897 2.460703 15 C 2.543995 2.897634 3.454811 3.011654 3.108283 16 H 2.769720 2.707484 3.788876 3.224092 3.584422 17 H 2.813579 3.346186 3.745064 2.722070 2.517274 18 H 3.488473 3.837897 4.271870 4.055291 4.030889 19 O 2.464507 3.347367 2.565816 3.248528 3.105348 20 O 2.935420 3.977598 3.122630 3.033240 2.427489 21 H 3.698191 4.670592 3.996356 3.786856 3.117188 11 12 13 14 15 11 C 0.000000 12 H 1.094218 0.000000 13 H 1.099549 1.753636 0.000000 14 H 1.089474 1.769458 1.759762 0.000000 15 C 4.269314 4.361022 5.068888 4.786089 0.000000 16 H 4.195736 4.017198 5.069764 4.724929 1.090109 17 H 3.968285 4.233618 4.844226 4.262537 1.088088 18 H 5.353054 5.444615 6.132535 5.844764 1.090739 19 O 4.689287 5.148412 5.046453 5.356129 2.439697 20 O 4.467832 5.155590 4.865812 4.881612 2.847221 21 H 5.230929 5.873278 5.726602 5.557875 2.925301 16 17 18 19 20 16 H 0.000000 17 H 1.758385 0.000000 18 H 1.769347 1.777166 0.000000 19 O 3.375606 2.752543 2.679054 0.000000 20 O 3.852613 2.579485 3.188083 1.424610 0.000000 21 H 3.999166 2.604675 2.965241 1.869130 0.961744 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 1.606880 -1.631376 -1.539613 2 6 0 1.654806 -1.540612 -0.454820 3 1 0 1.313556 -2.475283 -0.011824 4 1 0 2.691992 -1.377054 -0.165047 5 6 0 0.777390 -0.390099 0.027960 6 6 0 -0.657037 -0.588884 -0.494068 7 1 0 -0.928635 -1.634028 -0.308477 8 1 0 -0.607722 -0.490706 -1.589062 9 6 0 -1.728614 0.283660 0.056733 10 1 0 -1.506206 1.321993 0.251857 11 6 0 -3.144926 -0.156529 -0.005914 12 1 0 -3.261723 -1.184254 0.351089 13 1 0 -3.530110 -0.145046 -1.035725 14 1 0 -3.796466 0.486141 0.585207 15 6 0 0.831690 -0.267621 1.543675 16 1 0 0.400605 -1.157963 2.001707 17 1 0 0.260199 0.591224 1.889679 18 1 0 1.864942 -0.172337 1.879864 19 8 0 1.420547 0.732373 -0.602341 20 8 0 0.786124 1.954240 -0.236193 21 1 0 1.439464 2.336285 0.357220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6752787 1.3748503 1.1497656 ********************************************************************** 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 -- -19.30501 -19.30470 -10.34886 -10.28260 -10.28200 Alpha occ. eigenvalues -- -10.27763 -10.27462 -10.27393 -1.22924 -1.01919 Alpha occ. eigenvalues -- -0.90170 -0.85976 -0.79504 -0.78726 -0.68101 Alpha occ. eigenvalues -- -0.65754 -0.61366 -0.57275 -0.55126 -0.53804 Alpha occ. eigenvalues -- -0.52353 -0.50057 -0.49160 -0.47757 -0.47337 Alpha occ. eigenvalues -- -0.46464 -0.45227 -0.44076 -0.43213 -0.41056 Alpha occ. eigenvalues -- -0.37592 -0.35047 -0.26079 Alpha virt. eigenvalues -- 0.02921 0.03382 0.03505 0.04134 0.05108 Alpha virt. eigenvalues -- 0.05276 0.05662 0.06001 0.06421 0.07384 Alpha virt. eigenvalues -- 0.07706 0.08278 0.08341 0.10118 0.10633 Alpha virt. eigenvalues -- 0.11075 0.11515 0.12135 0.12427 0.12678 Alpha virt. eigenvalues -- 0.13080 0.13361 0.13810 0.13997 0.14639 Alpha virt. eigenvalues -- 0.14856 0.15498 0.16198 0.16342 0.16716 Alpha virt. eigenvalues -- 0.17303 0.17668 0.18150 0.18775 0.19415 Alpha virt. eigenvalues -- 0.19872 0.20945 0.21753 0.21986 0.22222 Alpha virt. eigenvalues -- 0.22920 0.23243 0.23436 0.24331 0.24760 Alpha virt. eigenvalues -- 0.25613 0.25824 0.26158 0.27349 0.27578 Alpha virt. eigenvalues -- 0.28214 0.28445 0.29616 0.29847 0.30623 Alpha virt. eigenvalues -- 0.30837 0.31139 0.31814 0.32119 0.32632 Alpha virt. eigenvalues -- 0.33101 0.33831 0.34361 0.34927 0.35122 Alpha virt. eigenvalues -- 0.35404 0.36010 0.36386 0.36760 0.36925 Alpha virt. eigenvalues -- 0.37362 0.38052 0.38428 0.38950 0.38969 Alpha virt. eigenvalues -- 0.39070 0.39812 0.39880 0.41069 0.41189 Alpha virt. eigenvalues -- 0.41711 0.42336 0.43028 0.43460 0.43509 Alpha virt. eigenvalues -- 0.43836 0.44085 0.44586 0.45212 0.45981 Alpha virt. eigenvalues -- 0.46252 0.46804 0.47704 0.47818 0.48117 Alpha virt. eigenvalues -- 0.48360 0.48644 0.49503 0.49682 0.50094 Alpha virt. eigenvalues -- 0.50527 0.50845 0.51232 0.51870 0.52224 Alpha virt. eigenvalues -- 0.53159 0.53345 0.54031 0.54444 0.54667 Alpha virt. eigenvalues -- 0.55789 0.56746 0.57262 0.57375 0.57994 Alpha virt. eigenvalues -- 0.58432 0.59111 0.59285 0.59760 0.61521 Alpha virt. eigenvalues -- 0.61720 0.62781 0.62875 0.63618 0.63921 Alpha virt. eigenvalues -- 0.64427 0.65274 0.67119 0.67334 0.68346 Alpha virt. eigenvalues -- 0.68914 0.69487 0.70440 0.71492 0.71869 Alpha virt. eigenvalues -- 0.72551 0.73969 0.74101 0.75308 0.75682 Alpha virt. eigenvalues -- 0.75941 0.76589 0.76975 0.77700 0.78314 Alpha virt. eigenvalues -- 0.79526 0.79649 0.80563 0.81484 0.81863 Alpha virt. eigenvalues -- 0.82047 0.82835 0.83896 0.84565 0.85507 Alpha virt. eigenvalues -- 0.85792 0.85952 0.86690 0.87478 0.87864 Alpha virt. eigenvalues -- 0.88053 0.88679 0.89901 0.90278 0.90785 Alpha virt. eigenvalues -- 0.90998 0.91484 0.91828 0.92889 0.93604 Alpha virt. eigenvalues -- 0.93955 0.94209 0.95373 0.95666 0.96228 Alpha virt. eigenvalues -- 0.96703 0.97359 0.97856 0.98114 0.99170 Alpha virt. eigenvalues -- 0.99650 1.00088 1.01080 1.02038 1.02627 Alpha virt. eigenvalues -- 1.03057 1.03470 1.03913 1.05267 1.05713 Alpha virt. eigenvalues -- 1.06494 1.06748 1.07512 1.08009 1.08652 Alpha virt. eigenvalues -- 1.09573 1.10093 1.10802 1.11611 1.12092 Alpha virt. eigenvalues -- 1.12585 1.13499 1.14282 1.14999 1.15421 Alpha virt. eigenvalues -- 1.16092 1.16422 1.17071 1.18056 1.18763 Alpha virt. eigenvalues -- 1.19043 1.19436 1.20303 1.20588 1.22190 Alpha virt. eigenvalues -- 1.22435 1.23544 1.24604 1.24904 1.25930 Alpha virt. eigenvalues -- 1.26625 1.26906 1.27664 1.28339 1.28870 Alpha virt. eigenvalues -- 1.29676 1.30778 1.31606 1.33354 1.33954 Alpha virt. eigenvalues -- 1.34883 1.35063 1.35645 1.36167 1.37533 Alpha virt. eigenvalues -- 1.37736 1.39196 1.39612 1.40743 1.41283 Alpha virt. eigenvalues -- 1.42038 1.43135 1.44031 1.45133 1.46237 Alpha virt. eigenvalues -- 1.46613 1.47107 1.47714 1.48141 1.50054 Alpha virt. eigenvalues -- 1.50245 1.51076 1.52265 1.52631 1.53689 Alpha virt. eigenvalues -- 1.54403 1.55121 1.55816 1.56436 1.56831 Alpha virt. eigenvalues -- 1.57079 1.58035 1.58592 1.59362 1.59751 Alpha virt. eigenvalues -- 1.60461 1.61007 1.61557 1.61759 1.62935 Alpha virt. eigenvalues -- 1.63559 1.64578 1.64797 1.65558 1.66172 Alpha virt. eigenvalues -- 1.67346 1.67962 1.68541 1.69335 1.69496 Alpha virt. eigenvalues -- 1.70038 1.70756 1.71375 1.73745 1.74056 Alpha virt. eigenvalues -- 1.74215 1.74946 1.75512 1.76381 1.77539 Alpha virt. eigenvalues -- 1.78169 1.79666 1.80482 1.81080 1.81862 Alpha virt. eigenvalues -- 1.81985 1.82638 1.84044 1.84256 1.84561 Alpha virt. eigenvalues -- 1.85735 1.86371 1.87434 1.88942 1.89826 Alpha virt. eigenvalues -- 1.90399 1.91699 1.92633 1.93176 1.93848 Alpha virt. eigenvalues -- 1.95199 1.96029 1.96797 1.98330 1.98914 Alpha virt. eigenvalues -- 2.00131 2.01295 2.03378 2.04596 2.05613 Alpha virt. eigenvalues -- 2.06486 2.06852 2.08314 2.09050 2.09791 Alpha virt. eigenvalues -- 2.10022 2.11024 2.12136 2.13333 2.14015 Alpha virt. eigenvalues -- 2.15114 2.16344 2.17536 2.18429 2.18783 Alpha virt. eigenvalues -- 2.20567 2.21861 2.22076 2.23665 2.23995 Alpha virt. eigenvalues -- 2.25049 2.25903 2.26508 2.27342 2.29182 Alpha virt. eigenvalues -- 2.31283 2.32785 2.33149 2.34436 2.35865 Alpha virt. eigenvalues -- 2.36834 2.38242 2.39174 2.40422 2.42206 Alpha virt. eigenvalues -- 2.44818 2.46243 2.47288 2.48332 2.49857 Alpha virt. eigenvalues -- 2.51487 2.51638 2.54840 2.56317 2.58192 Alpha virt. eigenvalues -- 2.60456 2.63150 2.66003 2.67736 2.68879 Alpha virt. eigenvalues -- 2.72307 2.73445 2.76379 2.77995 2.82355 Alpha virt. eigenvalues -- 2.84746 2.87406 2.89391 2.92186 2.92739 Alpha virt. eigenvalues -- 2.97852 3.00783 3.02319 3.03478 3.07111 Alpha virt. eigenvalues -- 3.09500 3.11588 3.12998 3.15308 3.16601 Alpha virt. eigenvalues -- 3.18202 3.19574 3.22933 3.24657 3.25354 Alpha virt. eigenvalues -- 3.28166 3.28254 3.31201 3.32092 3.32943 Alpha virt. eigenvalues -- 3.34665 3.36407 3.38275 3.38643 3.39976 Alpha virt. eigenvalues -- 3.40962 3.43661 3.44496 3.45027 3.46015 Alpha virt. eigenvalues -- 3.47288 3.47990 3.49678 3.50366 3.51675 Alpha virt. eigenvalues -- 3.52342 3.53523 3.53840 3.55270 3.56185 Alpha virt. eigenvalues -- 3.57989 3.58212 3.58806 3.59938 3.60103 Alpha virt. eigenvalues -- 3.62754 3.63664 3.65836 3.66302 3.66600 Alpha virt. eigenvalues -- 3.67676 3.68179 3.69495 3.70871 3.71381 Alpha virt. eigenvalues -- 3.71969 3.72645 3.73225 3.75399 3.76156 Alpha virt. eigenvalues -- 3.77951 3.78466 3.79234 3.80816 3.82419 Alpha virt. eigenvalues -- 3.83719 3.84457 3.86164 3.86553 3.88103 Alpha virt. eigenvalues -- 3.90095 3.90391 3.92154 3.92950 3.94608 Alpha virt. eigenvalues -- 3.94972 3.97032 3.97407 3.98498 3.99337 Alpha virt. eigenvalues -- 4.00812 4.03011 4.04362 4.05459 4.06856 Alpha virt. eigenvalues -- 4.07520 4.07966 4.08327 4.09126 4.10801 Alpha virt. eigenvalues -- 4.12118 4.13531 4.15519 4.17462 4.18542 Alpha virt. eigenvalues -- 4.20386 4.22194 4.22662 4.24246 4.24888 Alpha virt. eigenvalues -- 4.25495 4.26440 4.27493 4.29873 4.30943 Alpha virt. eigenvalues -- 4.32224 4.32785 4.36328 4.39253 4.39982 Alpha virt. eigenvalues -- 4.40995 4.41783 4.43895 4.45543 4.46482 Alpha virt. eigenvalues -- 4.47486 4.48946 4.50202 4.51176 4.52022 Alpha virt. eigenvalues -- 4.53302 4.55279 4.57229 4.58132 4.58929 Alpha virt. eigenvalues -- 4.60400 4.60856 4.63596 4.63701 4.65986 Alpha virt. eigenvalues -- 4.66294 4.67658 4.69910 4.70892 4.71230 Alpha virt. eigenvalues -- 4.73194 4.74643 4.76000 4.78136 4.80375 Alpha virt. eigenvalues -- 4.81100 4.82925 4.84116 4.86975 4.87549 Alpha virt. eigenvalues -- 4.88601 4.91235 4.92385 4.93319 4.96967 Alpha virt. eigenvalues -- 4.98167 4.99075 5.01000 5.02834 5.05040 Alpha virt. eigenvalues -- 5.06007 5.06672 5.08446 5.08808 5.10569 Alpha virt. eigenvalues -- 5.11777 5.14346 5.15596 5.17167 5.18450 Alpha virt. eigenvalues -- 5.20696 5.20820 5.22403 5.23640 5.24833 Alpha virt. eigenvalues -- 5.25426 5.27248 5.28218 5.29940 5.30217 Alpha virt. eigenvalues -- 5.30863 5.32630 5.35629 5.37598 5.40209 Alpha virt. eigenvalues -- 5.41402 5.43282 5.45018 5.46905 5.48507 Alpha virt. eigenvalues -- 5.51996 5.52587 5.55295 5.55966 5.58942 Alpha virt. eigenvalues -- 5.59462 5.62350 5.65842 5.67846 5.71756 Alpha virt. eigenvalues -- 5.77389 5.78416 5.83897 5.85533 5.87970 Alpha virt. eigenvalues -- 5.89421 5.92187 5.93207 5.96276 5.98290 Alpha virt. eigenvalues -- 5.98865 6.04184 6.05231 6.06188 6.08570 Alpha virt. eigenvalues -- 6.11555 6.13603 6.24587 6.34699 6.35525 Alpha virt. eigenvalues -- 6.39020 6.42013 6.47332 6.51776 6.54687 Alpha virt. eigenvalues -- 6.56696 6.58503 6.62722 6.66010 6.69238 Alpha virt. eigenvalues -- 6.70423 6.74282 6.75677 6.79191 6.86725 Alpha virt. eigenvalues -- 6.94643 6.96719 7.03215 7.03594 7.05863 Alpha virt. eigenvalues -- 7.13398 7.16117 7.20972 7.32284 7.42203 Alpha virt. eigenvalues -- 7.53317 7.68042 7.78838 7.88876 8.28549 Alpha virt. eigenvalues -- 8.45643 15.47171 15.70532 16.53990 17.16989 Alpha virt. eigenvalues -- 17.52991 18.15676 18.89184 19.79623 Beta occ. eigenvalues -- -19.30502 -19.30471 -10.34857 -10.28281 -10.27764 Beta occ. eigenvalues -- -10.27470 -10.27452 -10.27138 -1.22923 -1.01902 Beta occ. eigenvalues -- -0.89334 -0.84918 -0.79468 -0.78504 -0.67137 Beta occ. eigenvalues -- -0.64423 -0.61208 -0.56952 -0.54879 -0.53630 Beta occ. eigenvalues -- -0.51397 -0.49345 -0.48527 -0.47727 -0.46980 Beta occ. eigenvalues -- -0.46329 -0.44742 -0.43723 -0.42939 -0.40633 Beta occ. eigenvalues -- -0.37507 -0.35014 Beta virt. eigenvalues -- 0.02761 0.03155 0.03587 0.03754 0.04400 Beta virt. eigenvalues -- 0.05286 0.05558 0.06051 0.06317 0.06574 Beta virt. eigenvalues -- 0.07617 0.07948 0.08565 0.08720 0.10197 Beta virt. eigenvalues -- 0.10843 0.11185 0.11707 0.12246 0.12545 Beta virt. eigenvalues -- 0.12992 0.13173 0.13478 0.13966 0.14182 Beta virt. eigenvalues -- 0.14853 0.15007 0.15636 0.16359 0.16508 Beta virt. eigenvalues -- 0.17061 0.17453 0.17819 0.18638 0.18914 Beta virt. eigenvalues -- 0.19554 0.19996 0.21029 0.21864 0.22165 Beta virt. eigenvalues -- 0.22393 0.23079 0.23425 0.23661 0.24494 Beta virt. eigenvalues -- 0.24913 0.25845 0.26043 0.26392 0.27434 Beta virt. eigenvalues -- 0.27730 0.28372 0.28733 0.29756 0.29977 Beta virt. eigenvalues -- 0.30694 0.30995 0.31349 0.31944 0.32264 Beta virt. eigenvalues -- 0.32833 0.33350 0.33873 0.34733 0.35015 Beta virt. eigenvalues -- 0.35230 0.35639 0.36141 0.36744 0.36866 Beta virt. eigenvalues -- 0.37151 0.37614 0.38105 0.38584 0.39054 Beta virt. eigenvalues -- 0.39111 0.39240 0.39973 0.40145 0.41235 Beta virt. eigenvalues -- 0.41480 0.41869 0.42548 0.43132 0.43593 Beta virt. eigenvalues -- 0.43653 0.43933 0.44164 0.44573 0.45335 Beta virt. eigenvalues -- 0.46203 0.46363 0.46943 0.47808 0.47941 Beta virt. eigenvalues -- 0.48263 0.48488 0.48804 0.49586 0.49790 Beta virt. eigenvalues -- 0.50318 0.50633 0.50917 0.51414 0.51885 Beta virt. eigenvalues -- 0.52347 0.53225 0.53408 0.54209 0.54648 Beta virt. eigenvalues -- 0.54744 0.55793 0.56845 0.57385 0.57570 Beta virt. eigenvalues -- 0.58165 0.58461 0.59180 0.59446 0.59892 Beta virt. eigenvalues -- 0.61681 0.61859 0.62775 0.62910 0.63640 Beta virt. eigenvalues -- 0.64039 0.64435 0.65308 0.67291 0.67349 Beta virt. eigenvalues -- 0.68328 0.68962 0.69674 0.70424 0.71617 Beta virt. eigenvalues -- 0.72003 0.72543 0.74021 0.74183 0.75387 Beta virt. eigenvalues -- 0.75692 0.76093 0.76662 0.77151 0.77890 Beta virt. eigenvalues -- 0.78448 0.79491 0.79735 0.80707 0.81544 Beta virt. eigenvalues -- 0.81958 0.82045 0.82976 0.83915 0.84751 Beta virt. eigenvalues -- 0.85555 0.85801 0.86116 0.86716 0.87499 Beta virt. eigenvalues -- 0.87899 0.88095 0.88726 0.89908 0.90357 Beta virt. eigenvalues -- 0.90926 0.91064 0.91489 0.91968 0.92887 Beta virt. eigenvalues -- 0.93714 0.94075 0.94284 0.95398 0.95803 Beta virt. eigenvalues -- 0.96214 0.96842 0.97364 0.97860 0.98292 Beta virt. eigenvalues -- 0.99339 0.99787 1.00097 1.01180 1.02094 Beta virt. eigenvalues -- 1.02657 1.03132 1.03507 1.03965 1.05365 Beta virt. eigenvalues -- 1.05770 1.06492 1.06873 1.07644 1.08079 Beta virt. eigenvalues -- 1.08653 1.09649 1.10285 1.10745 1.11662 Beta virt. eigenvalues -- 1.12183 1.12586 1.13529 1.14367 1.15104 Beta virt. eigenvalues -- 1.15511 1.16067 1.16409 1.17070 1.18112 Beta virt. eigenvalues -- 1.18720 1.19053 1.19554 1.20415 1.20645 Beta virt. eigenvalues -- 1.22208 1.22472 1.23656 1.24701 1.24939 Beta virt. eigenvalues -- 1.25905 1.26552 1.26940 1.27720 1.28508 Beta virt. eigenvalues -- 1.28920 1.29838 1.30817 1.31587 1.33362 Beta virt. eigenvalues -- 1.33975 1.34917 1.35073 1.35678 1.36273 Beta virt. eigenvalues -- 1.37646 1.37789 1.39288 1.39569 1.40724 Beta virt. eigenvalues -- 1.41401 1.42099 1.43160 1.44065 1.45159 Beta virt. eigenvalues -- 1.46357 1.46820 1.47226 1.47853 1.48253 Beta virt. eigenvalues -- 1.50196 1.50394 1.51121 1.52361 1.52625 Beta virt. eigenvalues -- 1.53848 1.54470 1.55109 1.55888 1.56597 Beta virt. eigenvalues -- 1.56904 1.57268 1.58140 1.58835 1.59523 Beta virt. eigenvalues -- 1.59892 1.60528 1.61080 1.61672 1.61845 Beta virt. eigenvalues -- 1.63051 1.63599 1.64645 1.64885 1.65603 