Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/10307061/Gau-104166.inp" -scrdir="/scratch/10307061/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 104171. 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-p15-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; ---- M015 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.69508 1.66078 -1.47672 6 -0.78852 1.56821 -0.38899 1 -0.09073 2.26816 0.08307 1 -1.80347 1.85956 -0.10375 6 -0.50543 0.12977 0.05463 6 0.83822 -0.405 -0.49814 1 0.77266 -0.36968 -1.60201 1 0.91477 -1.47148 -0.24192 6 2.06199 0.31398 -0.02437 1 2.03499 1.39837 0.0592 6 3.39525 -0.35981 -0.03519 1 3.78672 -0.49115 -1.06155 1 3.34422 -1.36682 0.40326 1 4.14559 0.21545 0.51932 6 -0.59578 -0.0322 1.57456 1 0.17614 0.56936 2.06636 1 -0.44278 -1.08003 1.85999 1 -1.57229 0.2957 1.94446 8 -1.43725 -0.77268 -0.60795 8 -2.80455 -0.42012 -0.23799 1 -3.0707 -1.23546 0.22286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0957 estimate D2E/DX2 ! ! R2 R(2,3) 1.0953 estimate D2E/DX2 ! ! R3 R(2,4) 1.0938 estimate D2E/DX2 ! ! R4 R(2,5) 1.5317 estimate D2E/DX2 ! ! R5 R(5,6) 1.5482 estimate D2E/DX2 ! ! R6 R(5,15) 1.5312 estimate D2E/DX2 ! ! R7 R(5,19) 1.4566 estimate D2E/DX2 ! ! R8 R(6,7) 1.1064 estimate D2E/DX2 ! ! R9 R(6,8) 1.0995 estimate D2E/DX2 ! ! R10 R(6,9) 1.4963 estimate D2E/DX2 ! ! R11 R(9,10) 1.0879 estimate D2E/DX2 ! ! R12 R(9,11) 1.4939 estimate D2E/DX2 ! ! R13 R(11,12) 1.1063 estimate D2E/DX2 ! ! R14 R(11,13) 1.0995 estimate D2E/DX2 ! ! R15 R(11,14) 1.0961 estimate D2E/DX2 ! ! R16 R(15,16) 1.0953 estimate D2E/DX2 ! ! R17 R(15,17) 1.0967 estimate D2E/DX2 ! ! R18 R(15,18) 1.0945 estimate D2E/DX2 ! ! R19 R(19,20) 1.4597 estimate D2E/DX2 ! ! R20 R(20,21) 0.9737 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6351 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3924 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.5555 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.9715 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.9518 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.2505 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.4194 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.0816 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.3817 estimate D2E/DX2 ! ! A10 A(6,5,15) 111.6591 estimate D2E/DX2 ! ! A11 A(6,5,19) 100.2991 estimate D2E/DX2 ! ! A12 A(15,5,19) 110.38 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.084 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.1956 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.517 estimate D2E/DX2 ! ! A16 A(7,6,8) 105.5215 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.4276 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.5933 estimate D2E/DX2 ! ! A19 A(6,9,10) 118.8781 estimate D2E/DX2 ! ! A20 A(6,9,11) 120.7236 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.182 estimate D2E/DX2 ! ! A22 A(9,11,12) 112.0903 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.6404 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.7508 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.1202 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.823 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.1021 estimate D2E/DX2 ! ! A28 A(5,15,16) 110.2451 estimate D2E/DX2 ! ! A29 A(5,15,17) 110.5592 estimate D2E/DX2 ! ! A30 A(5,15,18) 110.8816 estimate D2E/DX2 ! ! A31 A(16,15,17) 108.033 estimate D2E/DX2 ! ! A32 A(16,15,18) 108.2096 estimate D2E/DX2 ! ! A33 A(17,15,18) 108.8285 estimate D2E/DX2 ! ! A34 A(5,19,20) 109.5299 estimate D2E/DX2 ! ! A35 A(19,20,21) 100.0064 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 51.9747 estimate D2E/DX2 ! ! D2 D(1,2,5,15) 178.7183 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -58.5227 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -68.6234 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 58.1202 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -179.1208 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 171.811 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -61.4454 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 61.3136 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -59.9905 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -173.3007 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 63.4661 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 173.0396 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 59.7294 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -63.5038 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 56.1034 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -57.2069 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 179.56 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -63.6725 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 176.9393 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 56.1418 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 63.4805 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -55.9077 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -176.7053 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 174.1358 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 54.7476 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -66.05 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -60.5226 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -178.8718 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 63.2442 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -40.4555 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 156.7628 estimate D2E/DX2 ! ! D33 D(7,6,9,10) 81.2232 estimate D2E/DX2 ! ! D34 D(7,6,9,11) -81.5585 estimate D2E/DX2 ! ! D35 D(8,6,9,10) -162.9481 estimate D2E/DX2 ! ! D36 D(8,6,9,11) 34.2702 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 71.4414 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -47.466 estimate D2E/DX2 ! ! D39 D(6,9,11,14) -168.6767 estimate D2E/DX2 ! ! D40 D(10,9,11,12) -91.4572 estimate D2E/DX2 ! ! D41 D(10,9,11,13) 149.6354 estimate D2E/DX2 ! ! D42 D(10,9,11,14) 28.4248 estimate D2E/DX2 ! ! D43 D(5,19,20,21) -116.9262 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.695083 1.660782 -1.476721 2 6 0 -0.788521 1.568210 -0.388985 3 1 0 -0.090734 2.268163 0.083066 4 1 0 -1.803467 1.859556 -0.103747 5 6 0 -0.505430 0.129767 0.054627 6 6 0 0.838219 -0.405001 -0.498139 7 1 0 0.772659 -0.369681 -1.602009 8 1 0 0.914770 -1.471480 -0.241915 9 6 0 2.061994 0.313981 -0.024372 10 1 0 2.034989 1.398367 0.059199 11 6 0 3.395251 -0.359814 -0.035194 12 1 0 3.786715 -0.491149 -1.061551 13 1 0 3.344220 -1.366817 0.403260 14 1 0 4.145588 0.215447 0.519315 15 6 0 -0.595782 -0.032203 1.574555 16 1 0 0.176135 0.569361 2.066361 17 1 0 -0.442783 -1.080034 1.859993 18 1 0 -1.572288 0.295698 1.944461 19 8 0 -1.437248 -0.772679 -0.607952 20 8 0 -2.804553 -0.420120 -0.237987 21 1 0 -3.070704 -1.235462 0.222860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095660 0.000000 3 H 1.779631 1.095296 0.000000 4 H 1.775692 1.093782 1.770682 0.000000 5 C 2.173707 1.531682 2.178421 2.168445 0.000000 6 C 2.752471 2.559640 2.889041 3.501752 1.548199 7 H 2.508534 2.768417 3.247021 3.721654 2.151140 8 H 3.731948 3.487484 3.886075 4.301593 2.160763 9 C 3.394800 3.135517 2.909400 4.163759 2.575236 10 H 3.143438 2.863900 2.296914 3.869495 2.839559 11 C 4.784521 4.620216 4.367189 5.653050 3.932311 12 H 4.988956 5.062222 4.894748 6.139490 4.478158 13 H 5.386711 5.130456 5.011438 6.096328 4.145011 14 H 5.431873 5.196192 4.727619 6.203431 4.674959 15 C 3.490894 2.540464 2.787705 2.802490 1.531202 16 H 3.808366 2.820813 2.624996 3.208239 2.169066 17 H 4.325435 3.491509 3.806814 3.787998 2.174141 18 H 3.786480 2.771019 3.090374 2.587325 2.176509 19 O 2.688364 2.438966 3.396664 2.704995 1.456607 20 O 3.211616 2.835603 3.833374 2.493415 2.382009 21 H 4.113439 3.666509 4.601647 3.360312 2.910805 6 7 8 9 10 6 C 0.000000 7 H 1.106379 0.000000 8 H 1.099495 1.756136 0.000000 9 C 1.496334 2.149120 2.133382 0.000000 10 H 2.234954 2.734791 3.095413 1.087937 0.000000 11 C 2.598995 3.054995 2.726045 1.493885 2.224955 12 H 3.003079 3.064536 3.143393 2.167634 2.809786 13 H 2.831546 3.410031 2.515836 2.156862 3.078751 14 H 3.515517 4.027287 3.723356 2.155613 2.462851 15 C 2.547822 3.475209 2.766378 3.120927 3.356157 16 H 2.822126 3.833351 3.168399 2.827162 2.858547 17 H 2.767205 3.737293 2.532627 3.430454 3.940138 18 H 3.502544 4.303366 3.753480 4.133357 4.216935 19 O 2.307595 2.456470 2.480785 3.710268 4.149092 20 O 3.652081 3.828779 3.865066 4.926237 5.178454 21 H 4.060688 4.341793 4.019418 5.367167 5.747342 11 12 13 14 15 11 C 0.000000 12 H 1.106301 0.000000 13 H 1.099500 1.763028 0.000000 14 H 1.096089 1.768391 1.777419 0.000000 15 C 4.315897 5.134780 4.321660 4.863687 0.000000 16 H 3.955074 4.893343 4.068348 4.274946 1.095266 17 H 4.340617 5.174056 4.067641 4.952660 1.096738 18 H 5.387502 6.194687 5.413992 5.893351 1.094492 19 O 4.883805 5.251171 4.923209 5.780587 2.453509 20 O 6.203413 6.642900 6.254186 7.020108 2.883480 21 H 6.530079 7.016260 6.418804 7.366674 3.065966 16 17 18 19 20 16 H 0.000000 17 H 1.773739 0.000000 18 H 1.773904 1.782009 0.000000 19 O 3.399416 2.678466 2.770285 0.000000 20 O 3.895330 3.227222 2.606521 1.459690 0.000000 21 H 4.147029 3.100053 2.748383 1.890131 0.973652 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.695083 1.660782 -1.476721 2 6 0 -0.788521 1.568210 -0.388985 3 1 0 -0.090734 2.268163 0.083066 4 1 0 -1.803467 1.859556 -0.103747 5 6 0 -0.505430 0.129767 0.054627 6 6 0 0.838219 -0.405001 -0.498139 7 1 0 0.772659 -0.369681 -1.602009 8 1 0 0.914770 -1.471480 -0.241915 9 6 0 2.061994 0.313981 -0.024372 10 1 0 2.034989 1.398367 0.059199 11 6 0 3.395251 -0.359814 -0.035194 12 1 0 3.786715 -0.491149 -1.061551 13 1 0 3.344220 -1.366817 0.403260 14 1 0 4.145588 0.215447 0.519315 15 6 0 -0.595782 -0.032203 1.574555 16 1 0 0.176135 0.569361 2.066361 17 1 0 -0.442783 -1.080034 1.859993 18 1 0 -1.572288 0.295698 1.944461 19 8 0 -1.437248 -0.772679 -0.607952 20 8 0 -2.804553 -0.420120 -0.237987 21 1 0 -3.070704 -1.235462 0.222860 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9754519 1.0214407 1.0030948 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 404.6869170140 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 = 404.6741158648 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.02D-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) = -386.792990755 A.U. after 15 cycles NFock= 15 Conv=0.91D-08 -V/T= 2.0068 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -- -19.30576 -19.30566 -10.35209 -10.29793 -10.29075 Alpha occ. eigenvalues -- -10.28380 -10.27550 -10.27258 -1.21152 -1.01660 Alpha occ. eigenvalues -- -0.90190 -0.85671 -0.79017 -0.78910 -0.69233 Alpha occ. eigenvalues -- -0.64020 -0.60095 -0.57178 -0.56046 -0.53497 Alpha occ. eigenvalues -- -0.51766 -0.50346 -0.49668 -0.48155 -0.46701 Alpha occ. eigenvalues -- -0.46028 -0.45141 -0.43553 -0.43103 -0.41051 Alpha occ. eigenvalues -- -0.38769 -0.34866 -0.27094 Alpha virt. eigenvalues -- 0.02886 0.03341 0.03751 0.04045 0.05172 Alpha virt. eigenvalues -- 0.05367 0.05468 0.06048 0.06217 0.07509 Alpha virt. eigenvalues -- 0.07632 0.08047 0.08576 0.09497 0.10774 Alpha virt. eigenvalues -- 0.11341 0.11517 0.11632 0.12013 0.12319 Alpha virt. eigenvalues -- 0.12754 0.13545 0.13918 0.14392 0.14600 Alpha virt. eigenvalues -- 0.14934 0.15181 0.15873 0.16194 0.16590 Alpha virt. eigenvalues -- 0.17356 0.18193 0.18322 0.18735 0.19135 Alpha virt. eigenvalues -- 0.19376 0.19991 0.20971 0.21450 0.22107 Alpha virt. eigenvalues -- 0.22566 0.23074 0.23493 0.23905 0.24197 Alpha virt. eigenvalues -- 0.25398 0.25574 0.26760 0.26923 0.28010 Alpha virt. eigenvalues -- 0.28692 0.28983 0.29413 0.30003 0.30224 Alpha virt. eigenvalues -- 0.30343 0.30475 0.31349 0.31747 0.31956 Alpha virt. eigenvalues -- 0.32963 0.33329 0.33593 0.34113 0.34720 Alpha virt. eigenvalues -- 0.35548 0.35749 0.36286 0.37018 0.37100 Alpha virt. eigenvalues -- 0.37349 0.38083 0.38489 0.38630 0.38850 Alpha virt. eigenvalues -- 0.39376 0.39585 0.40185 0.40607 0.40961 Alpha virt. eigenvalues -- 0.41053 0.42205 0.42297 0.42503 0.43295 Alpha virt. eigenvalues -- 0.43679 0.43990 0.44423 0.44570 0.44964 Alpha virt. eigenvalues -- 0.45725 0.46069 0.47101 0.47356 0.47830 Alpha virt. eigenvalues -- 0.48151 0.48347 0.48811 0.49237 0.49652 Alpha virt. eigenvalues -- 0.50382 0.50807 0.51312 0.52068 0.52177 Alpha virt. eigenvalues -- 0.53192 0.53347 0.54235 0.54485 0.54915 Alpha virt. eigenvalues -- 0.55352 0.56616 0.56832 0.57166 0.58232 Alpha virt. eigenvalues -- 0.58386 0.59167 0.60066 0.60660 0.61283 Alpha virt. eigenvalues -- 0.61379 0.62240 0.63294 0.63546 0.64171 Alpha virt. eigenvalues -- 0.64416 0.66114 0.66874 0.68394 0.68726 Alpha virt. eigenvalues -- 0.69129 0.69553 0.70025 0.71141 0.71485 Alpha virt. eigenvalues -- 0.72891 0.73234 0.73852 0.74472 0.75197 Alpha virt. eigenvalues -- 0.75591 0.76344 0.76608 0.77347 0.77921 Alpha virt. eigenvalues -- 0.78258 0.79165 0.79568 0.80637 0.81577 Alpha virt. eigenvalues -- 0.82426 0.82587 0.83635 0.83989 0.84625 Alpha virt. eigenvalues -- 0.84872 0.85805 0.86344 0.86763 0.87017 Alpha virt. eigenvalues -- 0.87486 0.88215 0.88502 0.89371 0.89684 Alpha virt. eigenvalues -- 0.90191 0.91643 0.91870 0.92460 0.92677 Alpha virt. eigenvalues -- 0.93010 0.93818 0.94798 0.95108 0.95678 Alpha virt. eigenvalues -- 0.96799 0.97906 0.98029 0.98103 0.99094 Alpha virt. eigenvalues -- 0.99157 0.99739 1.00517 1.00790 1.01226 Alpha virt. eigenvalues -- 1.01715 1.03324 1.03952 1.04438 1.04708 Alpha virt. eigenvalues -- 1.05958 1.06473 1.06908 1.07467 1.08012 Alpha virt. eigenvalues -- 1.08653 1.09190 1.09215 1.10184 1.10629 Alpha virt. eigenvalues -- 1.11019 1.12796 1.13547 1.13636 1.15097 Alpha virt. eigenvalues -- 1.15921 1.16223 1.16506 1.17116 1.17948 Alpha virt. eigenvalues -- 1.18632 1.19706 1.20361 1.20675 1.21518 Alpha virt. eigenvalues -- 1.22102 1.22340 1.22423 1.23272 1.24345 Alpha virt. eigenvalues -- 1.25967 1.26708 1.27534 1.27768 1.28582 Alpha virt. eigenvalues -- 1.29798 1.30625 1.31261 1.32330 1.33163 Alpha virt. eigenvalues -- 1.33671 1.35417 1.36551 1.36929 1.37611 Alpha virt. eigenvalues -- 1.38027 1.39068 1.39688 1.40272 1.40635 Alpha virt. eigenvalues -- 1.41482 1.42783 1.44189 1.44573 1.45627 Alpha virt. eigenvalues -- 1.46469 1.46584 1.46989 1.47186 1.48620 Alpha virt. eigenvalues -- 1.49059 1.49580 1.50713 1.51997 1.53006 Alpha virt. eigenvalues -- 1.53574 1.54173 1.54779 1.54826 1.55754 Alpha virt. eigenvalues -- 1.56862 1.57400 1.57512 1.57967 1.58852 Alpha virt. eigenvalues -- 1.59702 1.60121 1.60949 1.61075 1.62205 Alpha virt. eigenvalues -- 1.63008 1.63455 1.64741 1.65407 1.65970 Alpha virt. eigenvalues -- 1.66932 1.67921 1.68346 1.68531 1.68990 Alpha virt. eigenvalues -- 1.69716 1.69745 1.71232 1.71765 1.72403 Alpha virt. eigenvalues -- 1.74272 1.74952 1.75905 1.76374 1.77131 Alpha virt. eigenvalues -- 1.78143 1.78601 1.79431 1.79967 1.80338 Alpha virt. eigenvalues -- 1.81719 1.82705 1.83191 1.84151 1.85833 Alpha virt. eigenvalues -- 1.86783 1.87478 1.88419 1.88928 1.89481 Alpha virt. eigenvalues -- 1.89538 1.90437 1.91925 1.92338 1.93558 Alpha virt. eigenvalues -- 1.94341 1.95367 1.96057 1.96864 1.98208 Alpha virt. eigenvalues -- 1.99460 2.01049 2.02111 2.02521 2.03871 Alpha virt. eigenvalues -- 2.04522 2.04960 2.05481 2.06956 2.07950 Alpha virt. eigenvalues -- 2.09510 2.10111 2.11910 2.12667 2.13860 Alpha virt. eigenvalues -- 2.14341 2.15038 2.15703 2.16244 2.17832 Alpha virt. eigenvalues -- 2.19029 2.20222 2.20653 2.21929 2.22886 Alpha virt. eigenvalues -- 2.24408 2.27152 2.27349 2.27684 2.28536 Alpha virt. eigenvalues -- 2.30154 2.31316 2.31977 2.32918 2.33619 Alpha virt. eigenvalues -- 2.35150 2.35935 2.39587 2.39920 2.42124 Alpha virt. eigenvalues -- 2.42521 2.43822 2.44610 2.45085 2.48036 Alpha virt. eigenvalues -- 2.49933 2.51228 2.55236 2.57044 2.58459 Alpha virt. eigenvalues -- 2.58880 2.62953 2.63967 2.67135 2.67505 Alpha virt. eigenvalues -- 2.70729 2.71054 2.74477 2.74648 2.78491 Alpha virt. eigenvalues -- 2.80132 2.83790 2.87065 2.88476 2.94642 Alpha virt. eigenvalues -- 2.96159 2.99774 3.00700 3.01724 3.04805 Alpha virt. eigenvalues -- 3.06603 3.07345 3.10783 3.12183 3.14657 Alpha virt. eigenvalues -- 3.15446 3.19698 3.21586 3.24254 3.24653 Alpha virt. eigenvalues -- 3.27004 3.28201 3.28831 3.30471 3.31347 Alpha virt. eigenvalues -- 3.33999 3.34856 3.37351 3.37889 3.38737 Alpha virt. eigenvalues -- 3.39566 3.40517 3.41323 3.44491 3.45232 Alpha virt. eigenvalues -- 3.46669 3.47352 3.47862 3.48652 3.50127 Alpha virt. eigenvalues -- 3.51449 3.52400 3.53432 3.54130 3.56140 Alpha virt. eigenvalues -- 3.56725 3.58482 3.58832 3.59954 3.60380 Alpha virt. eigenvalues -- 3.61734 3.62100 3.63970 3.64916 3.65382 Alpha virt. eigenvalues -- 3.67525 3.67968 3.68641 3.70529 3.71097 Alpha virt. eigenvalues -- 3.72018 3.72824 3.74048 3.75397 3.75464 Alpha virt. eigenvalues -- 3.76627 3.77807 3.79653 3.80307 3.81044 Alpha virt. eigenvalues -- 3.82329 3.82659 3.83401 3.84676 3.86249 Alpha virt. eigenvalues -- 3.88739 3.90002 3.90858 3.92584 3.92671 Alpha virt. eigenvalues -- 3.94820 3.95623 3.96803 3.97097 3.98485 Alpha virt. eigenvalues -- 3.99509 4.00807 4.01302 4.02121 4.03558 Alpha virt. eigenvalues -- 4.04801 4.06130 4.07197 4.08419 4.10408 Alpha virt. eigenvalues -- 4.11020 4.11888 4.12992 4.15345 4.15985 Alpha virt. eigenvalues -- 4.17235 4.18985 4.19333 4.19939 4.22468 Alpha virt. eigenvalues -- 4.23611 4.24465 4.25356 4.27675 4.28990 Alpha virt. eigenvalues -- 4.29341 4.32999 4.33922 4.35319 4.37521 Alpha virt. eigenvalues -- 4.38460 4.39213 4.40685 4.43354 4.44916 Alpha virt. eigenvalues -- 4.45677 4.47768 4.49460 4.51035 4.52378 Alpha virt. eigenvalues -- 4.53434 4.54822 4.56033 4.56931 4.58205 Alpha virt. eigenvalues -- 4.59087 4.59819 4.61973 4.63589 4.65128 Alpha virt. eigenvalues -- 4.65892 4.66005 4.67883 4.69114 4.70166 Alpha virt. eigenvalues -- 4.71749 4.72914 4.74000 4.76867 4.78231 Alpha virt. eigenvalues -- 4.78865 4.79345 4.81774 4.84246 4.85753 Alpha virt. eigenvalues -- 4.87884 4.88159 4.89296 4.90706 4.94538 Alpha virt. eigenvalues -- 4.95386 4.96658 4.99284 5.00238 5.01971 Alpha virt. eigenvalues -- 5.02707 5.04349 5.05921 5.06909 5.07245 Alpha virt. eigenvalues -- 5.09041 5.09970 5.12281 5.14271 5.16507 Alpha virt. eigenvalues -- 5.17586 5.18298 5.19125 5.19973 5.22446 Alpha virt. eigenvalues -- 5.23559 5.25181 5.26072 5.26617 5.29002 Alpha virt. eigenvalues -- 5.29981 5.30780 5.32845 5.34512 5.35513 Alpha virt. eigenvalues -- 5.38305 5.40068 5.40848 5.43296 5.46237 Alpha virt. eigenvalues -- 5.47177 5.50630 5.51196 5.53621 5.55587 Alpha virt. eigenvalues -- 5.56124 5.60547 5.61555 5.64578 5.65415 Alpha virt. eigenvalues -- 5.71459 5.74483 5.81729 5.82413 5.85627 Alpha virt. eigenvalues -- 5.86036 5.89175 5.89521 5.93561 5.95769 Alpha virt. eigenvalues -- 5.97718 6.00307 6.00791 6.02629 6.05006 Alpha virt. eigenvalues -- 6.06710 6.11196 6.18701 6.31125 6.35506 Alpha virt. eigenvalues -- 6.38402 6.39747 6.46703 6.49756 6.50991 Alpha virt. eigenvalues -- 6.54086 6.61294 6.63827 6.65209 6.68056 Alpha virt. eigenvalues -- 6.70925 6.73361 6.74710 6.78645 6.84195 Alpha virt. eigenvalues -- 6.88822 6.91436 6.95418 6.98594 7.00688 Alpha virt. eigenvalues -- 7.10281 7.12727 7.18876 7.27661 7.38579 Alpha virt. eigenvalues -- 7.53405 7.58113 7.73521 7.87707 8.16994 Alpha virt. eigenvalues -- 8.37264 14.97506 15.55188 16.29291 16.95206 Alpha virt. eigenvalues -- 17.29282 17.59275 18.78428 19.60245 Beta occ. eigenvalues -- -19.30575 -19.30565 -10.35177 -10.29150 -10.28669 Beta occ. eigenvalues -- -10.28454 -10.27541 -10.27260 -1.21146 -1.01628 Beta occ. eigenvalues -- -0.89116 -0.84816 -0.78925 -0.78757 -0.67781 Beta occ. eigenvalues -- -0.63022 -0.60034 -0.56951 -0.55660 -0.52871 Beta occ. eigenvalues -- -0.51223 -0.50167 -0.48678 -0.47751 -0.46323 Beta occ. eigenvalues -- -0.45966 -0.44751 -0.43109 -0.42745 -0.40833 Beta occ. eigenvalues -- -0.38755 -0.34829 Beta virt. eigenvalues -- 0.01903 0.03124 0.03568 0.03948 0.04364 Beta virt. eigenvalues -- 0.05318 0.05615 0.05792 0.06201 0.06636 Beta virt. eigenvalues -- 0.07675 0.07945 0.08212 0.08922 0.09613 Beta virt. eigenvalues -- 0.10908 0.11511 0.11632 0.11862 0.12194 Beta virt. eigenvalues -- 0.12482 0.12944 0.13729 0.14085 0.14473 Beta virt. eigenvalues -- 0.14727 0.15122 0.15359 0.16035 0.16372 Beta virt. eigenvalues -- 0.17153 0.17488 0.18293 0.18394 0.18843 Beta virt. eigenvalues -- 0.19249 0.19574 0.20094 0.21150 0.21625 Beta virt. eigenvalues -- 0.22205 0.22704 0.23317 0.23663 0.24043 Beta virt. eigenvalues -- 0.24490 0.25449 0.25738 0.26890 0.27126 Beta virt. eigenvalues -- 0.28136 0.28830 0.29241 0.29474 0.30169 Beta virt. eigenvalues -- 0.30422 0.30500 0.30864 0.31398 0.31927 Beta virt. eigenvalues -- 0.32011 0.33196 0.33486 0.33832 0.34227 Beta virt. eigenvalues -- 0.34997 0.35765 0.35846 0.36534 0.37149 Beta virt. eigenvalues -- 0.37342 0.37551 0.38214 0.38598 0.38850 Beta virt. eigenvalues -- 0.39000 0.39522 0.39758 0.40296 0.40895 Beta virt. eigenvalues -- 0.41128 0.41283 0.42332 0.42529 0.42656 Beta virt. eigenvalues -- 0.43361 0.43712 0.44140 0.44478 0.44708 Beta virt. eigenvalues -- 0.44986 0.45838 0.46196 0.47117 0.47710 Beta virt. eigenvalues -- 0.48024 0.48215 0.48440 0.49020 0.49508 Beta virt. eigenvalues -- 0.49726 0.50477 0.50958 0.51391 0.52151 Beta virt. eigenvalues -- 0.52326 0.53340 0.53468 0.54351 0.54640 Beta virt. eigenvalues -- 0.54969 0.55486 0.56675 0.56937 0.57238 Beta virt. eigenvalues -- 0.58325 0.58512 0.59298 0.60198 0.60743 Beta virt. eigenvalues -- 0.61239 0.61439 0.62371 0.63320 0.63605 Beta virt. eigenvalues -- 0.64269 0.64516 0.66159 0.67145 0.68422 Beta virt. eigenvalues -- 0.68813 0.69296 0.69570 0.70053 0.71113 Beta virt. eigenvalues -- 0.71526 0.72881 0.73248 0.73935 0.74475 Beta virt. eigenvalues -- 0.75227 0.75572 0.76415 0.76713 0.77487 Beta virt. eigenvalues -- 0.78058 0.78502 0.79168 0.79686 0.80697 Beta virt. eigenvalues -- 0.81693 0.82481 0.82656 0.83597 0.84087 Beta virt. eigenvalues -- 0.84683 0.84935 0.85870 0.86388 0.86861 Beta virt. eigenvalues -- 0.87143 0.87622 0.88303 0.88594 0.89385 Beta virt. eigenvalues -- 0.89753 0.90206 0.91689 0.91927 0.92553 Beta virt. eigenvalues -- 0.92796 0.93058 0.93935 0.94839 0.95311 Beta virt. eigenvalues -- 0.95725 0.96952 0.97980 0.98154 0.98292 Beta virt. eigenvalues -- 0.99171 0.99247 0.99817 1.00662 1.00847 Beta virt. eigenvalues -- 1.01265 1.01813 1.03382 1.04023 1.04486 Beta virt. eigenvalues -- 1.04740 1.05929 1.06454 1.06929 1.07518 Beta virt. eigenvalues -- 1.08129 1.08713 1.09197 1.09339 1.10227 Beta virt. eigenvalues -- 1.10708 1.11070 1.12914 1.13540 1.13612 Beta virt. eigenvalues -- 1.15116 1.16103 1.16228 1.16486 1.17179 Beta virt. eigenvalues -- 1.18062 1.18799 1.19681 1.20386 1.20707 Beta virt. eigenvalues -- 1.21553 1.22161 1.22428 1.22756 1.23246 Beta virt. eigenvalues -- 1.24333 1.25997 1.26803 1.27538 1.27776 Beta virt. eigenvalues -- 1.28525 1.29868 1.30738 1.31309 1.32430 Beta virt. eigenvalues -- 1.33207 1.33695 1.35466 1.36598 1.36955 Beta virt. eigenvalues -- 1.37665 1.38086 1.39043 1.39780 1.40265 Beta virt. eigenvalues -- 1.40639 1.41494 1.42861 1.44254 1.44608 Beta virt. eigenvalues -- 1.45836 1.46493 1.46705 1.47020 1.47320 Beta virt. eigenvalues -- 1.48628 1.49197 1.49603 1.50792 1.52107 Beta virt. eigenvalues -- 1.53143 1.53666 1.54435 1.54858 1.55026 Beta virt. eigenvalues -- 1.55964 1.56964 1.57439 1.57614 1.58083 Beta virt. eigenvalues -- 1.58884 1.59765 1.60176 1.60996 1.61232 Beta virt. eigenvalues -- 1.62416 1.63088 1.63566 1.64829 1.65596 Beta virt. eigenvalues -- 1.66139 1.66982 1.68057 1.68472 1.68589 Beta virt. eigenvalues -- 1.69238 1.69767 1.69885 1.71316 1.71873 Beta virt. eigenvalues -- 1.72531 1.74937 1.75041 1.76037 1.76533 Beta virt. eigenvalues -- 1.77209 1.78159 1.78857 1.79656 1.80082 Beta virt. eigenvalues -- 1.80406 1.81983 1.82837 1.83453 1.84302 Beta virt. eigenvalues -- 1.86011 1.86897 1.87639 1.88523 1.89074 Beta virt. eigenvalues -- 1.89591 1.89668 1.90548 1.92046 1.92556 Beta virt. eigenvalues -- 1.93709 1.94515 1.95451 1.96348 1.96901 Beta virt. eigenvalues -- 1.98362 1.99617 2.01192 2.02191 2.02675 Beta virt. eigenvalues -- 2.03944 2.04645 2.05152 2.05695 2.07112 Beta virt. eigenvalues -- 2.08212 2.09615 2.10325 2.12004 2.12781 Beta virt. eigenvalues -- 2.13996 2.14462 2.15146 2.16012 2.16454 Beta virt. eigenvalues -- 2.17953 2.19089 2.20359 2.20885 2.22008 Beta virt. eigenvalues -- 2.23009 2.24564 2.27194 2.27523 2.27811 Beta virt. eigenvalues -- 2.28718 2.30241 2.31459 2.32233 2.33312 Beta virt. eigenvalues -- 2.33736 2.35384 2.36117 2.39691 2.40100 Beta virt. eigenvalues -- 2.42183 2.42597 2.43960 2.44767 2.45180 Beta virt. eigenvalues -- 2.48338 2.50111 2.51305 2.55266 2.57202 Beta virt. eigenvalues -- 2.58557 2.59128 2.62984 2.64076 2.67206 Beta virt. eigenvalues -- 2.68002 2.70841 2.71088 2.74583 2.74756 Beta virt. eigenvalues -- 2.78656 2.80268 2.84075 2.87218 2.88658 Beta virt. eigenvalues -- 2.94913 2.96305 3.00306 3.01071 3.01890 Beta virt. eigenvalues -- 3.05372 3.07200 3.08595 3.11118 3.12725 Beta virt. eigenvalues -- 3.15737 3.15920 3.20257 3.21891 3.24569 Beta virt. eigenvalues -- 3.25556 3.27376 3.28371 3.29125 3.30865 Beta virt. eigenvalues -- 3.31940 3.34453 3.35498 3.37908 3.38176 Beta virt. eigenvalues -- 3.39148 3.39916 3.41117 3.41625 3.44748 Beta virt. eigenvalues -- 3.46016 3.47003 3.47783 3.48482 3.48944 Beta virt. eigenvalues -- 3.50439 3.52119 3.53043 3.54035 3.54536 Beta virt. eigenvalues -- 3.56687 3.57052 3.58639 3.59015 3.60239 Beta virt. eigenvalues -- 3.60780 3.62260 3.62435 3.64371 3.65130 Beta virt. eigenvalues -- 3.65691 3.67943 3.68676 3.68877 3.71018 Beta virt. eigenvalues -- 3.71502 3.72219 3.73041 3.74440 3.75552 Beta virt. eigenvalues -- 3.76496 3.77209 3.78278 3.79816 3.80763 Beta virt. eigenvalues -- 3.81388 3.82552 3.83051 3.83781 3.85518 Beta virt. eigenvalues -- 3.86512 3.89027 3.91049 3.91480 3.92992 Beta virt. eigenvalues -- 3.93088 3.95255 3.95857 3.96990 3.97543 Beta virt. eigenvalues -- 3.98841 3.99865 4.01118 4.01816 4.02347 Beta virt. eigenvalues -- 4.03790 4.05011 4.06359 4.07340 4.08743 Beta virt. eigenvalues -- 4.10745 4.11248 4.12188 4.13642 4.15814 Beta virt. eigenvalues -- 4.16297 4.17622 4.19544 4.19668 4.20121 Beta virt. eigenvalues -- 4.22587 4.24013 4.24716 4.25581 4.27939 Beta virt. eigenvalues -- 4.29370 4.29748 4.33442 4.34146 4.35652 Beta virt. eigenvalues -- 4.38073 4.38768 4.39482 4.40911 4.43529 Beta virt. eigenvalues -- 4.45169 4.46129 4.47871 4.49628 4.51434 Beta virt. eigenvalues -- 4.52771 4.53729 4.54923 4.56094 4.57107 Beta virt. eigenvalues -- 4.58319 4.59466 4.60144 4.62308 4.64134 Beta virt. eigenvalues -- 4.65358 4.66065 4.66393 4.67960 4.69244 Beta virt. eigenvalues -- 4.70410 4.72017 4.73230 4.74185 4.77044 Beta virt. eigenvalues -- 4.78408 4.79104 4.79609 4.81931 4.84459 Beta virt. eigenvalues -- 4.86010 4.88023 4.88319 4.89537 4.91171 Beta virt. eigenvalues -- 4.94764 4.95763 4.96978 4.99724 5.00554 Beta virt. eigenvalues -- 5.02189 5.02873 5.04588 5.06298 5.07062 Beta virt. eigenvalues -- 5.07444 5.09570 5.10219 5.12523 5.14575 Beta virt. eigenvalues -- 5.17036 5.17883 5.18479 5.19389 5.20111 Beta virt. eigenvalues -- 5.22657 5.23791 5.25492 5.26383 5.26812 Beta virt. eigenvalues -- 5.29263 5.30108 5.31066 5.33165 5.34570 Beta virt. eigenvalues -- 5.35595 5.38594 5.40351 5.41061 5.43519 Beta virt. eigenvalues -- 5.46317 5.47368 5.50721 5.51548 5.53740 Beta virt. eigenvalues -- 5.55881 5.56450 5.60715 5.61651 5.64797 Beta virt. eigenvalues -- 5.65458 5.71790 5.75001 5.81752 5.82576 Beta virt. eigenvalues -- 5.85864 5.86340 5.89379 5.89563 5.93781 Beta virt. eigenvalues -- 5.95886 5.97910 6.00568 6.01038 6.02937 Beta virt. eigenvalues -- 6.05143 6.06822 6.11271 6.18722 6.31333 Beta virt. eigenvalues -- 6.35854 6.38601 6.39935 6.46752 6.49818 Beta virt. eigenvalues -- 6.51201 6.54179 6.61310 6.63839 6.65267 Beta virt. eigenvalues -- 6.68064 6.70936 6.73375 6.74801 6.78654 Beta virt. eigenvalues -- 6.84200 6.88829 6.91444 6.95424 6.98598 Beta virt. eigenvalues -- 7.00692 7.10285 7.12732 7.18884 7.27668 Beta virt. eigenvalues -- 7.38586 7.53408 7.58121 7.73526 7.87708 Beta virt. eigenvalues -- 8.16996 8.37268 14.97542 15.55247 16.30845 Beta virt. eigenvalues -- 16.95246 17.29329 17.59277 18.78744 19.60394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.386751 0.460730 -0.013040 0.007868 -0.076232 -0.022573 2 C 0.460730 6.530667 0.336038 0.467820 -0.376105 -0.023250 3 H -0.013040 0.336038 0.443603 -0.050718 0.035245 -0.014919 4 H 0.007868 0.467820 -0.050718 0.426546 -0.065800 0.024915 5 C -0.076232 -0.376105 0.035245 -0.065800 6.333710 -0.277843 6 C -0.022573 -0.023250 -0.014919 0.024915 -0.277843 5.967478 7 H -0.011475 -0.042070 0.004766 -0.006673 -0.118151 0.432890 8 H -0.000038 0.021993 0.002403 0.002913 -0.070029 0.514040 9 C -0.006884 -0.023937 -0.003404 -0.000736 0.135120 -0.242111 10 H -0.001833 -0.020330 -0.027177 0.005726 0.046628 -0.049975 11 C 0.003633 0.010186 0.003963 -0.000219 -0.065592 0.025780 12 H 0.000627 0.001768 -0.000245 0.000051 -0.002893 -0.003833 13 H 0.000088 0.001191 0.000188 -0.000057 -0.000194 -0.011791 14 H 0.000031 0.000237 0.000596 -0.000064 -0.001501 0.000442 15 C 0.013083 -0.070980 -0.011084 -0.060600 -0.530293 -0.088957 16 H -0.003247 -0.028683 0.001537 -0.002450 0.026715 0.000108 17 H 0.002273 -0.001258 -0.001763 -0.005195 -0.094251 -0.053207 18 H -0.000006 -0.019215 -0.002762 -0.005433 -0.140961 0.007012 19 O 0.011810 0.091674 -0.002303 0.015659 -0.513501 0.014975 20 O -0.003202 0.047407 0.011660 -0.038949 -0.143309 -0.005230 21 H -0.000140 -0.007578 -0.001548 0.003794 -0.006915 0.005767 7 8 9 10 11 12 1 H -0.011475 -0.000038 -0.006884 -0.001833 0.003633 0.000627 2 C -0.042070 0.021993 -0.023937 -0.020330 0.010186 0.001768 3 H 0.004766 0.002403 -0.003404 -0.027177 0.003963 -0.000245 4 H -0.006673 0.002913 -0.000736 0.005726 -0.000219 0.000051 5 C -0.118151 -0.070029 0.135120 0.046628 -0.065592 -0.002893 6 C 0.432890 0.514040 -0.242111 -0.049975 0.025780 -0.003833 7 H 0.478734 -0.035241 -0.056115 -0.025000 -0.004053 0.002761 8 H -0.035241 0.475028 -0.053003 0.004347 0.019201 -0.002761 9 C -0.056115 -0.053003 6.842753 0.305826 -0.223485 -0.044859 10 H -0.025000 0.004347 0.305826 0.476587 -0.071263 -0.005690 11 C -0.004053 0.019201 -0.223485 -0.071263 6.097531 0.407698 12 H 0.002761 -0.002761 -0.044859 -0.005690 0.407698 0.346869 13 H -0.001690 -0.003683 -0.021080 -0.000391 0.395624 0.010661 14 H 0.001548 -0.000554 -0.028586 -0.009850 0.419522 0.005531 15 C 0.045059 -0.054934 -0.037027 -0.012097 0.003202 0.001375 16 H 0.002641 0.002559 -0.016773 0.001883 -0.001766 -0.000478 17 H 0.004118 -0.021621 -0.004728 -0.000079 -0.000424 0.000368 18 H 0.003496 -0.003348 0.016052 0.000802 -0.000163 0.000168 19 O 0.021513 0.000840 -0.000736 -0.002569 -0.000021 -0.000328 20 O -0.008422 0.000946 -0.000848 -0.000844 0.000686 -0.000071 21 H -0.000287 0.000354 -0.001094 0.000211 0.000006 0.000013 13 14 15 16 17 18 1 H 0.000088 0.000031 0.013083 -0.003247 0.002273 -0.000006 2 C 0.001191 0.000237 -0.070980 -0.028683 -0.001258 -0.019215 3 H 0.000188 0.000596 -0.011084 0.001537 -0.001763 -0.002762 4 H -0.000057 -0.000064 -0.060600 -0.002450 -0.005195 -0.005433 5 C -0.000194 -0.001501 -0.530293 0.026715 -0.094251 -0.140961 6 C -0.011791 0.000442 -0.088957 0.000108 -0.053207 0.007012 7 H -0.001690 0.001548 0.045059 0.002641 0.004118 0.003496 8 H -0.003683 -0.000554 -0.054934 0.002559 -0.021621 -0.003348 9 C -0.021080 -0.028586 -0.037027 -0.016773 -0.004728 0.016052 10 H -0.000391 -0.009850 -0.012097 0.001883 -0.000079 0.000802 11 C 0.395624 0.419522 0.003202 -0.001766 -0.000424 -0.000163 12 H 0.010661 0.005531 0.001375 -0.000478 0.000368 0.000168 13 H 0.352079 -0.000524 0.001707 -0.000534 0.000606 0.000095 14 H -0.000524 0.335294 0.000443 0.000611 -0.000192 -0.000167 15 C 0.001707 0.000443 6.724242 0.381495 0.513006 0.448293 16 H -0.000534 0.000611 0.381495 0.370900 -0.002531 -0.019515 17 H 0.000606 -0.000192 0.513006 -0.002531 0.405902 -0.003129 18 H 0.000095 -0.000167 0.448293 -0.019515 -0.003129 0.421088 19 O 0.000395 0.000190 0.101462 0.001213 0.026322 0.001017 20 O 0.000262 0.000052 -0.003297 -0.001025 -0.005580 0.010718 21 H -0.000044 -0.000013 0.018737 -0.000239 0.002245 0.006086 19 20 21 1 H 0.011810 -0.003202 -0.000140 2 C 0.091674 0.047407 -0.007578 3 H -0.002303 0.011660 -0.001548 4 H 0.015659 -0.038949 0.003794 5 C -0.513501 -0.143309 -0.006915 6 C 0.014975 -0.005230 0.005767 7 H 0.021513 -0.008422 -0.000287 8 H 0.000840 0.000946 0.000354 9 C -0.000736 -0.000848 -0.001094 10 H -0.002569 -0.000844 0.000211 11 C -0.000021 0.000686 0.000006 12 H -0.000328 -0.000071 0.000013 13 H 0.000395 0.000262 -0.000044 14 H 0.000190 0.000052 -0.000013 15 C 0.101462 -0.003297 0.018737 16 H 0.001213 -0.001025 -0.000239 17 H 0.026322 -0.005580 0.002245 18 H 0.001017 0.010718 0.006086 19 O 8.936417 -0.094522 0.006607 20 O -0.094522 8.379333 0.185847 21 H 0.006607 0.185847 0.616928 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000262 0.000017 0.000426 -0.000086 -0.000358 0.001102 2 C 0.000017 0.016469 -0.001539 0.002307 -0.003634 -0.002819 3 H 0.000426 -0.001539 -0.000331 0.000836 0.001953 0.000330 4 H -0.000086 0.002307 0.000836 -0.001533 -0.004150 -0.000350 5 C -0.000358 -0.003634 0.001953 -0.004150 0.008381 0.017078 6 C 0.001102 -0.002819 0.000330 -0.000350 0.017078 -0.095601 7 H 0.000148 0.000768 -0.000080 -0.000041 -0.000299 0.017702 8 H 0.000085 -0.000286 0.000095 0.000033 -0.004186 0.013220 9 C 0.000029 -0.004781 -0.003953 0.002110 -0.005545 -0.047654 10 H 0.000118 -0.000573 0.001734 0.000174 0.002584 0.010837 11 C -0.000190 0.000261 0.000476 -0.000155 0.000140 0.029165 12 H 0.000019 0.000147 -0.000071 0.000000 -0.000230 0.003691 13 H 0.000002 0.000212 0.000035 0.000013 0.000726 0.003551 14 H -0.000025 -0.000192 0.000089 -0.000025 -0.000495 0.001543 15 C -0.000342 -0.003204 0.000311 0.000326 -0.005064 0.006741 16 H -0.000069 -0.003897 0.000895 -0.000686 0.001053 0.006401 17 H 0.000007 -0.000097 0.000206 -0.000231 -0.000167 -0.001575 18 H -0.000081 0.004470 -0.000853 0.001410 -0.000212 -0.005452 19 O -0.000285 -0.002841 -0.000234 0.000549 0.003832 0.000699 20 O -0.000098 -0.000414 0.000074 0.000134 -0.001497 0.000526 21 H -0.000023 -0.000242 0.000036 -0.000054 -0.000355 0.000333 7 8 9 10 11 12 1 H 0.000148 0.000085 0.000029 0.000118 -0.000190 0.000019 2 C 0.000768 -0.000286 -0.004781 -0.000573 0.000261 0.000147 3 H -0.000080 0.000095 -0.003953 0.001734 0.000476 -0.000071 4 H -0.000041 0.000033 0.002110 0.000174 -0.000155 0.000000 5 C -0.000299 -0.004186 -0.005545 0.002584 0.000140 -0.000230 6 C 0.017702 0.013220 -0.047654 0.010837 0.029165 0.003691 7 H 0.042953 -0.004098 0.012517 0.000541 0.002127 -0.000335 8 H -0.004098 0.020728 -0.037413 0.002601 0.005135 -0.000079 9 C 0.012517 -0.037413 1.379043 -0.071020 -0.089350 -0.008300 10 H 0.000541 0.002601 -0.071020 -0.084794 0.013175 0.000333 11 C 0.002127 0.005135 -0.089350 0.013175 -0.051052 0.018419 12 H -0.000335 -0.000079 -0.008300 0.000333 0.018419 0.036217 13 H 0.000445 0.000678 -0.015742 0.000292 0.004983 0.000406 14 H -0.000119 0.000345 0.003028 -0.000935 0.001408 -0.003989 15 C -0.000420 0.003205 -0.011732 -0.002171 -0.000648 -0.000210 16 H -0.000249 0.001591 -0.020692 -0.000861 0.000934 -0.000362 17 H 0.000281 -0.000896 0.002497 0.000140 -0.000441 0.000085 18 H 0.000404 -0.001402 0.012665 0.000236 -0.001097 0.000057 19 O -0.002802 0.000790 -0.002877 -0.000310 -0.000068 -0.000058 20 O 0.000091 0.000350 -0.000704 -0.000085 -0.000042 -0.000009 21 H -0.000069 0.000151 -0.000326 -0.000025 0.000021 -0.000007 13 14 15 16 17 18 1 H 0.000002 -0.000025 -0.000342 -0.000069 0.000007 -0.000081 2 C 0.000212 -0.000192 -0.003204 -0.003897 -0.000097 0.004470 3 H 0.000035 0.000089 0.000311 0.000895 0.000206 -0.000853 4 H 0.000013 -0.000025 0.000326 -0.000686 -0.000231 0.001410 5 C 0.000726 -0.000495 -0.005064 0.001053 -0.000167 -0.000212 6 C 0.003551 0.001543 0.006741 0.006401 -0.001575 -0.005452 7 H 0.000445 -0.000119 -0.000420 -0.000249 0.000281 0.000404 8 H 0.000678 0.000345 0.003205 0.001591 -0.000896 -0.001402 9 C -0.015742 0.003028 -0.011732 -0.020692 0.002497 0.012665 10 H 0.000292 -0.000935 -0.002171 -0.000861 0.000140 0.000236 11 C 0.004983 0.001408 -0.000648 0.000934 -0.000441 -0.001097 12 H 0.000406 -0.003989 -0.000210 -0.000362 0.000085 0.000057 13 H 0.008449 0.001883 -0.000306 -0.000101 -0.000056 0.000001 14 H 0.001883 0.007444 0.000345 0.000551 -0.000116 -0.000137 15 C -0.000306 0.000345 0.034813 0.005655 0.000577 -0.014132 16 H -0.000101 0.000551 0.005655 0.002959 -0.001096 -0.008172 17 H -0.000056 -0.000116 0.000577 -0.001096 0.001539 -0.001598 18 H 0.000001 -0.000137 -0.014132 -0.008172 -0.001598 0.018328 19 O -0.000112 0.000077 0.000681 0.000525 0.000122 -0.000835 20 O -0.000018 0.000006 0.000885 0.000301 -0.000220 -0.000926 21 H -0.000003 0.000007 0.000395 0.000203 -0.000026 -0.000398 19 20 21 1 H -0.000285 -0.000098 -0.000023 2 C -0.002841 -0.000414 -0.000242 3 H -0.000234 0.000074 0.000036 4 H 0.000549 0.000134 -0.000054 5 C 0.003832 -0.001497 -0.000355 6 C 0.000699 0.000526 0.000333 7 H -0.002802 0.000091 -0.000069 8 H 0.000790 0.000350 0.000151 9 C -0.002877 -0.000704 -0.000326 10 H -0.000310 -0.000085 -0.000025 11 C -0.000068 -0.000042 0.000021 12 H -0.000058 -0.000009 -0.000007 13 H -0.000112 -0.000018 -0.000003 14 H 0.000077 0.000006 0.000007 15 C 0.000681 0.000885 0.000395 16 H 0.000525 0.000301 0.000203 17 H 0.000122 -0.000220 -0.000026 18 H -0.000835 -0.000926 -0.000398 19 O 0.000712 0.001293 0.000207 20 O 0.001293 0.000216 0.000174 21 H 0.000207 0.000174 -0.000078 Mulliken charges and spin densities: 1 2 1 H 0.251776 0.000134 2 C -1.356305 0.000132 3 H 0.288962 0.000436 4 H 0.281603 0.000581 5 C 1.906150 0.009556 6 C -0.199716 -0.040531 7 H 0.311651 0.069469 8 H 0.200588 0.000649 9 C -0.534344 1.091800 10 H 0.385090 -0.128007 11 C -1.020045 -0.066799 12 H 0.283269 0.045723 13 H 0.277092 0.005337 14 H 0.276955 0.010694 15 C -1.382836 0.015706 16 H 0.287578 -0.015119 17 H 0.239120 -0.001062 18 H 0.279872 0.002277 19 O -0.616113 -0.000933 20 O -0.331612 0.000038 21 H 0.171263 -0.000080 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.533963 0.001283 5 C 1.906150 0.009556 6 C 0.312523 0.029587 9 C -0.149255 0.963792 11 C -0.182728 -0.005045 15 C -0.576265 0.001802 19 O -0.616113 -0.000933 20 O -0.160349 -0.000042 Electronic spatial extent (au): = 1300.9698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9756 Y= -0.2266 Z= 1.2499 Tot= 1.6017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8852 YY= -49.0468 ZZ= -52.2626 XY= 2.4201 XZ= -4.0865 YZ= -1.5546 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5130 YY= 1.3514 ZZ= -1.8644 XY= 2.4201 XZ= -4.0865 YZ= -1.5546 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.4718 YYY= -8.0576 ZZZ= -5.0744 XYY= -11.0829 XXY= -12.7904 XXZ= 9.3447 XZZ= -4.8283 YZZ= -0.9335 YYZ= 2.0697 XYZ= 4.3772 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1165.2566 YYYY= -257.7747 ZZZZ= -242.8494 XXXY= 57.3123 XXXZ= -23.8473 YYYX= 21.6147 YYYZ= -0.9139 ZZZX= 0.4939 ZZZY= 0.3108 XXYY= -220.9006 XXZZ= -246.3980 YYZZ= -84.6752 XXYZ= -5.6397 YYXZ= 0.3780 ZZXY= 1.6750 N-N= 4.046741158648D+02 E-N=-1.711766306326D+03 KE= 3.841625112316D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00009 0.40760 0.14544 0.13596 2 C(13) -0.00089 -1.00261 -0.35776 -0.33444 3 H(1) 0.00005 0.20118 0.07179 0.06711 4 H(1) 0.00013 0.58712 0.20950 0.19584 5 C(13) 0.01329 14.94578 5.33303 4.98538 6 C(13) -0.02654 -29.83291 -10.64512 -9.95119 7 H(1) 0.02715 121.37903 43.31105 40.48769 8 H(1) 0.00599 26.76250 9.54953 8.92701 9 C(13) 0.04852 54.54894 19.46442 18.19557 10 H(1) -0.01242 -55.50460 -19.80542 -18.51434 11 C(13) -0.02664 -29.95147 -10.68743 -9.99073 12 H(1) 0.02852 127.50272 45.49614 42.53033 13 H(1) 0.01076 48.09186 17.16037 16.04172 14 H(1) 0.00382 17.07059 6.09121 5.69414 15 C(13) 0.00071 0.79491 0.28364 0.26515 16 H(1) 0.00056 2.48234 0.88576 0.82802 17 H(1) -0.00001 -0.05956 -0.02125 -0.01987 18 H(1) -0.00004 -0.18274 -0.06520 -0.06095 19 O(17) -0.00378 2.29039 0.81727 0.76399 20 O(17) -0.00007 0.04227 0.01508 0.01410 21 H(1) -0.00001 -0.06611 -0.02359 -0.02205 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002902 -0.001108 -0.001794 2 Atom 0.005077 -0.002127 -0.002949 3 Atom 0.002376 0.001894 -0.004270 4 Atom 0.002641 -0.000896 -0.001745 5 Atom 0.025850 -0.012354 -0.013496 6 Atom 0.004658 -0.009969 0.005311 7 Atom 0.001612 -0.006558 0.004945 8 Atom -0.001176 0.008794 -0.007618 9 Atom -0.513435 -0.508213 1.021648 10 Atom -0.071381 0.071712 -0.000331 11 Atom 0.007306 -0.008182 0.000876 12 Atom 0.007157 -0.005555 -0.001602 13 Atom 0.001187 0.007253 -0.008440 14 Atom 0.016290 -0.008931 -0.007359 15 Atom 0.009055 -0.006102 -0.002953 16 Atom 0.005994 -0.007632 0.001639 17 Atom 0.002403 -0.001293 -0.001110 18 Atom 0.003283 -0.002485 -0.000798 19 Atom 0.001721 -0.008228 0.006507 20 Atom 0.002237 -0.002361 0.000124 21 Atom 0.001721 -0.000745 -0.000976 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003533 0.002905 -0.001448 2 Atom -0.004517 0.000969 -0.000576 3 Atom -0.007289 -0.000081 -0.000229 4 Atom -0.002072 0.000201 -0.000102 5 Atom -0.008120 -0.004926 0.002393 6 Atom 0.008680 0.011849 0.002567 7 Atom 0.006209 0.008897 0.005112 8 Atom 0.012133 0.001534 0.004175 9 Atom 0.045548 -0.268277 -0.267785 10 Atom -0.002442 -0.013203 0.004494 11 Atom -0.010549 -0.006970 0.000453 12 Atom -0.007822 -0.007830 0.003916 13 Atom -0.012356 0.002616 -0.001778 14 Atom -0.001217 0.004450 -0.001321 15 Atom 0.006190 0.000101 0.003241 16 Atom -0.000159 -0.009879 0.002292 17 Atom 0.003433 -0.003847 -0.002383 18 Atom -0.000244 -0.002640 0.000498 19 Atom 0.001147 -0.000461 -0.002972 20 Atom 0.001236 0.005339 -0.000479 21 Atom 0.000955 -0.000116 -0.000047 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -1.777 -0.634 -0.593 -0.5878 -0.5453 0.5977 1 H(1) Bbb -0.0029 -1.565 -0.558 -0.522 0.0712 0.7010 0.7096 Bcc 0.0063 3.341 1.192 1.114 0.8059 -0.4596 0.3732 Baa -0.0043 -0.578 -0.206 -0.193 0.4256 0.9015 0.0789 2 C(13) Bbb -0.0031 -0.411 -0.147 -0.137 -0.1316 -0.0246 0.9910 Bcc 0.0074 0.989 0.353 0.330 0.8953 -0.4322 0.1081 Baa -0.0052 -2.780 -0.992 -0.927 0.6758 0.7008 0.2286 3 H(1) Bbb -0.0042 -2.251 -0.803 -0.751 -0.1642 -0.1593 0.9735 Bcc 0.0094 5.031 1.795 1.678 0.7186 -0.6954 0.0074 Baa -0.0019 -0.988 -0.353 -0.330 0.4143 0.9064 0.0828 4 H(1) Bbb -0.0018 -0.936 -0.334 -0.312 -0.0727 -0.0577 0.9957 Bcc 0.0036 1.924 0.687 0.642 0.9072 -0.4185 0.0420 Baa -0.0154 -2.072 -0.739 -0.691 -0.0495 -0.6897 0.7224 5 C(13) Bbb -0.0127 -1.709 -0.610 -0.570 0.2331 0.6953 0.6798 Bcc 0.0282 3.782 1.349 1.261 0.9712 -0.2020 -0.1264 Baa -0.0145 -1.949 -0.695 -0.650 -0.4994 0.8455 0.1889 6 C(13) Bbb -0.0045 -0.607 -0.216 -0.202 -0.5052 -0.4613 0.7293 Bcc 0.0190 2.555 0.912 0.852 0.7038 0.2688 0.6576 Baa -0.0099 -5.290 -1.888 -1.765 -0.4524 0.8911 -0.0357 7 H(1) Bbb -0.0053 -2.826 -1.008 -0.943 -0.6421 -0.2977 0.7064 Bcc 0.0152 8.116 2.896 2.707 0.6189 0.3425 0.7069 Baa -0.0100 -5.321 -1.899 -1.775 0.6518 -0.5399 0.5327 8 H(1) Bbb -0.0077 -4.105 -1.465 -1.369 -0.5292 0.1794 0.8293 Bcc 0.0177 9.426 3.363 3.144 0.5433 0.8224 0.1688 Baa -0.5590 -75.009 -26.765 -25.020 0.9862 -0.0177 0.1644 9 C(13) Bbb -0.5537 -74.305 -26.514 -24.786 -0.0099 0.9861 0.1659 Bcc 1.1127 149.314 53.279 49.806 -0.1650 -0.1653 0.9723 Baa -0.0738 -39.362 -14.045 -13.130 0.9843 0.0111 0.1763 10 H(1) Bbb 0.0017 0.910 0.325 0.304 -0.1751 -0.0692 0.9821 Bcc 0.0721 38.451 13.720 12.826 -0.0231 0.9975 0.0661 Baa -0.0141 -1.890 -0.674 -0.630 0.4850 0.8513 0.2002 11 C(13) Bbb -0.0014 -0.192 -0.069 -0.064 0.2713 -0.3641 0.8910 Bcc 0.0155 2.082 0.743 0.695 0.8314 -0.3778 -0.4075 Baa -0.0093 -4.954 -1.768 -1.652 0.4120 0.9101 -0.0440 12 H(1) Bbb -0.0061 -3.257 -1.162 -1.086 0.4338 -0.1534 0.8879 Bcc 0.0154 8.211 2.930 2.739 0.8013 -0.3849 -0.4580 Baa -0.0096 -5.129 -1.830 -1.711 -0.5657 -0.3350 0.7535 13 H(1) Bbb -0.0077 -4.099 -1.463 -1.367 0.5479 0.5303 0.6470 Bcc 0.0173 9.229 3.293 3.078 -0.6163 0.7788 -0.1165 Baa -0.0097 -5.201 -1.856 -1.735 -0.0577 0.8243 0.5632 14 H(1) Bbb -0.0074 -3.964 -1.415 -1.322 -0.1802 -0.5635 0.8063 Bcc 0.0172 9.165 3.270 3.057 0.9819 -0.0549 0.1810 Baa -0.0097 -1.299 -0.463 -0.433 -0.2837 0.8655 -0.4129 15 C(13) Bbb -0.0017 -0.226 -0.081 -0.075 -0.2169 0.3615 0.9068 Bcc 0.0114 1.525 0.544 0.509 0.9341 0.3468 0.0851 Baa -0.0089 -4.724 -1.686 -1.576 -0.3003 0.8330 -0.4647 16 H(1) Bbb -0.0052 -2.770 -0.988 -0.924 0.5578 0.5485 0.6228 Bcc 0.0140 7.494 2.674 2.500 0.7737 -0.0722 -0.6294 Baa -0.0037 -1.949 -0.695 -0.650 0.3065 0.4179 0.8553 17 H(1) Bbb -0.0033 -1.777 -0.634 -0.593 -0.5893 0.7889 -0.1743 Bcc 0.0070 3.726 1.329 1.243 0.7475 0.4506 -0.4880 Baa -0.0027 -1.441 -0.514 -0.481 -0.1680 0.8712 -0.4612 18 H(1) Bbb -0.0019 -1.016 -0.363 -0.339 0.4142 0.4869 0.7690 Bcc 0.0046 2.458 0.877 0.820 0.8945 -0.0619 -0.4427 Baa -0.0089 0.644 0.230 0.215 -0.0974 0.9778 0.1856 19 O(17) Bbb 0.0017 -0.126 -0.045 -0.042 0.9875 0.0718 0.1402 Bcc 0.0072 -0.519 -0.185 -0.173 -0.1238 -0.1970 0.9726 Baa -0.0048 0.348 0.124 0.116 -0.5915 0.4310 0.6814 20 O(17) Bbb -0.0019 0.134 0.048 0.045 0.2206 0.8994 -0.3774 Bcc 0.0067 -0.483 -0.172 -0.161 0.7755 0.0729 0.6271 Baa -0.0011 -0.572 -0.204 -0.191 -0.3195 0.9441 0.0806 21 H(1) Bbb -0.0010 -0.523 -0.187 -0.174 0.0650 -0.0631 0.9959 Bcc 0.0021 1.095 0.391 0.365 0.9453 0.3234 -0.0412 --------------------------------------------------------------------------------- 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 -0.000059267 -0.000926285 0.003817028 2 6 0.000511444 -0.000808151 0.000205720 3 1 -0.001987984 -0.002880215 -0.001239196 4 1 0.003441366 -0.001464501 -0.000537107 5 6 -0.002506251 -0.003173350 -0.002403167 6 6 -0.000444179 0.000713955 0.000670295 7 1 0.000413643 0.000388318 0.004078416 8 1 -0.000377593 0.003599660 -0.000363550 9 6 -0.000287592 -0.000937279 -0.001823843 10 1 -0.000325055 -0.003649452 0.000005006 11 6 -0.000178794 -0.000103268 -0.000060341 12 1 -0.002303250 0.000813438 0.003888727 13 1 -0.000512725 0.003760344 -0.001541143 14 1 -0.003201921 -0.001927583 -0.002066408 15 6 0.000238156 -0.000184459 -0.000912878 16 1 -0.002171202 -0.001685623 -0.002286517 17 1 -0.000469598 0.003617151 -0.001704616 18 1 0.003180334 -0.000899188 -0.001881657 19 8 -0.010081901 0.009065730 0.008033075 20 8 0.013270546 -0.013330761 0.001265500 21 1 0.003851824 0.010011522 -0.005143345 ------------------------------------------------------------------- Cartesian Forces: Max 0.013330761 RMS 0.003906577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017823476 RMS 0.003241841 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 0.00347 0.00353 0.00505 0.00814 Eigenvalues --- 0.00847 0.00943 0.00960 0.03776 0.03857 Eigenvalues --- 0.05399 0.05545 0.05546 0.05627 0.05643 Eigenvalues --- 0.05796 0.07088 0.07152 0.07166 0.09803 Eigenvalues --- 0.13163 0.15385 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16973 0.21963 Eigenvalues --- 0.22102 0.25000 0.27805 0.29269 0.29313 Eigenvalues --- 0.32765 0.32986 0.32995 0.33027 0.33737 Eigenvalues --- 0.33738 0.34045 0.34118 0.34167 0.34208 Eigenvalues --- 0.34211 0.34299 0.34379 0.35052 0.37003 Eigenvalues --- 0.37392 0.52638 RFO step: Lambda=-3.13527229D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04389147 RMS(Int)= 0.00180653 Iteration 2 RMS(Cart)= 0.00169777 RMS(Int)= 0.00001127 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00001120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07050 -0.00387 0.00000 -0.01123 -0.01123 2.05926 R2 2.06981 -0.00364 0.00000 -0.01055 -0.01055 2.05926 R3 2.06695 -0.00372 0.00000 -0.01073 -0.01073 2.05622 R4 2.89446 -0.00671 0.00000 -0.02269 -0.02269 2.87177 R5 2.92567 -0.00818 0.00000 -0.02908 -0.02908 2.89659 R6 2.89355 -0.00687 0.00000 -0.02319 -0.02319 2.87036 R7 2.75259 -0.00995 0.00000 -0.02640 -0.02640 2.72619 R8 2.09075 -0.00408 0.00000 -0.01226 -0.01226 2.07850 R9 2.07774 -0.00360 0.00000 -0.01058 -0.01058 2.06716 R10 2.82766 -0.00706 0.00000 -0.02133 -0.02133 2.80633 R11 2.05590 -0.00363 0.00000 -0.01026 -0.01026 2.04564 R12 2.82303 -0.00668 0.00000 -0.02003 -0.02003 2.80300 R13 2.09061 -0.00452 0.00000 -0.01357 -0.01357 2.07704 R14 2.07775 -0.00403 0.00000 -0.01185 -0.01185 2.06591 R15 2.07131 -0.00425 0.00000 -0.01234 -0.01234 2.05897 R16 2.06975 -0.00348 0.00000 -0.01009 -0.01009 2.05966 R17 2.07253 -0.00396 0.00000 -0.01154 -0.01154 2.06099 R18 2.06829 -0.00374 0.00000 -0.01081 -0.01081 2.05748 R19 2.75841 -0.01782 0.00000 -0.04776 -0.04776 2.71065 R20 1.83994 -0.01187 0.00000 -0.02242 -0.02242 1.81752 A1 1.89604 0.00068 0.00000 0.00356 0.00355 1.89959 A2 1.89180 0.00073 0.00000 0.00570 0.00570 1.89750 A3 1.92956 -0.00060 0.00000 -0.00338 -0.00339 1.92617 A4 1.88446 0.00063 0.00000 0.00327 0.00326 1.88772 A5 1.93648 -0.00082 0.00000 -0.00564 -0.00565 1.93082 A6 1.92423 -0.00054 0.00000 -0.00301 -0.00301 1.92122 A7 1.96209 -0.00039 0.00000 -0.00468 -0.00473 1.95736 A8 1.95619 0.00011 0.00000 -0.00279 -0.00283 1.95336 A9 1.90907 0.00028 0.00000 0.00613 0.00614 1.91521 A10 1.94882 -0.00026 0.00000 -0.00524 -0.00528 1.94354 A11 1.75055 0.00051 0.00000 0.00713 0.00715 1.75770 A12 1.92649 -0.00021 0.00000 0.00088 0.00090 1.92739 A13 1.86897 0.00090 0.00000 0.00349 0.00346 1.87243 A14 1.88837 0.00060 0.00000 0.00151 0.00150 1.88987 A15 2.01615 -0.00274 0.00000 -0.01428 -0.01430 2.00185 A16 1.84170 -0.00004 0.00000 0.00713 0.00711 1.84881 A17 1.92733 0.00059 0.00000 0.00081 0.00079 1.92812 A18 1.91276 0.00090 0.00000 0.00322 0.00320 1.91596 A19 2.07481 0.00020 0.00000 0.00129 0.00127 2.07608 A20 2.10702 -0.00110 0.00000 -0.00425 -0.00426 2.10276 A21 2.06266 0.00091 0.00000 0.00581 0.00580 2.06846 A22 1.95635 -0.00094 0.00000 -0.00610 -0.00611 1.95024 A23 1.94849 -0.00074 0.00000 -0.00470 -0.00471 1.94379 A24 1.95042 -0.00019 0.00000 -0.00066 -0.00066 1.94976 A25 1.85215 0.00073 0.00000 0.00354 0.00352 1.85567 A26 1.86441 0.00067 0.00000 0.00446 0.00445 1.86887 A27 1.88674 0.00061 0.00000 0.00433 0.00433 1.89107 A28 1.92414 -0.00089 0.00000 -0.00568 -0.00569 1.91845 A29 1.92962 -0.00067 0.00000 -0.00400 -0.00401 1.92561 A30 1.93525 -0.00061 0.00000 -0.00361 -0.00362 1.93163 A31 1.88553 0.00077 0.00000 0.00441 0.00440 1.88993 A32 1.88861 0.00075 0.00000 0.00442 0.00441 1.89303 A33 1.89942 0.00073 0.00000 0.00496 0.00495 1.90437 A34 1.91166 -0.00325 0.00000 -0.01286 -0.01286 1.89880 A35 1.74544 -0.00081 0.00000 -0.00494 -0.00494 1.74051 D1 0.90713 0.00032 0.00000 0.00960 0.00960 0.91673 D2 3.11922 -0.00026 0.00000 -0.00360 -0.00359 3.11563 D3 -1.02141 -0.00025 0.00000 -0.00002 -0.00001 -1.02143 D4 -1.19770 0.00040 0.00000 0.01111 0.01110 -1.18660 D5 1.01439 -0.00017 0.00000 -0.00209 -0.00209 1.01230 D6 -3.12625 -0.00016 0.00000 0.00149 0.00149 -3.12476 D7 2.99867 0.00049 0.00000 0.01260 0.01259 3.01125 D8 -1.07242 -0.00008 0.00000 -0.00060 -0.00060 -1.07302 D9 1.07012 -0.00008 0.00000 0.00298 0.00298 1.07310 D10 -1.04703 0.00010 0.00000 0.00144 0.00146 -1.04557 D11 -3.02467 -0.00058 0.00000 -0.00922 -0.00921 -3.03388 D12 1.10769 -0.00030 0.00000 -0.00457 -0.00456 1.10313 D13 3.02011 0.00048 0.00000 0.01327 0.01326 3.03337 D14 1.04247 -0.00021 0.00000 0.00260 0.00259 1.04506 D15 -1.10835 0.00007 0.00000 0.00726 0.00724 -1.10111 D16 0.97919 0.00055 0.00000 0.01054 0.01055 0.98973 D17 -0.99845 -0.00013 0.00000 -0.00013 -0.00013 -0.99857 D18 3.13391 0.00015 0.00000 0.00453 0.00453 3.13844 D19 -1.11129 0.00028 0.00000 0.00291 0.00291 -1.10838 D20 3.08817 0.00032 0.00000 0.00359 0.00359 3.09176 D21 0.97986 0.00025 