Beta virt. eigenvalues -- 1.66267 1.67477 1.68158 1.68644 1.69428 Beta virt. eigenvalues -- 1.69584 1.70143 1.70944 1.71476 1.73809 Beta virt. eigenvalues -- 1.74219 1.74370 1.75389 1.75708 1.76447 Beta virt. eigenvalues -- 1.77640 1.78328 1.79807 1.80582 1.81169 Beta virt. eigenvalues -- 1.81964 1.82152 1.82808 1.84137 1.84460 Beta virt. eigenvalues -- 1.84812 1.85913 1.86680 1.87593 1.89116 Beta virt. eigenvalues -- 1.89885 1.90460 1.91848 1.92702 1.93385 Beta virt. eigenvalues -- 1.94008 1.95368 1.96060 1.97017 1.98621 Beta virt. eigenvalues -- 1.99106 2.00142 2.01405 2.03533 2.04716 Beta virt. eigenvalues -- 2.05706 2.06561 2.07014 2.08614 2.09113 Beta virt. eigenvalues -- 2.09918 2.10295 2.11160 2.12372 2.13638 Beta virt. eigenvalues -- 2.14105 2.15259 2.16449 2.17628 2.18759 Beta virt. eigenvalues -- 2.18911 2.20642 2.21921 2.22438 2.23782 Beta virt. eigenvalues -- 2.24066 2.25142 2.25999 2.26688 2.27683 Beta virt. eigenvalues -- 2.29491 2.31341 2.32836 2.33391 2.34730 Beta virt. eigenvalues -- 2.36009 2.36902 2.38423 2.39468 2.40653 Beta virt. eigenvalues -- 2.42260 2.44953 2.46323 2.47348 2.48503 Beta virt. eigenvalues -- 2.50046 2.51575 2.51741 2.54969 2.56402 Beta virt. eigenvalues -- 2.58377 2.60630 2.63373 2.66059 2.67820 Beta virt. eigenvalues -- 2.69077 2.72525 2.73664 2.76538 2.78177 Beta virt. eigenvalues -- 2.82404 2.84994 2.87552 2.89557 2.92302 Beta virt. eigenvalues -- 2.93028 2.98065 3.01121 3.02649 3.04424 Beta virt. eigenvalues -- 3.07459 3.10405 3.12477 3.14014 3.15829 Beta virt. eigenvalues -- 3.17354 3.18396 3.19710 3.23332 3.25298 Beta virt. eigenvalues -- 3.25460 3.28521 3.28603 3.31514 3.32572 Beta virt. eigenvalues -- 3.33780 3.35144 3.36562 3.38588 3.39104 Beta virt. eigenvalues -- 3.40593 3.41616 3.44173 3.45111 3.45352 Beta virt. eigenvalues -- 3.46343 3.47579 3.48252 3.50235 3.50947 Beta virt. eigenvalues -- 3.51967 3.52864 3.53834 3.54474 3.55613 Beta virt. eigenvalues -- 3.56341 3.58256 3.58450 3.58996 3.60158 Beta virt. eigenvalues -- 3.60595 3.63242 3.64169 3.66044 3.66586 Beta virt. eigenvalues -- 3.66822 3.68026 3.68509 3.69837 3.71381 Beta virt. eigenvalues -- 3.71761 3.72388 3.73220 3.73749 3.75633 Beta virt. eigenvalues -- 3.76823 3.78231 3.79141 3.79613 3.81148 Beta virt. eigenvalues -- 3.83312 3.84327 3.84893 3.86675 3.86868 Beta virt. eigenvalues -- 3.88534 3.90486 3.91132 3.92358 3.93249 Beta virt. eigenvalues -- 3.94780 3.95512 3.97327 3.97949 3.99122 Beta virt. eigenvalues -- 3.99911 4.01014 4.03341 4.04684 4.05704 Beta virt. eigenvalues -- 4.07003 4.07780 4.08268 4.08774 4.09353 Beta virt. eigenvalues -- 4.11183 4.12367 4.14014 4.16200 4.17735 Beta virt. eigenvalues -- 4.18928 4.20880 4.22702 4.23199 4.24496 Beta virt. eigenvalues -- 4.25032 4.25666 4.26647 4.27629 4.30189 Beta virt. eigenvalues -- 4.31240 4.32409 4.33150 4.36634 4.39650 Beta virt. eigenvalues -- 4.40306 4.41330 4.41962 4.44124 4.45881 Beta virt. eigenvalues -- 4.46698 4.47656 4.49103 4.50500 4.51523 Beta virt. eigenvalues -- 4.52329 4.53629 4.55691 4.57421 4.58403 Beta virt. eigenvalues -- 4.59362 4.60660 4.61180 4.63756 4.64038 Beta virt. eigenvalues -- 4.66120 4.66515 4.67918 4.70044 4.71175 Beta virt. eigenvalues -- 4.71376 4.73348 4.74929 4.76326 4.78376 Beta virt. eigenvalues -- 4.80593 4.81327 4.83200 4.84347 4.87278 Beta virt. eigenvalues -- 4.87675 4.88722 4.91513 4.92658 4.93631 Beta virt. eigenvalues -- 4.97118 4.98391 4.99389 5.01427 5.03090 Beta virt. eigenvalues -- 5.05172 5.06181 5.06862 5.08933 5.08997 Beta virt. eigenvalues -- 5.10904 5.12409 5.14598 5.15738 5.17361 Beta virt. eigenvalues -- 5.18725 5.21069 5.21233 5.22654 5.23873 Beta virt. eigenvalues -- 5.25397 5.25531 5.27567 5.28425 5.30143 Beta virt. eigenvalues -- 5.30385 5.31102 5.32916 5.35897 5.37842 Beta virt. eigenvalues -- 5.40452 5.41583 5.43463 5.45103 5.47035 Beta virt. eigenvalues -- 5.48633 5.52231 5.52943 5.55511 5.56169 Beta virt. eigenvalues -- 5.59022 5.59758 5.62595 5.66090 5.68053 Beta virt. eigenvalues -- 5.71825 5.77961 5.78679 5.83988 5.85578 Beta virt. eigenvalues -- 5.88282 5.89533 5.92469 5.93369 5.96332 Beta virt. eigenvalues -- 5.98336 5.99120 6.04522 6.05405 6.06443 Beta virt. eigenvalues -- 6.08803 6.11778 6.13653 6.24690 6.35059 Beta virt. eigenvalues -- 6.35619 6.39329 6.42127 6.47343 6.52029 Beta virt. eigenvalues -- 6.54752 6.56753 6.58521 6.62789 6.66017 Beta virt. eigenvalues -- 6.69290 6.70462 6.74308 6.75691 6.79197 Beta virt. eigenvalues -- 6.86727 6.94644 6.96721 7.03218 7.03599 Beta virt. eigenvalues -- 7.05863 7.13401 7.16117 7.20974 7.32283 Beta virt. eigenvalues -- 7.42205 7.53317 7.68041 7.78837 7.88875 Beta virt. eigenvalues -- 8.28548 8.45642 15.47230 15.70532 16.55489 Beta virt. eigenvalues -- 17.16994 17.53037 18.15680 18.89445 19.79882 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.456174 0.483248 -0.003107 -0.021553 -0.118573 -0.036113 2 C 0.483248 7.237714 0.436423 0.446395 -0.929389 -0.046249 3 H -0.003107 0.436423 0.347765 0.014353 -0.043946 0.001558 4 H -0.021553 0.446395 0.014353 0.390748 -0.067048 0.010902 5 C -0.118573 -0.929389 -0.043946 -0.067048 6.633091 -0.252780 6 C -0.036113 -0.046249 0.001558 0.010902 -0.252780 6.252701 7 H -0.011857 0.019107 0.005143 0.002178 0.008221 0.369638 8 H -0.037189 -0.143746 -0.008361 -0.003726 -0.082312 0.482845 9 C 0.014084 -0.015206 -0.000785 -0.006030 0.093739 -0.295973 10 H -0.001851 -0.010424 0.001529 -0.000941 0.054226 -0.033967 11 C 0.000744 -0.002189 0.000462 0.000953 -0.035273 0.003159 12 H 0.000011 -0.000590 0.000000 0.000011 0.002522 -0.016661 13 H 0.000074 0.001056 0.000126 0.000096 -0.001033 -0.002089 14 H 0.000116 0.000309 -0.000081 0.000038 -0.005809 0.006089 15 C 0.021046 -0.095888 -0.022326 -0.046404 -0.603292 -0.064651 16 H -0.005181 -0.036630 -0.002873 -0.000065 0.072631 0.002543 17 H 0.003337 0.057803 0.001467 -0.000624 -0.133045 -0.054599 18 H 0.002152 -0.060984 -0.007496 -0.015926 -0.123151 0.001614 19 O 0.043631 0.078746 -0.003897 0.003319 -0.688688 0.234874 20 O -0.006983 0.021917 0.002878 0.002426 -0.080945 0.040578 21 H -0.001095 -0.009710 -0.000189 -0.000603 0.021525 -0.013878 7 8 9 10 11 12 1 H -0.011857 -0.037189 0.014084 -0.001851 0.000744 0.000011 2 C 0.019107 -0.143746 -0.015206 -0.010424 -0.002189 -0.000590 3 H 0.005143 -0.008361 -0.000785 0.001529 0.000462 0.000000 4 H 0.002178 -0.003726 -0.006030 -0.000941 0.000953 0.000011 5 C 0.008221 -0.082312 0.093739 0.054226 -0.035273 0.002522 6 C 0.369638 0.482845 -0.295973 -0.033967 0.003159 -0.016661 7 H 0.476906 -0.020899 -0.101519 0.013133 -0.010872 -0.006363 8 H -0.020899 0.541156 -0.138986 -0.004987 -0.024753 -0.003510 9 C -0.101519 -0.138986 7.194121 0.207307 -0.270309 -0.004948 10 H 0.013133 -0.004987 0.207307 0.652922 -0.157381 0.002059 11 C -0.010872 -0.024753 -0.270309 -0.157381 6.294266 0.407152 12 H -0.006363 -0.003510 -0.004948 0.002059 0.407152 0.361735 13 H 0.000251 -0.001445 -0.042388 -0.008478 0.407436 0.013958 14 H -0.002649 0.000994 -0.055961 -0.036037 0.450988 -0.007151 15 C -0.005106 0.031500 -0.006820 -0.033026 -0.008208 0.002879 16 H -0.001301 0.007231 -0.020169 0.002489 0.000370 0.000364 17 H 0.008599 -0.006452 -0.042692 -0.010654 -0.000540 -0.000665 18 H -0.004231 0.006390 0.030305 -0.001861 -0.003182 0.000061 19 O -0.004822 -0.002200 -0.014708 0.019945 -0.001554 -0.000322 20 O 0.001708 0.007909 0.008085 -0.126100 0.011107 -0.000166 21 H -0.000341 -0.001091 0.012829 0.006281 -0.000240 0.000111 13 14 15 16 17 18 1 H 0.000074 0.000116 0.021046 -0.005181 0.003337 0.002152 2 C 0.001056 0.000309 -0.095888 -0.036630 0.057803 -0.060984 3 H 0.000126 -0.000081 -0.022326 -0.002873 0.001467 -0.007496 4 H 0.000096 0.000038 -0.046404 -0.000065 -0.000624 -0.015926 5 C -0.001033 -0.005809 -0.603292 0.072631 -0.133045 -0.123151 6 C -0.002089 0.006089 -0.064651 0.002543 -0.054599 0.001614 7 H 0.000251 -0.002649 -0.005106 -0.001301 0.008599 -0.004231 8 H -0.001445 0.000994 0.031500 0.007231 -0.006452 0.006390 9 C -0.042388 -0.055961 -0.006820 -0.020169 -0.042692 0.030305 10 H -0.008478 -0.036037 -0.033026 0.002489 -0.010654 -0.001861 11 C 0.407436 0.450988 -0.008208 0.000370 -0.000540 -0.003182 12 H 0.013958 -0.007151 0.002879 0.000364 -0.000665 0.000061 13 H 0.345046 -0.001533 0.000394 -0.000055 -0.000213 0.000056 14 H -0.001533 0.367559 0.000234 -0.000048 0.001002 -0.000350 15 C 0.000394 0.000234 6.820010 0.381581 0.422444 0.516578 16 H -0.000055 -0.000048 0.381581 0.372972 -0.008920 -0.013146 17 H -0.000213 0.001002 0.422444 -0.008920 0.438980 -0.041584 18 H 0.000056 -0.000350 0.516578 -0.013146 -0.041584 0.493737 19 O -0.000541 0.000153 0.107439 -0.007356 0.015219 0.016876 20 O 0.001056 0.001614 -0.025022 -0.006779 0.014526 0.002540 21 H -0.000144 -0.000036 0.005446 -0.000593 -0.006872 0.003068 19 20 21 1 H 0.043631 -0.006983 -0.001095 2 C 0.078746 0.021917 -0.009710 3 H -0.003897 0.002878 -0.000189 4 H 0.003319 0.002426 -0.000603 5 C -0.688688 -0.080945 0.021525 6 C 0.234874 0.040578 -0.013878 7 H -0.004822 0.001708 -0.000341 8 H -0.002200 0.007909 -0.001091 9 C -0.014708 0.008085 0.012829 10 H 0.019945 -0.126100 0.006281 11 C -0.001554 0.011107 -0.000240 12 H -0.000322 -0.000166 0.000111 13 H -0.000541 0.001056 -0.000144 14 H 0.000153 0.001614 -0.000036 15 C 0.107439 -0.025022 0.005446 16 H -0.007356 -0.006779 -0.000593 17 H 0.015219 0.014526 -0.006872 18 H 0.016876 0.002540 0.003068 19 O 9.043286 -0.220941 0.032940 20 O -0.220941 8.450538 0.174925 21 H 0.032940 0.174925 0.652220 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000808 -0.007860 -0.001112 0.001377 0.011429 -0.002818 2 C -0.007860 0.015028 0.001221 0.006810 -0.011839 0.004094 3 H -0.001112 0.001221 0.000791 0.000604 -0.002226 0.000603 4 H 0.001377 0.006810 0.000604 -0.004196 -0.008523 0.003181 5 C 0.011429 -0.011839 -0.002226 -0.008523 0.042603 0.009445 6 C -0.002818 0.004094 0.000603 0.003181 0.009445 -0.082594 7 H -0.002886 0.000042 0.000095 0.001270 -0.006065 0.011366 8 H 0.003878 -0.000636 -0.000146 -0.001138 0.006549 0.005406 9 C 0.000023 -0.008839 -0.000448 -0.000737 -0.022307 -0.020321 10 H 0.000020 -0.000624 0.000020 -0.000055 0.008793 0.006134 11 C 0.000141 0.001287 0.000175 -0.000142 -0.001696 0.033656 12 H 0.000008 -0.000004 -0.000001 -0.000032 0.000264 0.006130 13 H 0.000022 0.000090 0.000042 -0.000018 0.000460 0.002347 14 H 0.000005 0.000039 -0.000015 0.000000 -0.000770 0.001498 15 C -0.001988 0.002553 -0.000116 0.003208 -0.019268 0.013548 16 H -0.000245 0.001202 0.000044 0.000357 -0.003969 0.005203 17 H -0.000638 0.002069 0.000117 0.000432 -0.004205 0.008907 18 H 0.001945 -0.004903 -0.000075 -0.003068 0.007366 -0.015756 19 O -0.001439 -0.000335 0.000157 0.001272 -0.003663 0.003487 20 O 0.000321 0.000571 0.000111 -0.000372 0.001104 -0.001401 21 H -0.000038 -0.000033 -0.000007 0.000085 0.000080 0.000285 7 8 9 10 11 12 1 H -0.002886 0.003878 0.000023 0.000020 0.000141 0.000008 2 C 0.000042 -0.000636 -0.008839 -0.000624 0.001287 -0.000004 3 H 0.000095 -0.000146 -0.000448 0.000020 0.000175 -0.000001 4 H 0.001270 -0.001138 -0.000737 -0.000055 -0.000142 -0.000032 5 C -0.006065 0.006549 -0.022307 0.008793 -0.001696 0.000264 6 C 0.011366 0.005406 -0.020321 0.006134 0.033656 0.006130 7 H 0.023094 -0.000560 -0.035568 0.001652 0.005467 0.001351 8 H -0.000560 0.018329 0.040707 0.000788 0.000443 0.001255 9 C -0.035568 0.040707 1.327985 -0.072131 -0.097466 -0.019967 10 H 0.001652 0.000788 -0.072131 -0.072382 0.010113 0.000254 11 C 0.005467 0.000443 -0.097466 0.010113 -0.039343 0.004916 12 H 0.001351 0.001255 -0.019967 0.000254 0.004916 0.007224 13 H -0.000588 -0.001340 -0.008225 0.002709 0.015802 -0.000121 14 H 0.000536 -0.000138 -0.001211 -0.002280 0.004446 0.003047 15 C 0.004532 0.001892 -0.015693 -0.005403 -0.000511 -0.000537 16 H 0.001540 -0.000248 -0.009062 -0.000644 0.000314 -0.000129 17 H 0.002730 -0.000221 -0.023178 -0.000555 0.001787 0.000040 18 H -0.003020 0.000288 0.024714 0.001071 -0.001898 0.000055 19 O 0.000669 -0.000215 -0.002218 -0.001568 0.000208 -0.000054 20 O -0.000177 -0.000616 -0.001648 0.003748 -0.000332 0.000089 21 H -0.000017 0.000090 -0.000250 -0.000177 0.000153 0.000007 13 14 15 16 17 18 1 H 0.000022 0.000005 -0.001988 -0.000245 -0.000638 0.001945 2 C 0.000090 0.000039 0.002553 0.001202 0.002069 -0.004903 3 H 0.000042 -0.000015 -0.000116 0.000044 0.000117 -0.000075 4 H -0.000018 0.000000 0.003208 0.000357 0.000432 -0.003068 5 C 0.000460 -0.000770 -0.019268 -0.003969 -0.004205 0.007366 6 C 0.002347 0.001498 0.013548 0.005203 0.008907 -0.015756 7 H -0.000588 0.000536 0.004532 0.001540 0.002730 -0.003020 8 H -0.001340 -0.000138 0.001892 -0.000248 -0.000221 0.000288 9 C -0.008225 -0.001211 -0.015693 -0.009062 -0.023178 0.024714 10 H 0.002709 -0.002280 -0.005403 -0.000644 -0.000555 0.001071 11 C 0.015802 0.004446 -0.000511 0.000314 0.001787 -0.001898 12 H -0.000121 0.003047 -0.000537 -0.000129 0.000040 0.000055 13 H 0.036521 -0.004484 -0.000397 0.000024 -0.000487 0.000075 14 H -0.004484 0.006272 0.000806 0.000023 0.000723 -0.000229 15 C -0.000397 0.000806 0.044175 0.004021 0.007808 -0.024083 16 H 0.000024 0.000023 0.004021 0.003640 0.003940 -0.011216 17 H -0.000487 0.000723 0.007808 0.003940 0.008169 -0.018444 18 H 0.000075 -0.000229 -0.024083 -0.011216 -0.018444 0.051362 19 O 0.000009 0.000042 0.001140 0.000365 0.000510 -0.001123 20 O -0.000022 -0.000139 -0.000933 -0.000290 -0.001386 0.000718 21 H 0.000008 0.000001 -0.000121 0.000079 0.000575 -0.000522 19 20 21 1 H -0.001439 0.000321 -0.000038 2 C -0.000335 0.000571 -0.000033 3 H 0.000157 0.000111 -0.000007 4 H 0.001272 -0.000372 0.000085 5 C -0.003663 0.001104 0.000080 6 C 0.003487 -0.001401 0.000285 7 H 0.000669 -0.000177 -0.000017 8 H -0.000215 -0.000616 0.000090 9 C -0.002218 -0.001648 -0.000250 10 H -0.001568 0.003748 -0.000177 11 C 0.000208 -0.000332 0.000153 12 H -0.000054 0.000089 0.000007 13 H 0.000009 -0.000022 0.000008 14 H 0.000042 -0.000139 0.000001 15 C 0.001140 -0.000933 -0.000121 16 H 0.000365 -0.000290 0.000079 17 H 0.000510 -0.001386 0.000575 18 H -0.001123 0.000718 -0.000522 19 O 0.000100 0.001219 -0.000875 20 O 0.001219 -0.003030 0.002426 21 H -0.000875 0.002426 -0.001690 Mulliken charges and spin densities: 1 2 1 H 0.218885 -0.000664 2 C -1.431714 -0.000068 3 H 0.281358 -0.000167 4 H 0.291503 0.000314 5 C 2.279328 0.003561 6 C -0.589541 -0.007602 7 H 0.265076 0.005463 8 H 0.401633 0.074367 9 C -0.543975 1.054161 10 H 0.465817 -0.120516 11 C -1.062134 -0.062480 12 H 0.249513 0.003794 13 H 0.288371 0.042426 14 H 0.280557 0.008172 15 C -1.398807 0.014634 16 H 0.262937 -0.005051 17 H 0.343483 -0.011307 18 H 0.198532 0.003256 19 O -0.651399 -0.002311 20 O -0.274870 -0.000038 21 H 0.125448 0.000058 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.639968 -0.000585 5 C 2.279328 0.003561 6 C 0.077167 0.072228 9 C -0.078158 0.933645 11 C -0.243693 -0.008088 15 C -0.593855 0.001531 19 O -0.651399 -0.002311 20 O -0.149422 0.000020 Electronic spatial extent (au): = 1179.7984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1758 Y= -0.8065 Z= 1.4146 Tot= 1.6378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9970 YY= -48.4743 ZZ= -51.9642 XY= 1.0614 XZ= 2.8063 YZ= 3.2700 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1482 