0.00000 0.00242 0.00242 0.98228 D22 1.10794 -0.00036 0.00000 -0.00989 -0.00988 1.09806 D23 -0.97577 -0.00032 0.00000 -0.00921 -0.00921 -0.98498 D24 -3.08409 -0.00039 0.00000 -0.01038 -0.01038 -3.09447 D25 3.03924 -0.00001 0.00000 -0.00364 -0.00364 3.03560 D26 0.95553 0.00003 0.00000 -0.00296 -0.00297 0.95256 D27 -1.15279 -0.00003 0.00000 -0.00414 -0.00414 -1.15693 D28 -1.05632 -0.00013 0.00000 -0.00358 -0.00357 -1.05988 D29 -3.12190 -0.00006 0.00000 -0.00426 -0.00428 -3.12618 D30 1.10382 0.00006 0.00000 -0.00232 -0.00233 1.10149 D31 -0.70608 0.00007 0.00000 0.00763 0.00762 -0.69846 D32 2.73603 -0.00012 0.00000 -0.00418 -0.00418 2.73185 D33 1.41761 -0.00027 0.00000 0.00245 0.00245 1.42006 D34 -1.42346 -0.00046 0.00000 -0.00937 -0.00936 -1.43282 D35 -2.84398 0.00055 0.00000 0.01345 0.01344 -2.83054 D36 0.59813 0.00036 0.00000 0.00163 0.00164 0.59977 D37 1.24689 -0.00007 0.00000 0.00304 0.00306 1.24995 D38 -0.82844 0.00014 0.00000 0.00587 0.00587 -0.82257 D39 -2.94396 0.00000 0.00000 0.00408 0.00408 -2.93988 D40 -1.59623 -0.00015 0.00000 -0.00794 -0.00794 -1.60417 D41 2.61163 0.00006 0.00000 -0.00512 -0.00513 2.60650 D42 0.49611 -0.00007 0.00000 -0.00691 -0.00692 0.48919 D43 -2.04075 0.00116 0.00000 0.14124 0.14124 -1.89951 Item Value Threshold Converged? Maximum Force 0.017823 0.000450 NO RMS Force 0.003242 0.000300 NO Maximum Displacement 0.203701 0.001800 NO RMS Displacement 0.043895 0.001200 NO Predicted change in Energy=-1.615354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.681844 1.644432 -1.475815 2 6 0 -0.773145 1.549986 -0.394045 3 1 0 -0.068012 2.232628 0.079519 4 1 0 -1.778907 1.844593 -0.101444 5 6 0 -0.503046 0.117777 0.036350 6 6 0 0.828692 -0.408559 -0.510411 7 1 0 0.772547 -0.362144 -1.607890 8 1 0 0.907525 -1.470121 -0.258463 9 6 0 2.029749 0.314636 -0.020706 10 1 0 1.989093 1.391952 0.077063 11 6 0 3.357281 -0.347015 -0.017942 12 1 0 3.755477 -0.465001 -1.035579 13 1 0 3.300538 -1.352158 0.408227 14 1 0 4.091506 0.224845 0.548653 15 6 0 -0.585534 -0.046316 1.544133 16 1 0 0.191317 0.547712 2.025357 17 1 0 -0.437790 -1.091028 1.820223 18 1 0 -1.553581 0.286859 1.914671 19 8 0 -1.431715 -0.771004 -0.618513 20 8 0 -2.765834 -0.409713 -0.234920 21 1 0 -2.980370 -1.157469 0.330654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089716 0.000000 3 H 1.772520 1.089714 0.000000 4 H 1.769889 1.088102 1.763656 0.000000 5 C 2.156220 1.519676 2.159563 2.151442 0.000000 6 C 2.725526 2.532848 2.850958 3.470377 1.532809 7 H 2.481743 2.742048 3.207294 3.694454 2.135647 8 H 3.702497 3.458913 3.843990 4.269532 2.144306 9 C 3.352378 3.085723 2.844176 4.105259 2.541075 10 H 3.099851 2.806578 2.222256 3.799286 2.799274 11 C 4.733475 4.560755 4.289136 5.584850 3.888587 12 H 4.932883 4.998015 4.810376 6.069287 4.429862 13 H 5.328088 5.065666 4.930098 6.023267 4.094661 14 H 5.375739 5.129280 4.642507 6.124375 4.624265 15 C 3.462368 2.517919 2.757990 2.776257 1.518928 16 H 3.771394 2.790744 2.586983 3.175999 2.150147 17 H 4.290241 3.462716 3.770076 3.756231 2.155846 18 H 3.754774 2.744948 3.059529 2.557738 2.158773 19 O 2.670506 2.423034 3.371756 2.688726 1.442638 20 O 3.178419 2.799384 3.789338 2.464495 2.339240 21 H 4.049346 3.567539 4.476344 3.262299 2.801785 6 7 8 9 10 6 C 0.000000 7 H 1.099893 0.000000 8 H 1.093896 1.751224 0.000000 9 C 1.485046 2.134887 2.121621 0.000000 10 H 2.221147 2.719540 3.077959 1.082507 0.000000 11 C 2.576835 3.034636 2.705647 1.483284 2.214717 12 H 2.974064 3.039077 3.118494 2.148474 2.793986 13 H 2.800767 3.381655 2.486946 2.139413 3.059362 14 H 3.488377 4.001340 3.696226 2.140812 2.450444 15 C 2.520398 3.446648 2.739671 3.068992 3.293875 16 H 2.784030 3.790271 3.130565 2.760531 2.782192 17 H 2.738905 3.707849 2.504899 3.384325 3.885043 18 H 3.469849 4.270891 3.723779 4.072678 4.141084 19 O 2.291832 2.450471 2.467883 3.676645 4.106596 20 O 3.605068 3.795715 3.823426 4.854707 5.094375 21 H 3.972053 4.298241 3.944684 5.233721 5.591012 11 12 13 14 15 11 C 0.000000 12 H 1.099120 0.000000 13 H 1.093230 1.754592 0.000000 14 H 1.089559 1.760282 1.769828 0.000000 15 C 4.251622 5.067009 4.254063 4.789490 0.000000 16 H 3.872846 4.806054 3.986461 4.182867 1.089928 17 H 4.281936 5.111849 4.004624 4.884971 1.090631 18 H 5.315389 6.120079 5.340245 5.808345 1.088770 19 O 4.845095 5.212921 4.877105 5.732361 2.432742 20 O 6.127279 6.570510 6.172739 6.931073 2.837393 21 H 6.398763 6.907802 6.284403 7.209004 2.905586 16 17 18 19 20 16 H 0.000000 17 H 1.767292 0.000000 18 H 1.767757 1.775523 0.000000 19 O 3.370948 2.652873 2.747898 0.000000 20 O 3.843209 3.179244 2.564276 1.434415 0.000000 21 H 3.979856 2.947532 2.575057 1.857041 0.961789 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.685219 1.715302 -1.388601 2 6 0 -0.773385 1.569024 -0.312352 3 1 0 -0.066085 2.227425 0.191346 4 1 0 -1.777942 1.850178 -0.002861 5 6 0 -0.503577 0.117515 0.047842 6 6 0 0.825937 -0.383189 -0.527650 7 1 0 0.766558 -0.283991 -1.621450 8 1 0 0.904355 -1.455716 -0.327287 9 6 0 2.029252 0.314467 -0.007389 10 1 0 1.990075 1.385872 0.142200 11 6 0 3.356057 -0.347820 -0.040489 12 1 0 3.751073 -0.417107 -1.063831 13 1 0 3.299482 -1.372242 0.337017 14 1 0 4.092605 0.195425 0.550714 15 6 0 -0.581730 -0.118828 1.546233 16 1 0 0.197212 0.450625 2.053102 17 1 0 -0.434311 -1.175750 1.771311 18 1 0 -1.548296 0.197067 1.935311 19 8 0 -1.435181 -0.737853 -0.646176 20 8 0 -2.767746 -0.394154 -0.241593 21 1 0 -2.981411 -1.168040 0.288016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0633403 1.0467050 1.0286506 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 409.1074557922 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 = 409.0944681090 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p15-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999696 -0.024657 -0.000654 0.000331 Ang= -2.83 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) = -386.794471189 A.U. after 13 cycles NFock= 13 Conv=0.17D-08 -V/T= 2.0060 = 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 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 -0.000009396 0.000172039 -0.000005612 2 6 -0.000216373 0.001024583 -0.000018221 3 1 -0.000432432 0.000057709 -0.000185531 4 1 0.000211738 0.000294752 -0.000103969 5 6 0.000459613 -0.002761147 -0.003049210 6 6 0.000631116 0.000877023 0.000558950 7 1 0.000137217 -0.000208872 -0.000071504 8 1 0.000144829 -0.000060690 -0.000142659 9 6 0.000894480 -0.000174346 -0.000587533 10 1 0.000077227 -0.000239908 0.000213222 11 6 0.000425599 0.000319188 0.000421428 12 1 0.000025543 -0.000101864 -0.000023611 13 1 0.000029767 -0.000030244 -0.000025623 14 1 0.000207203 -0.000165864 -0.000119657 15 6 0.000054230 0.000006183 0.001107180 16 1 -0.000280723 -0.000203546 0.000155947 17 1 0.000099780 -0.000097278 0.000226296 18 1 0.000200162 0.000261490 0.000483524 19 8 -0.004442164 0.005374198 0.002456001 20 8 0.004299275 -0.005497410 -0.001509133 21 1 -0.002516691 0.001154004 0.000219717 ------------------------------------------------------------------- Cartesian Forces: Max 0.005497410 RMS 0.001475691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007334039 RMS 0.001062607 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= -1.48D-03 DEPred=-1.62D-03 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 5.0454D-01 5.2451D-01 Trust test= 9.16D-01 RLast= 1.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00347 0.00353 0.00533 0.00814 Eigenvalues --- 0.00847 0.00942 0.00950 0.03867 0.03908 Eigenvalues --- 0.05451 0.05584 0.05595 0.05661 0.05696 Eigenvalues --- 0.05747 0.07108 0.07113 0.07210 0.09667 Eigenvalues --- 0.13074 0.15384 0.15491 0.15958 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16331 0.16892 0.22041 Eigenvalues --- 0.22198 0.23530 0.28233 0.29287 0.30228 Eigenvalues --- 0.32764 0.32989 0.32998 0.33347 0.33738 Eigenvalues --- 0.33838 0.34052 0.34134 0.34168 0.34209 Eigenvalues --- 0.34273 0.34354 0.34863 0.35274 0.36184 Eigenvalues --- 0.39884 0.52655 RFO step: Lambda=-4.49807997D-04 EMin= 2.29782850D-03 Quartic linear search produced a step of -0.06736. Iteration 1 RMS(Cart)= 0.02060372 RMS(Int)= 0.00015543 Iteration 2 RMS(Cart)= 0.00027397 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 0.00002 0.00076 -0.00236 -0.00160 2.05766 R2 2.05926 -0.00032 0.00071 -0.00315 -0.00244 2.05682 R3 2.05622 -0.00014 0.00072 -0.00270 -0.00197 2.05424 R4 2.87177 0.00163 0.00153 0.00030 0.00183 2.87360 R5 2.89659 0.00208 0.00196 0.00071 0.00267 2.89926 R6 2.87036 0.00196 0.00156 0.00123 0.00279 2.87315 R7 2.72619 0.00055 0.00178 -0.00430 -0.00253 2.72366 R8 2.07850 0.00006 0.00083 -0.00248 -0.00165 2.07685 R9 2.06716 0.00004 0.00071 -0.00217 -0.00146 2.06570 R10 2.80633 0.00111 0.00144 -0.00143 0.00001 2.80634 R11 2.04564 -0.00022 0.00069 -0.00279 -0.00210 2.04354 R12 2.80300 0.00061 0.00135 -0.00259 -0.00124 2.80176 R13 2.07704 0.00004 0.00091 -0.00280 -0.00188 2.07515 R14 2.06591 0.00002 0.00080 -0.00250 -0.00170 2.06420 R15 2.05897 -0.00001 0.00083 -0.00268 -0.00185 2.05712 R16 2.05966 -0.00024 0.00068 -0.00283 -0.00215 2.05752 R17 2.06099 0.00016 0.00078 -0.00203 -0.00125 2.05974 R18 2.05748 0.00007 0.00073 -0.00214 -0.00141 2.05606 R19 2.71065 -0.00310 0.00322 -0.01805 -0.01483 2.69582 R20 1.81752 -0.00021 0.00151 -0.00517 -0.00366 1.81386 A1 1.89959 -0.00022 -0.00024 -0.00040 -0.00064 1.89894 A2 1.89750 -0.00023 -0.00038 0.00008 -0.00031 1.89720 A3 1.92617 0.00011 0.00023 0.00008 0.00031 1.92648 A4 1.88772 -0.00040 -0.00022 -0.00192 -0.00214 1.88558 A5 1.93082 0.00034 0.00038 0.00064 0.00102 1.93185 A6 1.92122 0.00037 0.00020 0.00146 0.00166 1.92288 A7 1.95736 0.00018 0.00032 -0.00048 -0.00018 1.95719 A8 1.95336 0.00006 0.00019 -0.00208 -0.00189 1.95147 A9 1.91521 -0.00019 -0.00041 0.00129 0.00088 1.91609 A10 1.94354 -0.00042 0.00036 -0.00450 -0.00415 1.93940 A11 1.75770 0.00032 -0.00048 0.00561 0.00513 1.76282 A12 1.92739 0.00008 -0.00006 0.00104 0.00098 1.92838 A13 1.87243 -0.00047 -0.00023 0.00069 0.00045 1.87288 A14 1.88987 -0.00048 -0.00010 -0.00155 -0.00164 1.88823 A15 2.00185 0.00206 0.00096 0.00674 0.00770 2.00955 A16 1.84881 0.00013 -0.00048 -0.00185 -0.00233 1.84648 A17 1.92812 -0.00057 -0.00005 -0.00081 -0.00088 1.92724 A18 1.91596 -0.00079 -0.00022 -0.00379 -0.00401 1.91196 A19 2.07608 -0.00003 -0.00009 0.00115 0.00105 2.07713 A20 2.10276 0.00030 0.00029 0.00083 0.00110 2.10386 A21 2.06846 -0.00024 -0.00039 0.00087 0.00046 2.06893 A22 1.95024 -0.00002 0.00041 -0.00166 -0.00125 1.94899 A23 1.94379 -0.00004 0.00032 -0.00140 -0.00109 1.94270 A24 1.94976 0.00042 0.00004 0.00265 0.00269 1.95245 A25 1.85567 -0.00009 -0.00024 -0.00043 -0.00067 1.85500 A26 1.86887 -0.00017 -0.00030 0.00023 -0.00007 1.86880 A27 1.89107 -0.00013 -0.00029 0.00058 0.00029 1.89135 A28 1.91845 0.00022 0.00038 -0.00072 -0.00034 1.91812 A29 1.92561 0.00014 0.00027 0.00038 0.00065 1.92626 A30 1.93163 0.00056 0.00024 0.00281 0.00305 1.93468 A31 1.88993 -0.00026 -0.00030 -0.00119 -0.00149 1.88844 A32 1.89303 -0.00049 -0.00030 -0.00270 -0.00299 1.89003 A33 1.90437 -0.00020 -0.00033 0.00130 0.00096 1.90533 A34 1.89880 0.00733 0.00087 0.02453 0.02540 1.92420 A35 1.74051 0.00502 0.00033 0.02813 0.02846 1.76897 D1 0.91673 0.00023 -0.00065 0.00181 0.00117 0.91789 D2 3.11563 -0.00015 0.00024 -0.00625 -0.00601 3.10962 D3 -1.02143 -0.00014 0.00000 -0.00544 -0.00544 -1.02686 D4 -1.18660 0.00021 -0.00075 0.00185 0.00110 -1.18550 D5 1.01230 -0.00016 0.00014 -0.00621 -0.00608 1.00623 D6 -3.12476 -0.00016 -0.00010 -0.00540 -0.00550 -3.13026 D7 3.01125 0.00025 -0.00085 0.00290 0.00205 3.01330 D8 -1.07302 -0.00012 0.00004 -0.00517 -0.00513 -1.07815 D9 1.07310 -0.00012 -0.00020 -0.00435 -0.00455 1.06855 D10 -1.04557 -0.00019 -0.00010 0.01686 0.01676 -1.02882 D11 -3.03388 0.00013 0.00062 0.01941 0.02003 -3.01385 D12 1.10313 0.00010 0.00031 0.02086 0.02117 1.12431 D13 3.03337 -0.00007 -0.00089 0.02358 0.02268 3.05605 D14 1.04506 0.00024 -0.00017 0.02613 0.02596 1.07102 D15 -1.10111 0.00022 -0.00049 0.02758 0.02710 -1.07401 D16 0.98973 -0.00016 -0.00071 0.02124 0.02053 1.01026 D17 -0.99857 0.00016 0.00001 0.02379 0.02380 -0.97477 D18 3.13844 0.00013 -0.00030 0.02524 0.02494 -3.11980 D19 -1.10838 -0.00008 -0.00020 -0.01122 -0.01142 -1.11980 D20 3.09176 0.00002 -0.00024 -0.00953 -0.00978 3.08199 D21 0.98228 -0.00019 -0.00016 -0.01326 -0.01343 0.96885 D22 1.09806 -0.00013 0.00067 -0.01704 -0.01638 1.08168 D23 -0.98498 -0.00003 0.00062 -0.01535 -0.01473 -0.99971 D24 -3.09447 -0.00024 0.00070 -0.01908 -0.01838 -3.11284 D25 3.03560 0.00007 0.00025 -0.01217 -0.01193 3.02367 D26 0.95256 0.00016 0.00020 -0.01048 -0.01028 0.94228 D27 -1.15693 -0.00005 0.00028 -0.01421 -0.01393 -1.17085 D28 -1.05988 0.00001 0.00024 -0.00751 -0.00727 -1.06716 D29 -3.12618 -0.00027 0.00029 -0.01035 -0.01006 -3.13624 D30 1.10149 0.00001 0.00016 -0.00855 -0.00840 1.09310 D31 -0.69846 -0.00001 -0.00051 0.00566 0.00515 -0.69331 D32 2.73185 -0.00009 0.00028 -0.00567 -0.00540 2.72645 D33 1.42006 0.00040 -0.00016 0.01079 0.01062 1.43068 D34 -1.43282 0.00033 0.00063 -0.00054 0.00008 -1.43274 D35 -2.83054 -0.00024 -0.00091 0.00580 0.00490 -2.82563 D36 0.59977 -0.00032 -0.00011 -0.00553 -0.00564 0.59413 D37 1.24995 -0.00006 -0.00021 0.00010 -0.00011 1.24984 D38 -0.82257 0.00010 -0.00040 0.00268 0.00229 -0.82028 D39 -2.93988 0.00000 -0.00028 0.00108 0.00080 -2.93908 D40 -1.60417 -0.00016 0.00054 -0.01123 -0.01069 -1.61487 D41 2.60650 -0.00001 0.00035 -0.00864 -0.00830 2.59820 D42 0.48919 -0.00010 0.00047 -0.01025 -0.00979 0.47940 D43 -1.89951 -0.00029 -0.00951 -0.00641 -0.01592 -1.91543 Item Value Threshold Converged? Maximum Force 0.007334 0.000450 NO RMS Force 0.001063 0.000300 NO Maximum Displacement 0.079019 0.001800 NO RMS Displacement 0.020563 0.001200 NO Predicted change in Energy=-2.348099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.697033 1.648370 -1.481170 2 6 0 -0.784716 1.555615 -0.399808 3 1 0 -0.083657 2.243479 0.069262 4 1 0 -1.789842 1.846688 -0.105371 5 6 0 -0.504937 0.125082 0.033378 6 6 0 0.830412 -0.394422 -0.515075 7 1 0 0.779190 -0.334446 -1.611260 8 1 0 0.905418 -1.459001 -0.278504 9 6 0 2.036282 0.312255 -0.013215 10 1 0 2.002791 1.386479 0.106508 11 6 0 3.357923 -0.359641 -0.013253 12 1 0 3.757359 -0.468617 -1.030334 13 1 0 3.290119 -1.368936 0.398947 14 1 0 4.095734 0.196939 0.561957 15 6 0 -0.574826 -0.031605 1.544073 16 1 0 0.210052 0.558376 2.014559 17 1 0 -0.430721 -1.075033 1.824291 18 1 0 -1.534586 0.311295 1.924959 19 8 0 -1.433475 -0.769946 -0.610121 20 8 0 -2.771139 -0.448756 -0.232514 21 1 0 -2.996403 -1.199284 0.321816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088869 0.000000 3 H 1.770374 1.088424 0.000000 4 H 1.768159 1.087059 1.760400 0.000000 5 C 2.156656 1.520642 2.160178 2.152710 0.000000 6 C 2.727532 2.534674 2.852279 3.472199 1.534223 7 H 2.475422 2.736010 3.195991 3.691202 2.136582 8 H 3.697298 3.458205 3.848060 4.268722 2.143756 9 C 3.378033 3.106997 2.868897 4.123373 2.548529 10 H 3.142986 2.838161 2.255904 3.826324 2.808055 11 C 4.757053 4.580294 4.315961 5.601416 3.893433 12 H 4.952423 5.012536 4.828869 6.081746 4.432959 13 H 5.341943 5.078906 4.953847 6.033290 4.094897 14 H 5.408478 5.156528 4.679571 6.148740 4.631493 15 C 3.462564 2.518332 2.755417 2.779373 1.520406 16 H 3.772401 2.795213 2.590369 3.186444 2.150356 17 H 4.291144 3.462981 3.770026 3.755963 2.157116 18 H 3.753796 2.741383 3.046660 2.558286 2.161696 19 O 2.673823 2.423501 3.371098 2.688595 1.441301 20 O 3.202967 2.826901 3.815987 2.499635 2.352799 21 H 4.080073 3.605797 4.516690 3.303971 2.836291 6 7 8 9 10 6 C 0.000000 7 H 1.099019 0.000000 8 H 1.093124 1.748370 0.000000 9 C 1.485052 2.133601 2.118155 0.000000 10 H 2.220911 2.722042 3.073958 1.081394 0.000000 11 C 2.577081 3.033831 2.700691 1.482626 2.213517 12 H 2.972880 3.037264 3.111218 2.146251 2.795048 13 H 2.799156 3.378738 2.480696 2.137379 3.055331 14 H 3.488844 4.000589 3.691426 2.141369 2.450071 15 C 2.519210 3.446912 2.747793 3.059620 3.274396 16 H 2.773395 3.777250 3.132328 2.739993 2.745966 17 H 2.743414 3.716903 2.520802 3.374478 3.864168 18 H 3.470593 4.274972 3.734007 4.062957 4.120173 19 O 2.296789 2.467352 2.460729 3.683297 4.119667 20 O 3.613027 3.810360 3.813107 4.872220 5.125762 21 H 3.999088 4.328952 3.956267 5.265446 5.632448 11 12 13 14 15 11 C 0.000000 12 H 1.098124 0.000000 13 H 1.092329 1.752636 0.000000 14 H 1.088583 1.758650 1.768489 0.000000 15 C 4.242569 5.058298 4.247066 4.778171 0.000000 16 H 3.855369 4.786384 3.976374 4.164038 1.088792 17 H 4.271086 5.104570 3.995326 4.868284 1.089967 18 H 5.305042 6.111194 5.331947 5.794079 1.088022 19 O 4.845834 5.216525 4.867171 5.734177 2.433717 20 O 6.133631 6.577096 6.163143 6.942770 2.855533 21 H 6.418313 6.926434 6.289284 7.232255 2.953205 16 17 18 19 20 16 H 0.000000 17 H 1.764884 0.000000 18 H 1.764323 1.774980 0.000000 19 O 3.369654 2.650464 2.757886 0.000000 20 O 3.866672 3.178086 2.600276 1.426567 0.000000 21 H 4.029405 2.975835 2.643639 1.869647 0.959853 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.699881 1.691347 -1.431326 2 6 0 -0.782614 1.570893 -0.352307 3 1 0 -0.077318 2.244454 0.130952 4 1 0 -1.785464 1.857026 -0.045525 5 6 0 -0.504879 0.128865 0.042374 6 6 0 0.826304 -0.379962 -0.525859 7 1 0 0.769968 -0.291509 -1.619863 8 1 0 0.899377 -1.450507 -0.317260 9 6 0 2.036615 0.310165 -0.011807 10 1 0 2.006803 1.381021 0.135812 11 6 0 3.356296 -0.365151 -0.035688 12 1 0 3.750505 -0.448883 -1.057189 13 1 0 3.287568 -1.384580 0.350608 14 1 0 4.098476 0.174325 0.550100 15 6 0 -0.567933 -0.066653 1.548837 16 1 0 0.220905 0.508791 2.030570 17 1 0 -0.425490 -1.117374 1.801276 18 1 0 -1.524850 0.268927 1.943156 19 8 0 -1.439090 -0.746650 -0.619496 20 8 0 -2.773984 -0.431644 -0.227165 21 1 0 -2.998737 -1.195635 0.308672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0397536 1.0441963 1.0244323 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 408.7193645686 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 = 408.7063917736 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p15-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.012423 -0.001057 -0.000101 Ang= 1.43 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) = -386.794644218 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0060 = 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 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 -0.000014229 0.000139287 -0.000567197 2 6 -0.000016272 0.000008850 -0.000055414 3 1 0.000433560 0.000505442 0.000222891 4 1 -0.000733894 0.000195561 0.000162035 5 6 -0.000678282 -0.000631394 0.000047144 6 6 -0.000268175 -0.000047961 -0.000025941 7 1 0.000028545 -0.000166281 -0.000662036 8 1 -0.000059383 -0.000637114 0.000029743 9 6 -0.000166378 0.000302415 -0.000113532 10 1 -0.000083554 0.000667160 0.000243218 11 6 -0.000035575 0.000066258 0.000052601 12 1 0.000349418 -0.000189635 -0.000592740 13 1 0.000076990 -0.000608930 0.000249156 14 1 0.000427200 0.000278836 0.000250482 15 6 -0.000186014 0.000106592 0.000304401 16 1 0.000334832 0.000254460 0.000387035 17 1 0.000048133 -0.000533391 0.000216206 18 1 -0.000598056 0.000100654 0.000316842 19 8 -0.000827798 -0.000465969 -0.000301998 20 8 0.001807101 0.002031548 -0.001392192 21 1 0.000161834 -0.001376389 0.001229296 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031548 RMS 0.000566249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002694753 RMS 0.000505525 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.73D-04 DEPred=-2.35D-04 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 9.72D-02 DXNew= 8.4853D-01 2.9147D-01 Trust test= 7.37D-01 RLast= 9.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00347 0.00353 0.00529 0.00813 Eigenvalues --- 0.00843 0.00934 0.00958 0.03829 0.04036 Eigenvalues --- 0.05421 0.05567 0.05587 0.05650 0.05696 Eigenvalues --- 0.05713 0.07089 0.07097 0.07220 0.09738 Eigenvalues --- 0.13101 0.15414 0.15623 0.15970 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16074 0.16112 0.16916 0.21958 Eigenvalues --- 0.22128 0.25124 0.28069 0.29304 0.29970 Eigenvalues --- 0.32713 0.32989 0.32998 0.33310 0.33738 Eigenvalues --- 0.33846 0.34053 0.34131 0.34167 0.34210 Eigenvalues --- 0.34272 0.34351 0.34948 0.36128 0.37674 Eigenvalues --- 0.41115 0.54296 RFO step: Lambda=-1.01514879D-04 EMin= 2.39696283D-03 Quartic linear search produced a step of -0.20288. Iteration 1 RMS(Cart)= 0.01914494 RMS(Int)= 0.00071627 Iteration 2 RMS(Cart)= 0.00069458 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05766 0.00057 0.00032 0.00066 0.00099 2.05865 R2 2.05682 0.00069 0.00049 0.00056 0.00105 2.05788 R3 2.05424 0.00077 0.00040 0.00094 0.00134 2.05558 R4 2.87360 0.00093 -0.00037 0.00340 0.00303 2.87663 R5 2.89926 0.00055 -0.00054 0.00289 0.00235 2.90161 R6 2.87315 0.00124 -0.00057 0.00467 0.00410 2.87725 R7 2.72366 -0.00064 0.00051 -0.00232 -0.00180 2.72186 R8 2.07685 0.00065 0.00034 0.00087 0.00121 2.07805 R9 2.06570 0.00062 0.00030 0.00085 0.00115 2.06685 R10 2.80634 0.00074 0.00000 0.00188 0.00187 2.80822 R11 2.04354 0.00069 0.00043 0.00066 0.00109 2.04463 R12 2.80176 0.00093 0.00025 0.00176 0.00202 2.80377 R13 2.07515 0.00069 0.00038 0.00088 0.00126 2.07642 R14 2.06420 0.00065 0.00035 0.00082 0.00116 2.06536 R15 2.05712 0.00056 0.00037 0.00054 0.00091 2.05804 R16 2.05752 0.00055 0.00044 0.00035 0.00078 2.05830 R17 2.05974 0.00057 0.00025 0.00082 0.00107 2.06081 R18 2.05606 0.00067 0.00029 0.00096 0.00124 2.05731 R19 2.69582 -0.00174 0.00301 -0.00998 -0.00697 2.68885 R20 1.81386 0.00175 0.00074 0.00109 0.00183 1.81569 A1 1.89894 -0.00010 0.00013 -0.00067 -0.00054 1.89841 A2 1.89720 -0.00008 0.00006 -0.00084 -0.00077 1.89642 A3 1.92648 0.00011 -0.00006 0.00064 0.00058 1.92705 A4 1.88558 -0.00002 0.00043 -0.00094 -0.00051 1.88507 A5 1.93185 0.00012 -0.00021 0.00124 0.00103 1.93288 A6 1.92288 -0.00004 -0.00034 0.00048 0.00014 1.92303 A7 1.95719 0.00001 0.00004 0.00072 0.00076 1.95795 A8 1.95147 -0.00016 0.00038 -0.00095 -0.00057 1.95090 A9 1.91609 -0.00002 -0.00018 -0.00147 -0.00165 1.91444 A10 1.93940 0.00034 0.00084 0.00126 0.00210 1.94149 A11 1.76282 -0.00016 -0.00104 0.00086 -0.00018 1.76264 A12 1.92838 0.00000 -0.00020 -0.00029 -0.00049 1.92789 A13 1.87288 0.00010 -0.00009 0.00023 0.00015 1.87303 A14 1.88823 -0.00003 0.00033 -0.00049 -0.00016 1.88806 A15 2.00955 -0.00010 -0.00156 0.00337 0.00181 2.01136 A16 1.84648 -0.00011 0.00047 -0.00232 -0.00185 1.84463 A17 1.92724 -0.00006 0.00018 -0.00121 -0.00103 1.92621 A18 1.91196 0.00019 0.00081 -0.00004 0.00077 1.91273 A19 2.07713 -0.00003 -0.00021 0.00054 0.00033 2.07745 A20 2.10386 0.00002 -0.00022 0.00073 0.00050 2.10437 A21 2.06893 0.00003 -0.00009 0.00057 0.00048 2.06941 A22 1.94899 0.00018 0.00025 0.00041 0.00066 1.94965 A23 1.94270 0.00012 0.00022 0.00012 0.00034 1.94303 A24 1.95245 0.00000 -0.00055 0.00118 0.00063 1.95309 A25 1.85500 -0.00015 0.00014 -0.00099 -0.00085 1.85415 A26 1.86880 -0.00010 0.00001 -0.00053 -0.00052 1.86828 A27 1.89135 -0.00008 -0.00006 -0.00033 -0.00039 1.89097 A28 1.91812 0.00023 0.00007 0.00120 0.00127 1.91938 A29 1.92626 0.00003 -0.00013 0.00030 0.00016 1.92642 A30 1.93468 0.00008 -0.00062 0.00172 0.00110 1.93578 A31 1.88844 -0.00011 0.00030 -0.00112 -0.00082 1.88762 A32 1.89003 -0.00012 0.00061 -0.00161 -0.00100 1.88903 A33 1.90533 -0.00012 -0.00019 -0.00059 -0.00079 1.90454 A34 1.92420 -0.00269 -0.00515 0.00294 -0.00222 1.92199 A35 1.76897 -0.00089 -0.00577 0.00832 0.00254 1.77151 D1 0.91789 -0.00015 -0.00024 -0.00013 -0.00036 0.91753 D2 3.10962 0.00018 0.00122 0.00137 0.00259 3.11221 D3 -1.02686 0.00006 0.00110 -0.00070 0.00040 -1.02646 D4 -1.18550 -0.00017 -0.00022 -0.00052 -0.00074 -1.18624 D5 1.00623 0.00016 0.00123 0.00097 0.00220 1.00843 D6 -3.13026 0.00003 0.00112 -0.00110 0.00002 -3.13024 D7 3.01330 -0.00020 -0.00042 -0.00045 -0.00086 3.01244 D8 -1.07815 0.00013 0.00104 0.00104 0.00208 -1.07607 D9 1.06855 0.00001 0.00092 -0.00103 -0.00010 1.06844 D10 -1.02882 -0.00002 -0.00340 -0.01338 -0.01678 -1.04559 D11 -3.01385 0.00007 -0.00406 -0.01057 -0.01463 -3.02848 D12 1.12431 -0.00009 -0.00430 -0.01247 -0.01677 1.10754 D13 3.05605 -0.00008 -0.00460 -0.01366 -0.01826 3.03779 D14 1.07102 0.00001 -0.00527 -0.01084 -0.01611 1.05491 D15 -1.07401 -0.00014 -0.00550 -0.01275 -0.01825 -1.09226 D16 1.01026 -0.00013 -0.00416 -0.01431 -0.01847 0.99179 D17 -0.97477 -0.00004 -0.00483 -0.01149 -0.01632 -0.99109 D18 -3.11980 -0.00020 -0.00506 -0.01340 -0.01846 -3.13827 D19 -1.11980 -0.00009 0.00232 -0.00312 -0.00080 -1.12060 D20 3.08199 -0.00011 0.00198 -0.00267 -0.00069 3.08130 D21 0.96885 -0.00003 0.00272 -0.00326 -0.00053 0.96832 D22 1.08168 0.00006 0.00332 -0.00192 0.00140 1.08309 D23 -0.99971 0.00004 0.00299 -0.00147 0.00152 -0.99819 D24 -3.11284 0.00011 0.00373 -0.00206 0.00167 -3.11117 D25 3.02367 0.00005 0.00242 -0.00036 0.00206 3.02574 D26 0.94228 0.00003 0.00209 0.00009 0.00218 0.94446 D27 -1.17085 0.00010 0.00283 -0.00050 0.00233 -1.16852 D28 -1.06716 0.00018 0.00148 0.00876 0.01024 -1.05692 D29 -3.13624 0.00027 0.00204 0.00811 0.01015 -3.12608 D30 1.09310 -0.00003 0.00170 0.00635 0.00805 1.10115 D31 -0.69331 0.00006 -0.00104 0.00714 0.00610 -0.68721 D32 2.72645 0.00002 0.00109 -0.00046 0.00064 2.72709 D33 1.43068 0.00007 -0.00216 0.00896 0.00680 1.43748 D34 -1.43274 0.00003 -0.00002 0.00135 0.00134 -1.43140 D35 -2.82563 0.00002 -0.00100 0.00542 0.00442 -2.82121 D36 0.59413 -0.00002 0.00114 -0.00219 -0.00105 0.59309 D37 1.24984 -0.00002 0.00002 -0.00223 -0.00220 1.24763 D38 -0.82028 -0.00003 -0.00046 -0.00133 -0.00179 -0.82207 D39 -2.93908 -0.00002 -0.00016 -0.00181 -0.00197 -2.94105 D40 -1.61487 -0.00005 0.00217 -0.00979 -0.00762 -1.62249 D41 2.59820 -0.00007 0.00168 -0.00889 -0.00721 2.59099 D42 0.47940 -0.00005 0.00199 -0.00938 -0.00739 0.47201 D43 -1.91543 0.00065 0.00323 0.08958 0.09281 -1.82262 Item Value Threshold Converged? Maximum Force 0.002695 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.109786 0.001800 NO RMS Displacement 0.019395 0.001200 NO Predicted change in Energy=-6.276157D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.690562 1.650572 -1.477710 2 6 0 -0.783336 1.552432 -0.396723 3 1 0 -0.084477 2.239035 0.078728 4 1 0 -1.790486 1.842988 -0.106095 5 6 0 -0.506185 0.118310 0.031901 6 6 0 0.832099 -0.401210 -0.512845 7 1 0 0.779629 -0.353134 -1.610197 8 1 0 0.911180 -1.463965 -0.266791 9 6 0 2.037539 0.315191 -0.020898 10 1 0 1.999265 1.390470 0.092990 11 6 0 3.362768 -0.351964 -0.017099 12 1 0 3.760128 -0.472232 -1.034441 13 1 0 3.300547 -1.357155 0.407454 14 1 0 4.101000 0.214162 0.549098 15 6 0 -0.587201 -0.045179 1.543505 16 1 0 0.194533 0.541958 2.023645 17 1 0 -0.445681 -1.090413 1.820498 18 1 0 -1.549792 0.296423 1.920266 19 8 0 -1.432245 -0.770898 -0.621031 20 8 0 -2.767602 -0.439312 -0.258461 21 1 0 -2.977173 -1.141187 0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089390 0.000000 3 H 1.770911 1.088981 0.000000 4 H 1.768667 1.087768 1.761102 0.000000 5 C 2.158876 1.522247 2.162753 2.154759 0.000000 6 C 2.731166 2.537682 2.856739 3.475604 1.535466 7 H 2.488745 2.747100 3.212240 3.700103 2.138238 8 H 3.705704 3.462213 3.850055 4.273261 2.145166 9 C 3.368690 3.103118 2.866016 4.122523 2.551878 10 H 3.125687 2.830003 2.249944 3.821861 2.810588 11 C 4.751107 4.578320 4.313462 5.601943 3.897737 12 H 4.950901 5.014879 4.834366 6.085342 4.437032 13 H 5.341274 5.078434 4.949649 6.035169 4.099908 14 H 5.397248 5.151920 4.673283 6.147517 4.637115 15 C 3.466121 2.520975 2.759699 2.781052 1.522576 16 H 3.777817 2.799190 2.596270 3.188851 2.153492 17 H 4.295479 3.466224 3.774844 3.758338 2.159572 18 H 3.757424 2.744714 3.051582 2.560457 2.164893 19 O 2.673483 2.422656 3.371325 2.688103 1.440346 20 O 3.188774 2.814867 3.806100 2.487341 2.347181 21 H 4.051167 3.556149 4.458093 3.245596 2.793199 6 7 8 9 10 6 C 0.000000 7 H 1.099657 0.000000 8 H 1.093730 1.748139 0.000000 9 C 1.486044 2.134213 2.120034 0.000000 10 H 2.222482 2.725530 3.075902 1.081970 0.000000 11 C 2.579239 3.034892 2.703549 1.483692 2.215251 12 H 2.974972 3.037936 3.112769 2.148166 2.800249 13 H 2.802501 3.381420 2.484972 2.139023 3.056414 14 H 3.491721 4.001985 3.695502 2.143123 2.451331 15 C 2.523835 3.450926 2.745044 3.076765 3.294676 16 H 2.780258 3.787919 3.127843 2.761929 2.775691 17 H 2.748128 3.716803 2.517416 3.396004 3.888036 18 H 3.475648 4.279287 3.733439 4.078899 4.139044 19 O 2.296873 2.458731 2.469305 3.684990 4.117839 20 O 3.608880 3.797033 3.818824 4.869814 5.118070 21 H 3.978167 4.316180 3.952282 5.236030 5.589930 11 12 13 14 15 11 C 0.000000 12 H 1.098792 0.000000 13 H 1.092944 1.753102 0.000000 14 H 1.089066 1.759240 1.769131 0.000000 15 C 4.258151 5.072223 4.257520 4.799514 0.000000 16 H 3.873170 4.805615 3.983218 4.188344 1.089207 17 H 4.292592 5.120708 4.012738 4.898028 1.090535 18 H 5.320436 6.125061 5.343099 5.815352 1.088680 19 O 4.851019 5.217360 4.878606 5.740761 2.434334 20 O 6.135741 6.573773 6.173193 6.946717 2.855971 21 H 6.400192 6.913212 6.281589 7.209162 2.882014 16 17 18 19 20 16 H 0.000000 17 H 1.765156 0.000000 18 H 1.764552 1.775480 0.000000 19 O 3.371098 2.652633 2.758837 0.000000 20 O 3.865894 3.183916 2.602156 1.422879 0.000000 21 H 3.955924 2.921363 2.555031 1.868928 0.960821 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.695102 1.703364 -1.411137 2 6 0 -0.782202 1.570129 -0.333439 3 1 0 -0.079024 2.239175 0.160321 4 1 0 -1.787011 1.853375 -0.027874 5 6 0 -0.506319 0.122109 0.046511 6 6 0 0.827650 -0.382437 -0.522359 7 1 0 0.769292 -0.298365 -1.617244 8 1 0 0.905402 -1.452855 -0.311633 9 6 0 2.037565 0.314668 -0.013953 10 1 0 2.002623 1.385731 0.135249 11 6 0 3.361112 -0.355350 -0.039336 12 1 0 3.752591 -0.443199 -1.062258 13 1 0 3.298687 -1.373744 0.352458 14 1 0 4.103856 0.190223 0.540962 15 6 0 -0.579467 -0.090555 1.552387 16 1 0 0.206360 0.478731 2.047120 17 1 0 -0.439063 -1.144619 1.794261 18 1 0 -1.539117 0.240786 1.945460 19 8 0 -1.438176 -0.743096 -0.629995 20 8 0 -2.770688 -0.420430 -0.249362 21 1 0 -2.978617 -1.141780 0.350302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0415588 1.0428205 1.0243849 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 408.6829300037 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 = 408.6699338963 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p15-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004934 0.000722 -0.000234 Ang= -0.57 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.794692705 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0060 = 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 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 0.000029013 -0.000023815 -0.000233063 2 6 0.000186974 0.000027966 0.000229896 3 1 0.000231951 0.000180012 0.000108701 4 1 -0.000202113 -0.000028658 0.000013033 5 6 0.000271619 0.000453097 -0.000232442 6 6 -0.000096231 0.000093472 0.000274424 7 1 -0.000138557 0.000014308 -0.000228085 8 1 -0.000029998 -0.000273098 0.000030320 9 6 -0.000200447 0.000105663 0.000119558 10 1 -0.000035622 0.000196898 0.000131230 11 6 -0.000154152 0.000009593 -0.000103869 12 1 0.000105203 -0.000096544 -0.000226002 13 1 0.000031491 -0.000248395 0.000136478 14 1 0.000118871 0.000168808 0.000105214 15 6 0.000184402 -0.000090803 -0.000326957 16 1 0.000136758 0.000169403 0.000146549 17 1 0.000041784 -0.000263351 0.000040608 18 1 -0.000248829 0.000233693 0.000155820 19 8 -0.000025610 -0.000579596 -0.000256355 20 8 0.000092140 0.000824922 -0.000472396 21 1 -0.000298647 -0.000873576 0.000587340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873576 RMS 0.000257145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001083459 RMS 0.000179909 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= -4.85D-05 DEPred=-6.28D-05 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.4853D-01 3.2876D-01 Trust test= 7.73D-01 RLast= 1.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00239 0.00347 0.00350 0.00657 0.00810 Eigenvalues --- 0.00838 0.00929 0.01078 0.03811 0.04091 Eigenvalues --- 0.05417 0.05558 0.05580 0.05646 0.05689 Eigenvalues --- 0.05822 0.07089 0.07165 0.07224 0.09797 Eigenvalues --- 0.13163 0.15111 0.15514 0.15971 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16090 0.16162 0.16962 0.22013 Eigenvalues --- 0.22428 0.24481 0.28824 0.29306 0.30322 Eigenvalues --- 0.32896 0.32990 0.33014 0.33467 0.33739 Eigenvalues --- 0.33794 0.34045 0.34135 0.34169 0.34210 Eigenvalues --- 0.34266 0.34366 0.34630 0.35153 0.36229 Eigenvalues --- 0.41454 0.53019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.30492092D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80771 0.19229 Iteration 1 RMS(Cart)= 0.00577312 RMS(Int)= 0.00007466 Iteration 2 RMS(Cart)= 0.00006935 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05865 0.00023 -0.00019 0.00085 0.00066 2.05931 R2 2.05788 0.00031 -0.00020 0.00108 0.00087 2.05875 R3 2.05558 0.00018 -0.00026 0.00086 0.00061 2.05619 R4 2.87663 0.00007 -0.00058 0.00094 0.00035 2.87698 R5 2.90161 -0.00042 -0.00045 -0.00061 -0.00106 2.90055 R6 2.87725 0.00000 -0.00079 0.00104 0.00025 2.87751 R7 2.72186 0.00060 0.00035 0.00073 0.00108 2.72294 R8 2.07805 0.00023 -0.00023 0.00094 0.00071 2.07876 R9 2.06685 0.00027 -0.00022 0.00098 0.00076 2.06761 R10 2.80822 0.00001 -0.00036 0.00054 0.00018 2.80840 R11 2.04463 0.00021 -0.00021 0.00085 0.00064 2.04527 R12 2.80377 0.00016 -0.00039 0.00099 0.00060 2.80437 R13 2.07642 0.00026 -0.00024 0.00101 0.00077 2.07719 R14 2.06536 0.00028 -0.00022 0.00101 0.00079 2.06616 R15 2.05804 0.00022 -0.00018 0.00082 0.00064 2.05868 R16 2.05830 0.00025 -0.00015 0.00086 0.00071 2.05902 R17 2.06081 0.00027 -0.00021 0.00094 0.00073 2.06154 R18 2.05731 0.00035 -0.00024 0.00116 0.00092 2.05823 R19 2.68885 0.00021 0.00134 -0.00099 0.00035 2.68921 R20 1.81569 0.00108 -0.00035 0.00220 0.00184 1.81753 A1 1.89841 0.00002 0.00010 -0.00008 0.00002 1.89843 A2 1.89642 0.00004 0.00015 -0.00025 -0.00010 1.89632 A3 1.92705 -0.00007 -0.00011 -0.00029 -0.00040 1.92665 A4 1.88507 0.00007 0.00010 0.00054 0.00064 1.88571 A5 1.93288 0.00002 -0.00020 0.00043 0.00023 1.93311 A6 1.92303 -0.00007 -0.00003 -0.00034 -0.00037 1.92265 A7 1.95795 -0.00001 -0.00015 -0.00019 -0.00034 1.95761 A8 1.95090 -0.00007 0.00011 -0.00036 -0.00025 1.95065 A9 1.91444 0.00020 0.00032 0.00152 0.00183 1.91627 A10 1.94149 -0.00001 -0.00040 -0.00015 -0.00056 1.94094 A11 1.76264 -0.00010 0.00004 -0.00091 -0.00087 1.76177 A12 1.92789 0.00000 0.00009 0.00011 0.00021 1.92809 A13 1.87303 -0.00005 -0.00003 -0.00075 -0.00078 1.87225 A14 1.88806 0.00009 0.00003 0.00038 0.00041 1.88847 A15 2.01136 -0.00028 -0.00035 -0.00089 -0.00124 2.01012 A16 1.84463 -0.00003 0.00036 -0.00031 0.00005 1.84468 A17 1.92621 0.00018 0.00020 0.00048 0.00068 1.92689 A18 1.91273 0.00010 -0.00015 0.00109 0.00094 1.91367 A19 2.07745 0.00005 -0.00006 0.00024 0.00018 2.07763 A20 2.10437 -0.00012 -0.00010 -0.00029 -0.00038 2.10398 A21 2.06941 0.00007 -0.00009 0.00042 0.00033 2.06973 A22 1.94965 0.00008 -0.00013 0.00064 0.00051 1.95016 A23 1.94303 0.00006 -0.00006 0.00043 0.00037 1.94340 A24 1.95309 -0.00011 -0.00012 -0.00049 -0.00061 1.95247 A25 1.85415 -0.00005 0.00016 -0.00033 -0.00017 1.85398 A26 1.86828 0.00001 0.00010 -0.00008 0.00002 1.86830 A27 1.89097 0.00000 0.00007 -0.00019 -0.00012 1.89085 A28 1.91938 0.00004 -0.00024 0.00040 0.00015 1.91953 A29 1.92642 -0.00003 -0.00003 0.00006 0.00003 1.92645 A30 1.93578 0.00002 -0.00021 0.00023 0.00002 1.93579 A31 1.88762 0.00001 0.00016 -0.00002 0.00013 1.88776 A32 1.88903 -0.00008 0.00019 -0.00089 -0.00069 1.88834 A33 1.90454 0.00004 0.00015 0.00020 0.00036 1.90490 A34 1.92199 0.00016 0.00043 -0.00144 -0.00101 1.92097 A35 1.77151 0.00002 -0.00049 -0.00055 -0.00104 1.77047 D1 0.91753 0.00002 0.00007 -0.00039 -0.00032 0.91721 D2 3.11221 -0.00005 -0.00050 -0.00103 -0.00153 3.11068 D3 -1.02646 0.00004 -0.00008 -0.00006 -0.00014 -1.02661 D4 -1.18624 0.00003 0.00014 -0.00038 -0.00024 -1.18648 D5 1.00843 -0.00004 -0.00042 -0.00102 -0.00144 1.00699 D6 -3.13024 0.00005 0.00000 -0.00005 -0.00006 -3.13030 D7 3.01244 -0.00002 0.00017 -0.00111 -0.00094 3.01150 D8 -1.07607 -0.00009 -0.00040 -0.00175 -0.00215 -1.07822 D9 1.06844 0.00000 0.00002 -0.00079 -0.00077 1.06768 D10 -1.04559 -0.00009 0.00323 -0.00274 0.00049 -1.04510 D11 -3.02848 -0.00007 0.00281 -0.00220 0.00062 -3.02786 D12 1.10754 -0.00008 0.00322 -0.00329 -0.00007 1.10747 D13 3.03779 0.00002 0.00351 -0.00199 0.00152 3.03932 D14 1.05491 0.00004 0.00310 -0.00145 0.00165 1.05656 D15 -1.09226 0.00003 0.00351 -0.00254 0.00097 -1.09130 D16 0.99179 0.00008 0.00355 -0.00156 0.00199 0.99378 D17 -0.99109 0.00010 0.00314 -0.00102 0.00212 -0.98898 D18 -3.13827 0.00009 0.00355 -0.00212 0.00143 -3.13683 D19 -1.12060 0.00010 0.00015 -0.00168 -0.00153 -1.12213 D20 3.08130 0.00008 0.00013 -0.00194 -0.00181 3.07949 D21 0.96832 0.00003 0.00010 -0.00239 -0.00228 0.96604 D22 1.08309 0.00003 -0.00027 -0.00234 -0.00261 1.08048 D23 -0.99819 0.00001 -0.00029 -0.00259 -0.00288 -1.00108 D24 -3.11117 -0.00004 -0.00032 -0.00304 -0.00336 -3.11453 D25 3.02574 -0.00010 -0.00040 -0.00345 -0.00385 3.02189 D26 0.94446 -0.00012 -0.00042 -0.00371 -0.00413 0.94033 D27 -1.16852 -0.00017 -0.00045 -0.00416 -0.00461 -1.17313 D28 -1.05692 -0.00012 -0.00197 -0.00585 -0.00782 -1.06474 D29 -3.12608 -0.00014 -0.00195 -0.00580 -0.00775 -3.13384 D30 1.10115 -0.00008 -0.00155 -0.00520 -0.00674 1.09441 D31 -0.68721 0.00007 -0.00117 0.00432 0.00315 -0.68406 D32 2.72709 0.00006 -0.00012 0.00272 0.00259 2.72968 D33 1.43748 -0.00006 -0.00131 0.00306 0.00175 1.43924 D34 -1.43140 -0.00006 -0.00026 0.00146 0.00120 -1.43020 D35 -2.82121 0.00007 -0.00085 0.00361 0.00276 -2.81845 D36 0.59309 0.00006 0.00020 0.00200 0.00220 0.59529 D37 1.24763 -0.00003 0.00042 -0.00365 -0.00323 1.24441 D38 -0.82207 -0.00006 0.00034 -0.00394 -0.00359 -0.82566 D39 -2.94105 -0.00003 0.00038 -0.00365 -0.00327 -2.94432 D40 -1.62249 -0.00003 0.00147 -0.00522 -0.00376 -1.62625 D41 2.59099 -0.00006 0.00139 -0.00551 -0.00413 2.58687 D42 0.47201 -0.00003 0.00142 -0.00522 -0.00380 0.46821 D43 -1.82262 -0.00027 -0.01785 -0.00884 -0.02669 -1.84930 Item Value Threshold Converged? Maximum Force 0.001083 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.040002 0.001800 NO RMS Displacement 0.005755 0.001200 NO Predicted change in Energy=-1.010202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.687130 1.652654 -1.478318 2 6 0 -0.780816 1.555081 -0.397007 3 1 0 -0.080824 2.240979 0.078852 4 1 0 -1.788216 1.846861 -0.107271 5 6 0 -0.506313 0.120320 0.031845 6 6 0 0.830780 -0.400986 -0.512536 7 1 0 0.777936 -0.351929 -1.610201 8 1 0 0.908362 -1.464438 -0.267227 9 6 0 2.036228 0.314761 -0.019371 10 1 0 1.997646 1.390049 0.097499 11 6 0 3.361720 -0.352586 -0.017697 12 1 0 3.757742 -0.473776 -1.035892 13 1 0 3.300711 -1.357811 0.408026 14 1 0 4.100833 0.214518 0.547026 15 6 0 -0.586452 -0.042201 1.543735 16 1 0 0.198118 0.542434 2.023157 17 1 0 -0.448728 -1.088227 1.821173 18 1 0 -1.547551 0.303954 1.921559 19 8 0 -1.432883 -0.769715 -0.620498 20 8 0 -2.767298 -0.442696 -0.249669 21 1 0 -2.979920 -1.162356 0.351941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089739 0.000000 3 H 1.771585 1.089444 0.000000 4 H 1.769145 1.088089 1.762146 0.000000 5 C 2.159012 1.522434 2.163434 2.154895 0.000000 6 C 2.730242 2.537083 2.856702 3.475083 1.534904 7 H 2.486396 2.745585 3.211471 3.698461 2.137436 8 H 3.705212 3.462320 3.850763 4.273385 2.145276 9 C 3.366773 3.101087 2.863891 4.120853 2.550479 10 H 3.124129 2.826946 2.245989 3.818817 2.808262 11 C 4.748430 4.576426 4.311266 5.600663 3.897149 12 H 4.947154 5.012279 4.831888 6.083201 4.435671 13 H 5.340793 5.078571 4.949185 6.035945 4.101197 14 H 5.393964 5.149641 4.670331 6.146019 4.636818 15 C 3.466334 2.521025 2.759431 2.781837 1.522710 16 H 3.778436 2.800171 2.596764 3.191516 2.154002 17 H 4.296033 3.466652 3.775533 3.758705 2.159999 18 H 3.757456 2.743893 3.049414 2.560202 2.165391 19 O 2.675793 2.424833 3.373638 2.690006 1.440918 20 O 3.197994 2.821158 3.811454 2.494183 2.346975 21 H 4.065834 3.575114 4.479065 3.269009 2.804719 6 7 8 9 10 6 C 0.000000 7 H 1.100031 0.000000 8 H 1.094132 1.748790 0.000000 9 C 1.486139 2.135068 2.121099 0.000000 10 H 2.222954 2.727346 3.076956 1.082308 0.000000 11 C 2.579315 3.035129 2.705078 1.484010 2.216020 12 H 2.974273 3.037090 3.113072 2.149120 2.802919 13 H 2.804194 3.383701 2.488106 2.139880 3.056982 14 H 3.492100 4.002017 3.697807 2.143233 2.450988 15 C 2.523000 3.450334 2.745326 3.073951 3.289454 16 H 2.778496 3.786471 3.126954 2.757245 2.768558 17 H 2.748752 3.717683 2.518858 3.395730 3.885570 18 H 3.475374 4.279183 3.734904 4.075635 4.132218 19 O 2.296037 2.458003 2.467563 3.684043 4.116871 20 O 3.607909 3.798417 3.815068 4.868330 5.117047 21 H 3.981010 4.316049 3.948843 5.242279 5.599614 11 12 13 14 15 11 C 0.000000 12 H 1.099201 0.000000 13 H 1.093362 1.753652 0.000000 14 H 1.089407 1.759856 1.769671 0.000000 15 C 4.257050 5.070775 4.258017 4.798956 0.000000 16 H 3.869693 4.802227 3.980661 4.185412 1.089585 17 H 4.294430 5.121988 4.015963 4.900929 1.090921 18 H 5.319089 6.123522 5.343959 5.813914 1.089168 19 O 4.850318 5.215622 4.879614 5.740544 2.435082 20 O 6.134068 6.572310 6.171769 6.945349 2.851803 21 H 6.403808 6.913487 6.283922 7.216018 2.898932 16 17 18 19 20 16 H 0.000000 17 H 1.765861 0.000000 18 H 1.764811 1.776417 0.000000 19 O 3.372063 2.651748 2.761878 0.000000 20 O 3.863924 3.175037 2.599904 1.423067 0.000000 21 H 3.974821 2.927639 2.581753 1.868991 0.961796 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.689631 1.700902 -1.418932 2 6 0 -0.778466 1.571857 -0.340514 3 1 0 -0.074113 2.241415 0.151894 4 1 0 -1.783574 1.857943 -0.037447 5 6 0 -0.506331 0.124310 0.044657 6 6 0 0.826547 -0.384682 -0.521286 7 1 0 0.768628 -0.303221 -1.616767 8 1 0 0.902030 -1.455108 -0.307712 9 6 0 2.036522 0.312723 -0.013155 10 1 0 2.001800 1.384219 0.135447 11 6 0 3.359951 -0.358265 -0.037520 12 1 0 3.750746 -0.450629 -1.060746 13 1 0 3.297884 -1.375389 0.358771 14 1 0 4.103484 0.189823 0.540032 15 6 0 -0.579769 -0.082354 1.551489 16 1 0 0.208868 0.485633 2.044072 17 1 0 -0.443939 -1.136483 1.797399 18 1 0 -1.537990 0.255359 1.943979 19 8 0 -1.438726 -0.743443 -0.629056 20 8 0 -2.770350 -0.423560 -0.242310 21 1 0 -2.982314 -1.159969 0.338917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0368337 1.0435027 1.0245402 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 408.6446334140 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 = 408.6316441923 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p15-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001950 0.000038 0.000293 Ang= 0.23 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) = -386.794702442 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0061 = 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 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 0.000008469 0.000003179 -0.000016817 2 6 -0.000066348 -0.000060956 0.000022184 3 1 -0.000031229 -0.000038907 0.000003900 4 1 -0.000037350 -0.000029175 -0.000002368 5 6 0.000196797 0.000030191 0.000080868 6 6 0.000067949 0.000069237 0.000031774 7 1 0.000007865 -0.000033490 -0.000030022 8 1 0.000009125 0.000009786 0.000013640 9 6 0.000011656 0.000003592 -0.000047118 10 1 0.000001400 -0.000067082 0.000099883 11 6 -0.000021127 0.000053721 -0.000063441 12 1 -0.000029946 -0.000048062 0.000005722 13 1 0.000003961 -0.000006766 0.000038713 14 1 -0.000002156 0.000016062 -0.000015028 15 6 -0.000061828 0.000026200 -0.000050648 16 1 0.000030667 0.000008301 -0.000022777 17 1 -0.000005738 -0.000005148 -0.000009097 18 1 0.000023463 -0.000004999 -0.000006337 19 8 0.000163776 -0.000040131 -0.000080171 20 8 -0.000283845 0.000126779 0.000037005 21 1 0.000014439 -0.000012332 0.000010137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283845 RMS 0.000062357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290943 RMS 0.000046514 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= -9.74D-06 DEPred=-1.01D-05 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 8.4853D-01 1.0112D-01 Trust test= 9.64D-01 RLast= 3.37D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00240 0.00333 0.00351 0.00661 0.00688 Eigenvalues --- 0.00824 0.00931 0.01161 0.03833 0.04212 Eigenvalues --- 0.05414 0.05546 0.05582 0.05639 0.05687 Eigenvalues --- 0.06016 0.07088 0.07209 0.07426 0.09828 Eigenvalues --- 0.13127 0.15469 0.15636 0.15908 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16079 0.16117 0.16248 0.17070 0.21973 Eigenvalues --- 0.22550 0.25908 0.28890 0.29318 0.30308 Eigenvalues --- 0.32710 0.32946 0.33002 0.33400 0.33737 Eigenvalues --- 0.33829 0.34039 0.34133 0.34161 0.34195 Eigenvalues --- 0.34279 0.34434 0.34735 0.35923 0.37277 Eigenvalues --- 0.41854 0.52808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.80181294D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95247 0.03482 0.01272 Iteration 1 RMS(Cart)= 0.00230808 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000384 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 2.05931 0.00002 -0.00004 0.00023 0.00019 2.05949 R2 2.05875 -0.00004 -0.00005 0.00011 0.00005 2.05881 R3 2.05619 0.00003 -0.00005 0.00025 0.00020 2.05639 R4 2.87698 -0.00010 -0.00006 -0.00014 -0.00020 2.87678 R5 2.90055 0.00003 0.00002 -0.00007 -0.00005 2.90049 R6 2.87751 -0.00009 -0.00006 -0.00011 -0.00017 2.87733 R7 2.72294 0.00004 -0.00003 0.00030 0.00027 2.72321 R8 2.07876 0.00003 -0.00005 0.00028 0.00023 2.07899 R9 2.06761 -0.00001 -0.00005 0.00019 0.00014 2.06775 R10 2.80840 -0.00005 -0.00003 -0.00004 -0.00007 2.80833 R11 2.04527 -0.00006 -0.00004 0.00002 -0.00002 2.04525 R12 2.80437 -0.00005 -0.00005 0.00005 -0.00001 2.80437 R13 2.07719 -0.00001 -0.00005 0.00018 0.00013 2.07732 R14 2.06616 0.00002 -0.00005 0.00027 0.00022 2.06638 R15 2.05868 0.00000 -0.00004 0.00017 0.00013 2.05881 R16 2.05902 0.00002 -0.00004 0.00023 0.00019 2.05920 R17 2.06154 0.00000 -0.00005 0.00021 0.00016 2.06170 R18 2.05823 -0.00002 -0.00006 0.00018 0.00012 2.05835 R19 2.68921 0.00029 0.00007 0.00058 0.00066 2.68986 R20 1.81753 0.00001 -0.00011 0.00050 0.00039 1.81792 A1 1.89843 0.00001 0.00001 0.00014 0.00014 1.89857 A2 1.89632 0.00001 0.00001 -0.00003 -0.00002 1.89630 A3 1.92665 0.00001 0.00001 0.00000 0.00002 1.92666 A4 1.88571 0.00003 -0.00002 0.00027 0.00024 1.88596 A5 1.93311 -0.00002 -0.00002 0.00002 -0.00001 1.93310 A6 1.92265 -0.00004 0.00002 -0.00038 -0.00036 1.92229 A7 1.95761 0.00008 0.00001 0.00062 0.00063 1.95824 A8 1.95065 0.00000 0.00002 -0.00027 -0.00025 1.95040 A9 1.91627 -0.00011 -0.00007 -0.00077 -0.00084 1.91543 A10 1.94094 -0.00005 0.00000 0.00005 0.00005 1.94099 A11 1.76177 0.00004 0.00004 0.00035 0.00039 1.76216 A12 1.92809 0.00004 0.00000 0.00006 0.00006 1.92815 A13 1.87225 -0.00002 0.00004 -0.00015 -0.00011 1.87214 A14 1.88847 -0.00001 -0.00002 0.00004 0.00003 1.88850 A15 2.01012 0.00007 0.00004 0.00014 0.00018 2.01029 A16 1.84468 0.00000 0.00002 -0.00021 -0.00018 1.84450 A17 1.92689 -0.00001 -0.00002 0.00024 0.00022 1.92711 A18 1.91367 -0.00004 -0.00005 -0.00011 -0.00016 1.91351 A19 2.07763 0.00005 -0.00001 0.00034 0.00033 2.07795 A20 2.10398 -0.00006 0.00001 -0.00030 -0.00029 2.10369 A21 2.06973 0.00001 -0.00002 0.00018 0.00016 2.06989 A22 1.95016 0.00000 -0.00003 0.00019 0.00015 1.95032 A23 1.94340 -0.00001 -0.00002 0.00002 -0.00001 1.94340 A24 1.95247 -0.00001 0.00002 -0.00016 -0.00014 1.95233 A25 1.85398 -0.00001 0.00002 -0.00014 -0.00013 1.85385 A26 1.86830 0.00002 0.00001 0.00018 0.00019 1.86849 A27 1.89085 0.00000 0.00001 -0.00008 -0.00007 1.89078 A28 1.91953 -0.00005 -0.00002 -0.00024 -0.00026 1.91927 A29 1.92645 -0.00001 0.00000 -0.00004 -0.00004 1.92641 A30 1.93579 0.00001 -0.00001 0.00017 0.00015 1.93595 A31 1.88776 0.00002 0.00000 0.00006 0.00006 1.88782 A32 1.88834 0.00002 0.00005 -0.00008 -0.00003 1.88830 A33 1.90490 0.00000 -0.00001 0.00013 0.00012 1.90502 A34 1.92097 -0.00005 0.00008 -0.00037 -0.00029 1.92068 A35 1.77047 -0.00003 0.00002 -0.00024 -0.00022 1.77024 D1 0.91721 0.00001 0.00002 -0.00302 -0.00300 0.91422 D2 3.11068 0.00000 0.00004 -0.00268 -0.00264 3.10804 D3 -1.02661 -0.00003 0.00000 -0.00333 -0.00333 -1.02993 D4 -1.18648 0.00000 0.00002 -0.00320 -0.00318 -1.18966 D5 1.00699 -0.00001 0.00004 -0.00286 -0.00282 1.00417 D6 -3.13030 -0.00004 0.00000 -0.00351 -0.00351 -3.13381 D7 3.01150 0.00000 0.00006 -0.00330 -0.00324 3.00825 D8 -1.07822 0.00000 0.00008 -0.00296 -0.00288 -1.08110 D9 1.06768 -0.00003 0.00004 -0.00361 -0.00357 1.06411 D10 -1.04510 0.00002 0.00019 0.00106 0.00125 -1.04385 D11 -3.02786 0.00003 0.00016 0.00135 0.00151 -3.02635 D12 1.10747 0.00004 0.00022 0.00136 0.00157 1.10904 D13 3.03932 0.00000 0.00016 0.00090 0.00106 3.04038 D14 1.05656 0.00001 0.00013 0.00119 0.00132 1.05788 D15 -1.09130 0.00002 0.00019 0.00120 0.00138 -1.08991 D16 0.99378 -0.00005 0.00014 0.00062 0.00076 0.99454 D17 -0.98898 -0.00004 0.00011 0.00091 0.00102 -0.98796 D18 -3.13683 -0.00002 0.00017 0.00092 0.00108 -3.13575 D19 -1.12213 -0.00007 0.00008 -0.00273 -0.00265 -1.12478 D20 3.07949 -0.00006 0.00009 -0.00263 -0.00254 3.07696 D21 0.96604 -0.00006 0.00012 -0.00288 -0.00276 0.96327 D22 1.08048 0.00000 0.00011 -0.00208 -0.00197 1.07851 D23 -1.00108 0.00000 0.00012 -0.00198 -0.00186 -1.00294 D24 -3.11453 0.00000 0.00014 -0.00223 -0.00209 -3.11662 D25 3.02189 0.00004 0.00016 -0.00159 -0.00144 3.02045 D26 0.94033 0.00005 0.00017 -0.00149 -0.00132 0.93900 D27 -1.17313 0.00005 0.00019 -0.00174 -0.00155 -1.17468 D28 -1.06474 0.00008 0.00024 0.00247 0.00271 -1.06203 D29 -3.13384 0.00001 0.00024 0.00191 0.00215 -3.13169 D30 1.09441 0.00002 0.00022 0.00164 0.00186 1.09626 D31 -0.68406 0.00002 -0.00023 0.00348 0.00325 -0.68081 D32 2.72968 0.00002 -0.00013 0.00257 0.00244 2.73212 D33 1.43924 0.00004 -0.00017 0.00358 0.00341 1.44265 D34 -1.43020 0.00003 -0.00007 0.00267 0.00259 -1.42761 D35 -2.81845 0.00001 -0.00019 0.00341 0.00322 -2.81523 D36 0.59529 0.00001 -0.00009 0.00249 0.00240 0.59769 D37 1.24441 -0.00004 0.00018 -0.00460 -0.00442 1.23998 D38 -0.82566 -0.00003 0.00019 -0.00455 -0.00436 -0.83003 D39 -2.94432 -0.00002 0.00018 -0.00436 -0.00417 -2.94850 D40 -1.62625 -0.00005 0.00028 -0.00554 -0.00526 -1.63151 D41 2.58687 -0.00004 0.00029 -0.00549 -0.00520 2.58167 D42 0.46821 -0.00003 0.00027 -0.00529 -0.00501 0.46320 D43 -1.84930 0.00001 0.00009 -0.00184 -0.00175 -1.85106 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.010347 0.001800 NO RMS Displacement 0.002308 0.001200 NO Predicted change in Energy=-1.449242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.685534 1.652213 -1.478318 2 6 0 -0.781911 1.554272 -0.397178 3 1 0 -0.084548 2.241420 0.080801 4 1 0 -1.790857 1.843730 -0.110104 5 6 0 -0.505911 0.120052 0.032152 6 6 0 0.831434 -0.400956 -0.511816 7 1 0 0.778976 -0.351398 -1.609598 8 1 0 0.908866 -1.464641 -0.267136 9 6 0 2.036770 0.314192 -0.017620 10 1 0 1.997710 1.389040 0.102974 11 6 0 3.362484 -0.352708 -0.018834 12 1 0 3.755853 -0.475111 -1.037986 13 1 0 3.302984 -1.357556 0.408294 14 1 0 4.102866 0.215358 0.543387 15 6 0 -0.586204 -0.041690 1.544025 16 1 0 0.199458 0.542082 2.022937 17 1 0 -0.449946 -1.087882 1.821886 18 1 0 -1.546712 0.306198 1.921948 19 8 0 -1.432587 -0.770264 -0.619971 20 8 0 -2.767345 -0.440965 -0.251065 21 1 0 -2.981899 -1.160494 0.350347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089837 0.000000 3 H 1.771779 1.089473 0.000000 4 H 1.769301 1.088195 1.762410 0.000000 5 C 2.159004 1.522329 2.163357 2.154620 0.000000 6 C 2.729620 2.537507 2.858736 3.475111 1.534875 7 H 2.485253 2.745526 3.213383 3.697446 2.137415 8 H 3.704572 3.462582 3.852638 4.272994 2.145325 9 C 3.366731 3.102713 2.867732 4.122956 2.550567 10 H 3.125627 2.829090 2.250077 3.821699 2.807751 11 C 4.747236 4.577743 4.315259 5.602641 3.897510 12 H 4.944220 5.012019 4.835277 6.083089 4.434190 13 H 5.341001 5.080738 4.953308 6.038558 4.102742 14 H 5.392644 