YY= 1.6709 ZZ= -1.8191 XY= 1.0614 XZ= 2.8063 YZ= 3.2700 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.9127 YYY= 17.2812 ZZZ= -5.1753 XYY= 9.8078 XXY= 8.2705 XXZ= 3.2694 XZZ= 3.1265 YZZ= 2.7114 YYZ= 7.4057 XYZ= 4.1837 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.1197 YYYY= -365.5584 ZZZZ= -240.4305 XXXY= 11.6446 XXXZ= 3.6450 YYYX= 34.0069 YYYZ= 10.4714 ZZZX= -1.1534 ZZZY= -0.1238 XXYY= -208.7813 XXZZ= -198.2428 YYZZ= -105.7306 XXYZ= 7.2776 YYXZ= 4.1565 ZZXY= 2.6183 N-N= 4.124356762415D+02 E-N=-1.727540219687D+03 KE= 3.844595672582D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.10205 -0.03642 -0.03404 2 C(13) -0.00147 -1.65209 -0.58951 -0.55108 3 H(1) 0.00017 0.78209 0.27907 0.26088 4 H(1) 0.00009 0.39484 0.14089 0.13170 5 C(13) 0.01265 14.21710 5.07302 4.74231 6 C(13) -0.02667 -29.97690 -10.69650 -9.99922 7 H(1) 0.00669 29.90438 10.67063 9.97503 8 H(1) 0.02615 116.89375 41.71059 38.99156 9 C(13) 0.04423 49.72699 17.74383 16.58714 10 H(1) -0.01261 -56.35058 -20.10729 -18.79653 11 C(13) -0.02682 -30.15147 -10.75880 -10.05745 12 H(1) 0.01170 52.28858 18.65786 17.44159 13 H(1) 0.02855 127.63265 45.54250 42.57367 14 H(1) 0.00340 15.20372 5.42507 5.07142 15 C(13) 0.00159 1.79103 0.63908 0.59742 16 H(1) 0.00003 0.13856 0.04944 0.04622 17 H(1) 0.00055 2.43650 0.86940 0.81273 18 H(1) 0.00020 0.88909 0.31725 0.29657 19 O(17) 0.00077 -0.46711 -0.16668 -0.15581 20 O(17) 0.00085 -0.51481 -0.18370 -0.17172 21 H(1) 0.00005 0.24348 0.08688 0.08122 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002383 -0.001104 -0.001279 2 Atom 0.002686 -0.002127 -0.000560 3 Atom 0.001225 0.000761 -0.001986 4 Atom 0.002257 -0.001130 -0.001126 5 Atom 0.026425 -0.013043 -0.013382 6 Atom 0.003494 -0.006368 0.002873 7 Atom -0.004927 0.012000 -0.007073 8 Atom -0.000297 -0.004993 0.005291 9 Atom -0.529923 -0.410452 0.940374 10 Atom -0.066270 0.064775 0.001495 11 Atom 0.011315 -0.011234 -0.000081 12 Atom 0.005642 0.003157 -0.008798 13 Atom 0.009369 -0.008278 -0.001091 14 Atom 0.016146 -0.008632 -0.007514 15 Atom 0.007964 -0.004977 -0.002987 16 Atom 0.001833 -0.001077 -0.000755 17 Atom 0.007358 -0.006501 -0.000857 18 Atom 0.003447 -0.002553 -0.000894 19 Atom 0.005533 -0.003563 -0.001970 20 Atom 0.002131 0.001313 -0.003444 21 Atom 0.002284 -0.000074 -0.002210 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002569 -0.001291 0.000825 2 Atom -0.002150 -0.001587 0.000267 3 Atom -0.002984 -0.000022 0.000124 4 Atom -0.001337 -0.000092 0.000167 5 Atom -0.000231 0.002862 0.001288 6 Atom -0.010362 -0.012457 0.003622 7 Atom -0.009957 -0.001642 0.006116 8 Atom -0.007079 -0.008431 0.006487 9 Atom -0.062046 0.202836 -0.461833 10 Atom 0.026682 0.016733 0.009535 11 Atom 0.007249 0.007383 -0.001883 12 Atom 0.012952 -0.001775 -0.000323 13 Atom 0.004774 0.008982 0.002268 14 Atom -0.002585 -0.004572 -0.000721 15 Atom -0.006520 0.001047 0.002897 16 Atom -0.004141 0.005062 -0.003474 17 Atom 0.001194 0.010420 0.002482 18 Atom -0.000483 0.002700 0.000189 19 Atom 0.001426 -0.000289 0.000781 20 Atom 0.005384 0.000611 0.000320 21 Atom 0.003209 0.000341 0.000155 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.325 -0.473 -0.442 0.4306 0.8903 -0.1483 1 H(1) Bbb -0.0017 -0.901 -0.321 -0.300 0.3077 0.0097 0.9514 Bcc 0.0042 2.226 0.794 0.743 0.8485 -0.4553 -0.2698 Baa -0.0030 -0.402 -0.143 -0.134 0.3866 0.9096 0.1521 2 C(13) Bbb -0.0011 -0.141 -0.050 -0.047 0.2462 -0.2607 0.9335 Bcc 0.0040 0.543 0.194 0.181 0.8888 -0.3234 -0.3248 Baa -0.0021 -1.105 -0.394 -0.368 -0.4897 -0.5459 0.6798 3 H(1) Bbb -0.0019 -1.023 -0.365 -0.341 0.4709 0.4905 0.7332 Bcc 0.0040 2.128 0.759 0.710 0.7337 -0.6792 -0.0169 Baa -0.0016 -0.868 -0.310 -0.290 0.3100 0.9176 -0.2487 4 H(1) Bbb -0.0011 -0.586 -0.209 -0.196 0.1156 0.2233 0.9679 Bcc 0.0027 1.455 0.519 0.485 0.9437 -0.3288 -0.0369 Baa -0.0146 -1.965 -0.701 -0.656 -0.0575 -0.6308 0.7739 5 C(13) Bbb -0.0120 -1.608 -0.574 -0.536 -0.0422 0.7760 0.6293 Bcc 0.0266 3.574 1.275 1.192 0.9975 -0.0035 0.0712 Baa -0.0141 -1.896 -0.677 -0.632 0.6371 0.7025 0.3171 6 C(13) Bbb -0.0054 -0.730 -0.261 -0.244 0.3095 -0.6100 0.7295 Bcc 0.0196 2.626 0.937 0.876 0.7059 -0.3666 -0.6061 Baa -0.0102 -5.451 -1.945 -1.818 0.7078 0.4639 -0.5328 7 H(1) Bbb -0.0079 -4.233 -1.510 -1.412 0.5830 0.0423 0.8114 Bcc 0.0182 9.684 3.456 3.230 -0.3989 0.8849 0.2405 Baa -0.0101 -5.398 -1.926 -1.801 0.5606 0.8270 -0.0414 8 H(1) Bbb -0.0056 -2.973 -1.061 -0.992 0.6086 -0.3776 0.6979 Bcc 0.0157 8.371 2.987 2.792 -0.5615 0.4165 0.7150 Baa -0.5574 -74.804 -26.692 -24.952 0.9805 -0.1058 -0.1654 9 C(13) Bbb -0.5532 -74.228 -26.486 -24.760 0.1487 0.9503 0.2737 Bcc 1.1106 149.032 53.178 49.712 0.1282 -0.2929 0.9475 Baa -0.0743 -39.666 -14.154 -13.231 0.9663 -0.1722 -0.1916 10 H(1) Bbb 0.0021 1.100 0.393 0.367 0.1535 -0.2121 0.9651 Bcc 0.0723 38.566 13.761 12.864 0.2068 0.9620 0.1785 Baa -0.0145 -1.950 -0.696 -0.651 -0.3339 0.8977 0.2875 11 C(13) Bbb -0.0016 -0.220 -0.078 -0.073 -0.2838 -0.3866 0.8775 Bcc 0.0162 2.170 0.774 0.724 0.8989 0.2114 0.3838 Baa -0.0097 -5.182 -1.849 -1.729 0.4718 -0.4559 0.7547 12 H(1) Bbb -0.0078 -4.155 -1.483 -1.386 -0.4790 0.5862 0.6535 Bcc 0.0175 9.337 3.332 3.115 0.7403 0.6698 -0.0582 Baa -0.0095 -5.061 -1.806 -1.688 -0.2460 0.9693 0.0013 13 H(1) Bbb -0.0062 -3.311 -1.181 -1.104 -0.4681 -0.1200 0.8755 Bcc 0.0157 8.372 2.987 2.793 0.8487 0.2148 0.4833 Baa -0.0098 -5.237 -1.869 -1.747 0.1839 0.7725 0.6078 14 H(1) Bbb -0.0074 -3.953 -1.411 -1.319 0.0813 -0.6281 0.7738 Bcc 0.0172 9.190 3.279 3.065 0.9796 -0.0929 -0.1783 Baa -0.0092 -1.236 -0.441 -0.412 0.3416 0.8288 -0.4432 15 C(13) Bbb -0.0015 -0.197 -0.070 -0.066 0.1804 0.4049 0.8964 Bcc 0.0107 1.433 0.511 0.478 0.9224 -0.3861 -0.0112 Baa -0.0047 -2.525 -0.901 -0.842 -0.5017 0.2254 0.8352 16 H(1) Bbb -0.0040 -2.136 -0.762 -0.713 0.5252 0.8465 0.0870 Bcc 0.0087 4.662 1.663 1.555 0.6874 -0.4823 0.5431 Baa -0.0089 -4.724 -1.685 -1.576 -0.4239 -0.5468 0.7221 17 H(1) Bbb -0.0059 -3.130 -1.117 -1.044 -0.3897 0.8298 0.3995 Bcc 0.0147 7.854 2.802 2.620 0.8176 0.1120 0.5648 Baa -0.0028 -1.496 -0.534 -0.499 0.2625 0.8507 -0.4554 18 H(1) Bbb -0.0020 -1.043 -0.372 -0.348 -0.3431 0.5234 0.7800 Bcc 0.0048 2.539 0.906 0.847 0.9019 -0.0485 0.4292 Baa -0.0041 0.296 0.106 0.099 -0.1473 0.9218 -0.3587 19 O(17) Bbb -0.0017 0.120 0.043 0.040 -0.0335 0.3578 0.9332 Bcc 0.0058 -0.416 -0.149 -0.139 0.9885 0.1494 -0.0218 Baa -0.0038 0.274 0.098 0.091 -0.6058 0.6074 0.5139 20 O(17) Bbb -0.0034 0.244 0.087 0.082 0.3102 -0.4144 0.8556 Bcc 0.0072 -0.518 -0.185 -0.173 0.7327 0.6777 0.0626 Baa -0.0024 -1.255 -0.448 -0.418 -0.5210 0.7009 0.4872 21 H(1) Bbb -0.0022 -1.170 -0.417 -0.390 0.2400 -0.4274 0.8716 Bcc 0.0045 2.424 0.865 0.809 0.8191 0.5710 0.0545 --------------------------------------------------------------------------------- 1\1\GINC-NODE134\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\04-Jul-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M018\\0,2\H,1.60840515 22,-1.6423273297,-1.5427047359\C,1.6634233263,-1.5393717794,-0.4593374 465\H,1.3295281518,-2.4706184019,-0.0037053999\H,2.701831234,-1.367958 3329,-0.1786224608\C,0.7841152949,-0.387555346,0.016846299\C,-0.652966 749,-0.5985459052,-0.4929462612\H,-0.918488571,-1.6427873556,-0.293966 5343\H,-0.6116818594,-0.5122481822,-1.5892733304\C,-1.7246863357,0.275 1990638,0.0556678541\H,-1.5056864862,1.3166138113,0.2377881846\C,-3.13 93692575,-0.1720223104,0.0077489033\H,-3.2489890685,-1.1962568347,0.37 68562651\H,-3.5317208925,-0.1736488103,-1.0194151184\H,-3.7897354742,0 .4742001637,0.5962838526\C,0.8483445255,-0.2480988316,1.5307048629\H,0 .4245185199,-1.1352578093,2.0015100887\H,0.2753384674,0.6119354043,1.8 712046281\H,1.8834518573,-0.1444594861,1.8586121929\O,1.4177502834,0.7 307682506,-0.6302484013\O,0.7802931381,1.9537381632,-0.2731663365\H,1. 4359707431,2.3452498586,0.3114328939\\Version=EM64L-G09RevD.01\State=2 -A\HF=-386.7923657\S2=0.754722\S2-1=0.\S2A=0.750017\RMSD=7.625e-09\RMS F=4.447e-06\Dipole=0.0744612,-0.3108156,0.5594967\Quadrupole=0.1316339 ,1.3029477,-1.4345816,0.8235429,2.0560112,2.4055615\PG=C01 [X(C6H13O2) ]\\@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 5 days 0 hours 1 minutes 17.3 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 4 20:43:12 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-p18-avtz.chk" ---- M018 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.6084051522,-1.6423273297,-1.5427047359 C,0,1.6634233263,-1.5393717794,-0.4593374465 H,0,1.3295281518,-2.4706184019,-0.0037053999 H,0,2.701831234,-1.3679583329,-0.1786224608 C,0,0.7841152949,-0.387555346,0.016846299 C,0,-0.652966749,-0.5985459052,-0.4929462612 H,0,-0.918488571,-1.6427873556,-0.2939665343 H,0,-0.6116818594,-0.5122481822,-1.5892733304 C,0,-1.7246863357,0.2751990638,0.0556678541 H,0,-1.5056864862,1.3166138113,0.2377881846 C,0,-3.1393692575,-0.1720223104,0.0077489033 H,0,-3.2489890685,-1.1962568347,0.3768562651 H,0,-3.5317208925,-0.1736488103,-1.0194151184 H,0,-3.7897354742,0.4742001637,0.5962838526 C,0,0.8483445255,-0.2480988316,1.5307048629 H,0,0.4245185199,-1.1352578093,2.0015100887 H,0,0.2753384674,0.6119354043,1.8712046281 H,0,1.8834518573,-0.1444594861,1.8586121929 O,0,1.4177502834,0.7307682506,-0.6302484013 O,0,0.7802931381,1.9537381632,-0.2731663365 H,0,1.4359707431,2.3452498586,0.3114328939 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5253 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5394 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5216 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4391 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0957 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1005 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4876 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0797 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4845 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0942 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0995 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0901 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0881 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0907 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4246 calculate D2E/DX2 analytically ! ! R20 R(20,21) 0.9617 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6421 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6166 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.6483 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6018 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.7744 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5042 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.3468 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.822 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 101.1058 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.4236 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 111.6329 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.9506 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.2607 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 106.508 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 118.0296 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 105.3516 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.5548 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.3871 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 118.8563 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 119.8486 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.2976 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.505 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.7561 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.8858 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.1401 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.2514 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.008 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.7968 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 111.1953 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.3565 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 107.6594 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.4485 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 109.3039 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 110.9404 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 101.3479 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 55.0195 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.4953 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -62.8268 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -64.8802 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 59.5956 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 177.2735 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 175.3607 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.1634 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 57.5144 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 46.382 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -66.0278 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 169.2641 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -77.1527 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 170.4374 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 45.7294 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 157.4126 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 45.0028 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -79.7053 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -64.6901 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 176.2719 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.8012 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 58.0179 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -61.0202 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 177.5092 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -176.1763 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 64.7856 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -56.685 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -177.5196 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 66.3103 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -59.9355 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 38.5957 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -157.5869 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) 160.8228 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,11) -35.3599 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) -84.1744 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) 79.643 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 48.41 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -70.2065 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) 169.8124 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -147.844 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 93.5395 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) -26.4417 calculate D2E/DX2 analytically ! ! D43 D(5,19,20,21) 107.3383 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.608405 -1.642327 -1.542705 2 6 0 1.663423 -1.539372 -0.459337 3 1 0 1.329528 -2.470618 -0.003705 