5.151543 4.674757 6.149358 4.638024 15 C 3.466083 2.520647 2.757766 2.782470 1.522619 16 H 3.778146 2.800816 2.596209 3.194605 2.153806 17 H 4.295925 3.466327 3.774803 3.758320 2.159951 18 H 3.757020 2.742436 3.045132 2.559853 2.165468 19 O 2.676423 2.424146 3.373207 2.687244 1.441061 20 O 3.197105 2.818557 3.808244 2.488620 2.347133 21 H 4.065542 3.573331 4.476641 3.264346 2.805631 6 7 8 9 10 6 C 0.000000 7 H 1.100152 0.000000 8 H 1.094207 1.748824 0.000000 9 C 1.486102 2.135287 2.121007 0.000000 10 H 2.223118 2.728982 3.076696 1.082297 0.000000 11 C 2.579064 3.033982 2.705234 1.484006 2.216107 12 H 2.972302 3.033783 3.111063 2.149277 2.804980 13 H 2.805395 3.384503 2.489874 2.139963 3.056264 14 H 3.492214 4.000600 3.698780 2.143186 2.450137 15 C 2.522945 3.450359 2.745966 3.073333 3.286370 16 H 2.777353 3.785428 3.126441 2.755272 2.763568 17 H 2.749539 3.718567 2.520383 3.396078 3.883403 18 H 3.475465 4.279379 3.736017 4.074719 4.128456 19 O 2.296493 2.458825 2.467601 3.684469 4.117303 20 O 3.608435 3.798687 3.816110 4.868704 5.116641 21 H 3.982679 4.317430 3.951183 5.243771 5.599806 11 12 13 14 15 11 C 0.000000 12 H 1.099269 0.000000 13 H 1.093480 1.753718 0.000000 14 H 1.089475 1.760086 1.769779 0.000000 15 C 4.258098 5.070315 4.259950 4.801533 0.000000 16 H 3.869653 4.801237 3.980901 4.187172 1.089684 17 H 4.296900 5.122802 4.019384 4.905210 1.091004 18 H 5.319869 6.122814 5.345913 5.816048 1.089233 19 O 4.850611 5.213613 4.881380 5.741610 2.435172 20 O 6.134861 6.570580 6.174446 6.947064 2.852918 21 H 6.406248 6.913358 6.288239 7.219704 2.901026 16 17 18 19 20 16 H 0.000000 17 H 1.766049 0.000000 18 H 1.764922 1.776617 0.000000 19 O 3.372060 2.651251 2.762815 0.000000 20 O 3.865150 3.175841 2.601957 1.423414 0.000000 21 H 3.977104 2.929418 2.584740 1.869269 0.962004 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.688923 1.694209 -1.426052 2 6 0 -0.780280 1.569314 -0.347257 3 1 0 -0.078711 2.242378 0.144409 4 1 0 -1.787014 1.854082 -0.047987 5 6 0 -0.506109 0.124018 0.044450 6 6 0 0.827129 -0.386613 -0.519087 7 1 0 0.769439 -0.309278 -1.615000 8 1 0 0.902846 -1.456323 -0.301655 9 6 0 2.036820 0.312707 -0.013023 10 1 0 2.001292 1.384274 0.134789 11 6 0 3.360682 -0.357412 -0.037602 12 1 0 3.748726 -0.455127 -1.061450 13 1 0 3.300522 -1.372542 0.364379 14 1 0 4.105356 0.194374 0.535067 15 6 0 -0.579449 -0.075551 1.552151 16 1 0 0.210139 0.493916 2.041710 17 1 0 -0.444697 -1.128763 1.802902 18 1 0 -1.537143 0.265213 1.943472 19 8 0 -1.438396 -0.747163 -0.625281 20 8 0 -2.770427 -0.423777 -0.241587 21 1 0 -2.984006 -1.157666 0.342572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0385475 1.0432121 1.0243345 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 408.6304429512 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 = 408.6174541277 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p15-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002112 -0.000023 -0.000130 Ang= 0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -386.794704266 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0061 = 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 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 0.000001752 0.000014698 0.000045845 2 6 0.000004105 0.000028406 -0.000037679 3 1 -0.000026225 -0.000029888 -0.000022986 4 1 0.000069388 -0.000022703 -0.000008914 5 6 0.000038454 0.000030124 0.000058964 6 6 -0.000016269 0.000026838 -0.000050468 7 1 0.000038816 -0.000033421 0.000039781 8 1 -0.000002367 0.000034470 0.000012257 9 6 0.000007434 0.000019248 -0.000077445 10 1 -0.000022828 -0.000058191 0.000091057 11 6 0.000037098 0.000048405 -0.000035188 12 1 -0.000056490 -0.000034914 0.000049940 13 1 0.000003985 0.000037825 0.000013670 14 1 -0.000032057 -0.000027149 -0.000045890 15 6 -0.000038986 -0.000000606 0.000035384 16 1 -0.000021790 -0.000031674 -0.000027011 17 1 -0.000011255 0.000052602 -0.000010320 18 1 0.000049193 -0.000038961 -0.000026902 19 8 0.000065440 -0.000024560 -0.000026638 20 8 -0.000155263 -0.000136954 0.000140932 21 1 0.000067863 0.000146406 -0.000118390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155263 RMS 0.000054048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198550 RMS 0.000034514 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= -1.82D-06 DEPred=-1.45D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 8.4853D-01 5.6155D-02 Trust test= 1.26D+00 RLast= 1.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00269 0.00351 0.00443 0.00762 Eigenvalues --- 0.00828 0.00929 0.01206 0.03835 0.04216 Eigenvalues --- 0.05420 0.05580 0.05581 0.05669 0.05709 Eigenvalues --- 0.06191 0.07077 0.07226 0.07548 0.09852 Eigenvalues --- 0.13210 0.15385 0.15552 0.15906 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16025 Eigenvalues --- 0.16073 0.16122 0.16972 0.17752 0.21830 Eigenvalues --- 0.22597 0.25914 0.28985 0.29413 0.30409 Eigenvalues --- 0.32807 0.32987 0.33098 0.33380 0.33741 Eigenvalues --- 0.33833 0.34053 0.34129 0.34173 0.34234 Eigenvalues --- 0.34281 0.34476 0.35036 0.36924 0.38091 Eigenvalues --- 0.41398 0.59585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.26811733D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45653 -0.35150 -0.08301 -0.02202 Iteration 1 RMS(Cart)= 0.00502904 RMS(Int)= 0.00001644 Iteration 2 RMS(Cart)= 0.00001883 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05949 -0.00004 0.00018 0.00001 0.00018 2.05968 R2 2.05881 -0.00005 0.00014 -0.00008 0.00006 2.05887 R3 2.05639 -0.00007 0.00018 -0.00011 0.00008 2.05647 R4 2.87678 -0.00001 0.00001 -0.00005 -0.00004 2.87675 R5 2.90049 -0.00004 -0.00008 -0.00029 -0.00038 2.90012 R6 2.87733 -0.00003 0.00004 -0.00007 -0.00003 2.87730 R7 2.72321 0.00003 0.00020 0.00030 0.00050 2.72371 R8 2.07899 -0.00004 0.00021 0.00004 0.00025 2.07923 R9 2.06775 -0.00003 0.00017 0.00005 0.00022 2.06797 R10 2.80833 -0.00006 0.00003 -0.00025 -0.00022 2.80811 R11 2.04525 -0.00005 0.00008 -0.00015 -0.00006 2.04518 R12 2.80437 -0.00005 0.00010 -0.00015 -0.00005 2.80432 R13 2.07732 -0.00006 0.00017 -0.00010 0.00006 2.07738 R14 2.06638 -0.00003 0.00021 0.00011 0.00032 2.06670 R15 2.05881 -0.00006 0.00015 -0.00010 0.00004 2.05885 R16 2.05920 -0.00004 0.00018 0.00000 0.00018 2.05938 R17 2.06170 -0.00005 0.00017 -0.00004 0.00013 2.06183 R18 2.05835 -0.00007 0.00018 -0.00008 0.00011 2.05846 R19 2.68986 0.00009 0.00018 0.00032 0.00050 2.69036 R20 1.81792 -0.00020 0.00041 -0.00008 0.00033 1.81825 A1 1.89857 -0.00001 0.00006 -0.00005 0.00000 1.89858 A2 1.89630 0.00000 -0.00004 0.00005 0.00001 1.89632 A3 1.92666 0.00003 -0.00002 0.00026 0.00024 1.92690 A4 1.88596 0.00000 0.00017 0.00014 0.00031 1.88626 A5 1.93310 -0.00001 0.00004 -0.00004 0.00001 1.93311 A6 1.92229 -0.00001 -0.00020 -0.00036 -0.00056 1.92173 A7 1.95824 -0.00004 0.00027 -0.00001 0.00026 1.95850 A8 1.95040 0.00002 -0.00015 -0.00004 -0.00020 1.95020 A9 1.91543 0.00002 -0.00023 -0.00007 -0.00029 1.91514 A10 1.94099 0.00002 0.00001 0.00008 0.00009 1.94107 A11 1.76216 0.00000 0.00008 0.00020 0.00029 1.76245 A12 1.92815 -0.00003 0.00004 -0.00015 -0.00011 1.92804 A13 1.87214 0.00003 -0.00013 0.00015 0.00002 1.87216 A14 1.88850 0.00001 0.00005 0.00015 0.00021 1.88871 A15 2.01029 -0.00001 -0.00001 0.00007 0.00006 2.01036 A16 1.84450 -0.00001 -0.00012 -0.00029 -0.00041 1.84408 A17 1.92711 -0.00002 0.00015 -0.00008 0.00007 1.92719 A18 1.91351 0.00000 0.00004 -0.00003 0.00001 1.91352 A19 2.07795 0.00001 0.00017 0.00042 0.00059 2.07855 A20 2.10369 -0.00004 -0.00016 -0.00045 -0.00061 2.10308 A21 2.06989 0.00003 0.00012 0.00047 0.00058 2.07047 A22 1.95032 -0.00002 0.00014 0.00000 0.00014 1.95045 A23 1.94340 -0.00001 0.00004 -0.00013 -0.00009 1.94331 A24 1.95233 0.00002 -0.00011 0.00012 0.00001 1.95235 A25 1.85385 0.00000 -0.00009 -0.00027 -0.00037 1.85349 A26 1.86849 0.00002 0.00008 0.00039 0.00046 1.86895 A27 1.89078 -0.00001 -0.00005 -0.00011 -0.00017 1.89062 A28 1.91927 -0.00001 -0.00008 -0.00017 -0.00024 1.91903 A29 1.92641 0.00000 -0.00001 -0.00004 -0.00005 1.92636 A30 1.93595 0.00000 0.00009 0.00019 0.00029 1.93623 A31 1.88782 0.00000 0.00003 -0.00003 0.00000 1.88782 A32 1.88830 0.00001 -0.00011 0.00005 -0.00006 1.88824 A33 1.90502 -0.00001 0.00008 -0.00001 0.00006 1.90508 A34 1.92068 0.00004 -0.00029 0.00035 0.00006 1.92074 A35 1.77024 -0.00004 -0.00016 0.00003 -0.00013 1.77011 D1 0.91422 -0.00001 -0.00141 -0.00194 -0.00335 0.91086 D2 3.10804 0.00000 -0.00131 -0.00188 -0.00319 3.10486 D3 -1.02993 0.00000 -0.00152 -0.00214 -0.00367 -1.03360 D4 -1.18966 -0.00001 -0.00149 -0.00202 -0.00352 -1.19318 D5 1.00417 0.00001 -0.00139 -0.00196 -0.00335 1.00082 D6 -3.13381 0.00000 -0.00161 -0.00223 -0.00383 -3.13764 D7 3.00825 0.00000 -0.00160 -0.00194 -0.00354 3.00471 D8 -1.08110 0.00001 -0.00149 -0.00188 -0.00338 -1.08448 D9 1.06411 0.00001 -0.00171 -0.00215 -0.00386 1.06025 D10 -1.04385 0.00000 0.00025 -0.00322 -0.00297 -1.04682 D11 -3.02635 -0.00001 0.00043 -0.00303 -0.00260 -3.02895 D12 1.10904 -0.00001 0.00034 -0.00315 -0.00281 1.10623 D13 3.04038 -0.00001 0.00024 -0.00321 -0.00297 3.03740 D14 1.05788 -0.00002 0.00042 -0.00302 -0.00260 1.05527 D15 -1.08991 -0.00002 0.00033 -0.00315 -0.00282 -1.09273 D16 0.99454 0.00001 0.00015 -0.00319 -0.00304 0.99150 D17 -0.98796 0.00000 0.00033 -0.00299 -0.00267 -0.99063 D18 -3.13575 0.00000 0.00024 -0.00312 -0.00288 -3.13863 D19 -1.12478 0.00001 -0.00139 -0.00184 -0.00322 -1.12801 D20 3.07696 0.00001 -0.00136 -0.00168 -0.00304 3.07392 D21 0.96327 0.00002 -0.00151 -0.00176 -0.00328 0.96000 D22 1.07851 -0.00001 -0.00114 -0.00182 -0.00296 1.07555 D23 -1.00294 -0.00001 -0.00112 -0.00166 -0.00278 -1.00572 D24 -3.11662 0.00000 -0.00127 -0.00175 -0.00302 -3.11964 D25 3.02045 -0.00001 -0.00102 -0.00162 -0.00263 3.01782 D26 0.93900 -0.00001 -0.00099 -0.00146 -0.00245 0.93656 D27 -1.17468 0.00000 -0.00114 -0.00154 -0.00268 -1.17737 D28 -1.06203 -0.00003 0.00064 -0.00165 -0.00101 -1.06304 D29 -3.13169 0.00000 0.00039 -0.00172 -0.00133 -3.13302 D30 1.09626 -0.00001 0.00032 -0.00185 -0.00154 1.09473 D31 -0.68081 0.00002 0.00195 0.00696 0.00891 -0.67190 D32 2.73212 0.00001 0.00140 0.00503 0.00643 2.73855 D33 1.44265 0.00003 0.00189 0.00716 0.00905 1.45169 D34 -1.42761 0.00003 0.00134 0.00523 0.00657 -1.42105 D35 -2.81523 0.00002 0.00186 0.00673 0.00859 -2.80664 D36 0.59769 0.00001 0.00131 0.00481 0.00611 0.60380 D37 1.23998 -0.00004 -0.00241 -0.00839 -0.01080 1.22918 D38 -0.83003 -0.00002 -0.00241 -0.00796 -0.01037 -0.84039 D39 -2.94850 -0.00002 -0.00229 -0.00781 -0.01010 -2.95860 D40 -1.63151 -0.00005 -0.00296 -0.01031 -0.01327 -1.64478 D41 2.58167 -0.00003 -0.00297 -0.00987 -0.01284 2.56883 D42 0.46320 -0.00003 -0.00285 -0.00972 -0.01257 0.45063 D43 -1.85106 0.00002 -0.00156 0.00216 0.00060 -1.85045 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.023133 0.001800 NO RMS Displacement 0.005030 0.001200 NO Predicted change in Energy=-1.761301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.678532 1.653501 -1.477280 2 6 0 -0.779993 1.554253 -0.396626 3 1 0 -0.085171 2.241156 0.085466 4 1 0 -1.790562 1.842597 -0.114016 5 6 0 -0.505706 0.119710 0.032652 6 6 0 0.831908 -0.402343 -0.509084 7 1 0 0.780221 -0.355390 -1.607149 8 1 0 0.909344 -1.465648 -0.262244 9 6 0 2.036784 0.313881 -0.015675 10 1 0 1.995570 1.387959 0.110630 11 6 0 3.363530 -0.350877 -0.022402 12 1 0 3.749638 -0.479411 -1.043609 13 1 0 3.308684 -1.353302 0.411421 14 1 0 4.106991 0.221711 0.531145 15 6 0 -0.588845 -0.042243 1.544332 16 1 0 0.198522 0.538442 2.024406 17 1 0 -0.456852 -1.089106 1.822003 18 1 0 -1.548493 0.309227 1.921287 19 8 0 -1.432583 -0.769514 -0.621255 20 8 0 -2.767697 -0.439874 -0.252922 21 1 0 -2.982809 -1.159839 0.348045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089934 0.000000 3 H 1.771888 1.089507 0.000000 4 H 1.769423 1.088237 1.762669 0.000000 5 C 2.159230 1.522309 2.163370 2.154230 0.000000 6 C 2.728611 2.537545 2.860526 3.474648 1.534675 7 H 2.486054 2.747065 3.218058 3.697231 2.137352 8 H 3.704962 3.462906 3.853616 4.272698 2.145388 9 C 3.362113 3.101270 2.868328 4.122526 2.550351 10 H 3.121344 2.826431 2.249013 3.819942 2.805515 11 C 4.740512 4.575843 4.315531 5.602176 3.898136 12 H 4.934174 5.007188 4.835500 6.078625 4.430038 13 H 5.339095 5.081741 4.954253 6.040874 4.106434 14 H 5.383773 5.149664 4.674506 6.150173 4.640675 15 C 3.466082 2.520447 2.756064 2.783318 1.522602 16 H 3.778145 2.801921 2.595998 3.198457 2.153684 17 H 4.296080 3.466133 3.774169 3.757903 2.159954 18 H 3.756881 2.741058 3.040378 2.559741 2.165701 19 O 2.678128 2.424092 3.373293 2.684876 1.441324 20 O 3.200918 2.819247 3.807672 2.486716 2.347614 21 H 4.068954 3.573966 4.475715 3.263369 2.805844 6 7 8 9 10 6 C 0.000000 7 H 1.100283 0.000000 8 H 1.094323 1.748747 0.000000 9 C 1.485987 2.135337 2.121000 0.000000 10 H 2.223361 2.732600 3.076035 1.082263 0.000000 11 C 2.578492 3.030665 2.706153 1.483982 2.216430 12 H 2.967290 3.024963 3.106520 2.149379 2.809999 13 H 2.808215 3.385791 2.494650 2.140009 3.054382 14 H 3.492519 3.996592 3.701566 2.143190 2.448482 15 C 2.522841 3.450251 2.744880 3.074797 3.283318 16 H 2.775757 3.784905 3.122565 2.755280 2.759275 17 H 2.750730 3.718571 2.520389 3.400537 3.883171 18 H 3.475535 4.279542 3.736168 4.075052 4.123411 19 O 2.296805 2.457638 2.469436 3.684695 4.116136 20 O 3.608902 3.798524 3.817450 4.869031 5.114865 21 H 3.982529 4.316285 3.951560 5.244088 5.597490 11 12 13 14 15 11 C 0.000000 12 H 1.099302 0.000000 13 H 1.093648 1.753636 0.000000 14 H 1.089498 1.760433 1.769829 0.000000 15 C 4.262766 5.070601 4.265336 4.811143 0.000000 16 H 3.872672 4.801997 3.981648 4.195983 1.089777 17 H 4.306057 5.126209 4.029739 4.920693 1.091076 18 H 5.323686 6.122316 5.351248 5.824487 1.089289 19 O 4.851451 5.207491 4.887417 5.744339 2.435279 20 O 6.136204 6.565242 6.180461 6.950811 2.852302 21 H 6.408406 6.908367 6.294786 7.225473 2.900205 16 17 18 19 20 16 H 0.000000 17 H 1.766181 0.000000 18 H 1.765002 1.776759 0.000000 19 O 3.372058 2.650227 2.764351 0.000000 20 O 3.865460 3.172825 2.602843 1.423678 0.000000 21 H 3.976834 2.925408 2.586602 1.869518 0.962178 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.681237 1.686568 -1.435549 2 6 0 -0.778013 1.567097 -0.356513 3 1 0 -0.078981 2.242753 0.135290 4 1 0 -1.786426 1.852874 -0.063778 5 6 0 -0.505932 0.123890 0.044175 6 6 0 0.827647 -0.391555 -0.513596 7 1 0 0.771044 -0.323607 -1.610319 8 1 0 0.903121 -1.459572 -0.287347 9 6 0 2.036862 0.311761 -0.012297 10 1 0 1.999359 1.383357 0.134564 11 6 0 3.361621 -0.356495 -0.037819 12 1 0 3.742650 -0.466699 -1.063069 13 1 0 3.305853 -1.366821 0.377149 14 1 0 4.109287 0.203372 0.523029 15 6 0 -0.582585 -0.066513 1.552879 16 1 0 0.208671 0.502721 2.040218 17 1 0 -0.452366 -1.118831 1.810011 18 1 0 -1.539460 0.280443 1.940902 19 8 0 -1.438396 -0.750130 -0.622170 20 8 0 -2.770834 -0.423776 -0.241433 21 1 0 -2.985275 -1.154416 0.346755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0396829 1.0429137 1.0240737 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 408.6133764307 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 = 408.6003871645 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.92D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p15-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002936 0.000213 0.000125 Ang= 0.34 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) = -386.794706851 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0061 = 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 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 -0.000005205 0.000003999 0.000107430 2 6 0.000005716 0.000038636 -0.000096872 3 1 -0.000061842 -0.000027258 -0.000040254 4 1 0.000112737 0.000005546 -0.000005757 5 6 -0.000140931 -0.000005814 0.000055159 6 6 -0.000075265 -0.000050404 -0.000132688 7 1 0.000061424 -0.000018719 0.000103561 8 1 -0.000001876 0.000065548 0.000005246 9 6 0.000045701 0.000044919 -0.000073154 10 1 -0.000019696 -0.000072332 0.000068256 11 6 0.000094996 0.000029779 -0.000001564 12 1 -0.000079180 -0.000014364 0.000083874 13 1 0.000005023 0.000074619 -0.000013207 14 1 -0.000062336 -0.000068562 -0.000068581 15 6 0.000004965 0.000007110 0.000095931 16 1 -0.000062761 -0.000064598 -0.000037866 17 1 -0.000013155 0.000097429 -0.000015708 18 1 0.000080432 -0.000066524 -0.000054049 19 8 0.000022010 0.000036373 0.000035529 20 8 -0.000018720 -0.000290767 0.000209440 21 1 0.000107963 0.000275385 -0.000224725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290767 RMS 0.000087648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370471 RMS 0.000055784 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= -2.58D-06 DEPred=-1.76D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 8.4853D-01 1.1428D-01 Trust test= 1.47D+00 RLast= 3.81D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.00271 0.00351 0.00419 0.00734 Eigenvalues --- 0.00830 0.00929 0.01217 0.03838 0.04211 Eigenvalues --- 0.05416 0.05580 0.05588 0.05675 0.05718 Eigenvalues --- 0.06430 0.07074 0.07231 0.07638 0.09891 Eigenvalues --- 0.13228 0.15460 0.15630 0.15950 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16024 0.16040 Eigenvalues --- 0.16076 0.16373 0.16950 0.18252 0.21745 Eigenvalues --- 0.22904 0.26110 0.29101 0.29404 0.30610 Eigenvalues --- 0.32936 0.32988 0.33205 0.33615 0.33739 Eigenvalues --- 0.33812 0.34060 0.34130 0.34175 0.34253 Eigenvalues --- 0.34281 0.34504 0.35126 0.36905 0.39032 Eigenvalues --- 0.43314 0.67162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.33543040D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.26628 -1.35682 0.02163 0.06340 0.00551 Iteration 1 RMS(Cart)= 0.00872107 RMS(Int)= 0.00005203 Iteration 2 RMS(Cart)= 0.00006729 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05968 -0.00011 0.00017 -0.00021 -0.00004 2.05964 R2 2.05887 -0.00007 0.00001 -0.00011 -0.00010 2.05877 R3 2.05647 -0.00010 0.00003 -0.00012 -0.00009 2.05638 R4 2.87675 0.00002 -0.00007 0.00016 0.00009 2.87684 R5 2.90012 -0.00001 -0.00041 -0.00027 -0.00068 2.89943 R6 2.87730 -0.00001 -0.00007 0.00007 0.00001 2.87731 R7 2.72371 -0.00009 0.00054 -0.00026 0.00029 2.72399 R8 2.07923 -0.00011 0.00024 -0.00017 0.00007 2.07930 R9 2.06797 -0.00006 0.00021 0.00002 0.00023 2.06820 R10 2.80811 -0.00002 -0.00029 0.00001 -0.00028 2.80783 R11 2.04518 -0.00006 -0.00013 -0.00016 -0.00029 2.04489 R12 2.80432 -0.00005 -0.00011 -0.00003 -0.00014 2.80418 R13 2.07738 -0.00010 0.00001 -0.00020 -0.00020 2.07718 R14 2.06670 -0.00007 0.00032 0.00003 0.00035 2.06705 R15 2.05885 -0.00011 -0.00001 -0.00029 -0.00030 2.05855 R16 2.05938 -0.00010 0.00015 -0.00015 0.00000 2.05938 R17 2.06183 -0.00010 0.00010 -0.00014 -0.00004 2.06179 R18 2.05846 -0.00011 0.00005 -0.00016 -0.00011 2.05835 R19 2.69036 -0.00009 0.00059 -0.00086 -0.00027 2.69009 R20 1.81825 -0.00037 0.00024 -0.00035 -0.00010 1.81815 A1 1.89858 -0.00002 -0.00001 -0.00009 -0.00010 1.89848 A2 1.89632 -0.00001 0.00003 0.00003 0.00006 1.89638 A3 1.92690 0.00001 0.00032 0.00003 0.00035 1.92725 A4 1.88626 -0.00004 0.00033 -0.00028 0.00005 1.88631 A5 1.93311 0.00002 -0.00001 0.00033 0.00032 1.93343 A6 1.92173 0.00003 -0.00065 -0.00003 -0.00069 1.92105 A7 1.95850 -0.00004 0.00029 0.00019 0.00048 1.95897 A8 1.95020 0.00002 -0.00021 0.00020 -0.00001 1.95019 A9 1.91514 0.00003 -0.00041 0.00010 -0.00032 1.91482 A10 1.94107 0.00002 0.00013 -0.00012 0.00001 1.94108 A11 1.76245 -0.00003 0.00039 -0.00059 -0.00020 1.76225 A12 1.92804 -0.00002 -0.00016 0.00017 0.00001 1.92806 A13 1.87216 0.00003 0.00009 0.00023 0.00033 1.87249 A14 1.88871 0.00000 0.00023 0.00009 0.00032 1.88903 A15 2.01036 0.00002 0.00014 0.00034 0.00048 2.01084 A16 1.84408 0.00000 -0.00050 -0.00029 -0.00079 1.84329 A17 1.92719 -0.00004 0.00003 -0.00019 -0.00016 1.92703 A18 1.91352 -0.00001 -0.00004 -0.00024 -0.00028 1.91324 A19 2.07855 0.00002 0.00071 0.00059 0.00129 2.07984 A20 2.10308 -0.00005 -0.00073 -0.00068 -0.00141 2.10167 A21 2.07047 0.00003 0.00070 0.00060 0.00130 2.07177 A22 1.95045 -0.00005 0.00012 -0.00027 -0.00015 1.95030 A23 1.94331 -0.00001 -0.00014 -0.00005 -0.00018 1.94313 A24 1.95235 0.00004 0.00006 0.00034 0.00040 1.95275 A25 1.85349 0.00001 -0.00044 -0.00034 -0.00078 1.85271 A26 1.86895 0.00002 0.00057 0.00044 0.00101 1.86996 A27 1.89062 -0.00001 -0.00019 -0.00013 -0.00033 1.89029 A28 1.91903 0.00001 -0.00030 0.00014 -0.00016 1.91887 A29 1.92636 0.00001 -0.00006 -0.00003 -0.00009 1.92627 A30 1.93623 -0.00002 0.00035 0.00002 0.00037 1.93660 A31 1.88782 -0.00001 -0.00001 -0.00010 -0.00011 1.88771 A32 1.88824 0.00002 -0.00002 0.00002 0.00000 1.88824 A33 1.90508 -0.00001 0.00005 -0.00006 -0.00002 1.90507 A34 1.92074 -0.00002 0.00018 -0.00031 -0.00013 1.92061 A35 1.77011 -0.00004 -0.00009 0.00003 -0.00006 1.77005 D1 0.91086 -0.00002 -0.00395 -0.00130 -0.00525 0.90562 D2 3.10486 0.00000 -0.00370 -0.00116 -0.00487 3.09999 D3 -1.03360 0.00002 -0.00434 -0.00074 -0.00508 -1.03868 D4 -1.19318 -0.00002 -0.00414 -0.00142 -0.00557 -1.19874 D5 1.00082 0.00000 -0.00390 -0.00128 -0.00519 0.99563 D6 -3.13764 0.00002 -0.00453 -0.00086 -0.00540 3.14015 D7 3.00471 0.00000 -0.00412 -0.00126 -0.00539 2.99933 D8 -1.08448 0.00001 -0.00388 -0.00113 -0.00501 -1.08948 D9 1.06025 0.00003 -0.00451 -0.00070 -0.00522 1.05503 D10 -1.04682 0.00001 -0.00381 0.00299 -0.00082 -1.04764 D11 -3.02895 0.00000 -0.00339 0.00317 -0.00022 -3.02917 D12 1.10623 0.00000 -0.00361 0.00316 -0.00044 1.10579 D13 3.03740 0.00000 -0.00386 0.00268 -0.00118 3.03622 D14 1.05527 -0.00002 -0.00344 0.00285 -0.00059 1.05469 D15 -1.09273 -0.00002 -0.00366 0.00285 -0.00081 -1.09354 D16 0.99150 0.00002 -0.00395 0.00286 -0.00109 0.99041 D17 -0.99063 0.00000 -0.00353 0.00303 -0.00050 -0.99113 D18 -3.13863 0.00001 -0.00375 0.00302 -0.00072 -3.13936 D19 -1.12801 0.00002 -0.00373 -0.00068 -0.00441 -1.13242 D20 3.07392 0.00002 -0.00349 -0.00063 -0.00412 3.06980 D21 0.96000 0.00004 -0.00374 -0.00054 -0.00428 0.95571 D22 1.07555 0.00000 -0.00340 -0.00038 -0.00378 1.07177 D23 -1.00572 0.00000 -0.00316 -0.00033 -0.00349 -1.00920 D24 -3.11964 0.00002 -0.00341 -0.00024 -0.00365 -3.12329 D25 3.01782 -0.00003 -0.00295 -0.00106 -0.00401 3.01381 D26 0.93656 -0.00003 -0.00270 -0.00101 -0.00372 0.93284 D27 -1.17737 -0.00001 -0.00295 -0.00093 -0.00388 -1.18125 D28 -1.06304 -0.00004 -0.00104 -0.00112 -0.00216 -1.06520 D29 -3.13302 0.00000 -0.00140 -0.00107 -0.00247 -3.13549 D30 1.09473 0.00000 -0.00169 -0.00069 -0.00238 1.09235 D31 -0.67190 0.00001 0.01074 0.00769 0.01843 -0.65346 D32 2.73855 0.00001 0.00774 0.00543 0.01318 2.75173 D33 1.45169 0.00004 0.01099 0.00810 0.01909 1.47078 D34 -1.42105 0.00003 0.00799 0.00585 0.01383 -1.40721 D35 -2.80664 0.00001 0.01037 0.00750 0.01788 -2.78877 D36 0.60380 0.00001 0.00737 0.00525 0.01262 0.61642 D37 1.22918 -0.00004 -0.01304 -0.00838 -0.02142 1.20776 D38 -0.84039 -0.00001 -0.01248 -0.00774 -0.02022 -0.86061 D39 -2.95860 -0.00002 -0.01218 -0.00777 -0.01995 -2.97855 D40 -1.64478 -0.00004 -0.01603 -0.01063 -0.02665 -1.67143 D41 2.56883 -0.00001 -0.01546 -0.00998 -0.02545 2.54338 D42 0.45063 -0.00002 -0.01516 -0.01001 -0.02518 0.42545 D43 -1.85045 0.00002 0.00225 0.00054 0.00279 -1.84767 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.041687 0.001800 NO RMS Displacement 0.008721 0.001200 NO Predicted change in Energy=-2.409086D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.669081 1.654729 -1.477025 2 6 0 -0.778350 1.554402 -0.397255 3 1 0 -0.088322 2.242123 0.090405 4 1 0 -1.791442 1.840674 -0.121838 5 6 0 -0.505560 0.119902 0.033293 6 6 0 0.832794 -0.403302 -0.504467 7 1 0 0.784042 -0.357926 -1.602769 8 1 0 0.909259 -1.466582 -0.256691 9 6 0 2.037132 0.312260 -0.009234 10 1 0 1.992555 1.384094 0.132690 11 6 0 3.365188 -0.349454 -0.028713 12 1 0 3.736859 -0.486512 -1.054048 13 1 0 3.318497 -1.348547 0.414128 14 1 0 4.114912 0.228848 0.509933 15 6 0 -0.593015 -0.041514 1.544790 16 1 0 0.195924 0.535660 2.026517 17 1 0 -0.466175 -1.088905 1.822787 18 1 0 -1.551821 0.314153 1.919776 19 8 0 -1.431234 -0.769062 -0.623002 20 8 0 -2.766797 -0.440407 -0.255978 21 1 0 -2.981417 -1.159745 0.345827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089912 0.000000 3 H 1.771764 1.089454 0.000000 4 H 1.769407 1.088192 1.762619 0.000000 5 C 2.159512 1.522359 2.163601 2.153744 0.000000 6 C 2.727084 2.537693 2.863669 3.473967 1.534313 7 H 2.485591 2.747970 3.223060 3.695960 2.137310 8 H 3.704451 3.463254 3.856182 4.271992 2.145399 9 C 3.358603 3.101679 2.872604 4.123919 2.550311 10 H 3.122295 2.826262 2.251233 3.819932 2.801541 11 C 4.731774 4.574866 4.319398 5.603229 3.899593 12 H 4.916922 4.998382 4.836035 6.070167 4.421331 13 H 5.338249 5.086218 4.960255 6.047303 4.113975 14 H 5.372869 5.150155 4.679365 6.154847 4.646268 15 C 3.466178 2.520483 2.754079 2.785050 1.522605 16 H 3.778274 2.803875 2.596410 3.204390 2.153573 17 H 4.296214 3.465994 3.773549 3.757703 2.159874 18 H 3.756944 2.739545 3.034056 2.560444 2.165921 19 O 2.680484 2.423985 3.373366 2.681722 1.441476 20 O 3.206394 2.820132 3.806596 2.484479 2.347513 21 H 4.073199 3.573831 4.473024 3.261481 2.804469 6 7 8 9 10 6 C 0.000000 7 H 1.100320 0.000000 8 H 1.094443 1.748349 0.000000 9 C 1.485838 2.135120 2.120758 0.000000 10 H 2.223915 2.739882 3.074329 1.082107 0.000000 11 C 2.577259 3.023250 2.707681 1.483907 2.217061 12 H 2.956782 3.006119 3.097037 2.149127 2.819594 13 H 2.813543 3.387132 2.503669 2.139956 3.050353 14 H 3.492981 3.987795 3.706536 2.143283 2.445670 15 C 2.522553 3.450150 2.744628 3.075357 3.272851 16 H 2.773649 3.783662 3.119433 2.753949 2.744869 17 H 2.751996 3.719114 2.521644 3.403837 3.875242 18 H 3.475354 4.279752 3.736970 4.074514 4.111089 19 O 2.296443 2.456914 2.469539 3.684498 4.114544 20 O 3.608348 3.798567 3.816598 4.868790 5.111877 21 H 3.980378 4.314931 3.948993 5.242013 5.590791 11 12 13 14 15 11 C 0.000000 12 H 1.099198 0.000000 13 H 1.093835 1.753189 0.000000 14 H 1.089339 1.760881 1.769641 0.000000 15 C 4.270610 5.069496 4.276291 4.827898 0.000000 16 H 3.879643 4.803430 3.987543 4.213387 1.089778 17 H 4.319048 5.128796 4.046662 4.944331 1.091054 18 H 5.330475 6.120035 5.362047 5.840103 1.089230 19 O 4.851279 5.193729 4.896058 5.747964 2.435417 20 O 6.136869 6.552601 6.189068 6.956467 2.850825 21 H 6.409076 6.895515 6.303113 7.232773 2.896966 16 17 18 19 20 16 H 0.000000 17 H 1.766095 0.000000 18 H 1.764956 1.776685 0.000000 19 O 3.371926 2.648682 2.766517 0.000000 20 O 3.865255 3.167755 2.603734 1.423534 0.000000 21 H 3.974243 2.917683 2.587167 1.869313 0.962122 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.671527 1.668158 -1.458203 2 6 0 -0.776448 1.562317 -0.378528 3 1 0 -0.082290 2.245355 0.109850 4 1 0 -1.787492 1.850078 -0.097201 5 6 0 -0.506070 0.124712 0.043093 6 6 0 0.828399 -0.399518 -0.503254 7 1 0 0.775059 -0.348061 -1.601075 8 1 0 0.902771 -1.464343 -0.261549 9 6 0 2.036975 0.309805 -0.009372 10 1 0 1.996192 1.380982 0.138522 11 6 0 3.362965 -0.355705 -0.038153 12 1 0 3.729813 -0.488312 -1.065808 13 1 0 3.315212 -1.357036 0.399489 14 1 0 4.116712 0.217465 0.500362 15 6 0 -0.587502 -0.044615 1.554061 16 1 0 0.205212 0.527618 2.035484 17 1 0 -0.462578 -1.093864 1.825854 18 1 0 -1.543626 0.311843 1.935096 19 8 0 -1.437194 -0.757959 -0.613984 20 8 0 -2.770184 -0.427359 -0.239430 21 1 0 -2.984349 -1.149305 0.359407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0395443 1.0427641 1.0238502 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 408.6216703619 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 = 408.6086782682 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p15-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006678 0.000328 0.000021 Ang= 0.77 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) = -386.794709941 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0061 = 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 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 -0.000012813 -0.000013727 0.000096826 2 6 0.000025301 -0.000011731 -0.000097891 3 1 -0.000011830 -0.000010526 -0.000029275 4 1 0.000091890 0.000040617 0.000013306 5 6 -0.000207103 -0.000069645 0.000022708 6 6 -0.000040385 -0.000062321 -0.000175002 7 1 0.000072098 -0.000004756 0.000105298 8 1 -0.000018833 0.000059696 0.000018123 9 6 0.000054759 0.000055519 -0.000059069 10 1 -0.000031111 -0.000019120 0.000037158 11 6 0.000104363 -0.000001567 0.000009834 12 1 -0.000061509 0.000008738 0.000061702 13 1 0.000001353 0.000061454 -0.000020482 14 1 -0.000046416 -0.000062972 -0.000043804 15 6 0.000035678 0.000021340 0.000094893 16 1 -0.000075786 -0.000061060 -0.000027216 17 1 -0.000000186 0.000079949 -0.000011004 18 1 0.000048783 -0.000062373 -0.000052911 19 8 0.000072381 0.000076721 0.000075339 20 8 -0.000063453 -0.000261190 0.000170555 21 1 0.000062817 0.000236955 -0.000189088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261190 RMS 0.000082627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309413 RMS 0.000051027 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= -3.09D-06 DEPred=-2.41D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 7.23D-02 DXNew= 8.4853D-01 2.1697D-01 Trust test= 1.28D+00 RLast= 7.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00271 0.00352 0.00467 0.00729 Eigenvalues --- 0.00848 0.00925 0.01248 0.03830 0.04248 Eigenvalues --- 0.05439 0.05587 0.05598 0.05682 0.05714 Eigenvalues --- 0.06531 0.07070 0.07224 0.07700 0.09870 Eigenvalues --- 0.13274 0.15485 0.15664 0.15973 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16020 0.16070 Eigenvalues --- 0.16160 0.16356 0.17114 0.18934 0.21715 Eigenvalues --- 0.22953 0.26027 0.29079 0.29411 0.31169 Eigenvalues --- 0.32940 0.32992 0.33188 0.33715 0.33742 Eigenvalues --- 0.34058 0.34129 0.34134 0.34198 0.34297 Eigenvalues --- 0.34446 0.34729 0.35075 0.36204 0.38350 Eigenvalues --- 0.43339 0.59429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.59198811D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18159 0.34146 -0.96765 0.35289 0.09171 Iteration 1 RMS(Cart)= 0.00526508 RMS(Int)= 0.00001717 Iteration 2 RMS(Cart)= 0.00002206 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05964 -0.00010 -0.00005 -0.00014 -0.00020 2.05944 R2 2.05877 -0.00003 -0.00009 0.00002 -0.00007 2.05870 R3 2.05638 -0.00007 -0.00012 0.00001 -0.00011 2.05628 R4 2.87684 -0.00001 0.00005 -0.00016 -0.00011 2.87673 R5 2.89943 0.00004 -0.00020 -0.00006 -0.00026 2.89918 R6 2.87731 0.00001 0.00004 -0.00010 -0.00006 2.87725 R7 2.72399 -0.00010 0.00009 -0.00021 -0.00011 2.72388 R8 2.07930 -0.00011 -0.00002 -0.00014 -0.00017 2.07914 R9 2.06820 -0.00006 0.00002 0.00000 0.00002 2.06822 R10 2.80783 0.00003 -0.00015 0.00009 -0.00007 2.80776 R11 2.04489 -0.00001 -0.00014 -0.00002 -0.00015 2.04473 R12 2.80418 0.00000 -0.00010 0.00002 -0.00008 2.80410 R13 2.07718 -0.00008 -0.00013 -0.00010 -0.00023 2.07695 R14 2.06705 -0.00006 0.00006 0.00002 0.00008 2.06713 R15 2.05855 -0.00009 -0.00015 -0.00015 -0.00030 2.05825 R16 2.05938 -0.00010 -0.00006 -0.00012 -0.00018 2.05920 R17 2.06179 -0.00008 -0.00007 -0.00007 -0.00014 2.06165 R18 2.05835 -0.00008 -0.00010 -0.00007 -0.00017 2.05818 R19 2.69009 -0.00001 -0.00011 -0.00010 -0.00021 2.68988 R20 1.81815 -0.00031 -0.00019 -0.00016 -0.00035 1.81780 A1 1.89848 -0.00001 -0.00008 -0.00003 -0.00011 1.89837 A2 1.89638 -0.00001 0.00003 0.00011 0.00015 1.89653 A3 1.92725 -0.00001 0.00022 -0.00020 0.00002 1.92727 A4 1.88631 -0.00004 0.00000 -0.00013 -0.00013 1.88618 A5 1.93343 0.00000 0.00004 0.00000 0.00005 1.93347 A6 1.92105 0.00007 -0.00022 0.00024 0.00002 1.92107 A7 1.95897 -0.00011 -0.00003 -0.00034 -0.00036 1.95861 A8 1.95019 0.00004 0.00003 0.00004 0.00007 1.95025 A9 1.91482 0.00005 -0.00001 0.00001 0.00000 1.91482 A10 1.94108 0.00005 0.00008 -0.00002 0.00005 1.94114 A11 1.76225 0.00001 0.00002 0.00012 0.00014 1.76238 A12 1.92806 -0.00004 -0.00010 0.00021 0.00011 1.92817 A13 1.87249 0.00006 0.00019 0.00022 0.00041 1.87290 A14 1.88903 -0.00001 0.00012 0.00001 0.00013 1.88916 A15 2.01084 -0.00003 0.00016 -0.00004 0.00011 2.01095 A16 1.84329 0.00000 -0.00028 0.00002 -0.00026 1.84304 A17 1.92703 -0.00005 -0.00015 -0.00025 -0.00041 1.92662 A18 1.91324 0.00002 -0.00006 0.00005 -0.00001 1.91323 A19 2.07984 -0.00001 0.00038 0.00027 0.00065 2.08049 A20 2.10167 -0.00002 -0.00041 -0.00041 -0.00083 2.10084 A21 2.07177 0.00003 0.00044 0.00042 0.00085 2.07263 A22 1.95030 -0.00005 -0.00007 -0.00025 -0.00032 1.94998 A23 1.94313 0.00000 -0.00011 -0.00001 -0.00012 1.94301 A24 1.95275 0.00004 0.00020 0.00018 0.00038 1.95313 A25 1.85271 0.00001 -0.00026 -0.00013 -0.00039 1.85232 A26 1.86996 0.00001 0.00034 0.00028 0.00063 1.87059 A27 1.89029 -0.00001 -0.00011 -0.00008 -0.00019 1.89010 A28 1.91887 0.00004 -0.00005 0.00017 0.00012 1.91899 A29 1.92627 0.00001 -0.00003 -0.00006 -0.00009 1.92618 A30 1.93660 -0.00004 0.00015 -0.00015 0.00000 1.93660 A31 1.88771 -0.00002 -0.00006 -0.00002 -0.00009 1.88763 A32 1.88824 0.00001 0.00005 0.00006 0.00011 1.88835 A33 1.90507 0.00000 -0.00006 0.00000 -0.00006 1.90501 A34 1.92061 0.00007 0.00023 -0.00003 0.00020 1.92081 A35 1.77005 0.00001 0.00012 0.00012 0.00024 1.77029 D1 0.90562 -0.00001 -0.00134 0.00209 0.00075 0.90637 D2 3.09999 0.00000 -0.00124 0.00183 0.00059 3.10058 D3 -1.03868 0.00001 -0.00135 0.00213 0.00078 -1.03790 D4 -1.19874 0.00001 -0.00141 0.00226 0.00084 -1.19790 D5 0.99563 0.00002 -0.00131 0.00199 0.00068 0.99632 D6 3.14015 0.00003 -0.00142 0.00230 0.00087 3.14102 D7 2.99933 0.00002 -0.00130 0.00226 0.00096 3.00029 D8 -1.08948 0.00003 -0.00120 0.00200 0.00080 -1.08869 D9 1.05503 0.00004 -0.00131 0.00230 0.00099 1.05602 D10 -1.04764 0.00001 -0.00230 0.00068 -0.00162 -1.04925 D11 -3.02917 -0.00001 -0.00212 0.00054 -0.00158 -3.03075 D12 1.10579 -0.00002 -0.00224 0.00049 -0.00175 1.10404 D13 3.03622 0.00000 -0.00238 0.00091 -0.00147 3.03475 D14 1.05469 -0.00002 -0.00220 0.00077 -0.00143 1.05325 D15 -1.09354 -0.00003 -0.00232 0.00072 -0.00160 -1.09514 D16 0.99041 0.00003 -0.00231 0.00062 -0.00169 0.98871 D17 -0.99113 0.00000 -0.00213 0.00047 -0.00166 -0.99279 D18 -3.13936 -0.00001 -0.00225 0.00043 -0.00183 -3.14118 D19 -1.13242 0.00005 -0.00117 0.00139 0.00022 -1.13220 D20 3.06980 0.00005 -0.00104 0.00135 0.00030 3.07010 D21 0.95571 0.00007 -0.00105 0.00148 0.00043 0.95614 D22 1.07177 -0.00002 -0.00112 0.00095 -0.00017 1.07160 D23 -1.00920 -0.00003 -0.00100 0.00092 -0.00008 -1.00928 D24 -3.12329 0.00000 -0.00100 0.00105 0.00004 -3.12324 D25 3.01381 -0.00001 -0.00111 0.00120 0.00009 3.01390 D26 0.93284 -0.00001 -0.00099 0.00116 0.00018 0.93301 D27 -1.18125 0.00001 -0.00100 0.00130 0.00030 -1.18095 D28 -1.06520 -0.00005 -0.00141 0.00187 0.00046 -1.06474 D29 -3.13549 0.00005 -0.00139 0.00219 0.00080 -3.13469 D30 1.09235 0.00001 -0.00144 0.00206 0.00062 1.09297 D31 -0.65346 0.00001 0.00627 0.00513 0.01140 -0.64206 D32 2.75173 0.00000 0.00444 0.00388 0.00831 2.76004 D33 1.47078 0.00003 0.00652 0.00519 0.01171 1.48250 D34 -1.40721 0.00002 0.00468 0.00394 0.00862 -1.39859 D35 -2.78877 0.00002 0.00606 0.00510 0.01116 -2.77761 D36 0.61642 0.00001 0.00422 0.00385 0.00807 0.62449 D37 1.20776 -0.00002 -0.00728 -0.00413 -0.01140 1.19636 D38 -0.86061 0.00000 -0.00683 -0.00379 -0.01062 -0.87123 D39 -2.97855 -0.00001 -0.00675 -0.00381 -0.01056 -2.98911 D40 -1.67143 -0.00002 -0.00910 -0.00536 -0.01445 -1.68588 D41 2.54338 0.00000 -0.00865 -0.00502 -0.01367 2.52971 D42 0.42545 -0.00001 -0.00857 -0.00504 -0.01361 0.41184 D43 -1.84767 0.00001 0.00405 -0.00403 0.00002 -1.84765 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.024111 0.001800 NO RMS Displacement 0.005266 0.001200 NO Predicted change in Energy=-1.066036D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.665662 1.653506 -1.476816 2 6 0 -0.776287 1.553777 -0.397233 3 1 0 -0.086055 2.240963 0.090811 4 1 0 -1.789256 1.841366 -0.122963 5 6 0 -0.505592 0.119226 0.034261 6 6 0 0.833273 -0.404807 -0.501025 7 1 0 0.786268 -0.361316 -1.599391 8 1 0 0.909522 -1.467726 -0.251589 9 6 0 2.037093 0.311492 -0.005703 10 1 0 1.989837 1.381967 0.144725 11 6 0 3.366321 -0.347499 -0.032882 12 1 0 3.729441 -0.488767 -1.060575 13 1 0 3.325146 -1.344786 0.414662 14 1 0 4.119227 0.234300 0.497174 15 6 0 -0.595781 -0.041682 1.545619 16 1 0 0.192624 0.534981 2.028616 17 1 0 -0.470081 -1.089021 1.824037 18 1 0 -1.554983 0.314552 1.918786 19 8 0 -1.430759 -0.769092 -0.623491 20 8 0 -2.766753 -0.439000 -0.259780 21 1 0 -2.983597 -1.157542 0.341882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089809 0.000000 3 H 1.771582 1.089418 0.000000 4 H 1.769370 1.088135 1.762462 0.000000 5 C 2.159395 1.522301 2.163556 2.153666 0.000000 6 C 2.726834 2.537224 2.862783 3.473598 1.534177 7 H 2.486489 2.748517 3.223288 3.696616 2.137439 8 H 3.704656 3.463040 3.855228 4.272007 2.145385 9 C 3.357091 3.100271 2.870528 4.122526 2.550257 10 H 3.123268 2.823948 2.247244 3.816314 2.798908 11 C 4.727140 4.572615 4.316750 5.601716 3.900520 12 H 4.907088 4.991352 4.830644 6.063386 4.416313 13 H 5.337976 5.087494 4.959714 6.049605 4.118567 14 H 5.367117 5.148499 4.677202 6.154462 4.649353 15 C 3.466072 2.520465 2.754406 2.784676 1.522573 16 H 3.778333 2.803832 2.596752 3.203714 2.153558 17 H 4.295967 3.465860 3.773638 3.757420 2.159727 18 H 3.756834 2.739706 3.034848 2.560232 2.165827 19 O 2.680021 2.423891 3.373260 2.682077 1.441416 20 O 3.205361 2.819931 3.806738 2.484812 2.347536 21 H 4.072159 3.573480 4.473100 3.261285 2.804510 6 7 8 9 10 6 C 0.000000 7 H 1.100232 0.000000 8 H 1.094454 1.748115 0.000000 9 C 1.485803 2.134731 2.120730 0.000000 10 H 2.224229 2.744003 3.073256 1.082026 0.000000 11 C 2.576582 3.018413 2.708986 1.483865 2.217500 12 H 2.950921 2.994801 3.092695 2.148769 2.824644 13 H 2.816288 3.386669 2.508834 2.139869 3.048130 14 H 3.493187 3.982331 3.709413 2.143391 2.444517 15 C 2.522460 3.450118 2.743993 3.076257 3.267216 16 H 2.773575 3.783940 3.118352 2.755080 2.737957 17 H 2.751871 3.718579 2.520902 3.405188 3.870022 18 H 3.475158 4.279699 3.736419 4.075129 4.105170 19 O 2.296419 2.456394 2.470488 3.684470 4.113111 20 O 3.608262 3.797967 3.817505 4.868751 5.109275 21 H 3.980653 4.314441 3.950291 5.242729 5.587757 11 12 13 14 15 11 C 0.000000 12 H 1.099075 0.000000 13 H 1.093879 1.752868 0.000000 14 H 1.089181 1.761063 1.769430 0.000000 15 C 4.275914 5.069484 4.283785 4.838047 0.000000 16 H 3.885987 4.806270 3.993878 4.225392 1.089683 17 H 4.326197 5.130037 4.056538 4.957166 1.090980 18 H 5.335406 6.119399 5.369492 5.850135 1.089140 19 O 4.851653 5.186259 4.901818 5.750219 2.435436 20 O 6.137952 6.545554 6.195688 6.960103 2.851394 21 H 6.412338 6.890502 6.311941 7.239575 2.897549 16 17 18 19 20 16 H 0.000000 17 H 1.765904 0.000000 18 H 1.764875 1.776515 0.000000 19 O 3.371891 2.648707 2.766385 0.000000 20 O 3.865658 3.168521 2.604299 1.423421 0.000000 21 H 3.974681 2.918773 2.587397 1.869263 0.961937 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.667829 1.653706 -1.473053 2 6 0 -0.774228 1.558293 -0.392656 3 1 0 -0.079808 2.245096 0.089955 4 1 0 -1.785133 1.850066 -0.115207 5 6 0 -0.506205 0.124494 0.042986 6 6 0 0.828755 -0.405702 -0.495969 7 1 0 0.777273 -0.366100 -1.594282 8 1 0 0.902731 -1.467933 -0.242938 9 6 0 2.036878 0.308628 -0.008339 10 1 0 1.993599 1.379792 0.138337 11 6 0 3.363915 -0.354628 -0.038657 12 1 0 3.722270 -0.500810 -1.067336 13 1 0 3.321506 -1.350129 0.412729 14 1 0 4.120855 0.226748 0.486090 15 6 0 -0.590545 -0.030576 1.555292 16 1 0 0.201679 0.545379 2.032852 17 1 0 -0.466949 -1.077276 1.837040 18 1 0 -1.547054 0.330035 1.931158 19 8 0 -1.436897 -0.763326 -0.607604 20 8 0 -2.770314 -0.427708 -0.239518 21 1 0 -2.986872 -1.143351 0.365693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0408591 1.0425358 1.0237035 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 408.6314415811 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 = 408.6184488488 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p15-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004421 0.000196 0.000102 Ang= 0.51 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) = -386.794711592 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0061 = 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 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 -0.000013749 -0.000011559 0.000033247 2 6 0.000004180 0.000011716 -0.000042065 3 1 -0.000008274 0.000001954 -0.000020350 4 1 0.000048580 0.000048632 0.000006642 5 6 -0.000168797 -0.000030757 -0.000007315 6 6 -0.000031882 -0.000039536 -0.000118284 7 1 0.000043461 -0.000003728 0.000046363 8 1 -0.000008201 0.000017852 0.000015783 9 6 0.000049310 0.000036878 -0.000014804 10 1 -0.000010620 -0.000010046 0.000022520 11 6 0.000056280 -0.000016164 -0.000001925 12 1 -0.000024015 0.000011107 0.000018050 13 1 0.000001003 0.000021338 -0.000008601 14 1 -0.000011729 -0.000025663 -0.000009828 15 6 0.000032670 -0.000013769 0.000047502 16 1 -0.000041303 -0.000018664 -0.000000579 17 1 0.000001663 0.000033132 0.000002186 18 1 -0.000000567 -0.000032117 -0.000029276 19 8 0.000112581 0.000009766 0.000049067 20 8 -0.000070773 -0.000081223 0.000085571 21 1 0.000040181 0.000090851 -0.000073904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168797 RMS 0.000045069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123249 RMS 0.000029283 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.65D-06 DEPred=-1.07D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 8.4853D-01 1.1892D-01 Trust test= 1.55D+00 RLast= 3.96D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00332 0.00361 0.00399 0.00727 Eigenvalues --- 0.00851 0.00923 0.01268 0.03853 0.04353 Eigenvalues --- 0.05435 0.05583 0.05591 0.05668 0.05715 Eigenvalues --- 0.06466 0.07068 0.07217 0.07817 0.09816 Eigenvalues --- 0.13254 0.15547 0.15704 0.15978 0.15992 Eigenvalues --- 0.15999 0.16000 0.16009 0.16017 0.16052 Eigenvalues --- 0.16131 0.16314 0.16983 0.18313 0.21678 Eigenvalues --- 0.23102 0.26099 0.29136 0.29420 0.31312 Eigenvalues --- 0.32915 0.32994 0.33063 0.33684 0.33741 Eigenvalues --- 0.34057 0.34127 0.34157 0.34193 0.34271 Eigenvalues --- 0.34445 0.34666 0.35031 0.36783 0.38290 Eigenvalues --- 0.43368 0.54445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.23308384D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56340 -0.22581 -0.65513 0.21605 0.10149 Iteration 1 RMS(Cart)= 0.00618032 RMS(Int)= 0.00002537 Iteration 2 RMS(Cart)= 0.00003997 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05944 -0.00004 -0.00020 0.00003 -0.00017 2.05927 R2 2.05870 -0.00001 -0.00010 0.00002 -0.00008 2.05862 R3 2.05628 -0.00003 -0.00014 0.00003 -0.00010 2.05617 R4 2.87673 0.00005 0.00000 0.00000 0.00000 2.87673 R5 2.89918 0.00008 -0.00025 0.00017 -0.00008 2.89909 R6 2.87725 0.00002 0.00000 -0.00007 -0.00007 2.87717 R7 2.72388 -0.00009 -0.00015 -0.00010 -0.00025 2.72363 R8 2.07914 -0.00005 -0.00017 0.00000 -0.00017 2.07897 R9 2.06822 -0.00001 0.00000 0.00006 0.00007 2.06829 R10 2.80776 0.00006 -0.00006 0.00010 0.00005 2.80781 R11 2.04473 -0.00001 -0.00016 -0.00002 -0.00019 2.04455 R12 2.80410 0.00002 -0.00008 0.00005 -0.00003 2.80407 R13 2.07695 -0.00003 -0.00023 0.00000 -0.00023 2.07673 R14 2.06713 -0.00002 0.00004 0.00009 0.00013 2.06727 R15 2.05825 -0.00003 -0.00030 0.00002 -0.00028 2.05798 R16 2.05920 -0.00004 -0.00018 0.00000 -0.00017 2.05903 R17 2.06165 -0.00003 -0.00015 0.00002 -0.00013 2.06152 R18 2.05818 -0.00002 -0.00018 0.00006 -0.00012 2.05805 R19 2.68988 0.00003 -0.00044 0.00050 0.00006 2.68994 R20 1.81780 -0.00012 -0.00038 0.00005 -0.00032 1.81747 A1 1.89837 0.00000 -0.00011 -0.00003 -0.00014 1.89823 A2 1.89653 -0.00002 0.00010 0.00001 0.00011 1.89664 A3 1.92727 -0.00002 0.00005 -0.00017 -0.00012 1.92715 A4 1.88618 -0.00004 -0.00018 -0.00006 -0.00024 1.88594 A5 1.93347 0.00001 0.00013 -0.00009 0.00005 1.93352 A6 1.92107 0.00007 0.00000 0.00034 0.00033 1.92140 A7 1.95861 -0.00006 -0.00019 -0.00016 -0.00035 1.95826 A8 1.95025 0.00003 0.00012 0.00009 0.00021 1.95047 A9 1.91482 0.00004 0.00007 0.00004 0.00012 1.91494 A10 1.94114 0.00003 0.00000 0.00018 0.00018 1.94132 A11 1.76238 0.00000 -0.00012 0.00020 0.00007 1.76245 A12 1.92817 -0.00004 0.00010 -0.00035 -0.00025 1.92792 A13 1.87290 0.00002 0.00035 0.00021 0.00056 1.87346 A14 1.88916 -0.00002 0.00011 -0.00009 0.00003 1.88919 A15 2.01095 0.00003 0.00019 0.00016 0.00035 2.01131 A16 1.84304 0.00001 -0.00026 -0.00005 -0.00031 1.84272 A17 1.92662 -0.00003 -0.00033 -0.00007 -0.00039 1.92623 A18 1.91323 -0.00001 -0.00009 -0.00019 -0.00027 1.91296 A19 2.08049 0.00001 0.00058 0.00028 0.00086 2.08135 A20 2.10084 -0.00002 -0.00072 -0.00031 -0.00103 2.09982 A21 2.07263 0.00001 0.00072 0.00027 0.00099 2.07361 A22 1.94998 -0.00003 -0.00029 -0.00011 -0.00040 1.94958 A23 1.94301 0.00000 -0.00010 -0.00002 -0.00012 1.94289 A24 1.95313 0.00002 0.00036 0.00005 0.00041 1.95354 A25 1.85232 0.00001 -0.00035 -0.00005 -0.00041 1.85191 A26 1.87059 0.00001 0.00053 0.00021 0.00073 1.87132 A27 1.89010 -0.00001 -0.00016 -0.00008 -0.00024 1.88987 A28 1.91899 0.00004 0.00012 0.00016 0.00028 1.91926 A29 1.92618 0.00001 -0.00006 0.00002 -0.00004 1.92614 A30 1.93660 -0.00004 0.00002 -0.00024 -0.00022 1.93639 A31 1.88763 -0.00001 -0.00009 0.00007 -0.00003 1.88760 A32 1.88835 0.00001 0.00008 0.00005 0.00013 1.88848 A33 1.90501 0.00000 -0.00007 -0.00005 -0.00012 1.90489 A34 1.92081 0.00000 0.00008 -0.00004 0.00004 1.92084 A35 1.77029 -0.00002 0.00018 -0.00019 -0.00001 1.77028 D1 0.90637 -0.00001 0.00002 0.00268 0.00270 0.90906 D2 3.10058 0.00001 -0.00003 0.00286 0.00283 3.10341 D3 -1.03790 0.00001 0.00023 0.00250 0.00273 -1.03517 D4 -1.19790 0.00001 0.00004 0.00288 0.00292 -1.19498 D5 0.99632 0.00003 -0.00002 0.00307 0.00305 0.99937 D6 3.14102 0.00002 0.00024 0.00271 0.00296 -3.13921 D7 3.00029 0.00001 0.00018 0.00280 0.00297 3.00326 D8 -1.08869 0.00003 0.00013 0.00298 0.00311 -1.08558 D9 1.05602 0.00002 0.00039 0.00262 0.00301 1.05903 D10 -1.04925 0.00001 -0.00037 0.00257 0.00220 -1.04706 D11 -3.03075 0.00000 -0.00029 0.00256 0.00227 -3.02849 D12 1.10404 0.00000 -0.00040 0.00276 0.00235 1.10639 D13 3.03475 -0.00001 -0.00039 0.00244 0.00205 3.03680 D14 1.05325 -0.00002 -0.00031 0.00243 0.00212 1.05537 D15 -1.09514 -0.00001 -0.00042 0.00263 0.00220 -1.09294 D16 0.98871 0.00003 -0.00044 0.00266 0.00222 0.99094 D17 -0.99279 0.00002 -0.00036 0.00265 0.00229 -0.99049 D18 -3.14118 0.00002 -0.00047 0.00285 0.00238 -3.13880 D19 -1.13220 0.00004 -0.00007 0.00231 0.00224 -1.12996 D20 3.07010 0.00002 0.00000 0.00212 0.00212 3.07223 D21 0.95614 0.00004 0.00012 0.00233 0.00245 0.95859 D22 1.07160 0.00001 -0.00023 0.00231 0.00208 1.07368 D23 -1.00928 -0.00001 -0.00015 0.00211 0.00196 -1.00732 D24 -3.12324 0.00001 -0.00004 0.00232 0.00228 -3.12096 D25 3.01390 0.00000 -0.00032 0.00245 0.00212 3.01602 D26 0.93301 -0.00002 -0.00025 0.00225 0.00201 0.93502 D27 -1.18095 0.00000 -0.00013 0.00246 0.00233 -1.17862 D28 -1.06474 -0.00003 -0.00043 0.00021 -0.00022 -1.06496 D29 -3.13469 0.00002 -0.00018 0.00028 0.00010 -3.13460 D30 1.09297 0.00000 -0.00015 0.00011 -0.00004 1.09292 D31 -0.64206 0.00001 0.00949 0.00507 0.01456 -0.62750 D32 2.76004 0.00000 0.00684 0.00397 0.01081 2.77085 D33 1.48250 0.00003 0.00983 0.00542 0.01525 1.49775 D34 -1.39859 0.00003 0.00718 0.00431 0.01149 -1.38710 D35 -2.77761 0.00001 0.00927 0.00522 0.01448 -2.76312 D36 0.62449 0.00001 0.00662 0.00411 0.01073 0.63522 D37 1.19636 0.00000 -0.00978 -0.00299 -0.01277 1.18359 D38 -0.87123 0.00001 -0.00907 -0.00285 -0.01192 -0.88315 D39 -2.98911 0.00000 -0.00905 -0.00277 -0.01182 -3.00093 D40 -1.68588 0.00000 -0.01239 -0.00410 -0.01649 -1.70238 D41 2.52971 0.00001 -0.01169 -0.00395 -0.01564 2.51407 D42 0.41184 0.00000 -0.01167 -0.00388 -0.01554 0.39629 D43 -1.84765 0.00001 0.00094 0.00038 0.00132 -1.84633 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.039382 0.001800 NO RMS Displacement 0.006179 0.001200 NO Predicted change in Energy=-1.056256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.665526 1.650975 -1.478618 2 6 0 -0.775402 1.553263 -0.398865 3 1 0 -0.084040 2.240592 0.087280 4 1 0 -1.787682 1.842658 -0.124168 5 6 0 -0.505702 0.119172 0.034772 6 6 0 0.834055 -0.405219 -0.497798 7 1 0 0.790260 -0.360929 -1.596176 8 1 0 0.909029 -1.468468 -0.249221 9 6 0 2.037492 0.309415 0.000923 10 1 0 1.987711 1.377582 0.165565 11 6 0 3.367719 -0.346973 -0.037289 12 1 0 3.721411 -0.488866 -1.068051 13 1 0 3.332260 -1.344057 0.411370 14 1 0 4.124222 0.236261 0.485718 15 6 0 -0.598659 -0.040305 1.546076 16 1 0 0.187368 0.538397 2.030301 17 1 0 -0.471444 -1.087039 1.825805 18 1 0 -1.559463 0.314144 1.916618 19 8 0 -1.429686 -0.769813 -0.623452 20 8 0 -2.766329 -0.439397 -0.262299 21 1 0 -2.983648 -1.156500 0.340635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089719 0.000000 3 H 1.771387 1.089377 0.000000 4 H 1.769325 1.088080 1.762232 0.000000 5 C 2.159240 1.522300 2.163557 2.153866 0.000000 6 C 2.727396 2.536887 2.861037 3.473623 1.534134 7 H 2.486140 2.747541 3.219679 3.697078 2.137757 8 H 3.704264 3.462739 3.854419 4.272171 2.145394 9 C 3.360824 3.101510 2.870157 4.122917 2.550524 10 H 3.133328 2.825639 2.245677 3.814948 2.796034 11 C 4.726128 4.572426 4.315744 5.601802 3.902034 12 H 4.898235 4.983917 4.823504 6.056156 4.410716 13 H 5.340840 5.091545 4.962443 6.054400 4.124660 14 H 5.366724 5.150078 4.678201 6.156548 4.653306 15 C 3.466074 2.520613 2.755977 2.783709 1.522535 16 H 3.778594 2.803164 2.597395 3.200571 2.153656 17 H 4.295766 3.465941 3.774345 3.757393 2.159611 18 H 3.756843 2.740736 3.038841 2.559931 2.165588 19 O 2.678706 2.423883 3.373195 2.683738 1.441284 20 O 3.203508 2.820130 3.807785 2.486886 2.347485 21 H 4.070047 3.572957 4.473494 3.262104 2.803766 6 7 8 9 10 6 C 0.000000 7 H 1.100142 0.000000 8 H 1.094491 1.747866 0.000000 9 C 1.485828 2.134402 2.120582 0.000000 10 H 2.224714 2.749552 3.071742 1.081927 0.000000 11 C 2.575832 3.012244 2.710686 1.483849 2.218031 12 H 2.944318 2.981095 3.088623 2.148381 2.830398 13 H 2.819403 3.385047 2.514738 2.139827 3.045578 14 H 3.493423 3.975704 3.712641 2.143553 2.443316 15 C 2.522549 3.450455 2.745153 3.075564 3.256612 16 H 2.774870 3.784653 3.121623 2.755680 2.724464 17 H 2.751062 3.718748 2.521295 3.402211 3.857227 18 H 3.475029 4.279795 3.736579 4.075292 4.096283 19 O 2.296354 2.457954 2.469364 3.684549 4.112475 20 O 3.608240 3.799304 3.816729 4.868953 5.107384 21 H 3.980232 4.315849 3.949454 5.241770 5.582707 11 12 13 14 15 11 C 0.000000 12 H 1.098956 0.000000 13 H 1.093950 1.752563 0.000000 14 H 1.089034 1.761325 1.769218 0.000000 15 C 4.281733 5.069307 4.294118 4.848345 0.000000 16 H 3.895310 4.810875 4.006859 4.239793 1.089591 17 H 4.331049 5.129547 4.066307 4.966599 1.090910 18 H 5.341531 6.118882 5.379997 5.861555 1.089074 19 O 4.851544 5.177876 4.906806 5.752247 2.435085 20 O 6.138869 6.537771 6.202018 6.963888 2.851015 21 H 6.413892 6.883890 6.319088 7.244491 2.896058 16 17 18 19 20 16 H 0.000000 17 H 1.765756 0.000000 18 H 1.764832 1.776330 0.000000 19 O 3.371748 2.649098 2.764735 0.000000 20 O 3.864767 3.169561 2.602312 1.423454 0.000000 21 H 3.972781 2.919199 2.583567 1.869167 0.961766 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.667895 1.635592 -1.492439 2 6 0 -0.773607 1.553662 -0.410959 3 1 0 -0.078135 2.245701 0.062477 4 1 0 -1.783850 1.850118 -0.136292 5 6 0 -0.506520 0.125077 0.042037 6 6 0 0.829409 -0.411059 -0.488452 7 1 0 0.781211 -0.382330 -1.587162 8 1 0 0.902146 -1.470877 -0.225004 9 6 0 2.037084 0.306860 -0.004927 10 1 0 1.991262 1.377421 0.144625 11 6 0 3.365120 -0.354165 -0.039185 12 1 0 3.714113 -0.511877 -1.069251 13 1 0 3.328456 -1.344620 0.423828 14 1 0 4.125566 0.234113 0.472330 15 6 0 -0.593720 -0.012498 1.555834 16 1 0 0.196074 0.570602 2.028517 17 1 0 -0.468563 -1.055522 1.849982 18 1 0 -1.551892 0.350213 1.925195 19 8 0 -1.435941 -0.770328 -0.599623 20 8 0 -2.770060 -0.430605 -0.237770 21 1 0 -2.987085 -1.138337 0.376241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0411659 1.0422944 1.0234405 