4 1 0 2.701831 -1.367958 -0.178622 5 6 0 0.784115 -0.387555 0.016846 6 6 0 -0.652967 -0.598546 -0.492946 7 1 0 -0.918489 -1.642787 -0.293967 8 1 0 -0.611682 -0.512248 -1.589273 9 6 0 -1.724686 0.275199 0.055668 10 1 0 -1.505686 1.316614 0.237788 11 6 0 -3.139369 -0.172022 0.007749 12 1 0 -3.248989 -1.196257 0.376856 13 1 0 -3.531721 -0.173649 -1.019415 14 1 0 -3.789735 0.474200 0.596284 15 6 0 0.848345 -0.248099 1.530705 16 1 0 0.424519 -1.135258 2.001510 17 1 0 0.275338 0.611935 1.871205 18 1 0 1.883452 -0.144459 1.858612 19 8 0 1.417750 0.730768 -0.630248 20 8 0 0.780293 1.953738 -0.273166 21 1 0 1.435971 2.345250 0.311433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089638 0.000000 3 H 1.769847 1.089177 0.000000 4 H 1.769627 1.089254 1.769088 0.000000 5 C 2.164742 1.525324 2.153381 2.162645 0.000000 6 C 2.702827 2.500389 2.770252 3.456221 1.539354 7 H 2.818606 2.589269 2.413117 3.632568 2.138007 8 H 2.491593 2.740044 3.180807 3.701560 2.131530 9 C 4.164277 3.877781 4.107465 4.727464 2.595156 10 H 4.650060 4.322718 4.737076 5.008346 2.862901 11 C 5.206445 5.015439 5.025407 5.965285 3.929411 12 H 5.241944 4.994872 4.767771 5.979155 4.129108 13 H 5.371382 5.400779 5.471698 6.402381 4.443651 14 H 6.180201 5.908109 5.936228 6.792236 4.690254 15 C 3.459395 2.508387 2.743273 2.758858 1.521625 16 H 3.770964 2.784594 2.573542 3.161215 2.151106 17 H 4.302737 3.462128 3.758822 3.742945 2.167136 18 H 3.726690 2.714237 3.030854 2.513368 2.158643 19 O 2.549609 2.289782 3.263314 2.501496 1.439053 20 O 3.902459 3.607824 4.466453 3.838608 2.359190 21 H 4.400947 3.966876 4.827342 3.953539 2.824875 6 7 8 9 10 6 C 0.000000 7 H 1.095689 0.000000 8 H 1.100493 1.746445 0.000000 9 C 1.487612 2.109709 2.136512 0.000000 10 H 2.220122 3.063596 2.735349 1.079664 0.000000 11 C 2.571928 2.680764 3.009225 1.484463 2.222133 12 H 2.802347 2.465892 3.359899 2.142859 3.061529 13 H 2.957183 3.084417 2.994331 2.150033 2.811807 14 H 3.489488 3.676716 3.981176 2.143897 2.460703 15 C 2.543995 2.897634 3.454811 3.011654 3.108283 16 H 2.769720 2.707484 3.788876 3.224092 3.584422 17 H 2.813579 3.346186 3.745064 2.722070 2.517274 18 H 3.488473 3.837897 4.271870 4.055291 4.030889 19 O 2.464507 3.347367 2.565816 3.248528 3.105348 20 O 2.935420 3.977598 3.122630 3.033240 2.427489 21 H 3.698191 4.670592 3.996356 3.786856 3.117188 11 12 13 14 15 11 C 0.000000 12 H 1.094218 0.000000 13 H 1.099549 1.753636 0.000000 14 H 1.089474 1.769458 1.759762 0.000000 15 C 4.269314 4.361022 5.068888 4.786089 0.000000 16 H 4.195736 4.017198 5.069764 4.724929 1.090109 17 H 3.968285 4.233618 4.844226 4.262537 1.088088 18 H 5.353054 5.444615 6.132535 5.844764 1.090739 19 O 4.689287 5.148412 5.046453 5.356129 2.439697 20 O 4.467832 5.155590 4.865812 4.881612 2.847221 21 H 5.230929 5.873278 5.726602 5.557875 2.925301 16 17 18 19 20 16 H 0.000000 17 H 1.758385 0.000000 18 H 1.769347 1.777166 0.000000 19 O 3.375606 2.752543 2.679054 0.000000 20 O 3.852613 2.579485 3.188083 1.424610 0.000000 21 H 3.999166 2.604675 2.965241 1.869130 0.961744 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 1.606880 -1.631376 -1.539613 2 6 0 1.654806 -1.540612 -0.454820 3 1 0 1.313556 -2.475283 -0.011824 4 1 0 2.691992 -1.377054 -0.165047 5 6 0 0.777390 -0.390099 0.027960 6 6 0 -0.657037 -0.588884 -0.494068 7 1 0 -0.928635 -1.634028 -0.308477 8 1 0 -0.607722 -0.490706 -1.589062 9 6 0 -1.728614 0.283660 0.056733 10 1 0 -1.506206 1.321993 0.251857 11 6 0 -3.144926 -0.156529 -0.005914 12 1 0 -3.261723 -1.184254 0.351089 13 1 0 -3.530110 -0.145046 -1.035725 14 1 0 -3.796466 0.486141 0.585207 15 6 0 0.831690 -0.267621 1.543675 16 1 0 0.400605 -1.157963 2.001707 17 1 0 0.260199 0.591224 1.889679 18 1 0 1.864942 -0.172337 1.879864 19 8 0 1.420547 0.732373 -0.602341 20 8 0 0.786124 1.954240 -0.236193 21 1 0 1.439464 2.336285 0.357220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6752787 1.3748503 1.1497656 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 412.4486496150 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 = 412.4356762415 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p18-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 = 0.7547 S= 0.5024 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) = -386.792365683 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 33 NBE= 32 NFC= 0 NFV= 0 NROrb= 667 NOA= 33 NOB= 32 NVA= 634 NVB= 635 **** Warning!!: The largest alpha MO coefficient is 0.10460023D+03 **** Warning!!: The largest beta MO coefficient is 0.10169317D+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= 6.62D+01 1.12D+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= 5.90D+00 2.23D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 2.44D-01 5.93D-02. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 3.39D-03 8.50D-03. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 4.09D-05 8.05D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 4.08D-07 6.87D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 4.71D-09 4.53D-06. 43 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 4.29D-11 4.96D-07. 3 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 4.34D-13 4.12D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 6.03D-15 4.48D-09. 3 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 7.69D-15 8.16D-09. 2 vectors produced by pass 11 Test12= 6.25D-14 1.52D-09 XBig12= 5.01D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 495 with 66 vectors. Isotropic polarizability for W= 0.000000 86.03 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 -- -19.30501 -19.30470 -10.34886 -10.28260 -10.28200 Alpha occ. eigenvalues -- -10.27763 -10.27461 -10.27393 -1.22924 -1.01919 Alpha occ. eigenvalues -- -0.90170 -0.85976 -0.79504 -0.78726 -0.68101 Alpha occ. eigenvalues -- -0.65754 -0.61366 -0.57275 -0.55126 -0.53804 Alpha occ. eigenvalues -- -0.52353 -0.50057 -0.49160 -0.47757 -0.47337 Alpha occ. eigenvalues -- -0.46464 -0.45227 -0.44076 -0.43213 -0.41056 Alpha occ. eigenvalues -- -0.37592 -0.35047 -0.26079 Alpha virt. eigenvalues -- 0.02921 0.03382 0.03505 0.04134 0.05108 Alpha virt. eigenvalues -- 0.05276 0.05662 0.06001 0.06421 0.07384 Alpha virt. eigenvalues -- 0.07706 0.08278 0.08341 0.10118 0.10633 Alpha virt. eigenvalues -- 0.11075 0.11515 0.12135 0.12427 0.12678 Alpha virt. eigenvalues -- 0.13080 0.13361 0.13810 0.13997 0.14639 Alpha virt. eigenvalues -- 0.14856 0.15498 0.16198 0.16342 0.16716 Alpha virt. eigenvalues -- 0.17303 0.17668 0.18150 0.18775 0.19415 Alpha virt. eigenvalues -- 0.19872 0.20945 0.21753 0.21986 0.22222 Alpha virt. eigenvalues -- 0.22920 0.23243 0.23436 0.24331 0.24760 Alpha virt. eigenvalues -- 0.25613 0.25824 0.26158 0.27349 0.27578 Alpha virt. eigenvalues -- 0.28214 0.28445 0.29616 0.29847 0.30623 Alpha virt. eigenvalues -- 0.30837 0.31139 0.31814 0.32119 0.32632 Alpha virt. eigenvalues -- 0.33101 0.33831 0.34361 0.34927 0.35122 Alpha virt. eigenvalues -- 0.35404 0.36010 0.36386 0.36760 0.36925 Alpha virt. eigenvalues -- 0.37362 0.38052 0.38428 0.38950 0.38969 Alpha virt. eigenvalues -- 0.39070 0.39812 0.39880 0.41069 0.41189 Alpha virt. eigenvalues -- 0.41711 0.42336 0.43028 0.43460 0.43509 Alpha virt. eigenvalues -- 0.43836 0.44085 0.44586 0.45212 0.45981 Alpha virt. eigenvalues -- 0.46252 0.46804 0.47704 0.47818 0.48117 Alpha virt. eigenvalues -- 0.48360 0.48644 0.49503 0.49682 0.50094 Alpha virt. eigenvalues -- 0.50527 0.50845 0.51232 0.51870 0.52224 Alpha virt. eigenvalues -- 0.53159 0.53345 0.54031 0.54444 0.54667 Alpha virt. eigenvalues -- 0.55789 0.56746 0.57262 0.57375 0.57994 Alpha virt. eigenvalues -- 0.58432 0.59111 0.59285 0.59760 0.61521 Alpha virt. eigenvalues -- 0.61720 0.62781 0.62875 0.63618 0.63921 Alpha virt. eigenvalues -- 0.64427 0.65274 0.67119 0.67334 0.68346 Alpha virt. eigenvalues -- 0.68914 0.69487 0.70440 0.71492 0.71869 Alpha virt. eigenvalues -- 0.72551 0.73969 0.74101 0.75308 0.75682 Alpha virt. eigenvalues -- 0.75941 0.76589 0.76975 0.77700 0.78314 Alpha virt. eigenvalues -- 0.79526 0.79649 0.80563 0.81484 0.81863 Alpha virt. eigenvalues -- 0.82047 0.82835 0.83896 0.84565 0.85507 Alpha virt. eigenvalues -- 0.85792 0.85952 0.86690 0.87478 0.87864 Alpha virt. eigenvalues -- 0.88053 0.88679 0.89901 0.90278 0.90785 Alpha virt. eigenvalues -- 0.90998 0.91484 0.91828 0.92889 0.93604 Alpha virt. eigenvalues -- 0.93955 0.94209 0.95373 0.95666 0.96228 Alpha virt. eigenvalues -- 0.96703 0.97359 0.97856 0.98114 0.99170 Alpha virt. eigenvalues -- 0.99650 1.00088 1.01080 1.02038 1.02627 Alpha virt. eigenvalues -- 1.03057 1.03470 1.03913 1.05267 1.05713 Alpha virt. eigenvalues -- 1.06494 1.06748 1.07512 1.08009 1.08652 Alpha virt. eigenvalues -- 1.09573 1.10093 1.10802 1.11611 1.12092 Alpha virt. eigenvalues -- 1.12585 1.13499 1.14282 1.14999 1.15421 Alpha virt. eigenvalues -- 1.16092 1.16422 1.17071 1.18056 1.18763 Alpha virt. eigenvalues -- 1.19043 1.19436 1.20303 1.20588 1.22190 Alpha virt. eigenvalues -- 1.22435 1.23544 1.24604 1.24904 1.25930 Alpha virt. eigenvalues -- 1.26625 1.26906 1.27664 1.28339 1.28870 Alpha virt. eigenvalues -- 1.29676 1.30778 1.31606 1.33354 1.33954 Alpha virt. eigenvalues -- 1.34883 1.35063 1.35645 1.36167 1.37533 Alpha virt. eigenvalues -- 1.37736 1.39196 1.39612 1.40743 1.41283 Alpha virt. eigenvalues -- 1.42038 1.43135 1.44031 1.45133 1.46237 Alpha virt. eigenvalues -- 1.46613 1.47107 1.47714 1.48141 1.50054 Alpha virt. eigenvalues -- 1.50245 1.51076 1.52265 1.52631 1.53689 Alpha virt. eigenvalues -- 1.54403 1.55121 1.55816 1.56436 1.56831 Alpha virt. eigenvalues -- 1.57079 1.58035 1.58592 1.59362 1.59751 Alpha virt. eigenvalues -- 1.60461 1.61007 1.61557 1.61759 1.62935 Alpha virt. eigenvalues -- 1.63559 1.64578 1.64797 1.65558 1.66172 Alpha virt. eigenvalues -- 1.67346 1.67962 1.68541 1.69335 1.69496 Alpha virt. eigenvalues -- 1.70038 1.70756 1.71375 1.73745 1.74056 Alpha virt. eigenvalues -- 1.74215 1.74946 1.75512 1.76381 1.77539 Alpha virt. eigenvalues -- 1.78169 1.79666 1.80482 1.81080 1.81862 Alpha virt. eigenvalues -- 1.81985 1.82638 1.84044 1.84256 1.84561 Alpha virt. eigenvalues -- 1.85735 1.86371 1.87434 1.88942 1.89826 Alpha virt. eigenvalues -- 1.90399 1.91699 1.92633 1.93176 1.93848 Alpha virt. eigenvalues -- 1.95199 1.96029 1.96797 1.98330 1.98914 Alpha virt. eigenvalues -- 2.00131 2.01295 2.03378 2.04596 2.05613 Alpha virt. eigenvalues -- 2.06486 2.06852 2.08314 2.09050 2.09791 Alpha virt. eigenvalues -- 2.10022 2.11024 2.12136 2.13333 2.14015 Alpha virt. eigenvalues -- 2.15114 2.16344 2.17536 2.18429 2.18783 Alpha virt. eigenvalues -- 2.20567 2.21861 2.22076 2.23665 2.23995 Alpha virt. eigenvalues -- 2.25049 2.25903 2.26508 2.27342 2.29182 Alpha virt. eigenvalues -- 2.31283 2.32785 2.33149 2.34436 2.35865 Alpha virt. eigenvalues -- 2.36834 2.38242 2.39174 2.40422 2.42206 Alpha virt. eigenvalues -- 2.44818 2.46243 2.47288 2.48332 2.49857 Alpha virt. eigenvalues -- 2.51487 2.51638 2.54840 2.56317 2.58192 Alpha virt. eigenvalues -- 2.60456 2.63150 2.66003 2.67736 2.68879 Alpha virt. eigenvalues -- 2.72307 2.73445 2.76379 2.77995 2.82355 Alpha virt. eigenvalues -- 2.84746 2.87406 2.89391 2.92186 2.92739 Alpha virt. eigenvalues -- 2.97852 3.00783 3.02319 3.03478 3.07111 Alpha virt. eigenvalues -- 3.09500 3.11588 3.12998 3.15308 3.16601 Alpha virt. eigenvalues -- 3.18202 3.19574 3.22933 3.24657 3.25354 Alpha virt. eigenvalues -- 3.28166 3.28254 3.31201 3.32092 3.32943 Alpha virt. eigenvalues -- 3.34665 3.36407 3.38275 3.38643 3.39976 Alpha virt. eigenvalues -- 3.40962 3.43661 3.44496 3.45027 3.46015 Alpha virt. eigenvalues -- 3.47288 3.47990 3.49678 3.50366 3.51675 Alpha virt. eigenvalues -- 3.52342 3.53523 3.53840 3.55270 3.56185 Alpha virt. eigenvalues -- 3.57989 3.58212 3.58806 3.59938 3.60103 Alpha virt. eigenvalues -- 3.62754 3.63664 3.65836 3.66302 3.66600 Alpha virt. eigenvalues -- 3.67676 3.68179 3.69495 3.70871 3.71381 Alpha virt. eigenvalues -- 3.71969 3.72645 3.73225 3.75399 3.76156 Alpha virt. eigenvalues -- 3.77951 3.78466 3.79234 3.80816 3.82419 Alpha virt. eigenvalues -- 3.83719 3.84457 3.86164 3.86553 3.88103 Alpha virt. eigenvalues -- 3.90095 3.90391 3.92154 3.92950 3.94608 Alpha virt. eigenvalues -- 3.94972 3.97032 3.97407 3.98498 3.99337 Alpha virt. eigenvalues -- 4.00812 4.03011 4.04362 4.05459 4.06856 Alpha virt. eigenvalues -- 4.07520 4.07966 4.08327 4.09126 4.10801 Alpha virt. eigenvalues -- 4.12118 4.13531 4.15519 4.17462 4.18542 Alpha virt. eigenvalues -- 4.20386 4.22194 4.22662 4.24246 4.24888 Alpha virt. eigenvalues -- 4.25495 4.26440 4.27493 4.29873 4.30943 Alpha virt. eigenvalues -- 4.32224 4.32785 4.36328 4.39253 4.39982 Alpha virt. eigenvalues -- 4.40995 4.41783 4.43895 4.45543 4.46482 Alpha virt. eigenvalues -- 4.47486 4.48946 4.50202 4.51176 4.52022 Alpha virt. eigenvalues -- 4.53302 4.55279 4.57229 4.58132 4.58929 Alpha virt. eigenvalues -- 4.60400 4.60856 4.63596 4.63701 4.65986 Alpha virt. eigenvalues -- 4.66294 4.67658 4.69910 4.70892 4.71230 Alpha virt. eigenvalues -- 4.73194 4.74643 4.76000 4.78136 4.80375 Alpha virt. eigenvalues -- 4.81100 4.82925 4.84116 4.86975 4.87549 Alpha virt. eigenvalues -- 4.88601 4.91235 4.92385 4.93319 4.96967 Alpha virt. eigenvalues -- 4.98167 4.99075 5.01000 5.02834 5.05040 Alpha virt. eigenvalues -- 5.06007 5.06672 5.08446 5.08808 5.10569 Alpha virt. eigenvalues -- 5.11777 5.14346 5.15596 5.17167 5.18450 Alpha virt. eigenvalues -- 5.20696 5.20820 5.22403 5.23640 5.24833 Alpha virt. eigenvalues -- 5.25426 5.27248 5.28218 5.29940 5.30217 Alpha virt. eigenvalues -- 5.30863 5.32630 5.35629 5.37598 5.40209 Alpha virt. eigenvalues -- 5.41402 5.43282 5.45018 5.46905 5.48507 Alpha virt. eigenvalues -- 5.51996 5.52587 5.55295 5.55966 5.58942 Alpha virt. eigenvalues -- 5.59462 5.62350 5.65842 5.67846 5.71756 Alpha virt. eigenvalues -- 5.77389 5.78416 5.83897 5.85533 5.87970 Alpha virt. eigenvalues -- 5.89421 5.92187 5.93207 5.96276 5.98290 Alpha virt. eigenvalues -- 5.98865 6.04184 6.05231 6.06188 6.08570 Alpha virt. eigenvalues -- 6.11555 6.13603 6.24587 6.34699 6.35525 Alpha virt. eigenvalues -- 6.39020 6.42013 6.47332 6.51776 6.54687 Alpha virt. eigenvalues -- 6.56696 6.58503 6.62722 6.66010 6.69238 Alpha virt. eigenvalues -- 6.70423 6.74282 6.75677 6.79191 6.86725 Alpha virt. eigenvalues -- 6.94643 6.96719 7.03215 7.03594 7.05863 Alpha virt. eigenvalues -- 7.13398 7.16117 7.20972 7.32284 7.42203 Alpha virt. eigenvalues -- 7.53317 7.68042 7.78838 7.88876 8.28549 Alpha virt. eigenvalues -- 8.45643 15.47171 15.70532 16.53990 17.16989 Alpha virt. eigenvalues -- 17.52991 18.15676 18.89184 19.79623 Beta occ. eigenvalues -- -19.30502 -19.30471 -10.34857 -10.28281 -10.27764 Beta occ. eigenvalues -- -10.27470 -10.27452 -10.27139 -1.22923 -1.01902 Beta occ. eigenvalues -- -0.89334 -0.84918 -0.79468 -0.78504 -0.67137 Beta occ. eigenvalues -- -0.64423 -0.61208 -0.56952 -0.54879 -0.53630 Beta occ. eigenvalues -- -0.51397 -0.49345 -0.48527 -0.47727 -0.46980 Beta occ. eigenvalues -- -0.46329 -0.44742 -0.43723 -0.42939 -0.40633 Beta occ. eigenvalues -- -0.37507 -0.35014 Beta virt. eigenvalues -- 0.02761 0.03155 0.03587 0.03754 0.04400 Beta virt. eigenvalues -- 0.05286 0.05558 0.06051 0.06317 0.06574 Beta virt. eigenvalues -- 0.07617 0.07948 0.08565 0.08720 0.10197 Beta virt. eigenvalues -- 0.10843 0.11185 0.11707 0.12246 0.12545 Beta virt. eigenvalues -- 0.12992 0.13173 0.13478 0.13966 0.14182 Beta virt. eigenvalues -- 0.14853 0.15007 0.15636 0.16359 0.16508 Beta virt. eigenvalues -- 0.17061 0.17453 0.17819 0.18638 0.18914 Beta virt. eigenvalues -- 0.19554 0.19996 0.21029 0.21864 0.22165 Beta virt. eigenvalues -- 0.22393 0.23079 0.23425 0.23661 0.24494 Beta virt. eigenvalues -- 0.24913 0.25845 0.26043 0.26392 0.27434 Beta virt. eigenvalues -- 0.27730 0.28372 0.28733 0.29756 0.29977 Beta virt. eigenvalues -- 0.30694 0.30995 0.31349 0.31944 0.32264 Beta virt. eigenvalues -- 0.32833 0.33350 0.33873 0.34733 0.35015 Beta virt. eigenvalues -- 0.35230 0.35639 0.36141 0.36744 0.36866 Beta virt. eigenvalues -- 0.37151 0.37614 0.38105 0.38584 0.39054 Beta virt. eigenvalues -- 0.39111 0.39240 0.39973 0.40145 0.41235 Beta virt. eigenvalues -- 0.41480 0.41869 0.42548 0.43132 0.43593 Beta virt. eigenvalues -- 0.43653 0.43933 0.44164 0.44573 0.45335 Beta virt. eigenvalues -- 0.46203 0.46363 0.46943 0.47808 0.47941 Beta virt. eigenvalues -- 0.48263 0.48488 0.48804 0.49586 0.49790 Beta virt. eigenvalues -- 0.50318 0.50633 0.50917 0.51414 0.51885 Beta virt. eigenvalues -- 0.52347 0.53225 0.53408 0.54209 0.54648 Beta virt. eigenvalues -- 0.54744 0.55793 0.56845 0.57385 0.57570 Beta virt. eigenvalues -- 0.58165 0.58461 0.59180 0.59446 0.59892 Beta virt. eigenvalues -- 0.61681 0.61859 0.62775 0.62910 0.63640 Beta virt. eigenvalues -- 0.64039 0.64435 0.65308 0.67291 0.67349 Beta virt. eigenvalues -- 0.68328 0.68962 0.69674 0.70424 0.71617 Beta virt. eigenvalues -- 0.72003 0.72543 0.74021 0.74183 0.75387 Beta virt. eigenvalues -- 0.75692 0.76093 0.76662 0.77151 0.77890 Beta virt. eigenvalues -- 0.78448 0.79491 0.79735 0.80707 0.81544 Beta virt. eigenvalues -- 0.81958 0.82045 0.82976 0.83915 0.84751 Beta virt. eigenvalues -- 0.85555 0.85801 0.86116 0.86716 0.87499 Beta virt. eigenvalues -- 0.87899 0.88095 0.88726 0.89908 0.90357 Beta virt. eigenvalues -- 0.90926 0.91064 0.91489 0.91968 0.92887 Beta virt. eigenvalues -- 0.93714 0.94075 0.94284 0.95398 0.95803 Beta virt. eigenvalues -- 0.96214 0.96842 0.97364 0.97860 0.98292 Beta virt. eigenvalues -- 0.99339 0.99787 1.00097 1.01180 1.02094 Beta virt. eigenvalues -- 1.02657 1.03132 1.03507 1.03965 1.05365 Beta virt. eigenvalues -- 1.05770 1.06492 1.06873 1.07644 1.08079 Beta virt. eigenvalues -- 1.08653 1.09649 1.10285 1.10745 1.11662 Beta virt. eigenvalues -- 1.12183 1.12586 1.13529 1.14367 1.15104 Beta virt. eigenvalues -- 1.15511 1.16067 1.16409 1.17070 1.18112 Beta virt. eigenvalues -- 1.18720 1.19053 1.19554 1.20415 1.20645 Beta virt. eigenvalues -- 1.22208 1.22472 1.23656 1.24701 1.24939 Beta virt. eigenvalues -- 1.25905 1.26552 1.26940 1.27720 1.28508 Beta virt. eigenvalues -- 1.28920 1.29838 1.30817 1.31587 1.33362 Beta virt. eigenvalues -- 1.33975 1.34917 1.35073 1.35678 1.36273 Beta virt. eigenvalues -- 1.37646 1.37789 1.39288 1.39569 1.40724 Beta virt. eigenvalues -- 1.41401 1.42099 1.43160 1.44065 1.45159 Beta virt. eigenvalues -- 1.46357 1.46820 1.47226 1.47853 1.48253 Beta virt. eigenvalues -- 1.50196 1.50394 1.51121 1.52361 1.52625 Beta virt. eigenvalues -- 1.53848 1.54470 1.55109 1.55888 1.56597 Beta virt. eigenvalues -- 1.56904 1.57268 1.58140 1.58835 1.59523 Beta virt. eigenvalues -- 1.59892 1.60528 1.61080 1.61673 1.61845 Beta virt. eigenvalues -- 1.63051 1.63599 1.64645 1.64885 1.65603 Beta virt. eigenvalues -- 1.66267 1.67477 1.68158 1.68644 1.69428 Beta virt. eigenvalues -- 1.69584 1.70143 1.70944 1.71476 1.73809 Beta virt. eigenvalues -- 1.74219 1.74370 1.75389 1.75708 1.76447 Beta virt. eigenvalues -- 1.77640 1.78328 1.79807 1.80582 1.81169 Beta virt. eigenvalues -- 1.81964 1.82152 1.82808 1.84137 1.84460 Beta virt. eigenvalues -- 1.84812 1.85913 1.86680 1.87593 1.89116 Beta virt. eigenvalues -- 1.89885 1.90460 1.91848 1.92702 1.93385 Beta virt. eigenvalues -- 1.94008 1.95368 1.96060 1.97017 1.98621 Beta virt. eigenvalues -- 1.99106 2.00142 2.01405 2.03533 2.04716 Beta virt. eigenvalues -- 2.05706 2.06561 2.07014 2.08614 2.09113 Beta virt. eigenvalues -- 2.09918 2.10295 2.11160 2.12372 2.13638 Beta virt. eigenvalues -- 2.14105 2.15259 2.16449 2.17628 2.18759 Beta virt. eigenvalues -- 2.18911 2.20642 2.21921 2.22438 2.23782 Beta virt. eigenvalues -- 2.24066 2.25142 2.25999 2.26688 2.27683 Beta virt. eigenvalues -- 2.29491 2.31341 2.32836 2.33391 2.34730 Beta virt. eigenvalues -- 2.36009 2.36902 2.38423 2.39468 2.40653 Beta virt. eigenvalues -- 2.42260 2.44953 2.46323 2.47348 2.48503 Beta virt. eigenvalues -- 2.50046 2.51575 2.51741 2.54969 2.56402 Beta virt. eigenvalues -- 2.58377 2.60630 2.63373 2.66059 2.67820 Beta virt. eigenvalues -- 2.69077 2.72525 2.73664 2.76538 2.78177 Beta virt. eigenvalues -- 2.82404 2.84994 2.87552 2.89557 2.92302 Beta virt. eigenvalues -- 2.93028 2.98065 3.01121 3.02649 3.04424 Beta virt. eigenvalues -- 3.07459 3.10405 3.12477 3.14014 3.15829 Beta virt. eigenvalues -- 3.17354 3.18396 3.19710 3.23332 3.25298 Beta virt. eigenvalues -- 3.25460 3.28521 3.28603 3.31514 3.32572 Beta virt. eigenvalues -- 3.33780 3.35144 3.36562 3.38588 3.39104 Beta virt. eigenvalues -- 3.40593 3.41616 3.44173 3.45111 3.45352 Beta virt. eigenvalues -- 3.46343 3.47579 3.48252 3.50235 3.50947 Beta virt. eigenvalues -- 3.51967 3.52864 3.53834 3.54474 3.55613 Beta virt. eigenvalues -- 3.56341 3.58256 3.58450 3.58996 3.60158 Beta virt. eigenvalues -- 3.60595 3.63242 3.64169 3.66044 3.66586 Beta virt. eigenvalues -- 3.66822 3.68026 3.68509 3.69837 3.71381 Beta virt. eigenvalues -- 3.71761 3.72388 3.73220 3.73749 3.75633 Beta virt. eigenvalues -- 3.76823 3.78231 3.79141 3.79613 3.81148 Beta virt. eigenvalues -- 3.83312 3.84327 3.84893 3.86675 3.86868 Beta virt. eigenvalues -- 3.88534 3.90486 3.91132 3.92358 3.93249 Beta virt. eigenvalues -- 3.94780 3.95512 3.97327 3.97949 3.99122 Beta virt. eigenvalues -- 3.99911 4.01014 4.03341 4.04684 4.05704 Beta virt. eigenvalues -- 4.07003 4.07780 4.08268 4.08774 4.09353 Beta virt. eigenvalues -- 4.11183 4.12367 4.14014 4.16200 4.17735 Beta virt. eigenvalues -- 4.18928 4.20880 4.22702 4.23199 4.24496 Beta virt. eigenvalues -- 4.25032 4.25666 4.26647 4.27629 4.30189 Beta virt. eigenvalues -- 4.31240 4.32409 4.33150 4.36634 4.39650 Beta virt. eigenvalues -- 4.40306 4.41330 4.41962 4.44124 4.45881 Beta virt. eigenvalues -- 4.46698 4.47656 4.49103 4.50500 4.51523 Beta virt. eigenvalues -- 4.52329 4.53629 4.55691 4.57421 4.58403 Beta virt. eigenvalues -- 4.59362 4.60660 4.61180 4.63756 4.64038 Beta virt. eigenvalues -- 4.66120 4.66515 4.67918 4.70044 4.71175 Beta virt. eigenvalues -- 4.71376 4.73348 4.74929 4.76326 4.78376 Beta virt. eigenvalues -- 4.80593 4.81327 4.83200 4.84347 4.87278 Beta virt. eigenvalues -- 4.87675 4.88722 4.91513 4.92658 4.93631 Beta virt. eigenvalues -- 4.97118 4.98391 4.99389 5.01427 5.03090 Beta virt. eigenvalues -- 5.05172 5.06181 5.06862 5.08933 5.08997 Beta virt. eigenvalues -- 5.10904 5.12409 5.14598 5.15738 5.17361 Beta virt. eigenvalues -- 5.18725 5.21069 5.21233 5.22654 5.23873 Beta virt. eigenvalues -- 5.25397 5.25531 5.27567 5.28425 5.30143 Beta virt. eigenvalues -- 5.30385 5.31102 5.32916 5.35897 5.37842 Beta virt. eigenvalues -- 5.40452 5.41583 5.43463 5.45103 5.47035 Beta virt. eigenvalues -- 5.48633 5.52231 5.52943 5.55511 5.56169 Beta virt. eigenvalues -- 5.59022 5.59758 5.62595 5.66090 5.68053 Beta virt. eigenvalues -- 5.71825 5.77961 5.78679 5.83988 5.85578 Beta virt. eigenvalues -- 5.88282 5.89533 5.92469 5.93369 5.96332 Beta virt. eigenvalues -- 5.98336 5.99120 6.04522 6.05405 6.06443 Beta virt. eigenvalues -- 6.08803 6.11778 6.13653 6.24690 6.35059 Beta virt. eigenvalues -- 6.35619 6.39329 6.42127 6.47343 6.52029 Beta virt. eigenvalues -- 6.54752 6.56753 6.58521 6.62789 6.66017 Beta virt. eigenvalues -- 6.69290 6.70462 6.74308 6.75691 6.79197 Beta virt. eigenvalues -- 6.86727 6.94644 6.96721 7.03218 7.03599 Beta virt. eigenvalues -- 7.05863 7.13401 7.16117 7.20974 7.32283 Beta virt. eigenvalues -- 7.42205 7.53317 7.68041 7.78837 7.88875 Beta virt. eigenvalues -- 8.28548 8.45642 15.47230 15.70532 16.55489 Beta virt. eigenvalues -- 17.16994 17.53038 18.15680 18.89445 19.79882 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.456174 0.483248 -0.003107 -0.021553 -0.118573 -0.036113 2 C 0.483248 7.237713 0.436424 0.446395 -0.929388 -0.046248 3 H -0.003107 0.436424 0.347765 0.014353 -0.043947 0.001558 4 H -0.021553 0.446395 0.014353 0.390748 -0.067048 0.010902 5 C -0.118573 -0.929388 -0.043947 -0.067048 6.633090 -0.252780 6 C -0.036113 -0.046248 0.001558 0.010902 -0.252780 6.252703 7 H -0.011857 0.019107 0.005143 0.002178 0.008221 0.369638 8 H -0.037189 -0.143746 -0.008361 -0.003726 -0.082312 0.482845 9 C 0.014084 -0.015206 -0.000785 -0.006030 0.093739 -0.295974 10 H -0.001851 -0.010424 0.001529 -0.000941 0.054226 -0.033967 11 C 0.000744 -0.002189 0.000462 0.000953 -0.035273 0.003159 12 H 0.000011 -0.000590 0.000000 0.000011 0.002522 -0.016661 13 H 0.000074 0.001056 0.000126 0.000096 -0.001033 -0.002089 14 H 0.000116 0.000309 -0.000081 0.000038 -0.005809 0.006089 15 C 0.021046 -0.095888 -0.022326 -0.046404 -0.603292 -0.064651 16 H -0.005181 -0.036630 -0.002873 -0.000065 0.072631 0.002543 17 H 0.003337 0.057803 0.001467 -0.000624 -0.133045 -0.054599 18 H 0.002152 -0.060984 -0.007496 -0.015926 -0.123151 0.001614 19 O 0.043631 0.078746 -0.003897 0.003319 -0.688688 0.234874 20 O -0.006983 0.021917 0.002878 0.002426 -0.080945 0.040578 21 H -0.001095 -0.009710 -0.000189 -0.000603 0.021525 -0.013878 7 8 9 10 11 12 1 H -0.011857 -0.037189 0.014084 -0.001851 0.000744 0.000011 2 C 0.019107 -0.143746 -0.015206 -0.010424 -0.002189 -0.000590 3 H 0.005143 -0.008361 -0.000785 0.001529 0.000462 0.000000 4 H 0.002178 -0.003726 -0.006030 -0.000941 0.000953 0.000011 5 C 0.008221 -0.082312 0.093739 0.054226 -0.035273 0.002522 6 C 0.369638 0.482845 -0.295974 -0.033967 0.003159 -0.016661 7 H 0.476906 -0.020899 -0.101519 0.013133 -0.010872 -0.006363 8 H -0.020899 0.541155 -0.138986 -0.004987 -0.024753 -0.003510 9 C -0.101519 -0.138986 7.194122 0.207307 -0.270309 -0.004948 10 H 0.013133 -0.004987 0.207307 0.652923 -0.157382 0.002059 11 C -0.010872 -0.024753 -0.270309 -0.157382 6.294265 0.407152 12 H -0.006363 -0.003510 -0.004948 0.002059 0.407152 0.361735 13 H 0.000251 -0.001445 -0.042389 -0.008478 0.407437 0.013958 14 H -0.002649 0.000994 -0.055961 -0.036037 0.450988 -0.007151 15 C -0.005106 0.031500 -0.006820 -0.033026 -0.008208 0.002879 16 H -0.001301 0.007231 -0.020169 0.002489 0.000370 0.000364 17 H 0.008599 -0.006452 -0.042692 -0.010654 -0.000540 -0.000665 18 H -0.004231 0.006390 0.030306 -0.001861 -0.003182 0.000061 19 O -0.004822 -0.002200 -0.014708 0.019945 -0.001555 -0.000322 20 O 0.001708 0.007909 0.008085 -0.126100 0.011107 -0.000166 21 H -0.000341 -0.001091 0.012829 0.006281 -0.000240 0.000111 13 14 15 16 17 18 1 H 0.000074 0.000116 0.021046 -0.005181 0.003337 0.002152 2 C 0.001056 0.000309 -0.095888 -0.036630 0.057803 -0.060984 3 H 0.000126 -0.000081 -0.022326 -0.002873 0.001467 -0.007496 4 H 0.000096 0.000038 -0.046404 -0.000065 -0.000624 -0.015926 5 C -0.001033 -0.005809 -0.603292 0.072631 -0.133045 -0.123151 6 C -0.002089 0.006089 -0.064651 0.002543 -0.054599 0.001614 7 H 0.000251 -0.002649 -0.005106 -0.001301 0.008599 -0.004231 8 H -0.001445 0.000994 0.031500 0.007231 -0.006452 0.006390 9 C -0.042389 -0.055961 -0.006820 -0.020169 -0.042692 0.030306 10 H -0.008478 -0.036037 -0.033026 0.002489 -0.010654 -0.001861 11 C 0.407437 0.450988 -0.008208 0.000370 -0.000540 -0.003182 12 H 0.013958 -0.007151 0.002879 0.000364 -0.000665 0.000061 13 H 0.345046 -0.001533 0.000394 -0.000055 -0.000213 0.000056 14 H -0.001533 0.367559 0.000234 -0.000048 0.001002 -0.000350 15 C 0.000394 0.000234 6.820009 0.381581 0.422444 0.516578 16 H -0.000055 -0.000048 0.381581 0.372972 -0.008920 -0.013146 17 H -0.000213 0.001002 0.422444 -0.008920 0.438980 -0.041584 18 H 0.000056 -0.000350 0.516578 -0.013146 -0.041584 0.493737 19 O -0.000541 0.000153 0.107439 -0.007356 0.015219 0.016876 20 O 0.001056 0.001614 -0.025022 -0.006779 0.014526 0.002540 21 H -0.000144 -0.000036 0.005446 -0.000593 -0.006872 0.003068 19 20 21 1 H 0.043631 -0.006983 -0.001095 2 C 0.078746 0.021917 -0.009710 3 H -0.003897 0.002878 -0.000189 4 H 0.003319 0.002426 -0.000603 5 C -0.688688 -0.080945 0.021525 6 C 0.234874 0.040578 -0.013878 7 H -0.004822 0.001708 -0.000341 8 H -0.002200 0.007909 -0.001091 9 C -0.014708 0.008085 0.012829 10 H 0.019945 -0.126100 0.006281 11 C -0.001555 0.011107 -0.000240 12 H -0.000322 -0.000166 0.000111 13 H -0.000541 0.001056 -0.000144 14 H 0.000153 0.001614 -0.000036 15 C 0.107439 -0.025022 0.005446 16 H -0.007356 -0.006779 -0.000593 17 H 0.015219 0.014526 -0.006872 18 H 0.016876 0.002540 0.003068 19 O 9.043286 -0.220941 0.032940 20 O -0.220941 8.450539 0.174924 21 H 0.032940 0.174924 0.652220 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000808 -0.007860 -0.001112 0.001377 0.011429 -0.002818 2 C -0.007860 0.015028 0.001221 0.006810 -0.011839 0.004094 3 H -0.001112 0.001221 0.000791 0.000604 -0.002226 0.000603 4 H 0.001377 0.006810 0.000604 -0.004196 -0.008523 0.003181 5 C 0.011429 -0.011839 -0.002226 -0.008523 0.042603 0.009445 6 C -0.002818 0.004094 0.000603 0.003181 0.009445 -0.082594 7 H -0.002886 0.000042 0.000095 0.001270 -0.006065 0.011366 8 H 0.003878 -0.000636 -0.000146 -0.001138 0.006549 0.005406 9 C 0.000023 -0.008839 -0.000448 -0.000737 -0.022307 -0.020321 10 H 0.000020 -0.000624 0.000020 -0.000055 0.008793 0.006134 11 C 0.000141 0.001287 0.000175 -0.000142 -0.001696 0.033656 12 H 0.000008 -0.000004 -0.000001 -0.000032 0.000264 0.006130 13 H 0.000022 0.000090 0.000042 -0.000018 0.000460 0.002347 14 H 0.000005 0.000039 -0.000015 0.000000 -0.000770 0.001498 15 C -0.001988 0.002553 -0.000116 0.003208 -0.019268 0.013548 16 H -0.000245 0.001202 0.000044 0.000357 -0.003969 0.005203 17 H -0.000638 0.002069 0.000117 0.000432 -0.004205 0.008907 18 H 0.001945 -0.004903 -0.000075 -0.003068 0.007366 -0.015756 19 O -0.001439 -0.000335 0.000157 0.001272 -0.003663 0.003487 20 O 0.000321 0.000571 0.000111 -0.000372 0.001104 -0.001401 21 H -0.000038 -0.000033 -0.000007 0.000085 0.000080 0.000285 7 8 9 10 11 12 1 H -0.002886 0.003878 0.000023 0.000020 0.000141 0.000008 2 C 0.000042 -0.000636 -0.008839 -0.000624 0.001287 -0.000004 3 H 0.000095 -0.000146 -0.000448 0.000020 0.000175 -0.000001 4 H 0.001270 -0.001138 -0.000737 -0.000055 -0.000142 -0.000032 5 C -0.006065 0.006549 -0.022307 0.008793 -0.001696 0.000264 6 C 0.011366 0.005406 -0.020321 0.006134 0.033656 0.006130 7 H 0.023094 -0.000560 -0.035568 0.001652 0.005467 0.001351 8 H -0.000560 0.018329 0.040707 0.000788 0.000443 0.001255 9 C -0.035568 0.040707 1.327985 -0.072131 -0.097466 -0.019967 10 H 0.001652 0.000788 -0.072131 -0.072382 0.010113 0.000254 11 C 0.005467 0.000443 -0.097466 0.010113 -0.039343 0.004916 12 H 0.001351 0.001255 -0.019967 0.000254 0.004916 0.007224 13 H -0.000588 -0.001340 -0.008225 0.002709 0.015802 -0.000121 14 H 0.000536 -0.000138 -0.001211 -0.002280 0.004446 0.003047 15 C 0.004532 0.001892 -0.015693 -0.005403 -0.000511 -0.000537 16 H 0.001540 -0.000248 -0.009062 -0.000644 0.000314 -0.000129 17 H 0.002730 -0.000221 -0.023178 -0.000555 0.001787 0.000040 18 H -0.003020 0.000288 0.024714 0.001071 -0.001898 0.000055 19 O 0.000669 -0.000215 -0.002218 -0.001568 0.000208 -0.000054 20 O -0.000177 -0.000616 -0.001648 0.003748 -0.000332 0.000089 21 H -0.000017 0.000090 -0.000250 -0.000177 0.000153 0.000007 13 14 15 16 17 18 1 H 0.000022 0.000005 -0.001988 -0.000245 -0.000638 0.001945 2 C 0.000090 0.000039 0.002553 0.001202 0.002069 -0.004903 3 H 0.000042 -0.000015 -0.000116 0.000044 0.000117 -0.000075 4 H -0.000018 0.000000 0.003208 0.000357 0.000432 -0.003068 5 C 0.000460 -0.000770 -0.019268 -0.003969 -0.004205 0.007366 6 C 0.002347 0.001498 0.013548 0.005203 0.008907 -0.015756 7 H -0.000588 0.000536 0.004532 0.001540 0.002730 -0.003020 8 H -0.001340 -0.000138 0.001892 -0.000248 -0.000221 0.000288 9 C -0.008225 -0.001211 -0.015693 -0.009062 -0.023178 0.024714 10 H 0.002709 -0.002280 -0.005403 -0.000644 -0.000555 0.001071 11 C 0.015802 0.004446 -0.000511 0.000314 0.001787 -0.001898 12 H -0.000121 0.003047 -0.000537 -0.000129 0.000040 0.000055 13 H 0.036521 -0.004484 -0.000397 0.000024 -0.000487 0.000075 14 H -0.004484 0.006272 0.000806 0.000023 0.000723 -0.000229 15 C -0.000397 0.000806 0.044175 0.004021 0.007808 -0.024083 16 H 0.000024 0.000023 0.004021 0.003640 0.003940 -0.011216 17 H -0.000487 0.000723 0.007808 0.003940 0.008169 -0.018444 18 H 0.000075 -0.000229 -0.024083 -0.011216 -0.018444 0.051362 19 O 0.000009 0.000042 0.001140 0.000365 0.000510 -0.001123 20 O -0.000022 -0.000139 -0.000933 -0.000290 -0.001386 0.000718 21 H 0.000008 0.000001 -0.000121 0.000079 0.000575 -0.000522 19 20 21 1 H -0.001439 0.000321 -0.000038 2 C -0.000335 0.000571 -0.000033 3 H 0.000157 0.000111 -0.000007 4 H 0.001272 -0.000372 0.000085 5 C -0.003663 0.001104 0.000080 6 C 0.003487 -0.001401 0.000285 7 H 0.000669 -0.000177 -0.000017 8 H -0.000215 -0.000616 0.000090 9 C -0.002218 -0.001648 -0.000250 10 H -0.001568 0.003748 -0.000177 11 C 0.000208 -0.000332 0.000153 12 H -0.000054 0.000089 0.000007 13 H 0.000009 -0.000022 0.000008 14 H 0.000042 -0.000139 0.000001 15 C 0.001140 -0.000933 -0.000121 16 H 0.000365 -0.000290 0.000079 17 H 0.000510 -0.001386 0.000575 18 H -0.001123 0.000718 -0.000522 19 O 0.000100 0.001219 -0.000875 20 O 0.001219 -0.003030 0.002426 21 H -0.000875 0.002426 -0.001690 Mulliken charges and spin densities: 1 2 1 H 0.218885 -0.000664 2 C -1.431713 -0.000068 3 H 0.281357 -0.000167 4 H 0.291503 0.000314 5 C 2.279329 0.003561 6 C -0.589542 -0.007602 7 H 0.265076 0.005463 8 H 0.401633 0.074367 9 C -0.543976 1.054161 10 H 0.465817 -0.120516 11 C -1.062133 -0.062480 12 H 0.249513 0.003794 13 H 0.288371 0.042426 14 H 0.280557 0.008172 15 C -1.398807 0.014634 16 H 0.262936 -0.005051 17 H 0.343483 -0.011307 18 H 0.198532 0.003256 19 O -0.651399 -0.002311 20 O -0.274870 -0.000038 21 H 0.125448 0.000058 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.639968 -0.000585 5 C 2.279329 0.003561 6 C 0.077167 0.072228 9 C -0.078159 0.933645 11 C -0.243692 -0.008088 15 C -0.593855 0.001531 19 O -0.651399 -0.002311 20 O -0.149422 0.000020 APT charges: 1 1 H 0.002709 2 C -0.005895 3 H -0.000373 4 H -0.006176 5 C 0.480943 6 C 0.019840 7 H -0.022495 8 H -0.037020 9 C -0.013091 10 H 0.024087 11 C 0.075184 12 H -0.020806 13 H -0.032410 14 H -0.018103 15 C -0.043312 16 H 0.007255 17 H 0.013050 18 H -0.015373 19 O -0.319661 20 O -0.324122 21 H 0.235771 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.009735 5 C 0.480943 6 C -0.039676 9 C 0.010995 11 C 0.003866 15 C -0.038380 19 O -0.319661 20 O -0.088351 Electronic spatial extent (au): = 1179.7984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1758 Y= -0.8065 Z= 1.4146 Tot= 1.6378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9970 YY= -48.4743 ZZ= -51.9642 XY= 1.0614 XZ= 2.8063 YZ= 3.2700 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1482 YY= 1.6709 ZZ= -1.8191 XY= 1.0614 XZ= 2.8063 YZ= 3.2700 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.9126 YYY= 17.2812 ZZZ= -5.1754 XYY= 9.8078 XXY= 8.2705 XXZ= 3.2694 XZZ= 3.1265 YZZ= 2.7114 YYZ= 7.4057 XYZ= 4.1837 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.1197 YYYY= -365.5585 ZZZZ= -240.4305 XXXY= 11.6446 XXXZ= 3.6450 YYYX= 34.0069 YYYZ= 10.4714 ZZZX= -1.1534 ZZZY= -0.1238 XXYY= -208.7814 XXZZ= -198.2428 YYZZ= -105.7306 XXYZ= 7.2776 YYXZ= 4.1565 ZZXY= 2.6183 N-N= 4.124356762415D+02 E-N=-1.727540218976D+03 KE= 3.844595679201D+02 Exact polarizability: 94.277 -2.088 86.191 0.418 2.987 77.607 Approx polarizability: 89.236 -1.323 93.918 -0.593 2.717 85.105 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.10206 -0.03642 -0.03404 2 C(13) -0.00147 -1.65208 -0.58950 -0.55107 3 H(1) 0.00017 0.78208 0.27907 0.26087 4 H(1) 0.00009 0.39482 0.14088 0.13170 5 C(13) 0.01265 14.21704 5.07299 4.74229 6 C(13) -0.02667 -29.97677 -10.69646 -9.99917 7 H(1) 0.00669 29.90407 10.67052 9.97492 8 H(1) 0.02615 116.89385 41.71063 38.99159 9 C(13) 0.04423 49.72699 17.74382 16.58714 10 H(1) -0.01261 -56.35073 -20.10734 -18.79658 11 C(13) -0.02682 -30.15144 -10.75878 -10.05744 12 H(1) 0.01170 52.28832 18.65777 17.44150 13 H(1) 0.02855 127.63280 45.54255 42.57372 14 H(1) 0.00340 15.20382 5.42510 5.07145 15 C(13) 0.00159 1.79105 0.63909 0.59743 16 H(1) 0.00003 0.13856 0.04944 0.04622 17 H(1) 0.00055 2.43647 0.86939 0.81272 18 H(1) 0.00020 0.88907 0.31724 0.29656 19 O(17) 0.00077 -0.46712 -0.16668 -0.15581 20 O(17) 0.00085 -0.51481 -0.18370 -0.17172 21 H(1) 0.00005 0.24348 0.08688 0.08122 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002383 -0.001104 -0.001279 2 Atom 0.002686 -0.002127 -0.000560 3 Atom 0.001225 0.000761 -0.001986 4 Atom 0.002257 -0.001130 -0.001126 5 Atom 0.026425 -0.013043 -0.013382 6 Atom 0.003494 -0.006368 0.002873 7 Atom -0.004927 0.012000 -0.007073 8 Atom -0.000297 -0.004993 0.005291 9 Atom -0.529923 -0.410452 0.940375 10 Atom -0.066270 0.064776 0.001495 11 Atom 0.011315 -0.011234 -0.000081 12 Atom 0.005642 0.003157 -0.008798 13 Atom 0.009369 -0.008278 -0.001091 14 Atom 0.016146 -0.008632 -0.007514 15 Atom 0.007964 -0.004977 -0.002987 16 Atom 0.001833 -0.001077 -0.000755 17 Atom 0.007358 -0.006501 -0.000857 18 Atom 0.003447 -0.002553 -0.000894 19 Atom 0.005533 -0.003563 -0.001970 20 Atom 0.002131 0.001313 -0.003444 21 Atom 0.002284 -0.000074 -0.002210 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002569 -0.001291 0.000825 2 Atom -0.002150 -0.001587 0.000267 3 Atom -0.002984 -0.000022 0.000124 4 Atom -0.001337 -0.000092 0.000167 5 Atom -0.000231 0.002862 0.001288 6 Atom -0.010362 -0.012457 0.003622 7 Atom -0.009957 -0.001642 0.006116 8 Atom -0.007079 -0.008431 0.006487 9 Atom -0.062046 0.202836 -0.461832 10 Atom 0.026682 0.016733 0.009534 11 Atom 0.007249 0.007383 -0.001883 12 Atom 0.012952 -0.001775 -0.000323 13 Atom 0.004774 0.008982 0.002268 14 Atom -0.002585 -0.004572 -0.000721 15 Atom -0.006520 0.001047 0.002897 16 Atom -0.004141 0.005062 -0.003474 17 Atom 0.001194 0.010420 0.002482 18 Atom -0.000483 0.002700 0.000189 19 Atom 0.001426 -0.000289 0.000781 20 Atom 0.005384 0.000611 0.000320 21 Atom 0.003209 0.000341 0.000155 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.325 -0.473 -0.442 0.4306 0.8903 -0.1483 1 H(1) Bbb -0.0017 -0.901 -0.321 -0.300 0.3077 0.0097 0.9514 Bcc 0.0042 2.226 0.794 0.743 0.8485 -0.4553 -0.2698 Baa -0.0030 -0.402 -0.143 -0.134 0.3866 0.9096 0.1521 2 C(13) Bbb -0.0011 -0.141 -0.050 -0.047 0.2462 -0.2607 0.9335 Bcc 0.0040 0.543 0.194 0.181 0.8888 -0.3234 -0.3248 Baa -0.0021 -1.105 -0.394 -0.368 -0.4897 -0.5459 0.6798 3 H(1) Bbb -0.0019 -1.023 -0.365 -0.341 0.4709 0.4905 0.7332 Bcc 0.0040 2.128 0.759 0.710 0.7337 -0.6792 -0.0169 Baa -0.0016 -0.868 -0.310 -0.290 0.3100 0.9176 -0.2487 4 H(1) Bbb -0.0011 -0.586 -0.209 -0.196 0.1156 0.2233 0.9679 Bcc 0.0027 1.455 0.519 0.485 0.9437 -0.3288 -0.0369 Baa -0.0146 -1.965 -0.701 -0.656 -0.0575 -0.6307 0.7739 5 C(13) Bbb -0.0120 -1.608 -0.574 -0.536 -0.0422 0.7760 0.6293 Bcc 0.0266 3.574 1.275 1.192 0.9975 -0.0035 0.0712 Baa -0.0141 -1.896 -0.677 -0.632 0.6371 0.7025 0.3171 6 C(13) Bbb -0.0054 -0.730 -0.261 -0.244 0.3095 -0.6100 0.7295 Bcc 0.0196 2.626 0.937 0.876 0.7059 -0.3666 -0.6061 Baa -0.0102 -5.451 -1.945 -1.818 0.7078 0.4639 -0.5328 7 H(1) Bbb -0.0079 -4.233 -1.510 -1.412 0.5830 0.0423 0.8114 Bcc 0.0182 9.684 3.456 3.230 -0.3989 0.8849 0.2405 Baa -0.0101 -5.398 -1.926 -1.801 0.5606 0.8270 -0.0414 8 H(1) Bbb -0.0056 -2.973 -1.061 -0.992 0.6086 -0.3776 0.6979 Bcc 0.0157 8.371 2.987 2.792 -0.5615 0.4165 0.7150 Baa -0.5574 -74.804 -26.692 -24.952 0.9805 -0.1058 -0.1654 9 C(13) Bbb -0.5532 -74.228 -26.486 -24.760 0.1487 0.9503 0.2737 Bcc 1.1106 149.032 53.178 49.712 0.1282 -0.2929 0.9475 Baa -0.0743 -39.666 -14.154 -13.231 0.9663 -0.1722 -0.1916 10 H(1) Bbb 0.0021 1.100 0.393 0.367 0.1535 -0.2121 0.9651 Bcc 0.0723 38.566 13.761 12.864 0.2068 0.9620 0.1785 Baa -0.0145 -1.950 -0.696 -0.651 -0.3339 0.8977 0.2875 11 C(13) Bbb -0.0016 -0.220 -0.078 -0.073 -0.2838 -0.3866 0.8775 Bcc 0.0162 2.170 0.774 0.724 0.8989 0.2114 0.3838 Baa -0.0097 -5.182 -1.849 -1.729 0.4718 -0.4559 0.7547 12 H(1) Bbb -0.0078 -4.155 -1.483 -1.386 -0.4790 0.5862 0.6535 Bcc 0.0175 9.337 3.332 3.115 0.7403 0.6698 -0.0582 Baa -0.0095 -5.061 -1.806 -1.688 -0.2460 0.9693 0.0013 13 H(1) Bbb -0.0062 -3.311 -1.181 -1.104 -0.4681 -0.1200 0.8755 Bcc 0.0157 8.372 2.987 2.793 0.8487 0.2148 0.4833 Baa -0.0098 -5.237 -1.869 -1.747 0.1839 0.7725 0.6078 14 H(1) Bbb -0.0074 -3.953 -1.411 -1.319 0.0813 -0.6281 0.7738 Bcc 0.0172 9.190 3.279 3.065 0.9796 -0.0929 -0.1783 Baa -0.0092 -1.236 -0.441 -0.412 0.3416 0.8288 -0.4432 15 C(13) Bbb -0.0015 -0.197 -0.070 -0.066 0.1804 0.4049 0.8964 Bcc 0.0107 1.433 0.511 0.478 0.9224 -0.3861 -0.0112 Baa -0.0047 -2.525 -0.901 -0.842 -0.5017 0.2254 0.8352 16 H(1) Bbb -0.0040 -2.136 -0.762 -0.713 0.5252 0.8465 0.0870 Bcc 0.0087 4.662 1.663 1.555 0.6874 -0.4823 0.5431 Baa -0.0089 -4.724 -1.685 -1.576 -0.4239 -0.5468 0.7221 17 H(1) Bbb -0.0059 -3.130 -1.117 -1.044 -0.3897 0.8298 0.3995 Bcc 0.0147 7.854 2.802 2.620 0.8176 0.1120 0.5648 Baa -0.0028 -1.496 -0.534 -0.499 0.2625 0.8507 -0.4554 18 H(1) Bbb -0.0020 -1.043 -0.372 -0.348 -0.3431 0.5234 0.7800 Bcc 0.0048 2.539 0.906 0.847 0.9019 -0.0485 0.4292 Baa -0.0041 0.296 0.106 0.099 -0.1473 0.9218 -0.3586 19 O(17) Bbb -0.0017 0.120 0.043 0.040 -0.0335 0.3577 0.9332 Bcc 0.0058 -0.416 -0.149 -0.139 0.9885 0.1494 -0.0218 Baa -0.0038 0.274 0.098 0.091 -0.6058 0.6075 0.5137 20 O(17) Bbb -0.0034 0.244 0.087 0.082 0.3101 -0.4143 0.8557 Bcc 0.0072 -0.518 -0.185 -0.173 0.7327 0.6777 0.0626 Baa -0.0024 -1.255 -0.448 -0.418 -0.5210 0.7009 0.4872 21 H(1) Bbb -0.0022 -1.170 -0.417 -0.390 0.2400 -0.4274 0.8716 Bcc 0.0045 2.424 0.865 0.809 0.8191 0.5710 0.0545 --------------------------------------------------------------------------------- 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 --- -11.9813 -0.8212 -0.0008 -0.0007 -0.0004 8.5090 Low frequencies --- 40.7490 69.4921 122.6319 Diagonal vibrational polarizability: 41.6119239 23.5553430 27.4761318 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 -- 40.6971 69.4596 122.5933 Red. masses -- 2.3916 2.0923 1.1672 Frc consts -- 0.0023 0.0059 0.0103 IR Inten -- 1.1809 2.6935 0.0888 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.01 -0.02 -0.09 -0.07 0.02 -0.08 -0.01 -0.03 2 6 0.01 0.01 -0.03 -0.05 -0.02 0.02 -0.03 -0.01 -0.03 3 1 0.07 0.00 0.01 -0.06 0.01 0.07 -0.02 0.00 -0.01 4 1 0.03 0.04 -0.10 -0.03 -0.04 -0.03 -0.02 -0.02 -0.07 5 6 0.02 -0.01 0.02 0.01 0.02 0.01 0.00 0.01 0.01 6 6 -0.01 -0.06 0.13 0.02 0.13 -0.07 0.00 0.05 0.02 7 1 0.02 -0.06 0.18 0.03 0.08 -0.33 -0.01 0.04 -0.03 8 1 -0.09 -0.11 0.12 0.04 0.39 -0.04 -0.02 0.10 0.02 9 6 0.00 -0.06 0.15 -0.02 -0.04 0.14 -0.01 0.01 0.05 10 1 0.06 -0.12 0.39 -0.06 -0.08 0.40 -0.02 -0.01 0.16 11 6 -0.03 0.10 -0.20 0.00 -0.06 0.00 0.01 -0.03 -0.04 12 1 -0.20 0.03 -0.46 0.03 -0.18 -0.33 -0.06 0.14 0.44 13 1 0.15 0.37 -0.27 -0.01 0.25 0.00 0.24 -0.55 -0.13 14 1 -0.07 0.03 -0.17 -0.02 -0.27 0.20 -0.13 0.24 -0.49 15 6 0.13 0.01 0.02 -0.04 -0.01 0.01 0.03 -0.03 0.01 16 1 0.19 0.01 0.06 -0.22 0.06 -0.01 -0.03 0.00 0.00 17 1 0.14 0.00 0.05 0.09 0.08 0.00 0.09 0.01 0.03 18 1 0.15 0.04 -0.07 -0.04 -0.19 0.06 0.04 -0.10 0.00 19 8 -0.06 0.00 -0.05 0.11 -0.01 0.06 0.03 0.00 0.03 20 8 -0.05 -0.01 0.00 -0.01 -0.01 -0.14 -0.02 0.00 -0.03 21 1 0.01 0.02 -0.08 -0.13 0.07 -0.06 -0.05 0.03 -0.01 4 5 6 A A A Frequencies -- 136.1271 209.2981 214.6518 Red. masses -- 4.2339 2.1983 1.0637 Frc consts -- 0.0462 0.0567 0.0289 IR Inten -- 1.1922 1.3661 4.0937 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.08 -0.03 -0.30 -0.06 -0.05 -0.30 -0.28 0.04 2 6 0.10 0.02 -0.03 -0.11 -0.03 -0.06 0.01 0.00 0.00 3 1 0.15 -0.02 -0.07 -0.08 0.00 0.03 0.28 0.07 0.34 4 1 0.09 0.06 -0.01 -0.05 -0.08 -0.24 0.07 0.23 -0.35 5 6 0.04 -0.05 0.03 0.02 0.02 0.05 0.00 0.00 0.00 6 6 0.05 -0.04 0.00 0.00 0.06 0.09 0.01 -0.03 -0.01 7 1 0.01 -0.01 0.06 -0.03 0.09 0.22 0.01 -0.02 0.02 8 1 0.08 -0.10 -0.01 0.03 -0.10 0.08 0.01 -0.05 -0.01 9 6 0.10 0.08 -0.07 -0.07 0.11 -0.11 0.01 -0.01 -0.03 10 1 0.18 0.08 -0.19 -0.20 0.20 -0.45 0.03 -0.01 -0.04 11 6 0.07 0.19 0.05 -0.01 -0.10 -0.05 0.01 0.01 0.00 12 1 0.00 0.20 0.07 0.19 -0.16 -0.19 0.00 0.01 0.01 13 1 -0.02 0.22 0.09 -0.10 0.00 -0.02 -0.02 0.01 0.01 14 1 0.18 0.26 0.11 -0.07 -0.28 0.09 0.03 0.02 0.02 15 6 -0.01 -0.15 0.04 0.15 -0.02 0.05 -0.01 -0.01 0.00 16 1 -0.05 -0.17 -0.03 0.21 -0.03 0.08 -0.35 0.16 -0.01 17 1 -0.01 -0.16 0.07 0.17 -0.03 0.12 0.27 0.20 -0.05 18 1 -0.02 -0.19 0.08 0.18 -0.01 -0.05 0.00 -0.36 0.04 19 8 0.02 0.01 0.12 0.05 0.00 0.06 -0.02 0.01 0.00 20 8 -0.30 -0.07 -0.15 -0.02 -0.01 -0.03 0.00 0.01 0.04 21 1 -0.51 0.13 -0.05 -0.14 -0.02 0.11 0.11 0.07 -0.12 7 8 9 A A A Frequencies -- 245.9433 258.1709 282.2146 Red. masses -- 1.0740 2.3675 1.2303 Frc consts -- 0.0383 0.0930 0.0577 IR Inten -- 24.8809 46.5583 37.7465 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.28 0.06 0.03 0.15 -0.06 0.13 0.03 0.01 2 6 0.00 -0.02 0.03 0.06 0.09 -0.06 -0.02 -0.04 0.03 3 1 0.20 0.05 0.32 0.17 0.03 -0.10 -0.17 -0.04 -0.08 4 1 0.05 0.15 -0.25 0.05 0.19 -0.09 -0.04 -0.16 0.19 5 6 0.00 0.00 -0.02 -0.02 0.01 0.01 0.01 0.00 -0.03 6 6 0.00 0.02 -0.04 -0.04 -0.08 0.08 0.01 0.00 -0.02 7 1 0.00 0.00 -0.12 0.02 -0.07 0.24 0.00 0.00 -0.03 8 1 0.02 0.10 -0.03 -0.11 -0.23 0.06 0.01 0.02 -0.02 9 6 0.01 -0.01 0.01 -0.04 -0.05 0.02 0.02 0.00 0.00 10 1 0.02 -0.02 0.05 -0.03 -0.03 -0.08 0.02 0.00 -0.01 11 6 0.00 0.02 0.01 -0.07 0.01 0.01 0.03 0.00 0.00 12 1 -0.03 0.03 0.03 -0.13 0.02 0.01 0.03 0.00 0.00 13 1 0.01 0.00 0.00 -0.05 0.03 0.00 0.03 0.00 0.00 14 1 0.01 0.05 -0.02 -0.04 0.05 -0.01 0.02 0.00 0.00 15 6 0.00 0.02 -0.02 -0.06 -0.07 0.02 0.04 0.07 -0.03 16 1 0.30 -0.11 0.00 -0.20 -0.05 -0.05 -0.23 0.24 0.04 17 1 -0.26 -0.16 0.01 -0.01 -0.04 0.05 0.29 0.26 -0.09 18 1 -0.01 0.35 -0.06 -0.08 -0.21 0.10 0.07 -0.22 -0.04 19 8 0.01 0.00 0.00 0.03 0.00 0.04 -0.02 0.01 -0.03 20 8 -0.01 -0.02 0.01 0.14 0.10 -0.15 -0.04 -0.03 0.04 21 1 -0.24 -0.22 0.40 -0.28 -0.30 0.59 -0.35 -0.31 0.56 10 11 12 A A A Frequencies -- 327.7258 352.7647 