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 408.6311836045 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 = 408.6181887246 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.89D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p15-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005370 0.000194 -0.000032 Ang= 0.62 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) = -386.794713169 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0061 = 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 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 -0.000012006 -0.000011114 -0.000016587 2 6 0.000003069 0.000010905 0.000014041 3 1 0.000021508 0.000013375 -0.000008711 4 1 -0.000003971 0.000035385 0.000001516 5 6 -0.000082328 -0.000012594 -0.000021458 6 6 -0.000022738 0.000013971 -0.000032576 7 1 0.000015730 -0.000014294 -0.000010698 8 1 -0.000013080 -0.000021760 0.000014341 9 6 0.000008407 0.000009413 0.000000596 10 1 -0.000000046 0.000019748 0.000011640 11 6 0.000001354 -0.000022761 -0.000014525 12 1 0.000014444 0.000013670 -0.000015314 13 1 -0.000000198 -0.000011577 -0.000000731 14 1 0.000015769 0.000007565 0.000016779 15 6 0.000044618 -0.000019200 0.000017272 16 1 -0.000017272 0.000009987 0.000030706 17 1 0.000011985 -0.000010590 0.000011645 18 1 -0.000022446 0.000007661 -0.000003079 19 8 0.000049859 -0.000031351 0.000015794 20 8 -0.000004007 0.000055801 -0.000038939 21 1 -0.000008651 -0.000042243 0.000028290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082328 RMS 0.000022607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055998 RMS 0.000017885 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= -1.58D-06 DEPred=-1.06D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-02 DXNew= 8.4853D-01 1.4678D-01 Trust test= 1.49D+00 RLast= 4.89D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00254 0.00347 0.00375 0.00746 Eigenvalues --- 0.00839 0.00923 0.01318 0.03841 0.04328 Eigenvalues --- 0.05454 0.05555 0.05592 0.05667 0.05756 Eigenvalues --- 0.06447 0.07067 0.07244 0.07816 0.09832 Eigenvalues --- 0.13239 0.15409 0.15594 0.15836 0.15992 Eigenvalues --- 0.16000 0.16007 0.16007 0.16036 0.16055 Eigenvalues --- 0.16170 0.16258 0.17045 0.17786 0.21699 Eigenvalues --- 0.23240 0.25799 0.29166 0.29443 0.31263 Eigenvalues --- 0.32923 0.32994 0.33105 0.33674 0.33747 Eigenvalues --- 0.34057 0.34132 0.34168 0.34209 0.34299 Eigenvalues --- 0.34467 0.34643 0.35207 0.36653 0.38258 Eigenvalues --- 0.43343 0.57510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.14295629D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.75879 -0.64574 -0.43579 0.27458 0.04816 Iteration 1 RMS(Cart)= 0.00539859 RMS(Int)= 0.00001632 Iteration 2 RMS(Cart)= 0.00002416 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05927 0.00001 -0.00015 0.00008 -0.00007 2.05920 R2 2.05862 0.00002 -0.00004 0.00003 0.00000 2.05862 R3 2.05617 0.00001 -0.00007 0.00004 -0.00003 2.05615 R4 2.87673 0.00005 -0.00004 0.00015 0.00011 2.87684 R5 2.89909 0.00003 0.00015 -0.00011 0.00004 2.89913 R6 2.87717 0.00006 -0.00006 0.00019 0.00013 2.87730 R7 2.72363 -0.00001 -0.00032 0.00012 -0.00020 2.72343 R8 2.07897 0.00001 -0.00018 0.00010 -0.00009 2.07888 R9 2.06829 0.00002 -0.00003 0.00013 0.00010 2.06839 R10 2.80781 0.00004 0.00013 0.00000 0.00013 2.80794 R11 2.04455 0.00002 -0.00006 0.00001 -0.00005 2.04450 R12 2.80407 0.00003 0.00002 0.00004 0.00006 2.80413 R13 2.07673 0.00002 -0.00014 0.00004 -0.00010 2.07663 R14 2.06727 0.00001 -0.00002 0.00010 0.00008 2.06734 R15 2.05798 0.00002 -0.00015 0.00006 -0.00009 2.05789 R16 2.05903 0.00001 -0.00016 0.00006 -0.00010 2.05893 R17 2.06152 0.00002 -0.00011 0.00006 -0.00005 2.06147 R18 2.05805 0.00002 -0.00008 0.00005 -0.00003 2.05802 R19 2.68994 0.00001 0.00009 0.00012 0.00021 2.69015 R20 1.81747 0.00005 -0.00027 0.00015 -0.00011 1.81736 A1 1.89823 0.00000 -0.00009 -0.00006 -0.00015 1.89808 A2 1.89664 -0.00001 0.00008 -0.00011 -0.00002 1.89662 A3 1.92715 -0.00002 -0.00022 -0.00013 -0.00035 1.92680 A4 1.88594 -0.00002 -0.00023 0.00008 -0.00014 1.88580 A5 1.93352 0.00000 -0.00006 0.00006 0.00000 1.93352 A6 1.92140 0.00005 0.00050 0.00016 0.00066 1.92206 A7 1.95826 -0.00003 -0.00048 -0.00004 -0.00052 1.95774 A8 1.95047 0.00001 0.00018 0.00016 0.00034 1.95080 A9 1.91494 0.00002 0.00020 0.00003 0.00024 1.91518 A10 1.94132 0.00002 0.00014 0.00007 0.00020 1.94152 A11 1.76245 -0.00002 0.00012 -0.00042 -0.00029 1.76216 A12 1.92792 -0.00001 -0.00018 0.00015 -0.00002 1.92789 A13 1.87346 0.00001 0.00037 0.00012 0.00048 1.87394 A14 1.88919 -0.00001 -0.00008 -0.00007 -0.00015 1.88903 A15 2.01131 0.00001 0.00012 0.00013 0.00025 2.01155 A16 1.84272 0.00000 0.00001 -0.00022 -0.00021 1.84252 A17 1.92623 -0.00001 -0.00030 0.00009 -0.00021 1.92602 A18 1.91296 0.00000 -0.00012 -0.00008 -0.00019 1.91276 A19 2.08135 0.00001 0.00028 0.00030 0.00058 2.08193 A20 2.09982 0.00000 -0.00039 -0.00017 -0.00056 2.09926 A21 2.07361 -0.00001 0.00040 0.00010 0.00050 2.07411 A22 1.94958 0.00000 -0.00030 0.00008 -0.00022 1.94936 A23 1.94289 0.00000 -0.00004 0.00001 -0.00003 1.94286 A24 1.95354 0.00000 0.00023 -0.00005 0.00018 1.95372 A25 1.85191 0.00000 -0.00008 -0.00003 -0.00012 1.85179 A26 1.87132 -0.00001 0.00028 0.00005 0.00033 1.87166 A27 1.88987 0.00000 -0.00009 -0.00006 -0.00015 1.88972 A28 1.91926 0.00005 0.00029 0.00029 0.00058 1.91984 A29 1.92614 0.00001 -0.00001 0.00007 0.00006 1.92620 A30 1.93639 -0.00003 -0.00030 -0.00017 -0.00046 1.93592 A31 1.88760 -0.00002 0.00001 -0.00003 -0.00003 1.88757 A32 1.88848 -0.00001 0.00012 -0.00021 -0.00009 1.88839 A33 1.90489 0.00001 -0.00009 0.00003 -0.00006 1.90483 A34 1.92084 0.00001 0.00009 -0.00007 0.00002 1.92087 A35 1.77028 -0.00001 0.00004 -0.00025 -0.00021 1.77006 D1 0.90906 0.00000 0.00399 0.00139 0.00537 0.91444 D2 3.10341 0.00001 0.00394 0.00157 0.00551 3.10891 D3 -1.03517 0.00002 0.00398 0.00190 0.00587 -1.02930 D4 -1.19498 0.00001 0.00428 0.00151 0.00579 -1.18919 D5 0.99937 0.00002 0.00423 0.00169 0.00592 1.00529 D6 -3.13921 0.00003 0.00427 0.00202 0.00629 -3.13292 D7 3.00326 0.00000 0.00427 0.00127 0.00554 3.00880 D8 -1.08558 0.00001 0.00422 0.00145 0.00568 -1.07990 D9 1.05903 0.00002 0.00427 0.00178 0.00604 1.06507 D10 -1.04706 0.00000 0.00189 0.00136 0.00325 -1.04381 D11 -3.02849 0.00000 0.00174 0.00159 0.00332 -3.02516 D12 1.10639 0.00001 0.00187 0.00165 0.00352 1.10991 D13 3.03680 0.00000 0.00191 0.00113 0.00304 3.03984 D14 1.05537 0.00000 0.00176 0.00136 0.00312 1.05848 D15 -1.09294 0.00000 0.00189 0.00142 0.00331 -1.08962 D16 0.99094 0.00001 0.00199 0.00115 0.00314 0.99408 D17 -0.99049 0.00001 0.00184 0.00138 0.00322 -0.98728 D18 -3.13880 0.00001 0.00197 0.00144 0.00341 -3.13539 D19 -1.12996 0.00003 0.00330 0.00127 0.00458 -1.12538 D20 3.07223 0.00001 0.00312 0.00108 0.00421 3.07643 D21 0.95859 0.00002 0.00345 0.00110 0.00455 0.96314 D22 1.07368 0.00001 0.00292 0.00139 0.00431 1.07799 D23 -1.00732 0.00000 0.00274 0.00120 0.00394 -1.00338 D24 -3.12096 0.00001 0.00306 0.00122 0.00428 -3.11668 D25 3.01602 0.00000 0.00304 0.00101 0.00406 3.02008 D26 0.93502 -0.00001 0.00286 0.00082 0.00369 0.93871 D27 -1.17862 -0.00001 0.00318 0.00084 0.00403 -1.17459 D28 -1.06496 0.00000 0.00063 0.00155 0.00218 -1.06278 D29 -3.13460 0.00002 0.00102 0.00180 0.00283 -3.13177 D30 1.09292 0.00001 0.00088 0.00188 0.00276 1.09568 D31 -0.62750 0.00001 0.00596 0.00459 0.01055 -0.61695 D32 2.77085 0.00001 0.00458 0.00360 0.00817 2.77902 D33 1.49775 0.00002 0.00630 0.00491 0.01121 1.50895 D34 -1.38710 0.00002 0.00491 0.00392 0.00883 -1.37826 D35 -2.76312 0.00001 0.00607 0.00466 0.01073 -2.75240 D36 0.63522 0.00001 0.00469 0.00366 0.00835 0.64357 D37 1.18359 0.00002 -0.00355 -0.00147 -0.00501 1.17857 D38 -0.88315 0.00001 -0.00322 -0.00148 -0.00470 -0.88785 D39 -3.00093 0.00001 -0.00324 -0.00138 -0.00462 -3.00555 D40 -1.70238 0.00001 -0.00491 -0.00249 -0.00739 -1.70977 D41 2.51407 0.00001 -0.00458 -0.00250 -0.00708 2.50699 D42 0.39629 0.00001 -0.00460 -0.00240 -0.00700 0.38930 D43 -1.84633 -0.00001 0.00007 -0.00220 -0.00213 -1.84846 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.031745 0.001800 NO RMS Displacement 0.005398 0.001200 NO Predicted change in Energy=-5.751282D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.669836 1.646724 -1.481059 2 6 0 -0.775298 1.552386 -0.400603 3 1 0 -0.080592 2.239934 0.080434 4 1 0 -1.785789 1.844680 -0.122467 5 6 0 -0.505802 0.118995 0.035672 6 6 0 0.834557 -0.405489 -0.495351 7 1 0 0.793156 -0.359842 -1.593720 8 1 0 0.908273 -1.469190 -0.248109 9 6 0 2.037873 0.307286 0.006522 10 1 0 1.986444 1.373562 0.182364 11 6 0 3.368899 -0.346979 -0.040466 12 1 0 3.717716 -0.484291 -1.073454 13 1 0 3.336922 -1.345981 0.404269 14 1 0 4.127018 0.235025 0.481475 15 6 0 -0.599984 -0.038493 1.547177 16 1 0 0.182442 0.544449 2.032027 17 1 0 -0.468609 -1.084182 1.828792 18 1 0 -1.563034 0.312177 1.915429 19 8 0 -1.428560 -0.771449 -0.622071 20 8 0 -2.766041 -0.439112 -0.265377 21 1 0 -2.985808 -1.155316 0.337642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089682 0.000000 3 H 1.771262 1.089374 0.000000 4 H 1.769268 1.088066 1.762128 0.000000 5 C 2.159013 1.522358 2.163606 2.154382 0.000000 6 C 2.728809 2.536510 2.857846 3.473977 1.534155 7 H 2.485829 2.745941 3.213263 3.698035 2.138105 8 H 3.703987 3.462310 3.852713 4.272645 2.145338 9 C 3.367296 3.103217 2.868533 4.123180 2.550802 10 H 3.146016 2.828259 2.243574 3.813741 2.794056 11 C 4.728799 4.572926 4.313435 5.601866 3.903363 12 H 4.894690 4.978751 4.814562 6.051203 4.408200 13 H 5.344611 5.094969 4.964177 6.058048 4.128989 14 H 5.371615 5.152301 4.678084 6.157680 4.655666 15 C 3.466273 2.521007 2.759045 2.782119 1.522603 16 H 3.779308 2.801945 2.598571 3.194743 2.154096 17 H 4.295748 3.466374 3.775852 3.757739 2.159698 18 H 3.756987 2.742745 3.046488 2.559533 2.165305 19 O 2.676020 2.424048 3.373271 2.687256 1.441179 20 O 3.197291 2.819114 3.809004 2.489381 2.347507 21 H 4.064829 3.572536 4.475954 3.263698 2.804547 6 7 8 9 10 6 C 0.000000 7 H 1.100097 0.000000 8 H 1.094543 1.747734 0.000000 9 C 1.485899 2.134281 2.120543 0.000000 10 H 2.225121 2.753743 3.070668 1.081901 0.000000 11 C 2.575506 3.007859 2.712407 1.483880 2.218354 12 H 2.941602 2.973082 3.089367 2.148212 2.833020 13 H 2.820580 3.381594 2.517760 2.139866 3.044495 14 H 3.493529 3.971767 3.714426 2.143671 2.442906 15 C 2.522798 3.450991 2.746778 3.074325 3.247495 16 H 2.777638 3.786391 3.127395 2.757089 2.713504 17 H 2.749637 3.718912 2.521419 3.396955 3.844284 18 H 3.474959 4.279879 3.736513 4.075596 4.090091 19 O 2.296015 2.459582 2.467282 3.684421 4.112231 20 O 3.608091 3.799824 3.816012 4.869151 5.106111 21 H 3.981370 4.317813 3.950379 5.242731 5.580559 11 12 13 14 15 11 C 0.000000 12 H 1.098905 0.000000 13 H 1.093992 1.752478 0.000000 14 H 1.088988 1.761462 1.769122 0.000000 15 C 4.285768 5.070402 4.302906 4.853357 0.000000 16 H 3.904277 4.816688 4.021700 4.249662 1.089538 17 H 4.331751 5.129154 4.071839 4.967429 1.090886 18 H 5.346398 6.119976 5.389125 5.868463 1.089056 19 O 4.851191 5.174009 4.908491 5.752847 2.435035 20 O 6.139753 6.534075 6.206207 6.966097 2.852656 21 H 6.417062 6.883220 6.325956 7.248864 2.898694 16 17 18 19 20 16 H 0.000000 17 H 1.765676 0.000000 18 H 1.764719 1.776257 0.000000 19 O 3.372114 2.650667 2.762469 0.000000 20 O 3.865102 3.174878 2.601457 1.423563 0.000000 21 H 3.974664 2.926582 2.582099 1.869070 0.961706 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.672950 1.616385 -1.511215 2 6 0 -0.774060 1.548671 -0.428349 3 1 0 -0.075317 2.245634 0.032886 4 1 0 -1.782502 1.850667 -0.153160 5 6 0 -0.506843 0.125516 0.041543 6 6 0 0.829711 -0.415738 -0.482193 7 1 0 0.783742 -0.396698 -1.581164 8 1 0 0.901410 -1.473327 -0.209451 9 6 0 2.037218 0.305429 -0.002883 10 1 0 1.989624 1.375815 0.147173 11 6 0 3.366135 -0.353767 -0.039535 12 1 0 3.710130 -0.517209 -1.070333 13 1 0 3.333175 -1.341556 0.429511 14 1 0 4.128158 0.238489 0.464894 15 6 0 -0.595011 0.005123 1.556815 16 1 0 0.191165 0.597341 2.024040 17 1 0 -0.465454 -1.033795 1.863240 18 1 0 -1.555458 0.367527 1.920473 19 8 0 -1.434976 -0.777897 -0.590447 20 8 0 -2.769952 -0.432981 -0.236323 21 1 0 -2.989206 -1.133645 0.384867 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0407730 1.0420302 1.0232019 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 408.6127662749 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 = 408.5997717048 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p15-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.005172 0.000063 -0.000082 Ang= 0.59 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) = -386.794714591 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0061 = 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 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 -0.000004402 -0.000009128 -0.000032482 2 6 -0.000008395 0.000001260 0.000053048 3 1 0.000022836 0.000002471 0.000001648 4 1 -0.000025601 0.000008536 -0.000004713 5 6 0.000035531 0.000006899 -0.000053506 6 6 0.000017959 0.000061468 0.000052333 7 1 -0.000005776 -0.000021161 -0.000032590 8 1 -0.000007427 -0.000033838 0.000007104 9 6 -0.000020229 -0.000025997 0.000006713 10 1 0.000008206 0.000017920 0.000003870 11 6 -0.000034083 -0.000009811 -0.000016152 12 1 0.000031543 0.000010959 -0.000024792 13 1 -0.000002700 -0.000020577 -0.000002785 14 1 0.000019516 0.000018790 0.000021254 15 6 0.000005106 -0.000028231 -0.000041364 16 1 0.000004130 0.000026912 0.000022073 17 1 0.000007754 -0.000020288 0.000003721 18 1 -0.000035582 0.000025709 0.000013787 19 8 -0.000032102 -0.000010904 0.000016164 20 8 0.000054205 0.000074288 -0.000059300 21 1 -0.000030489 -0.000075275 0.000065972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075275 RMS 0.000029877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103971 RMS 0.000017604 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= -1.42D-06 DEPred=-5.75D-07 R= 2.47D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 8.4853D-01 1.1113D-01 Trust test= 2.47D+00 RLast= 3.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00150 0.00347 0.00378 0.00738 Eigenvalues --- 0.00792 0.00920 0.01346 0.03837 0.04352 Eigenvalues --- 0.05455 0.05552 0.05596 0.05668 0.05751 Eigenvalues --- 0.06794 0.07065 0.07288 0.07830 0.09878 Eigenvalues --- 0.13315 0.15408 0.15674 0.15843 0.15998 Eigenvalues --- 0.16003 0.16008 0.16015 0.16049 0.16066 Eigenvalues --- 0.16123 0.16377 0.17108 0.17870 0.21726 Eigenvalues --- 0.23270 0.26330 0.29242 0.29448 0.31159 Eigenvalues --- 0.32956 0.32994 0.33179 0.33702 0.33755 Eigenvalues --- 0.34059 0.34130 0.34159 0.34210 0.34303 Eigenvalues --- 0.34513 0.34745 0.35705 0.35998 0.38512 Eigenvalues --- 0.43859 0.61286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.88801194D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39604 -0.04836 -0.62070 0.11684 0.15618 Iteration 1 RMS(Cart)= 0.00422393 RMS(Int)= 0.00001015 Iteration 2 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 0.00003 -0.00003 0.00004 0.00002 2.05922 R2 2.05862 0.00002 0.00001 0.00003 0.00003 2.05865 R3 2.05615 0.00003 0.00000 0.00004 0.00003 2.05618 R4 2.87684 0.00000 0.00006 -0.00004 0.00002 2.87685 R5 2.89913 0.00000 0.00016 -0.00011 0.00005 2.89919 R6 2.87730 0.00000 0.00004 -0.00001 0.00003 2.87733 R7 2.72343 0.00000 -0.00018 0.00005 -0.00013 2.72330 R8 2.07888 0.00003 -0.00006 0.00007 0.00001 2.07889 R9 2.06839 0.00003 0.00002 0.00010 0.00012 2.06851 R10 2.80794 -0.00001 0.00013 -0.00009 0.00004 2.80798 R11 2.04450 0.00002 0.00000 0.00002 0.00003 2.04452 R12 2.80413 0.00001 0.00006 0.00000 0.00006 2.80418 R13 2.07663 0.00003 -0.00002 0.00004 0.00002 2.07665 R14 2.06734 0.00002 0.00000 0.00005 0.00005 2.06739 R15 2.05789 0.00003 0.00000 0.00003 0.00003 2.05792 R16 2.05893 0.00003 -0.00005 0.00004 -0.00001 2.05892 R17 2.06147 0.00002 -0.00002 0.00002 0.00000 2.06148 R18 2.05802 0.00004 0.00001 0.00008 0.00009 2.05811 R19 2.69015 -0.00002 0.00020 -0.00014 0.00006 2.69021 R20 1.81736 0.00010 -0.00004 0.00011 0.00006 1.81742 A1 1.89808 0.00001 -0.00006 -0.00001 -0.00007 1.89801 A2 1.89662 0.00000 -0.00002 -0.00004 -0.00006 1.89655 A3 1.92680 -0.00002 -0.00024 -0.00011 -0.00035 1.92645 A4 1.88580 0.00001 -0.00011 0.00016 0.00005 1.88585 A5 1.93352 -0.00001 -0.00005 -0.00004 -0.00009 1.93343 A6 1.92206 0.00001 0.00048 0.00004 0.00052 1.92258 A7 1.95774 0.00000 -0.00030 0.00004 -0.00026 1.95748 A8 1.95080 -0.00001 0.00019 -0.00012 0.00007 1.95088 A9 1.91518 0.00001 0.00018 0.00000 0.00019 1.91536 A10 1.94152 0.00001 0.00013 0.00012 0.00025 1.94177 A11 1.76216 0.00001 -0.00010 0.00013 0.00004 1.76220 A12 1.92789 -0.00002 -0.00013 -0.00017 -0.00030 1.92759 A13 1.87394 -0.00001 0.00022 0.00001 0.00023 1.87417 A14 1.88903 0.00000 -0.00014 0.00000 -0.00013 1.88890 A15 2.01155 0.00001 0.00011 0.00008 0.00019 2.01175 A16 1.84252 0.00000 0.00000 -0.00023 -0.00022 1.84230 A17 1.92602 0.00001 -0.00008 0.00008 0.00000 1.92602 A18 1.91276 0.00000 -0.00013 0.00002 -0.00010 1.91266 A19 2.08193 0.00001 0.00015 0.00019 0.00034 2.08227 A20 2.09926 0.00001 -0.00013 -0.00007 -0.00020 2.09905 A21 2.07411 -0.00002 0.00010 0.00001 0.00011 2.07422 A22 1.94936 0.00002 -0.00012 0.00012 0.00000 1.94936 A23 1.94286 0.00000 0.00001 0.00000 0.00001 1.94287 A24 1.95372 -0.00001 0.00005 -0.00005 0.00000 1.95372 A25 1.85179 0.00000 0.00004 -0.00004 0.00000 1.85180 A26 1.87166 -0.00001 0.00006 -0.00003 0.00003 1.87169 A27 1.88972 0.00000 -0.00004 -0.00001 -0.00005 1.88967 A28 1.91984 0.00002 0.00032 0.00010 0.00042 1.92026 A29 1.92620 0.00000 0.00005 0.00001 0.00005 1.92625 A30 1.93592 -0.00001 -0.00032 -0.00004 -0.00036 1.93556 A31 1.88757 0.00000 0.00002 0.00003 0.00005 1.88762 A32 1.88839 -0.00001 -0.00002 -0.00016 -0.00018 1.88821 A33 1.90483 0.00001 -0.00005 0.00007 0.00003 1.90486 A34 1.92087 -0.00003 -0.00001 -0.00006 -0.00007 1.92080 A35 1.77006 0.00001 -0.00014 0.00016 0.00001 1.77008 D1 0.91444 0.00000 0.00368 0.00055 0.00423 0.91866 D2 3.10891 0.00001 0.00376 0.00065 0.00441 3.11333 D3 -1.02930 -0.00001 0.00386 0.00036 0.00422 -1.02508 D4 -1.18919 0.00001 0.00395 0.00065 0.00460 -1.18459 D5 1.00529 0.00002 0.00403 0.00076 0.00479 1.01008 D6 -3.13292 0.00000 0.00412 0.00047 0.00459 -3.12833 D7 3.00880 0.00000 0.00381 0.00045 0.00426 3.01306 D8 -1.07990 0.00001 0.00389 0.00055 0.00445 -1.07546 D9 1.06507 -0.00001 0.00398 0.00026 0.00425 1.06932 D10 -1.04381 -0.00001 0.00262 0.00001 0.00263 -1.04118 D11 -3.02516 0.00000 0.00257 0.00027 0.00284 -3.02233 D12 1.10991 0.00000 0.00276 0.00018 0.00294 1.11285 D13 3.03984 -0.00001 0.00250 0.00004 0.00254 3.04238 D14 1.05848 0.00000 0.00245 0.00029 0.00275 1.06123 D15 -1.08962 0.00000 0.00264 0.00021 0.00285 -1.08677 D16 0.99408 0.00000 0.00265 0.00011 0.00276 0.99683 D17 -0.98728 0.00002 0.00260 0.00036 0.00296 -0.98431 D18 -3.13539 0.00002 0.00279 0.00028 0.00307 -3.13232 D19 -1.12538 0.00001 0.00322 0.00051 0.00373 -1.12165 D20 3.07643 0.00000 0.00297 0.00041 0.00337 3.07981 D21 0.96314 -0.00001 0.00320 0.00034 0.00354 0.96668 D22 1.07799 0.00001 0.00307 0.00057 0.00363 1.08162 D23 -1.00338 0.00000 0.00281 0.00047 0.00328 -1.00010 D24 -3.11668 0.00000 0.00305 0.00040 0.00345 -3.11323 D25 3.02008 0.00001 0.00295 0.00070 0.00365 3.02373 D26 0.93871 0.00000 0.00269 0.00060 0.00330 0.94200 D27 -1.17459 0.00000 0.00293 0.00054 0.00347 -1.17112 D28 -1.06278 0.00001 0.00100 0.00020 0.00120 -1.06157 D29 -3.13177 0.00000 0.00132 0.00008 0.00141 -3.13036 D30 1.09568 -0.00001 0.00128 -0.00006 0.00122 1.09690 D31 -0.61695 0.00001 0.00325 0.00374 0.00698 -0.60996 D32 2.77902 0.00001 0.00267 0.00318 0.00585 2.78487 D33 1.50895 0.00001 0.00356 0.00387 0.00743 1.51638 D34 -1.37826 0.00001 0.00298 0.00332 0.00630 -1.37197 D35 -2.75240 0.00001 0.00345 0.00366 0.00710 -2.74530 D36 0.64357 0.00001 0.00286 0.00311 0.00597 0.64954 D37 1.17857 0.00002 0.00003 -0.00015 -0.00012 1.17845 D38 -0.88785 0.00001 0.00005 -0.00018 -0.00013 -0.88798 D39 -3.00555 0.00001 0.00006 -0.00014 -0.00008 -3.00563 D40 -1.70977 0.00002 -0.00055 -0.00073 -0.00128 -1.71105 D41 2.50699 0.00001 -0.00053 -0.00076 -0.00129 2.50570 D42 0.38930 0.00001 -0.00053 -0.00071 -0.00124 0.38805 D43 -1.84846 0.00000 -0.00083 -0.00043 -0.00126 -1.84971 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.022303 0.001800 NO RMS Displacement 0.004223 0.001200 NO Predicted change in Energy=-3.830752D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.673494 1.643351 -1.483232 2 6 0 -0.775369 1.551694 -0.402192 3 1 0 -0.077971 2.239379 0.074777 4 1 0 -1.784494 1.846147 -0.121323 5 6 0 -0.505856 0.118903 0.036067 6 6 0 0.834939 -0.405705 -0.493816 7 1 0 0.795224 -0.358890 -1.592205 8 1 0 0.907550 -1.469833 -0.247791 9 6 0 2.038188 0.305433 0.010598 10 1 0 1.985799 1.370373 0.194166 11 6 0 3.369820 -0.347193 -0.042544 12 1 0 3.717069 -0.477898 -1.076928 13 1 0 3.339601 -1.348922 0.396206 14 1 0 4.128218 0.232401 0.481703 15 6 0 -0.600985 -0.036816 1.547710 16 1 0 0.178494 0.549734 2.032942 17 1 0 -0.466168 -1.081623 1.830973 18 1 0 -1.565859 0.310873 1.914144 19 8 0 -1.428003 -0.772701 -0.620809 20 8 0 -2.765825 -0.439168 -0.266382 21 1 0 -2.986932 -1.154648 0.337060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089692 0.000000 3 H 1.771239 1.089391 0.000000 4 H 1.769250 1.088083 1.762188 0.000000 5 C 2.158777 1.522366 2.163562 2.154776 0.000000 6 C 2.730009 2.536316 2.855377 3.474337 1.534184 7 H 2.485554 2.744672 3.208161 3.698733 2.138308 8 H 3.703773 3.462034 3.851436 4.273034 2.145314 9 C 3.372651 3.104781 2.867472 4.123603 2.551000 10 H 3.155950 2.830648 2.242448 3.813267 2.792761 11 C 4.731410 4.573588 4.311773 5.602134 3.904394 12 H 4.893039 4.975592 4.807531 6.048270 4.407723 13 H 5.347047 5.097449 4.965785 6.060747 4.131797 14 H 5.376633 5.154315 4.678202 6.158569 4.656835 15 C 3.466242 2.521089 2.761185 2.780632 1.522617 16 H 3.779599 2.800653 2.599055 3.189807 2.154405 17 H 4.295629 3.466553 3.776768 3.757830 2.159751 18 H 3.756858 2.744071 3.052248 2.558905 2.165095 19 O 2.674017 2.424157 3.373285 2.689784 1.441111 20 O 3.193033 2.818491 3.809929 2.491328 2.347420 21 H 4.061313 3.572365 4.477752 3.265080 2.805043 6 7 8 9 10 6 C 0.000000 7 H 1.100103 0.000000 8 H 1.094609 1.747644 0.000000 9 C 1.485921 2.134307 2.120538 0.000000 10 H 2.225366 2.756618 3.069971 1.081914 0.000000 11 C 2.575402 3.005018 2.713895 1.483910 2.218463 12 H 2.941413 2.969319 3.092702 2.148247 2.833564 13 H 2.820484 3.377543 2.518775 2.139920 3.044366 14 H 3.493494 3.969832 3.715167 2.143711 2.442870 15 C 2.523051 3.451405 2.748279 3.073286 3.240944 16 H 2.779981 3.787829 3.132398 2.758264 2.705716 17 H 2.748524 3.719086 2.521719 3.392564 3.834522 18 H 3.474995 4.279928 3.736660 4.075865 4.085969 19 O 2.296023 2.461217 2.465754 3.684499 4.112298 20 O 3.608094 3.800699 3.815271 4.869260 5.105338 21 H 3.982206 4.319721 3.950744 5.243114 5.578907 11 12 13 14 15 11 C 0.000000 12 H 1.098916 0.000000 13 H 1.094018 1.752509 0.000000 14 H 1.089005 1.761505 1.769126 0.000000 15 C 4.288653 5.072364 4.309966 4.855328 0.000000 16 H 3.911098 4.821705 4.034402 4.255275 1.089532 17 H 4.331773 5.130287 4.076013 4.965437 1.090887 18 H 5.350011 6.121929 5.396536 5.872015 1.089102 19 O 4.851243 5.173657 4.908809 5.753030 2.434740 20 O 6.140416 6.533483 6.208293 6.966955 2.852954 21 H 6.419064 6.884837 6.329791 7.250530 2.899649 16 17 18 19 20 16 H 0.000000 17 H 1.765703 0.000000 18 H 1.764635 1.776312 0.000000 19 O 3.372249 2.651753 2.760276 0.000000 20 O 3.864432 3.178060 2.599456 1.423597 0.000000 21 H 3.975030 2.931103 2.579612 1.869132 0.961739 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.676989 1.603658 -1.523557 2 6 0 -0.774499 1.545355 -0.439804 3 1 0 -0.073194 2.245289 0.013007 4 1 0 -1.781607 1.851139 -0.163846 5 6 0 -0.507036 0.125854 0.040900 6 6 0 0.830045 -0.418532 -0.478308 7 1 0 0.785770 -0.405175 -1.577439 8 1 0 0.900796 -1.474852 -0.200188 9 6 0 2.037377 0.304234 -0.000897 10 1 0 1.988683 1.374430 0.150261 11 6 0 3.366980 -0.353521 -0.039642 12 1 0 3.709452 -0.516754 -1.070993 13 1 0 3.335895 -1.341290 0.429635 14 1 0 4.129190 0.239642 0.463473 15 6 0 -0.596138 0.016653 1.556980 16 1 0 0.187006 0.615517 2.020798 17 1 0 -0.462970 -1.019396 1.871470 18 1 0 -1.558485 0.378134 1.916652 19 8 0 -1.434413 -0.782754 -0.584562 20 8 0 -2.769793 -0.434722 -0.234899 21 1 0 -2.990278 -1.130801 0.391043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0409345 1.0418154 1.0229867 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 408.6006196139 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 = 408.5876252182 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p15-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003292 0.000065 -0.000069 Ang= 0.38 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) = -386.794715368 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0061 = 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 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 0.000001842 0.000001580 -0.000023233 2 6 -0.000007676 0.000004125 0.000032870 3 1 0.000006996 -0.000003254 0.000001684 4 1 -0.000018819 -0.000012161 -0.000006065 5 6 0.000079131 0.000020798 -0.000017324 6 6 0.000001766 0.000058315 0.000077078 7 1 -0.000008396 -0.000022736 -0.000030603 8 1 -0.000004245 -0.000021600 0.000004133 9 6 -0.000027950 -0.000028840 0.000007347 10 1 0.000009567 0.000003423 -0.000002029 11 6 -0.000038222 -0.000003259 -0.000014833 12 1 0.000025686 0.000011167 -0.000014536 13 1 -0.000003875 -0.000011044 -0.000009081 14 1 0.000009048 0.000012647 0.000014933 15 6 -0.000002696 -0.000014843 -0.000029123 16 1 0.000011422 0.000017654 0.000010927 17 1 0.000002956 -0.000013202 0.000002533 18 1 -0.000008880 0.000020319 0.000009833 19 8 -0.000061304 -0.000015451 -0.000007041 20 8 0.000048067 0.000047656 -0.000050886 21 1 -0.000014420 -0.000051293 0.000043415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079131 RMS 0.000026479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068236 