373.2447 Red. masses -- 2.7222 2.6342 3.1891 Frc consts -- 0.1723 0.1931 0.2618 IR Inten -- 0.2896 3.4754 4.9966 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.03 -0.04 0.27 -0.13 0.17 0.20 0.16 -0.08 2 6 -0.07 -0.02 -0.05 0.09 0.02 0.17 0.18 0.08 -0.07 3 1 -0.08 0.00 -0.02 0.12 0.05 0.25 0.41 -0.03 -0.13 4 1 -0.04 -0.06 -0.14 0.03 0.16 0.31 0.15 0.32 -0.08 5 6 -0.02 0.00 -0.01 -0.03 0.01 -0.01 0.03 -0.04 -0.02 6 6 0.02 0.00 0.09 -0.03 0.10 -0.01 -0.05 0.11 0.07 7 1 -0.03 0.05 0.28 -0.11 0.10 -0.11 -0.10 0.12 0.07 8 1 -0.11 -0.15 0.07 -0.01 0.20 0.00 -0.13 0.13 0.07 9 6 0.14 0.10 0.11 -0.03 0.11 0.02 -0.09 0.12 0.08 10 1 0.10 0.14 -0.08 -0.09 0.14 -0.05 -0.23 0.22 -0.25 11 6 0.23 -0.06 -0.04 0.01 -0.03 -0.01 -0.06 -0.02 -0.01 12 1 0.38 -0.12 -0.16 0.14 -0.06 -0.05 0.03 -0.04 -0.06 13 1 0.35 -0.03 -0.09 0.04 -0.05 -0.03 0.02 -0.02 -0.04 14 1 0.04 -0.24 -0.05 -0.09 -0.14 -0.01 -0.18 -0.11 -0.04 15 6 -0.17 -0.01 -0.01 0.07 -0.19 0.01 -0.06 0.08 -0.03 16 1 -0.18 -0.05 -0.09 0.06 -0.27 -0.16 -0.15 0.16 0.03 17 1 -0.31 -0.07 -0.08 0.13 -0.24 0.25 -0.08 0.14 -0.20 18 1 -0.24 0.06 0.16 0.10 -0.33 -0.04 -0.10 0.10 0.07 19 8 -0.06 0.01 -0.05 -0.12 -0.01 -0.13 0.07 -0.11 -0.03 20 8 -0.01 0.02 -0.01 0.02 0.03 -0.03 -0.01 -0.21 0.05 21 1 -0.03 -0.07 0.07 0.03 -0.12 0.05 0.01 -0.12 -0.03 13 14 15 A A A Frequencies -- 419.7451 449.3694 504.5614 Red. masses -- 2.4896 1.2713 2.8157 Frc consts -- 0.2584 0.1512 0.4223 IR Inten -- 1.4726 21.0390 5.7538 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.32 0.09 0.01 0.04 0.00 -0.20 0.08 -0.03 2 6 0.01 -0.09 0.07 0.00 0.03 0.00 -0.03 0.00 -0.03 3 1 -0.15 0.05 0.23 0.05 0.01 -0.01 -0.15 0.02 -0.07 4 1 0.00 -0.18 0.17 0.00 0.08 -0.01 0.04 -0.22 -0.17 5 6 0.08 0.06 -0.13 -0.02 0.01 0.00 0.15 0.09 0.07 6 6 -0.01 -0.01 0.07 -0.01 0.01 0.01 0.15 0.06 0.07 7 1 0.10 0.03 0.45 -0.05 0.05 0.21 0.21 0.03 -0.03 8 1 -0.26 -0.36 0.03 0.00 -0.25 -0.02 0.26 0.13 0.08 9 6 -0.06 0.01 0.04 -0.01 0.07 -0.12 -0.03 -0.06 -0.06 10 1 -0.09 0.02 0.03 0.11 -0.15 0.86 -0.08 -0.07 0.07 11 6 -0.07 0.00 0.01 0.02 -0.02 0.00 -0.08 0.01 0.01 12 1 -0.08 0.00 0.00 0.18 -0.03 0.03 -0.19 0.05 0.07 13 1 -0.05 0.01 0.00 -0.13 -0.09 0.06 -0.18 0.03 0.05 14 1 -0.08 0.00 0.00 0.02 -0.10 0.09 0.05 0.13 0.04 15 6 -0.04 -0.05 -0.15 0.00 0.01 0.01 -0.06 -0.02 0.14 16 1 -0.06 -0.12 -0.30 0.01 0.00 0.01 -0.19 -0.13 -0.18 17 1 -0.10 -0.11 -0.11 0.01 0.00 0.03 -0.19 -0.12 0.16 18 1 -0.08 -0.07 -0.02 0.00 0.01 -0.01 -0.16 -0.10 0.48 19 8 0.15 0.10 -0.01 0.01 -0.02 0.00 -0.01 0.02 -0.20 20 8 -0.04 0.01 0.04 0.00 -0.04 0.00 -0.02 -0.07 0.02 21 1 -0.04 0.15 -0.05 -0.02 -0.05 0.04 -0.02 -0.13 0.06 16 17 18 A A A Frequencies -- 567.9513 776.8111 852.9003 Red. masses -- 3.5267 3.5351 1.9942 Frc consts -- 0.6703 1.2568 0.8547 IR Inten -- 7.4980 1.2654 1.9189 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.25 0.09 -0.03 0.05 0.04 -0.10 0.15 0.04 2 6 -0.17 0.26 0.09 -0.05 0.06 0.03 -0.04 0.05 0.04 3 1 -0.15 0.26 0.10 -0.07 0.09 0.06 0.01 -0.01 -0.03 4 1 -0.19 0.31 0.11 -0.07 0.09 0.08 -0.04 0.08 0.00 5 6 -0.09 0.17 -0.03 0.01 -0.01 0.03 0.02 -0.06 0.04 6 6 -0.02 -0.04 -0.05 0.19 0.09 0.19 -0.10 -0.14 0.13 7 1 0.14 -0.05 0.12 0.22 0.05 -0.03 -0.19 -0.22 -0.50 8 1 -0.11 -0.18 -0.07 0.34 0.26 0.21 0.10 0.47 0.18 9 6 0.06 -0.09 0.02 0.01 -0.04 -0.05 -0.02 0.03 -0.04 10 1 0.08 -0.05 -0.24 -0.13 -0.02 0.05 0.24 -0.04 0.05 11 6 0.07 0.01 0.00 -0.01 -0.01 -0.02 0.02 0.03 -0.02 12 1 -0.04 0.02 -0.01 -0.15 0.03 0.07 0.30 0.01 0.02 13 1 0.11 0.06 -0.02 -0.18 0.03 0.05 -0.10 -0.13 0.02 14 1 0.10 0.07 -0.03 0.19 0.13 0.05 -0.07 -0.13 0.05 15 6 0.02 -0.02 -0.02 0.00 -0.03 -0.28 0.02 -0.01 -0.06 16 1 0.08 -0.14 -0.19 -0.05 0.01 -0.26 -0.06 -0.01 -0.13 17 1 0.12 -0.09 0.32 -0.06 -0.01 -0.44 -0.07 -0.03 -0.16 18 1 0.09 -0.18 -0.18 -0.03 0.03 -0.23 -0.03 0.00 0.10 19 8 0.09 -0.05 -0.02 -0.13 -0.09 0.12 0.10 0.06 -0.06 20 8 0.01 -0.19 0.02 0.03 0.00 -0.02 -0.01 0.01 0.01 21 1 -0.01 -0.08 -0.03 0.05 -0.06 -0.01 -0.05 0.07 0.01 19 20 21 A A A Frequencies -- 891.8448 929.4489 946.9930 Red. masses -- 2.0713 2.1651 1.4068 Frc consts -- 0.9707 1.1020 0.7433 IR Inten -- 10.1507 5.2574 0.8290 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.12 0.01 0.22 -0.29 -0.06 -0.19 0.32 0.03 2 6 0.07 0.04 -0.01 0.07 -0.06 -0.08 0.04 -0.09 0.06 3 1 -0.34 0.25 0.11 -0.02 0.03 0.07 0.22 -0.31 -0.27 4 1 0.17 -0.42 -0.11 0.04 -0.09 0.06 0.12 -0.06 -0.23 5 6 0.11 0.11 -0.01 -0.04 0.11 -0.06 -0.04 0.04 0.06 6 6 -0.03 -0.10 -0.06 -0.12 0.04 0.11 0.01 0.00 0.00 7 1 -0.03 -0.11 -0.13 -0.06 -0.02 -0.14 0.04 -0.01 0.01 8 1 -0.01 0.01 -0.05 -0.25 0.31 0.12 0.06 -0.02 0.00 9 6 -0.01 0.06 0.03 -0.03 -0.09 -0.06 0.00 0.01 0.00 10 1 0.18 0.03 0.01 -0.06 -0.09 -0.01 0.03 0.00 -0.02 11 6 -0.06 0.03 0.02 0.13 -0.01 -0.06 -0.01 0.00 0.01 12 1 0.22 -0.03 -0.06 0.01 0.07 0.13 0.01 -0.01 -0.02 13 1 0.08 -0.11 -0.03 -0.22 0.03 0.07 0.05 0.00 -0.01 14 1 -0.33 -0.21 -0.03 0.48 0.20 0.11 -0.07 -0.03 -0.02 15 6 0.04 0.05 -0.03 0.00 0.07 0.04 -0.05 0.08 -0.07 16 1 -0.07 -0.05 -0.32 0.00 -0.07 -0.21 0.09 -0.15 -0.38 17 1 -0.07 -0.06 0.05 0.00 -0.04 0.33 0.07 -0.06 0.45 18 1 -0.03 -0.05 0.22 0.00 -0.09 0.07 0.05 -0.21 -0.28 19 8 -0.10 -0.05 0.10 -0.03 -0.01 0.05 0.01 -0.01 0.00 20 8 0.03 -0.05 -0.02 0.01 -0.03 -0.01 -0.01 0.02 0.01 21 1 0.03 -0.06 -0.02 0.01 -0.01 -0.02 0.00 0.01 0.01 22 23 24 A A A Frequencies -- 979.1169 1005.4597 1015.5360 Red. masses -- 1.5578 1.4256 4.8277 Frc consts -- 0.8799 0.8491 2.9335 IR Inten -- 2.1925 0.0940 4.3814 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.18 -0.05 0.30 -0.23 -0.07 0.20 -0.08 -0.04 2 6 -0.01 -0.03 -0.05 -0.03 -0.04 -0.07 -0.06 0.02 -0.04 3 1 0.04 0.01 0.06 0.12 -0.03 0.08 0.07 0.03 0.08 4 1 -0.08 0.10 0.11 -0.14 0.22 0.18 -0.15 0.29 0.17 5 6 -0.06 0.03 -0.05 -0.05 0.03 -0.03 0.02 0.04 -0.04 6 6 0.11 -0.02 0.03 0.03 -0.03 0.06 0.01 0.01 -0.03 7 1 0.29 -0.08 -0.04 0.12 -0.08 -0.12 0.07 0.01 0.05 8 1 0.04 0.08 0.04 0.25 0.10 0.07 0.00 -0.06 -0.03 9 6 0.04 0.01 0.06 -0.01 0.02 -0.08 0.02 -0.01 0.03 10 1 0.25 0.00 -0.09 0.09 -0.03 0.05 0.09 -0.01 -0.05 11 6 -0.09 0.05 -0.07 -0.01 0.00 0.11 -0.02 0.02 -0.02 12 1 0.41 0.05 0.12 -0.18 -0.10 -0.23 0.13 0.02 0.04 13 1 -0.38 -0.28 0.05 0.52 0.15 -0.10 -0.11 -0.09 0.01 14 1 -0.17 -0.22 0.15 -0.32 -0.04 -0.21 -0.04 -0.06 0.05 15 6 -0.06 0.00 0.04 0.00 0.03 0.02 0.09 0.06 0.02 16 1 0.09 0.00 0.18 -0.01 -0.02 -0.09 -0.13 -0.04 -0.39 17 1 0.10 0.05 0.21 -0.01 -0.02 0.14 -0.16 -0.10 0.00 18 1 0.04 -0.02 -0.25 0.00 -0.04 0.05 -0.06 -0.04 0.49 19 8 0.00 0.01 0.00 0.00 0.01 0.01 0.11 -0.35 -0.04 20 8 0.01 -0.02 0.00 0.01 -0.02 0.00 -0.15 0.27 0.07 21 1 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.08 -0.12 0.08 25 26 27 A A A Frequencies -- 1034.8867 1105.0315 1149.2818 Red. masses -- 1.5980 2.0135 1.6474 Frc consts -- 1.0084 1.4486 1.2820 IR Inten -- 1.4491 1.0495 6.6348 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.10 0.01 0.06 -0.12 -0.02 -0.09 0.18 0.03 2 6 0.08 0.07 -0.01 -0.02 0.03 -0.03 0.00 -0.03 0.05 3 1 -0.32 0.26 0.09 -0.08 0.11 0.09 0.07 -0.12 -0.10 4 1 0.17 -0.38 -0.09 -0.05 0.03 0.09 0.04 0.02 -0.10 5 6 -0.01 0.01 -0.01 -0.01 -0.07 -0.02 0.02 0.05 -0.05 6 6 0.01 -0.02 0.06 0.03 -0.08 0.00 -0.05 0.08 0.05 7 1 0.01 -0.04 -0.09 -0.39 0.02 -0.09 0.07 0.04 0.02 8 1 -0.01 0.15 0.07 0.13 0.01 0.01 -0.50 0.19 0.03 9 6 -0.01 0.02 -0.04 0.14 0.14 0.05 0.14 -0.01 -0.07 10 1 -0.03 0.01 0.05 0.00 0.18 0.08 0.64 -0.11 -0.09 11 6 0.01 -0.02 0.03 -0.08 -0.14 -0.04 -0.09 -0.06 0.02 12 1 -0.14 -0.03 -0.07 -0.54 -0.03 0.12 -0.24 -0.07 -0.05 13 1 0.16 0.10 -0.02 -0.29 0.15 0.05 -0.01 0.04 -0.01 14 1 -0.02 0.04 -0.07 0.23 0.15 0.00 -0.13 -0.03 -0.06 15 6 -0.10 -0.04 0.01 -0.01 0.07 0.01 0.01 -0.04 0.01 16 1 0.15 0.02 0.35 0.03 -0.07 -0.21 -0.03 0.05 0.13 17 1 0.18 0.10 0.12 -0.01 -0.05 0.28 0.00 0.02 -0.13 18 1 0.06 0.01 -0.49 0.01 -0.12 0.03 -0.01 0.08 0.07 19 8 0.05 -0.08 -0.04 0.01 0.02 0.01 -0.02 -0.01 0.01 20 8 -0.04 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 0.01 -0.04 0.03 -0.01 0.03 0.00 0.01 -0.02 0.00 28 29 30 A A A Frequencies -- 1180.0872 1228.2930 1262.4469 Red. masses -- 1.9013 2.3546 2.3868 Frc consts -- 1.5600 2.0930 2.2413 IR Inten -- 11.7801 12.6271 31.1255 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.27 -0.03 0.11 -0.06 -0.02 0.28 0.04 -0.06 2 6 0.05 0.03 -0.06 0.03 -0.07 -0.01 -0.09 -0.04 -0.04 3 1 -0.14 0.18 0.12 0.16 -0.16 -0.10 0.22 -0.07 0.13 4 1 0.04 -0.18 0.08 0.08 -0.12 -0.11 -0.18 0.31 0.13 5 6 -0.07 -0.05 0.14 -0.11 0.24 0.08 0.27 0.11 0.10 6 6 -0.08 0.13 0.01 -0.07 -0.07 -0.03 -0.06 -0.02 -0.02 7 1 -0.38 0.23 0.19 0.16 -0.12 -0.03 -0.50 0.09 -0.03 8 1 0.43 -0.22 0.00 0.56 -0.08 0.00 -0.01 -0.02 -0.02 9 6 0.07 -0.11 -0.01 0.01 0.08 0.06 0.03 -0.02 0.00 10 1 0.37 -0.15 -0.14 0.10 0.08 0.02 -0.07 0.00 0.00 11 6 -0.04 0.02 0.00 0.00 -0.06 -0.03 0.00 0.01 0.00 12 1 0.09 -0.01 -0.02 -0.16 0.01 0.10 0.00 0.00 0.00 13 1 0.01 -0.10 -0.02 -0.12 0.09 0.02 -0.01 -0.04 0.00 14 1 -0.13 -0.10 0.03 0.17 0.08 0.01 -0.03 -0.03 0.01 15 6 0.00 0.02 -0.04 0.03 -0.10 -0.03 -0.10 -0.03 -0.02 16 1 -0.02 -0.03 -0.16 -0.14 0.11 0.20 0.16 -0.06 0.13 17 1 -0.04 -0.03 -0.02 0.00 0.04 -0.40 0.21 0.15 0.01 18 1 0.01 -0.05 -0.05 -0.02 0.24 0.02 0.03 0.03 -0.42 19 8 0.03 0.02 -0.03 0.02 -0.02 -0.02 -0.03 -0.02 0.01 20 8 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 21 1 -0.06 0.07 0.02 -0.03 0.02 0.02 0.05 -0.09 0.01 31 32 33 A A A Frequencies -- 1297.8322 1330.4510 1397.8597 Red. masses -- 1.6974 1.5425 1.1396 Frc consts -- 1.6845 1.6086 1.3120 IR Inten -- 11.1943 1.7986 60.1798 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.18 -0.04 -0.04 0.12 0.01 0.08 -0.14 0.01 2 6 -0.01 0.02 -0.07 -0.02 0.01 0.02 -0.02 0.04 0.01 3 1 0.06 0.08 0.15 -0.05 0.02 0.01 0.15 -0.07 -0.07 4 1 -0.07 -0.06 0.19 -0.02 0.09 -0.02 0.03 -0.18 -0.03 5 6 0.02 -0.05 0.20 0.09 -0.06 -0.09 -0.01 -0.01 0.01 6 6 -0.01 -0.01 -0.06 -0.08 0.04 0.00 -0.02 0.00 0.00 7 1 0.59 -0.15 0.05 0.29 -0.06 0.01 0.08 -0.02 0.01 8 1 -0.48 0.08 -0.06 0.52 -0.17 0.01 0.01 0.01 0.00 9 6 -0.06 0.06 0.01 -0.11 0.03 0.04 0.02 0.00 0.00 10 1 0.26 0.00 -0.01 0.56 -0.08 -0.10 -0.07 0.01 0.01 11 6 0.02 -0.04 -0.01 0.01 -0.05 -0.02 0.00 0.01 0.00 12 1 -0.06 -0.01 0.04 0.04 0.00 0.11 -0.04 0.00 -0.03 13 1 -0.02 0.11 0.01 0.07 0.15 -0.03 -0.04 -0.04 0.02 14 1 0.12 0.09 -0.04 0.23 0.13 0.02 -0.04 -0.03 -0.01 15 6 0.00 0.02 -0.03 -0.03 0.02 -0.01 0.00 0.01 0.01 16 1 0.01 -0.06 -0.18 0.12 0.00 0.11 0.00 -0.02 -0.05 17 1 -0.04 0.00 -0.09 0.09 0.01 0.20 -0.05 0.00 -0.07 18 1 0.04 -0.07 -0.15 -0.04 -0.05 0.05 0.03 -0.04 -0.05 19 8 0.00 0.01 -0.03 -0.02 0.00 0.02 0.02 0.05 0.02 20 8 0.00 0.00 0.00 0.00 0.01 -0.01 -0.05 0.01 -0.02 21 1 -0.06 0.08 0.02 0.08 -0.10 -0.02 0.49 -0.78 -0.13 34 35 36 A A A Frequencies -- 1404.3394 1411.1056 1421.2702 Red. masses -- 1.2793 1.3131 1.2945 Frc consts -- 1.4865 1.5405 1.5407 IR Inten -- 11.7496 4.0090 12.2028 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.18 0.03 -0.12 0.17 -0.04 -0.21 0.32 -0.04 2 6 -0.03 0.04 0.03 0.04 -0.05 -0.03 0.06 -0.08 -0.02 3 1 0.14 -0.12 -0.17 -0.15 0.11 0.15 -0.34 0.18 0.19 4 1 0.05 -0.16 -0.14 -0.04 0.17 0.12 -0.06 0.36 0.11 5 6 0.00 0.00 -0.04 -0.04 0.03 0.04 -0.03 0.01 -0.01 6 6 0.04 0.00 0.01 0.06 -0.02 0.00 0.03 0.00 0.00 7 1 -0.16 0.03 -0.11 -0.21 0.04 -0.06 -0.11 0.02 -0.10 8 1 -0.03 -0.09 0.00 -0.20 -0.02 -0.01 -0.01 -0.11 -0.01 9 6 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.05 0.01 0.01 10 1 0.11 -0.02 -0.01 0.04 -0.01 0.00 0.17 -0.03 -0.04 11 6 -0.06 -0.02 -0.01 -0.09 -0.03 -0.01 0.06 0.00 0.01 12 1 0.26 0.00 0.14 0.38 0.00 0.20 -0.16 0.00 -0.06 13 1 0.27 0.15 -0.11 0.40 0.20 -0.17 -0.19 -0.03 0.09 14 1 0.21 0.12 0.11 0.29 0.17 0.17 -0.11 -0.05 -0.11 15 6 0.00 0.01 0.11 0.01 -0.01 -0.06 0.01 0.00 0.08 16 1 -0.09 -0.18 -0.36 -0.03 0.12 0.17 -0.14 -0.11 -0.28 17 1 -0.09 0.13 -0.36 0.01 -0.09 0.14 -0.07 0.07 -0.27 18 1 0.15 0.01 -0.36 -0.06 0.04 0.15 0.12 0.07 -0.29 19 8 -0.01 -0.01 0.00 0.01 0.02 0.00 0.01 0.01 0.00 20 8 0.01 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 21 1 -0.06 0.09 0.02 0.15 -0.23 -0.04 0.11 -0.17 -0.03 37 38 39 A A A Frequencies -- 1431.4573 1456.3171 1480.5356 Red. masses -- 1.6141 1.0990 1.0672 Frc consts -- 1.9486 1.3732 1.3782 IR Inten -- 3.8810 2.8686 7.4688 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.20 0.02 -0.06 -0.07 0.01 0.02 0.04 -0.01 2 6 -0.03 0.04 0.01 0.01 0.00 0.01 0.00 0.00 0.00 3 1 0.16 -0.11 -0.14 -0.08 -0.02 -0.10 0.01 0.01 0.04 4 1 0.04 -0.16 -0.08 -0.01 0.10 0.01 0.00 -0.02 -0.01 5 6 -0.03 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.14 -0.01 0.00 0.02 -0.06 -0.05 -0.01 0.00 0.00 7 1 -0.51 0.13 -0.10 -0.12 0.13 0.68 0.01 0.00 0.02 8 1 -0.23 -0.10 -0.02 0.12 0.64 0.04 0.04 0.01 0.00 9 6 -0.15 0.01 0.03 -0.03 0.00 0.00 0.02 0.00 0.01 10 1 0.47 -0.10 -0.10 0.12 -0.03 -0.01 -0.04 0.01 0.01 11 6 0.08 -0.01 0.01 0.00 0.00 0.00 -0.04 -0.02 0.05 12 1 -0.12 -0.01 -0.06 0.00 -0.01 -0.03 0.41 -0.24 -0.45 13 1 -0.21 0.05 0.10 0.05 -0.05 -0.02 -0.26 -0.03 0.11 14 1 -0.09 0.01 -0.19 0.07 0.02 0.04 0.09 0.53 -0.43 15 6 0.01 -0.01 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 16 1 -0.05 0.11 0.15 0.05 -0.04 -0.03 -0.03 0.01 0.00 17 1 0.03 -0.07 0.15 -0.03 0.03 -0.08 -0.02 -0.02 0.01 18 1 -0.06 0.06 0.14 0.02 -0.06 -0.02 0.01 0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1484.4708 1488.9414 1491.3971 Red. masses -- 1.0523 1.0461 1.0473 Frc consts -- 1.3662 1.3664 1.3725 IR Inten -- 0.8050 7.2898 1.6060 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.30 0.04 0.10 0.21 -0.03 0.38 0.20 -0.03 2 6 0.03 0.00 0.02 -0.02 0.00 -0.01 -0.02 -0.02 0.01 3 1 -0.28 -0.06 -0.34 0.14 0.05 0.23 -0.11 0.10 0.19 4 1 -0.01 0.30 -0.06 0.02 -0.17 -0.03 0.09 0.00 -0.36 5 6 -0.01 0.02 0.02 0.00 -0.01 -0.02 -0.01 0.01 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.01 -0.02 -0.08 -0.01 0.03 0.14 -0.02 0.00 -0.03 8 1 -0.04 -0.07 -0.01 0.05 0.12 0.01 -0.02 -0.02 0.00 9 6 0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.00 10 1 -0.05 0.00 0.01 -0.07 -0.02 0.02 0.04 0.00 0.00 11 6 0.01 -0.02 0.00 0.02 -0.03 -0.01 0.00 0.01 0.00 12 1 0.14 0.04 0.18 0.20 0.11 0.40 -0.07 -0.02 -0.08 13 1 -0.11 0.30 0.05 -0.15 0.55 0.07 0.04 -0.13 -0.02 14 1 -0.16 0.01 -0.20 -0.31 -0.08 -0.29 0.07 0.00 0.08 15 6 -0.03 0.02 -0.01 0.02 0.00 0.01 0.01 0.04 0.00 16 1 0.40 -0.16 0.05 -0.14 0.09 0.03 0.20 0.05 0.23 17 1 0.08 0.16 -0.21 -0.13 -0.11 0.05 -0.37 -0.15 -0.18 18 1 -0.06 -0.26 0.20 0.05 -0.01 -0.11 0.06 -0.53 -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 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 43 44 45 A A A Frequencies -- 1501.3895 1517.5694 2965.4157 Red. masses -- 1.0632 1.0572 1.0671 Frc consts -- 1.4121 1.4345 5.5289 IR Inten -- 3.3685 7.0862 20.0384 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.26 -0.04 0.45 0.17 -0.02 0.00 0.00 -0.02 2 6 0.00 0.00 -0.03 -0.02 -0.02 0.02 0.00 0.00 0.00 3 1 0.36 0.01 0.29 -0.17 0.12 0.18 0.00 0.00 0.00 4 1 -0.04 -0.33 0.30 0.11 0.01 -0.44 0.01 0.00 0.00 5 6 -0.04 0.02 -0.03 -0.03 -0.03 0.02 0.00 0.00 0.00 6 6 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.07 7 1 -0.08 0.02 -0.01 0.03 0.01 0.06 0.05 0.21 -0.06 8 1 0.01 0.00 0.00 -0.04 0.06 0.00 -0.04 -0.10 0.92 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 1 -0.01 -0.01 -0.02 0.01 0.00 0.01 -0.01 -0.08 0.03 13 1 0.00 -0.03 0.00 0.01 0.01 0.00 -0.08 0.01 -0.24 14 1 0.01 0.01 0.01 -0.01 0.00 0.00 -0.03 0.03 0.04 15 6 -0.03 0.01 0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 16 1 0.41 -0.23 -0.04 0.08 -0.17 -0.22 0.00 -0.01 0.00 17 1 0.16 0.23 -0.25 0.41 0.25 0.04 0.00 0.00 0.00 18 1 -0.07 -0.19 0.23 -0.11 0.33 0.21 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.01 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 0.02 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2972.0280 3034.8061 3043.8179 Red. masses -- 1.0568 1.0885 1.0798 Frc consts -- 5.5000 5.9064 5.8945 IR Inten -- 49.2216 19.5643 26.3622 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.02 -0.06 0.03 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.02 0.01 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 -0.02 -0.02 -0.08 0.03 0.00 0.00 0.00 7 1 0.01 0.05 -0.01 0.24 0.92 -0.17 0.00 0.01 0.00 8 1 -0.02 -0.03 0.27 0.00 0.00 -0.22 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 11 6 -0.03 -0.01 -0.05 0.00 0.00 0.00 -0.02 -0.05 0.06 12 1 0.02 0.22 -0.10 0.00 0.00 0.00 0.09 0.85 -0.29 13 1 0.31 -0.02 0.86 0.00 0.00 0.01 -0.10 -0.01 -0.26 14 1 0.10 -0.11 -0.12 0.01 0.00 -0.01 0.18 -0.19 -0.15 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.02 -0.03 0.02 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 18 1 0.00 0.00 0.00 0.03 0.00 0.01 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3053.2617 3059.2140 3116.2706 Red. masses -- 1.0365 1.0354 1.0967 Frc consts -- 5.6930 5.7092 6.2747 IR Inten -- 16.8568 19.1613 23.0338 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 -0.17 0.03 0.04 0.57 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.03 -0.03 -0.02 0.00 0.00 0.00 3 1 -0.06 -0.14 0.07 0.17 0.45 -0.22 0.00 0.00 0.00 4 1 0.16 0.03 0.05 -0.52 -0.09 -0.15 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 0.01 0.03 -0.01 0.02 0.07 -0.01 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.08 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.07 0.04 12 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.04 -0.31 0.12 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.08 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.55 -0.55 -0.51 15 6 0.01 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.22 0.45 -0.22 0.06 0.13 -0.06 0.00 0.00 0.00 17 1 0.23 -0.35 -0.13 0.07 -0.11 -0.04 0.00 0.00 0.00 18 1 -0.62 -0.06 -0.19 -0.19 -0.02 -0.06 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3126.6294 3138.7333 3142.1197 Red. masses -- 1.1022 1.1030 1.1025 Frc consts -- 6.3481 6.4023 6.4130 IR Inten -- 15.4356 20.2219 25.1294 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.03 0.06 0.77 -0.02 -0.03 -0.19 2 6 0.01 0.01 0.00 -0.04 0.00 -0.08 -0.06 -0.06 0.03 3 1 -0.04 -0.10 0.05 -0.08 -0.20 0.08 0.24 0.67 -0.32 4 1 -0.12 -0.02 -0.04 0.56 0.09 0.14 0.52 0.08 0.16 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 0.00 0.00 -0.01 0.00 0.01 0.03 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.07 -0.05 0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 16 1 0.28 0.61 -0.31 0.02 0.04 -0.02 0.04 0.08 -0.04 17 1 0.01 -0.05 -0.01 -0.02 0.03 0.01 0.05 -0.08 -0.03 18 1 0.61 0.05 0.20 0.03 0.00 0.01 0.13 0.01 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3145.5085 3217.3230 3836.4169 Red. masses -- 1.1007 1.0882 1.0684 Frc consts -- 6.4167 6.6367 9.2652 IR Inten -- 13.8347 6.8295 33.3049 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.03 0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.01 0.03 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 -0.08 -0.02 0.00 0.00 0.00 10 1 0.00 -0.02 0.00 0.20 0.95 0.19 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.04 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.04 0.04 0.03 0.00 0.00 0.00 15 6 0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.14 0.26 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.46 0.70 0.28 -0.01 0.01 0.01 0.00 0.00 0.00 18 1 -0.28 -0.04 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.04 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.69 -0.39 -0.61 ------------------- - 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 -- 674.599321312.681931569.66014 X 0.99961 -0.02475 0.01280 Y 0.02410 0.99853 0.04865 Z -0.01399 -0.04832 0.99873 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12839 0.06598 0.05518 Rotational constants (GHZ): 2.67528 1.37485 1.14977 Zero-point vibrational energy 477903.0 (Joules/Mol) 114.22155 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.55 99.94 176.38 195.86 301.13 (Kelvin) 308.84 353.86 371.45 406.04 471.52 507.55 537.02 603.92 646.54 725.95 817.15 1117.66 1227.13 1283.16 1337.27 1362.51 1408.73 1446.63 1461.13 1488.97 1589.89 1653.56 1697.88 1767.24 1816.38 1867.29 1914.22 2011.21 2020.53 2030.26 2044.89 2059.55 2095.31 2130.16 2135.82 2142.25 2145.79 2160.16 2183.44 4266.57 4276.08 4366.40 4379.37 4392.96 4401.52 4483.61 4498.52 4515.93 4520.80 4525.68 4629.00 5519.74 Zero-point correction= 0.182024 (Hartree/Particle) Thermal correction to Energy= 0.193021 Thermal correction to Enthalpy= 0.193965 Thermal correction to Gibbs Free Energy= 0.145249 Sum of electronic and zero-point Energies= -386.610342 Sum of electronic and thermal Energies= -386.599345 Sum of electronic and thermal Enthalpies= -386.598400 Sum of electronic and thermal Free Energies= -386.647117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.123 39.044 102.532 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.721 Vibrational 119.345 33.082 32.246 Vibration 1 0.594 1.981 5.225 Vibration 2 0.598 1.969 4.169 Vibration 3 0.610 1.930 3.059 Vibration 4 0.614 1.917 2.858 Vibration 5 0.642 1.827 2.050 Vibration 6 0.645 1.819 2.004 Vibration 7 0.660 1.769 1.759 Vibration 8 0.667 1.749 1.674 Vibration 9 0.681 1.707 1.520 Vibration 10 0.711 1.620 1.271 Vibration 11 0.729 1.570 1.154 Vibration 12 0.745 1.527 1.066 Vibration 13 0.782 1.427 0.893 Vibration 14 0.808 1.362 0.798 Vibration 15 0.860 1.240 0.647 Vibration 16 0.924 1.101 0.508 Q Log10(Q) Ln(Q) Total Bot 0.154981D-66 -66.809720 -153.835066 Total V=0 0.822541D+17 16.915158 38.948590 Vib (Bot) 0.368684D-80 -80.433346 -185.204623 Vib (Bot) 1 0.508372D+01 0.706181 1.626042 Vib (Bot) 2 0.296947D+01 0.472678 1.088382 Vib (Bot) 3 0.166594D+01 0.221660 0.510392 Vib (Bot) 4 0.149526D+01 0.174717 0.402300 Vib (Bot) 5 0.949230D+00 -0.022629 -0.052104 Vib (Bot) 6 0.923554D+00 -0.034538 -0.079526 Vib (Bot) 7 0.795079D+00 -0.099590 -0.229314 Vib (Bot) 8 0.753013D+00 -0.123198 -0.283673 Vib (Bot) 9 0.680463D+00 -0.167196 -0.384982 Vib (Bot) 10 0.570925D+00 -0.243421 -0.560497 Vib (Bot) 11 0.522069D+00 -0.282272 -0.649955 Vib (Bot) 12 0.486691D+00 -0.312747 -0.720127 Vib (Bot) 13 0.418405D+00 -0.378403 -0.871304 Vib (Bot) 14 0.381813D+00 -0.418149 -0.962825 Vib (Bot) 15 0.324414D+00 -0.488901 -1.125736 Vib (Bot) 16 0.271532D+00 -0.566180 -1.303677 Vib (V=0) 0.195674D+04 3.291532 7.579033 Vib (V=0) 1 0.560824D+01 0.748827 1.724238 Vib (V=0) 2 0.351127D+01 0.545464 1.255977 Vib (V=0) 3 0.223936D+01 0.350124 0.806189 Vib (V=0) 4 0.207664D+01 0.317362 0.730752 Vib (V=0) 5 0.157286D+01 0.196691 0.452898 Vib (V=0) 6 0.155022D+01 0.190392 0.438394 Vib (V=0) 7 0.143923D+01 0.158130 0.364107 Vib (V=0) 8 0.140390D+01 0.147335 0.339251 Vib (V=0) 9 0.134441D+01 0.128532 0.295956 Vib (V=0) 10 0.125892D+01 0.099997 0.230252 Vib (V=0) 11 0.122288D+01 0.087384 0.201209 Vib (V=0) 12 0.119776D+01 0.078369 0.180452 Vib (V=0) 13 0.115197D+01 0.061441 0.141472 Vib (V=0) 14 0.112911D+01 0.052737 0.121431 Vib (V=0) 15 0.109602D+01 0.039820 0.091689 Vib (V=0) 16 0.106897D+01 0.028966 0.066698 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.422038D+06 5.625352 12.952851 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002359 -0.000001341 -0.000002041 2 6 -0.000007295 0.000007169 0.000005215 3 1 0.000000163 0.000000388 -0.000000989 4 1 0.000001609 -0.000001105 -0.000000849 5 6 -0.000003709 -0.000019399 0.000005916 6 6 -0.000000336 0.000006349 -0.000000461 7 1 0.000002303 -0.000000850 -0.000000018 8 1 -0.000000220 -0.000001781 -0.000002014 9 6 -0.000011711 -0.000003756 0.000003759 10 1 0.000006501 0.000000023 -0.000002251 11 6 0.000005981 0.000002482 -0.000002108 12 1 0.000000161 -0.000000086 -0.000001240 13 1 -0.000000766 0.000000926 -0.000001046 14 1 -0.000000118 0.000000685 0.000000299 15 6 0.000002967 0.000005036 0.000001585 16 1 -0.000000848 -0.000000754 0.000001414 17 1 -0.000002004 -0.000001593 0.000000815 18 1 -0.000000283 -0.000001679 -0.000001372 19 8 0.000002201 0.000015134 -0.000002755 20 8 0.000000256 -0.000004748 -0.000003826 21 1 0.000002790 -0.000001100 0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019399 RMS 0.000004428 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012051 RMS 0.000002219 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 --- 0.00062 0.00089 0.00124 0.00297 0.00314 Eigenvalues --- 0.00627 0.00797 0.01185 0.03720 0.04170 Eigenvalues --- 0.04282 0.04426 0.04515 0.04532 0.04636 Eigenvalues --- 0.05571 0.05723 0.06737 0.07288 0.08405 Eigenvalues --- 0.10386 0.11646 0.11930 0.12139 0.12538 Eigenvalues --- 0.12963 0.13335 0.13943 0.14250 0.14417 Eigenvalues --- 0.15004 0.17241 0.18038 0.18685 0.18982 Eigenvalues --- 0.21267 0.26223 0.27445 0.28823 0.30190 Eigenvalues --- 0.30914 0.31488 0.32055 0.32611 0.33419 Eigenvalues --- 0.33847 0.33949 0.34147 0.34279 0.34360 Eigenvalues --- 0.34635 0.34836 0.34969 0.35321 0.36683 Eigenvalues --- 0.44576 0.52770 Angle between quadratic step and forces= 79.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00078395 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05912 0.00000 0.00000 0.00001 0.00001 2.05913 R2 2.05825 0.00000 0.00000 0.00000 0.00000 2.05824 R3 2.05839 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.88245 -0.00001 0.00000 -0.00003 -0.00003 2.88242 R5 2.90896 0.00000 0.00000 -0.00004 -0.00004 2.90891 R6 2.87545 0.00000 0.00000 0.00000 0.00000 2.87546 R7 2.71942 0.00001 0.00000 0.00007 0.00007 2.71949 R8 2.07055 0.00000 0.00000 0.00002 0.00002 2.07057 R9 2.07963 0.00000 0.00000 0.00001 0.00001 2.07964 R10 2.81118 0.00000 0.00000 0.00000 0.00000 2.81118 R11 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R12 2.80523 -0.00001 0.00000 -0.00003 -0.00003 2.80520 R13 2.06777 0.00000 0.00000 -0.00001 -0.00001 2.06776 R14 2.07785 0.00000 0.00000 0.00001 0.00001 2.07785 R15 2.05881 0.00000 0.00000 0.00001 0.00001 2.05881 R16 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R17 2.05619 0.00000 0.00000 0.00000 0.00000 2.05618 R18 2.06120 0.00000 0.00000 0.00000 0.00000 2.06120 R19 2.69212 -0.00001 0.00000 -0.00002 -0.00002 2.69210 R20 1.81743 0.00000 0.00000 0.00001 0.00001 1.81744 A1 1.89616 0.00000 0.00000 -0.00001 -0.00001 1.89615 A2 1.89572 0.00000 0.00000 -0.00003 -0.00003 1.89569 A3 1.93118 0.00000 0.00000 0.00002 0.00002 1.93119 A4 1.89546 0.00000 0.00000 0.00000 0.00000 1.89546 A5 1.91593 0.00000 0.00000 0.00002 0.00002 1.91594 A6 1.92866 0.00000 0.00000 0.00001 0.00001 1.92868 A7 1.90846 0.00000 0.00000 0.00001 0.00001 1.90847 A8 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A9 1.76463 0.00000 0.00000 -0.00002 -0.00002 1.76461 A10 1.96216 0.00000 0.00000 0.00003 0.00003 1.96220 A11 1.94836 0.00000 0.00000 -0.00002 -0.00002 1.94834 A12 1.93645 0.00000 0.00000 -0.00001 -0.00001 1.93644 A13 1.87205 0.00000 0.00000 -0.00001 -0.00001 1.87204 A14 1.85891 0.00000 0.00000 0.00004 0.00004 1.85896 A15 2.06001 0.00000 0.00000 0.00001 0.00001 2.06001 A16 1.83873 0.00000 0.00000 -0.00006 -0.00006 1.83867 A17 1.89464 0.00000 0.00000 0.00002 0.00002 1.89466 A18 1.92662 0.00000 0.00000 -0.00001 -0.00001 1.92661 A19 2.07443 -0.00001 0.00000 -0.00005 -0.00005 2.07438 A20 2.09175 0.00000 0.00000 -0.00003 -0.00003 2.09172 A21 2.08214 0.00000 0.00000 0.00001 0.00001 2.08214 A22 1.94613 0.00000 0.00000 0.00001 0.00001 1.94613 A23 1.95051 0.00000 0.00000 0.00000 0.00000 1.95051 A24 1.95278 0.00000 0.00000 -0.00001 -0.00001 1.95277 A25 1.85249 0.00000 0.00000 0.00002 0.00002 1.85251 A26 1.88934 0.00000 0.00000 0.00001 0.00001 1.88935 A27 1.86764 0.00000 0.00000 -0.00002 -0.00002 1.86762 A28 1.91632 0.00000 0.00000 -0.00001 -0.00001 1.91631 A29 1.94072 0.00000 0.00000 0.00004 0.00004 1.94076 A30 1.92608 0.00000 0.00000 -0.00002 -0.00002 1.92606 A31 1.87901 0.00000 0.00000 -0.00001 -0.00001 1.87900 A32 1.89278 0.00000 0.00000 -0.00001 -0.00001 1.89277 A33 1.90771 0.00000 0.00000 0.00002 0.00002 1.90773 A34 1.93628 0.00000 0.00000 0.00003 0.00003 1.93631 A35 1.76885 0.00000 0.00000 -0.00001 -0.00001 1.76884 D1 0.96027 0.00000 0.00000 0.00019 0.00019 0.96046 D2 3.13278 0.00000 0.00000 0.00024 0.00024 3.13302 D3 -1.09653 0.00000 0.00000 0.00021 0.00021 -1.09632 D4 -1.13237 0.00000 0.00000 0.00018 0.00018 -1.13219 D5 1.04014 0.00000 0.00000 0.00023 0.00023 1.04037 D6 3.09401 0.00000 0.00000 0.00021 0.00021 3.09421 D7 3.06062 0.00000 0.00000 0.00017 0.00017 3.06079 D8 -1.05005 0.00000 0.00000 0.00022 0.00022 -1.04983 D9 1.00382 0.00000 0.00000 0.00019 0.00019 1.00401 D10 0.80952 0.00000 0.00000 0.00031 0.00031 0.80982 D11 -1.15240 0.00000 0.00000 0.00036 0.00036 -1.15205 D12 2.95422 0.00000 0.00000 0.00033 0.00033 2.95455 D13 -1.34657 0.00000 0.00000 0.00028 0.00028 -1.34629 D14 2.97469 0.00000 0.00000 0.00033 0.00033 2.97502 D15 0.79813 0.00000 0.00000 0.00030 0.00030 0.79843 D16 2.74737 0.00000 0.00000 0.00028 0.00028 2.74765 D17 0.78545 0.00000 0.00000 0.00033 0.00033 0.78578 D18 -1.39112 0.00000 0.00000 0.00031 0.00031 -1.39081 D19 -1.12905 0.00000 0.00000 0.00017 0.00017 -1.12889 D20 3.07652 0.00000 0.00000 0.00016 0.00016 3.07668 D21 0.95646 0.00000 0.00000 0.00013 0.00013 0.95659 D22 1.01260 0.00000 0.00000 0.00021 0.00021 1.01281 D23 -1.06500 0.00000 0.00000 0.00020 0.00020 -1.06481 D24 3.09812 0.00000 0.00000 0.00017 0.00017 3.09829 D25 -3.07486 0.00000 0.00000 0.00020 0.00020 -3.07466 D26 1.13072 0.00000 0.00000 0.00019 0.00019 1.13091 D27 -0.98934 0.00000 0.00000 0.00016 0.00016 -0.98918 D28 -3.09830 0.00000 0.00000 0.00028 0.00028 -3.09802 D29 1.15733 0.00000 0.00000 0.00028 0.00028 1.15761 D30 -1.04607 0.00000 0.00000 0.00026 0.00026 -1.04581 D31 0.67362 0.00000 0.00000 -0.00120 -0.00120 0.67243 D32 -2.75041 0.00000 0.00000 -0.00149 -0.00149 -2.75190 D33 2.80689 0.00000 0.00000 -0.00119 -0.00119 2.80570 D34 -0.61715 0.00000 0.00000 -0.00148 -0.00148 -0.61862 D35 -1.46912 0.00000 0.00000 -0.00125 -0.00125 -1.47037 D36 1.39003 0.00000 0.00000 -0.00154 -0.00154 1.38849 D37 0.84491 0.00000 0.00000 -0.00060 -0.00060 0.84432 D38 -1.22533 0.00000 0.00000 -0.00062 -0.00062 -1.22595 D39 2.96378 0.00000 0.00000 -0.00059 -0.00059 2.96320 D40 -2.58036 0.00000 0.00000 -0.00090 -0.00090 -2.58126 D41 1.63257 0.00000 0.00000 -0.00092 -0.00092 1.63165 D42 -0.46149 0.00000 0.00000 -0.00089 -0.00089 -0.46238 D43 1.87341 0.00000 0.00000 -0.00012 -0.00012 1.87329 Item Value Threshold Converged? 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Job cpu time: 6 days 2 hours 12 minutes 39.6 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Jul 6 09:16:16 2018.