RMS 0.000014419 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= -7.77D-07 DEPred=-3.83D-07 R= 2.03D+00 Trust test= 2.03D+00 RLast= 2.52D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00111 0.00348 0.00380 0.00733 Eigenvalues --- 0.00761 0.00923 0.01353 0.03838 0.04362 Eigenvalues --- 0.05437 0.05591 0.05599 0.05669 0.05725 Eigenvalues --- 0.06810 0.07062 0.07250 0.07852 0.09879 Eigenvalues --- 0.13320 0.15454 0.15854 0.15872 0.15998 Eigenvalues --- 0.16004 0.16011 0.16017 0.16061 0.16078 Eigenvalues --- 0.16190 0.16372 0.17144 0.18437 0.21709 Eigenvalues --- 0.23373 0.26292 0.29427 0.29495 0.31116 Eigenvalues --- 0.32964 0.32997 0.33181 0.33714 0.33745 Eigenvalues --- 0.34062 0.34130 0.34175 0.34237 0.34313 Eigenvalues --- 0.34511 0.34808 0.35727 0.36362 0.39027 Eigenvalues --- 0.44160 0.60293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.52046150D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53387 -0.39951 -0.30079 0.08493 0.08150 Iteration 1 RMS(Cart)= 0.00366558 RMS(Int)= 0.00000953 Iteration 2 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 0.00002 0.00004 0.00000 0.00004 2.05926 R2 2.05865 0.00000 0.00003 -0.00002 0.00001 2.05866 R3 2.05618 0.00001 0.00004 -0.00002 0.00002 2.05620 R4 2.87685 -0.00001 0.00003 -0.00001 0.00002 2.87688 R5 2.89919 -0.00004 0.00007 -0.00016 -0.00009 2.89910 R6 2.87733 -0.00001 0.00005 -0.00002 0.00003 2.87736 R7 2.72330 0.00004 -0.00005 0.00006 0.00002 2.72332 R8 2.07889 0.00003 0.00004 0.00002 0.00006 2.07895 R9 2.06851 0.00002 0.00007 0.00004 0.00010 2.06862 R10 2.80798 -0.00003 0.00004 -0.00009 -0.00006 2.80793 R11 2.04452 0.00000 0.00005 -0.00002 0.00003 2.04455 R12 2.80418 -0.00001 0.00005 -0.00004 0.00001 2.80419 R13 2.07665 0.00002 0.00005 0.00000 0.00005 2.07670 R14 2.06739 0.00001 0.00001 -0.00001 -0.00001 2.06739 R15 2.05792 0.00002 0.00008 -0.00002 0.00006 2.05798 R16 2.05892 0.00002 0.00002 -0.00001 0.00002 2.05894 R17 2.06148 0.00001 0.00003 -0.00002 0.00001 2.06149 R18 2.05811 0.00002 0.00008 -0.00002 0.00006 2.05816 R19 2.69021 -0.00003 0.00007 -0.00010 -0.00003 2.69018 R20 1.81742 0.00007 0.00010 -0.00002 0.00008 1.81750 A1 1.89801 0.00000 -0.00003 -0.00003 -0.00005 1.89796 A2 1.89655 0.00000 -0.00007 0.00000 -0.00007 1.89648 A3 1.92645 0.00000 -0.00021 0.00002 -0.00020 1.92626 A4 1.88585 0.00001 0.00006 0.00004 0.00010 1.88595 A5 1.93343 -0.00001 -0.00006 -0.00001 -0.00007 1.93336 A6 1.92258 -0.00002 0.00031 -0.00002 0.00029 1.92287 A7 1.95748 0.00002 -0.00012 -0.00001 -0.00014 1.95734 A8 1.95088 -0.00001 0.00004 0.00000 0.00005 1.95093 A9 1.91536 -0.00001 0.00011 0.00000 0.00011 1.91547 A10 1.94177 -0.00001 0.00013 0.00001 0.00014 1.94191 A11 1.76220 0.00000 -0.00004 -0.00001 -0.00005 1.76215 A12 1.92759 0.00001 -0.00013 0.00001 -0.00012 1.92747 A13 1.87417 -0.00001 0.00006 0.00005 0.00011 1.87428 A14 1.88890 0.00000 -0.00011 0.00002 -0.00009 1.88882 A15 2.01175 0.00000 0.00007 0.00005 0.00012 2.01186 A16 1.84230 -0.00001 -0.00007 -0.00015 -0.00022 1.84207 A17 1.92602 0.00001 0.00007 0.00003 0.00010 1.92612 A18 1.91266 0.00000 -0.00004 -0.00002 -0.00006 1.91260 A19 2.08227 0.00001 0.00006 0.00014 0.00020 2.08247 A20 2.09905 0.00000 0.00005 -0.00009 -0.00004 2.09902 A21 2.07422 -0.00002 -0.00011 -0.00001 -0.00012 2.07411 A22 1.94936 0.00002 0.00006 0.00002 0.00008 1.94944 A23 1.94287 0.00000 0.00003 0.00000 0.00004 1.94291 A24 1.95372 -0.00001 -0.00008 -0.00001 -0.00009 1.95363 A25 1.85180 0.00000 0.00009 -0.00001 0.00007 1.85187 A26 1.87169 -0.00001 -0.00011 -0.00001 -0.00013 1.87156 A27 1.88967 0.00001 0.00001 0.00002 0.00003 1.88970 A28 1.92026 0.00000 0.00024 0.00004 0.00028 1.92054 A29 1.92625 0.00000 0.00005 0.00003 0.00008 1.92634 A30 1.93556 0.00000 -0.00022 -0.00004 -0.00026 1.93530 A31 1.88762 0.00000 0.00003 0.00000 0.00003 1.88765 A32 1.88821 -0.00001 -0.00014 -0.00006 -0.00020 1.88802 A33 1.90486 0.00000 0.00003 0.00003 0.00006 1.90492 A34 1.92080 -0.00001 -0.00006 0.00006 0.00001 1.92080 A35 1.77008 0.00000 -0.00004 -0.00001 -0.00005 1.77003 D1 0.91866 0.00000 0.00247 0.00001 0.00248 0.92114 D2 3.11333 0.00000 0.00258 0.00002 0.00259 3.11592 D3 -1.02508 0.00000 0.00252 0.00003 0.00255 -1.02253 D4 -1.18459 0.00000 0.00268 0.00004 0.00272 -1.18187 D5 1.01008 0.00000 0.00279 0.00005 0.00283 1.01291 D6 -3.12833 0.00000 0.00273 0.00006 0.00279 -3.12554 D7 3.01306 0.00000 0.00244 0.00001 0.00246 3.01552 D8 -1.07546 -0.00001 0.00255 0.00001 0.00257 -1.07289 D9 1.06932 -0.00001 0.00250 0.00003 0.00253 1.07185 D10 -1.04118 -0.00001 0.00161 0.00035 0.00196 -1.03922 D11 -3.02233 0.00000 0.00171 0.00049 0.00220 -3.02012 D12 1.11285 0.00000 0.00179 0.00047 0.00226 1.11511 D13 3.04238 0.00000 0.00154 0.00035 0.00189 3.04427 D14 1.06123 0.00001 0.00165 0.00049 0.00214 1.06337 D15 -1.08677 0.00001 0.00173 0.00047 0.00220 -1.08458 D16 0.99683 -0.00001 0.00166 0.00034 0.00200 0.99883 D17 -0.98431 0.00000 0.00177 0.00048 0.00225 -0.98207 D18 -3.13232 0.00000 0.00185 0.00046 0.00230 -3.13002 D19 -1.12165 -0.00001 0.00222 0.00012 0.00233 -1.11932 D20 3.07981 -0.00001 0.00199 0.00008 0.00206 3.08187 D21 0.96668 -0.00002 0.00206 0.00005 0.00211 0.96879 D22 1.08162 0.00001 0.00219 0.00011 0.00230 1.08392 D23 -1.00010 0.00000 0.00196 0.00007 0.00203 -0.99808 D24 -3.11323 0.00000 0.00203 0.00004 0.00207 -3.11116 D25 3.02373 0.00001 0.00213 0.00011 0.00224 3.02597 D26 0.94200 0.00000 0.00191 0.00007 0.00197 0.94398 D27 -1.17112 0.00000 0.00198 0.00004 0.00202 -1.16911 D28 -1.06157 0.00001 0.00093 0.00012 0.00106 -1.06052 D29 -3.13036 -0.00001 0.00105 0.00014 0.00119 -3.12917 D30 1.09690 0.00000 0.00098 0.00013 0.00111 1.09801 D31 -0.60996 0.00001 0.00179 0.00329 0.00509 -0.60488 D32 2.78487 0.00002 0.00175 0.00316 0.00491 2.78978 D33 1.51638 0.00001 0.00198 0.00342 0.00540 1.52178 D34 -1.37197 0.00001 0.00193 0.00329 0.00522 -1.36674 D35 -2.74530 0.00001 0.00191 0.00325 0.00516 -2.74014 D36 0.64954 0.00001 0.00186 0.00312 0.00498 0.65452 D37 1.17845 0.00002 0.00232 0.00055 0.00286 1.18132 D38 -0.88798 0.00001 0.00215 0.00055 0.00270 -0.88528 D39 -3.00563 0.00001 0.00216 0.00053 0.00270 -3.00293 D40 -1.71105 0.00002 0.00225 0.00040 0.00264 -1.70841 D41 2.50570 0.00001 0.00208 0.00040 0.00248 2.50818 D42 0.38805 0.00001 0.00209 0.00038 0.00248 0.39053 D43 -1.84971 0.00000 -0.00118 0.00050 -0.00068 -1.85039 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.017031 0.001800 NO RMS Displacement 0.003665 0.001200 NO Predicted change in Energy=-2.596502D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.675595 1.640608 -1.485023 2 6 0 -0.775413 1.551007 -0.403595 3 1 0 -0.076450 2.238969 0.070693 4 1 0 -1.783764 1.846821 -0.121345 5 6 0 -0.505894 0.118767 0.036496 6 6 0 0.835126 -0.406145 -0.492379 7 1 0 0.796597 -0.358741 -1.590815 8 1 0 0.906820 -1.470552 -0.247048 9 6 0 2.038319 0.303778 0.013792 10 1 0 1.985262 1.367756 0.202756 11 6 0 3.370516 -0.347278 -0.044311 12 1 0 3.717837 -0.470097 -1.079665 13 1 0 3.341299 -1.352175 0.387194 14 1 0 4.128463 0.229263 0.484002 15 6 0 -0.601653 -0.035233 1.548292 16 1 0 0.175963 0.553772 2.033562 17 1 0 -0.464738 -1.079363 1.833064 18 1 0 -1.567643 0.310843 1.913406 19 8 0 -1.427605 -0.773872 -0.619608 20 8 0 -2.765694 -0.439296 -0.267236 21 1 0 -2.987806 -1.153940 0.336893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089714 0.000000 3 H 1.771231 1.089398 0.000000 4 H 1.769231 1.088092 1.762265 0.000000 5 C 2.158661 1.522377 2.163527 2.155003 0.000000 6 C 2.730718 2.536171 2.853883 3.474494 1.534137 7 H 2.485144 2.743692 3.204828 3.698934 2.138373 8 H 3.703504 3.461825 3.850757 4.273173 2.145249 9 C 3.376225 3.105943 2.867133 4.124023 2.551032 10 H 3.162784 2.832414 2.242122 3.813149 2.791679 11 C 4.732690 4.573980 4.310856 5.602375 3.905161 12 H 4.890975 4.973050 4.801976 6.045999 4.408228 13 H 5.347652 5.099130 4.967645 6.062875 4.133709 14 H 5.380328 5.155855 4.678787 6.159332 4.657224 15 C 3.466253 2.521154 2.762450 2.779784 1.522634 16 H 3.779789 2.799881 2.599319 3.186869 2.154631 17 H 4.295626 3.466700 3.777307 3.757938 2.159830 18 H 3.756773 2.744838 3.055637 2.558544 2.164947 19 O 2.672859 2.424269 3.373329 2.691309 1.441120 20 O 3.190223 2.818000 3.810424 2.492349 2.347421 21 H 4.058965 3.572078 4.478692 3.265618 2.805335 6 7 8 9 10 6 C 0.000000 7 H 1.100133 0.000000 8 H 1.094664 1.747565 0.000000 9 C 1.485892 2.134378 2.120513 0.000000 10 H 2.225477 2.758734 3.069422 1.081929 0.000000 11 C 2.575350 3.002809 2.715261 1.483913 2.218403 12 H 2.942621 2.967712 3.097738 2.148328 2.832688 13 H 2.819490 3.372675 2.518524 2.139945 3.044812 14 H 3.493298 3.968872 3.715211 2.143677 2.443067 15 C 2.523143 3.451631 2.749342 3.072308 3.235889 16 H 2.781423 3.788664 3.135797 2.758684 2.699627 17 H 2.747827 3.719302 2.522115 3.389413 3.827374 18 H 3.474935 4.279900 3.736830 4.075726 4.082465 19 O 2.295945 2.462246 2.464489 3.684448 4.112239 20 O 3.608005 3.801088 3.814611 4.869259 5.104695 21 H 3.982675 4.320892 3.950866 5.243212 5.577485 11 12 13 14 15 11 C 0.000000 12 H 1.098942 0.000000 13 H 1.094014 1.752575 0.000000 14 H 1.089036 1.761469 1.769165 0.000000 15 C 4.290907 5.074767 4.316174 4.855582 0.000000 16 H 3.915944 4.825491 4.045060 4.257781 1.089542 17 H 4.332396 5.133140 4.080549 4.962859 1.090893 18 H 5.352681 6.124103 5.403023 5.873285 1.089133 19 O 4.851279 5.174892 4.908210 5.752750 2.434661 20 O 6.140948 6.534307 6.209428 6.967119 2.853504 21 H 6.420613 6.887664 6.332408 7.250943 2.900468 16 17 18 19 20 16 H 0.000000 17 H 1.765737 0.000000 18 H 1.764543 1.776380 0.000000 19 O 3.372445 2.652553 2.759054 0.000000 20 O 3.864351 3.180463 2.598699 1.423583 0.000000 21 H 3.975475 2.934273 2.578341 1.869110 0.961780 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.679319 1.592873 -1.534027 2 6 0 -0.774782 1.542409 -0.449676 3 1 0 -0.072007 2.244999 -0.003287 4 1 0 -1.781146 1.850960 -0.174046 5 6 0 -0.507164 0.126137 0.040415 6 6 0 0.830215 -0.421138 -0.474835 7 1 0 0.787150 -0.413069 -1.574096 8 1 0 0.900150 -1.476252 -0.191759 9 6 0 2.037407 0.303142 0.000537 10 1 0 1.987949 1.373358 0.151410 11 6 0 3.367629 -0.353280 -0.039685 12 1 0 3.710230 -0.514132 -1.071395 13 1 0 3.337601 -1.341963 0.427726 14 1 0 4.129324 0.239736 0.464449 15 6 0 -0.596913 0.026746 1.557148 16 1 0 0.184302 0.630618 2.017738 17 1 0 -0.461536 -1.006871 1.878641 18 1 0 -1.560431 0.388382 1.913608 19 8 0 -1.433995 -0.786902 -0.579402 20 8 0 -2.769693 -0.436181 -0.233720 21 1 0 -2.991116 -1.128069 0.396585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0409849 1.0416589 1.0228326 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 408.5921977363 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 = 408.5792035031 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p15-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002849 0.000052 -0.000048 Ang= 0.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -386.794715981 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0061 = 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 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 0.000006340 0.000005042 -0.000006929 2 6 -0.000008232 -0.000003214 0.000009022 3 1 -0.000003075 -0.000004221 0.000003671 4 1 -0.000011646 -0.000019228 -0.000003158 5 6 0.000085437 0.000021335 -0.000002324 6 6 -0.000004968 0.000034314 0.000062150 7 1 -0.000001232 -0.000021116 -0.000017380 8 1 -0.000000806 -0.000008625 0.000004005 9 6 -0.000017417 -0.000018740 0.000005008 10 1 0.000005403 -0.000003123 -0.000004115 11 6 -0.000025094 -0.000001409 -0.000012262 12 1 0.000014621 0.000010831 -0.000004885 13 1 -0.000003777 -0.000001415 -0.000012000 14 1 0.000001354 0.000003854 0.000008273 15 6 -0.000020160 0.000001115 -0.000020506 16 1 0.000011638 0.000005061 -0.000003308 17 1 -0.000001710 -0.000004232 -0.000001450 18 1 0.000002318 0.000009747 0.000008773 19 8 -0.000049869 -0.000000706 -0.000014823 20 8 0.000030573 0.000011646 -0.000015593 21 1 -0.000009700 -0.000016916 0.000017832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085437 RMS 0.000018912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036322 RMS 0.000011028 Search for a local minimum. Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -6.13D-07 DEPred=-2.60D-07 R= 2.36D+00 Trust test= 2.36D+00 RLast= 1.87D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00083 0.00348 0.00384 0.00602 Eigenvalues --- 0.00751 0.00932 0.01376 0.03858 0.04370 Eigenvalues --- 0.05412 0.05593 0.05609 0.05666 0.05755 Eigenvalues --- 0.06791 0.07057 0.07224 0.07879 0.09881 Eigenvalues --- 0.13300 0.15505 0.15719 0.15994 0.15997 Eigenvalues --- 0.16001 0.16012 0.16016 0.16042 0.16132 Eigenvalues --- 0.16301 0.16338 0.17116 0.18350 0.21728 Eigenvalues --- 0.23313 0.26383 0.29442 0.29472 0.31285 Eigenvalues --- 0.32945 0.32998 0.33090 0.33705 0.33717 Eigenvalues --- 0.34063 0.34129 0.34177 0.34234 0.34325 Eigenvalues --- 0.34512 0.34778 0.35304 0.36875 0.37874 Eigenvalues --- 0.44038 0.56444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.22345709D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.60150 -1.58207 -0.31579 0.33330 -0.03694 Iteration 1 RMS(Cart)= 0.00677619 RMS(Int)= 0.00003382 Iteration 2 RMS(Cart)= 0.00004063 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 2.05926 0.00001 0.00008 -0.00003 0.00005 2.05932 R2 2.05866 0.00000 0.00002 0.00000 0.00002 2.05868 R3 2.05620 0.00000 0.00003 0.00000 0.00003 2.05623 R4 2.87688 -0.00002 0.00000 -0.00001 -0.00001 2.87687 R5 2.89910 -0.00004 -0.00016 -0.00008 -0.00023 2.89887 R6 2.87736 -0.00002 0.00001 0.00000 0.00001 2.87737 R7 2.72332 0.00003 0.00008 0.00000 0.00008 2.72340 R8 2.07895 0.00002 0.00011 0.00000 0.00011 2.07906 R9 2.06862 0.00001 0.00014 0.00005 0.00019 2.06881 R10 2.80793 -0.00003 -0.00013 -0.00002 -0.00014 2.80778 R11 2.04455 0.00000 0.00005 -0.00002 0.00004 2.04459 R12 2.80419 -0.00002 -0.00001 -0.00001 -0.00002 2.80417 R13 2.07670 0.00001 0.00010 -0.00001 0.00009 2.07679 R14 2.06739 0.00000 -0.00003 -0.00002 -0.00004 2.06734 R15 2.05798 0.00001 0.00011 -0.00001 0.00010 2.05808 R16 2.05894 0.00001 0.00005 -0.00003 0.00002 2.05896 R17 2.06149 0.00000 0.00003 -0.00001 0.00001 2.06150 R18 2.05816 0.00000 0.00010 -0.00001 0.00010 2.05826 R19 2.69018 -0.00002 -0.00010 -0.00001 -0.00011 2.69008 R20 1.81750 0.00003 0.00015 -0.00002 0.00013 1.81763 A1 1.89796 0.00000 -0.00004 -0.00003 -0.00007 1.89789 A2 1.89648 0.00001 -0.00010 0.00003 -0.00007 1.89641 A3 1.92626 0.00001 -0.00022 0.00000 -0.00022 1.92603 A4 1.88595 0.00001 0.00020 -0.00001 0.00019 1.88614 A5 1.93336 0.00000 -0.00011 0.00003 -0.00009 1.93327 A6 1.92287 -0.00003 0.00029 -0.00002 0.00028 1.92314 A7 1.95734 0.00002 -0.00008 0.00002 -0.00006 1.95728 A8 1.95093 -0.00001 -0.00001 0.00002 0.00000 1.95093 A9 1.91547 -0.00001 0.00012 -0.00008 0.00003 1.91551 A10 1.94191 -0.00001 0.00017 0.00013 0.00029 1.94220 A11 1.76215 0.00000 0.00001 -0.00003 -0.00002 1.76213 A12 1.92747 0.00001 -0.00020 -0.00007 -0.00027 1.92721 A13 1.87428 0.00000 0.00006 0.00013 0.00019 1.87447 A14 1.88882 0.00001 -0.00010 0.00005 -0.00005 1.88877 A15 2.01186 0.00000 0.00013 0.00008 0.00022 2.01208 A16 1.84207 -0.00001 -0.00031 -0.00017 -0.00048 1.84159 A17 1.92612 0.00001 0.00021 -0.00009 0.00012 1.92625 A18 1.91260 0.00000 -0.00004 -0.00002 -0.00007 1.91254 A19 2.08247 0.00001 0.00019 0.00015 0.00034 2.08281 A20 2.09902 0.00000 0.00006 -0.00018 -0.00011 2.09890 A21 2.07411 -0.00001 -0.00030 0.00003 -0.00027 2.07384 A22 1.94944 0.00001 0.00018 -0.00005 0.00013 1.94957 A23 1.94291 0.00000 0.00006 0.00002 0.00008 1.94299 A24 1.95363 -0.00001 -0.00018 0.00002 -0.00015 1.95348 A25 1.85187 0.00000 0.00013 0.00000 0.00013 1.85200 A26 1.87156 -0.00001 -0.00027 0.00001 -0.00026 1.87130 A27 1.88970 0.00000 0.00007 0.00000 0.00008 1.88978 A28 1.92054 -0.00001 0.00030 0.00004 0.00034 1.92088 A29 1.92634 0.00000 0.00011 -0.00002 0.00009 1.92643 A30 1.93530 0.00001 -0.00029 0.00002 -0.00027 1.93503 A31 1.88765 0.00001 0.00006 -0.00003 0.00003 1.88768 A32 1.88802 0.00000 -0.00029 -0.00001 -0.00029 1.88773 A33 1.90492 0.00000 0.00011 -0.00001 0.00010 1.90502 A34 1.92080 -0.00001 0.00000 -0.00005 -0.00005 1.92075 A35 1.77003 0.00001 -0.00002 0.00010 0.00008 1.77010 D1 0.92114 0.00000 0.00256 -0.00023 0.00234 0.92348 D2 3.11592 0.00000 0.00271 -0.00003 0.00269 3.11861 D3 -1.02253 -0.00001 0.00253 -0.00016 0.00237 -1.02016 D4 -1.18187 0.00000 0.00284 -0.00021 0.00263 -1.17923 D5 1.01291 -0.00001 0.00299 -0.00001 0.00298 1.01590 D6 -3.12554 -0.00001 0.00281 -0.00014 0.00267 -3.12287 D7 3.01552 0.00000 0.00248 -0.00020 0.00228 3.01780 D8 -1.07289 0.00000 0.00263 0.00000 0.00263 -1.07026 D9 1.07185 -0.00001 0.00245 -0.00013 0.00232 1.07416 D10 -1.03922 0.00000 0.00230 -0.00039 0.00192 -1.03730 D11 -3.02012 0.00000 0.00268 -0.00028 0.00240 -3.01772 D12 1.11511 0.00000 0.00272 -0.00035 0.00237 1.11749 D13 3.04427 0.00000 0.00226 -0.00053 0.00173 3.04600 D14 1.06337 0.00000 0.00263 -0.00042 0.00221 1.06558 D15 -1.08458 0.00000 0.00267 -0.00049 0.00218 -1.08240 D16 0.99883 -0.00001 0.00241 -0.00049 0.00192 1.00076 D17 -0.98207 0.00000 0.00279 -0.00038 0.00240 -0.97966 D18 -3.13002 0.00000 0.00283 -0.00045 0.00238 -3.12764 D19 -1.11932 -0.00002 0.00254 -0.00009 0.00244 -1.11688 D20 3.08187 -0.00001 0.00220 -0.00007 0.00213 3.08400 D21 0.96879 -0.00002 0.00219 -0.00006 0.00213 0.97091 D22 1.08392 0.00000 0.00255 0.00005 0.00260 1.08651 D23 -0.99808 0.00000 0.00222 0.00007 0.00228 -0.99579 D24 -3.11116 0.00000 0.00220 0.00008 0.00228 -3.10888 D25 3.02597 0.00000 0.00254 0.00005 0.00259 3.02856 D26 0.94398 0.00001 0.00221 0.00007 0.00228 0.94625 D27 -1.16911 0.00000 0.00219 0.00008 0.00227 -1.16684 D28 -1.06052 0.00001 0.00106 0.00011 0.00117 -1.05935 D29 -3.12917 -0.00001 0.00110 0.00013 0.00123 -3.12794 D30 1.09801 -0.00001 0.00099 0.00003 0.00102 1.09903 D31 -0.60488 0.00001 0.00569 0.00460 0.01029 -0.59459 D32 2.78978 0.00002 0.00595 0.00458 0.01053 2.80031 D33 1.52178 0.00001 0.00604 0.00476 0.01080 1.53258 D34 -1.36674 0.00001 0.00630 0.00474 0.01104 -1.35571 D35 -2.74014 0.00001 0.00576 0.00449 0.01025 -2.72989 D36 0.65452 0.00001 0.00602 0.00447 0.01049 0.66501 D37 1.18132 0.00001 0.00560 0.00054 0.00614 1.18746 D38 -0.88528 0.00001 0.00527 0.00056 0.00583 -0.87945 D39 -3.00293 0.00001 0.00525 0.00054 0.00579 -2.99714 D40 -1.70841 0.00002 0.00579 0.00050 0.00629 -1.70212 D41 2.50818 0.00001 0.00546 0.00052 0.00598 2.51416 D42 0.39053 0.00001 0.00544 0.00049 0.00594 0.39647 D43 -1.85039 0.00000 -0.00043 -0.00073 -0.00116 -1.85155 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.034235 0.001800 NO RMS Displacement 0.006775 0.001200 NO Predicted change in Energy=-3.748606D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.675933 1.636191 -1.487712 2 6 0 -0.774683 1.549678 -0.405906 3 1 0 -0.074361 2.238140 0.065662 4 1 0 -1.782452 1.847341 -0.123461 5 6 0 -0.505911 0.118339 0.037548 6 6 0 0.835492 -0.407832 -0.488740 7 1 0 0.799086 -0.360957 -1.587332 8 1 0 0.905659 -1.472398 -0.243211 9 6 0 2.038533 0.300736 0.019465 10 1 0 1.983895 1.363000 0.217512 11 6 0 3.372049 -0.346617 -0.048586 12 1 0 3.719082 -0.454254 -1.085774 13 1 0 3.345386 -1.357391 0.369077 14 1 0 4.129120 0.224395 0.487046 15 6 0 -0.603824 -0.032509 1.549531 16 1 0 0.171493 0.559292 2.035108 17 1 0 -0.465265 -1.075707 1.836938 18 1 0 -1.571231 0.312498 1.912045 19 8 0 -1.427053 -0.775603 -0.617672 20 8 0 -2.765482 -0.439055 -0.268714 21 1 0 -2.989654 -1.152394 0.336301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089743 0.000000 3 H 1.771216 1.089407 0.000000 4 H 1.769223 1.088107 1.762404 0.000000 5 C 2.158519 1.522374 2.163466 2.155210 0.000000 6 C 2.731370 2.536014 2.852431 3.474603 1.534014 7 H 2.484796 2.742816 3.201657 3.699167 2.138452 8 H 3.703181 3.461641 3.850186 4.273283 2.145180 9 C 3.379845 3.107246 2.867052 4.124602 2.551037 10 H 3.171295 2.834299 2.241728 3.812639 2.789392 11 C 4.731678 4.573729 4.309496 5.602494 3.906683 12 H 4.883409 4.967081 4.792182 6.040718 4.409114 13 H 5.346047 5.101629 4.971375 6.066929 4.137654 14 H 5.383435 5.157617 4.679955 6.160629 4.657983 15 C 3.466210 2.521159 2.763702 2.778831 1.522641 16 H 3.779962 2.799047 2.599557 3.183770 2.154893 17 H 4.295588 3.466805 3.777804 3.757972 2.159908 18 H 3.756603 2.745542 3.059060 2.558054 2.164796 19 O 2.671686 2.424328 3.373333 2.692655 1.441162 20 O 3.187290 2.817297 3.810684 2.493001 2.347369 21 H 4.056666 3.571857 4.479721 3.266057 2.805886 6 7 8 9 10 6 C 0.000000 7 H 1.100194 0.000000 8 H 1.094765 1.747375 0.000000 9 C 1.485815 2.134446 2.120474 0.000000 10 H 2.225639 2.762836 3.068280 1.081949 0.000000 11 C 2.575189 2.998013 2.718150 1.483901 2.218236 12 H 2.945114 2.964227 3.108357 2.148444 2.830520 13 H 2.817282 3.362151 2.518014 2.139972 3.045843 14 H 3.492828 3.966712 3.715250 2.143598 2.443575 15 C 2.523301 3.451948 2.750589 3.071515 3.227695 16 H 2.783170 3.789829 3.139666 2.759621 2.689685 17 H 2.747145 3.719553 2.522660 3.386267 3.816833 18 H 3.474904 4.279904 3.737106 4.075830 4.076017 19 O 2.295864 2.463304 2.463186 3.684391 4.111657 20 O 3.607825 3.801446 3.813885 4.869178 5.102980 21 H 3.983317 4.322185 3.951164 5.243533 5.574721 11 12 13 14 15 11 C 0.000000 12 H 1.098989 0.000000 13 H 1.093992 1.752683 0.000000 14 H 1.089088 1.761379 1.769238 0.000000 15 C 4.296534 5.080376 4.329555 4.857533 0.000000 16 H 3.925049 4.832450 4.064841 4.262800 1.089555 17 H 4.337251 5.141712 4.093289 4.961939 1.090900 18 H 5.358593 6.128804 5.416862 5.876426 1.089184 19 O 4.851728 5.177363 4.907986 5.752517 2.434475 20 O 6.142172 6.535854 6.212312 6.967558 2.853780 21 H 6.424070 6.893246 6.338441 7.252256 2.901423 16 17 18 19 20 16 H 0.000000 17 H 1.765773 0.000000 18 H 1.764409 1.776489 0.000000 19 O 3.372616 2.653340 2.757575 0.000000 20 O 3.863951 3.182781 2.597456 1.423527 0.000000 21 H 3.976011 2.937743 2.576975 1.869160 0.961847 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.679550 1.572628 -1.553608 2 6 0 -0.774237 1.536513 -0.468587 3 1 0 -0.070315 2.244149 -0.032063 4 1 0 -1.780125 1.849652 -0.196353 5 6 0 -0.507337 0.126493 0.039578 6 6 0 0.830638 -0.427092 -0.466944 7 1 0 0.790005 -0.430983 -1.566380 8 1 0 0.899080 -1.479348 -0.172697 9 6 0 2.037469 0.300960 0.003319 10 1 0 1.986304 1.371392 0.152217 11 6 0 3.369062 -0.352461 -0.039822 12 1 0 3.711717 -0.508898 -1.072243 13 1 0 3.341494 -1.342759 0.424255 14 1 0 4.129689 0.240661 0.465911 15 6 0 -0.599650 0.046008 1.557286 16 1 0 0.179077 0.657531 2.011987 17 1 0 -0.462595 -0.983152 1.892113 18 1 0 -1.564738 0.410035 1.907156 19 8 0 -1.433323 -0.794298 -0.570047 20 8 0 -2.769505 -0.438341 -0.231903 21 1 0 -2.993087 -1.122322 0.406322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0417113 1.0413110 1.0225118 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 408.5804567860 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 = 408.5674632224 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p15-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005493 0.000204 -0.000031 Ang= 0.63 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) = -386.794716979 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0061 = 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 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 0.000011254 0.000010306 0.000013931 2 6 -0.000000500 -0.000004189 -0.000029210 3 1 -0.000018219 -0.000001178 0.000004658 4 1 0.000005634 -0.000022756 0.000001528 5 6 0.000050704 0.000011799 0.000023631 6 6 -0.000023992 -0.000007637 0.000027442 7 1 0.000008727 -0.000012460 0.000005667 8 1 0.000002374 0.000010139 0.000006136 9 6 0.000003735 0.000007503 0.000004114 10 1 -0.000001619 -0.000011855 -0.000005011 11 6 0.000001330 -0.000005025 -0.000008697 12 1 -0.000004006 0.000010244 0.000008887 13 1 -0.000002491 0.000012111 -0.000012376 14 1 -0.000008360 -0.000009221 -0.000001191 15 6 -0.000022916 0.000026820 0.000007134 16 1 0.000012747 -0.000012500 -0.000017451 17 1 -0.000008026 0.000007632 -0.000004413 18 1 0.000022681 -0.000010120 -0.000001707 19 8 -0.000019969 0.000003531 -0.000028374 20 8 -0.000023853 -0.000035067 0.000029806 21 1 0.000014763 0.000031922 -0.000024502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050704 RMS 0.000016287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042901 RMS 0.000011746 Search for a local minimum. Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -9.98D-07 DEPred=-3.75D-07 R= 2.66D+00 Trust test= 2.66D+00 RLast= 3.23D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00070 0.00349 0.00386 0.00397 Eigenvalues --- 0.00756 0.00933 0.01376 0.03852 0.04384 Eigenvalues --- 0.05428 0.05564 0.05609 0.05659 0.05858 Eigenvalues --- 0.06795 0.07057 0.07245 0.07861 0.09917 Eigenvalues --- 0.13297 0.15502 0.15538 0.15962 0.15997 Eigenvalues --- 0.16002 0.16013 0.16017 0.16062 0.16154 Eigenvalues --- 0.16255 0.16712 0.17100 0.17941 0.21788 Eigenvalues --- 0.23300 0.26381 0.29362 0.29450 0.31301 Eigenvalues --- 0.32951 0.32997 0.33082 0.33698 0.33717 Eigenvalues --- 0.34062 0.34128 0.34173 0.34221 0.34323 Eigenvalues --- 0.34538 0.34741 0.35348 0.36865 0.37923 Eigenvalues --- 0.44019 0.59185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.32940472D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.32714 -4.06219 0.88760 1.13023 -0.28278 Iteration 1 RMS(Cart)= 0.01018854 RMS(Int)= 0.00006656 Iteration 2 RMS(Cart)= 0.00008460 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 2.05932 -0.00001 0.00002 0.00000 0.00002 2.05934 R2 2.05868 -0.00001 -0.00001 0.00002 0.00001 2.05869 R3 2.05623 -0.00001 0.00000 0.00000 0.00000 2.05623 R4 2.87687 -0.00001 -0.00004 0.00003 0.00000 2.87687 R5 2.89887 -0.00003 -0.00042 -0.00007 -0.00049 2.89837 R6 2.87737 -0.00002 -0.00001 -0.00002 -0.00003 2.87735 R7 2.72340 0.00003 0.00020 0.00007 0.00028 2.72368 R8 2.07906 -0.00001 0.00013 -0.00001 0.00013 2.07919 R9 2.06881 -0.00001 0.00018 0.00007 0.00026 2.06906 R10 2.80778 -0.00001 -0.00024 0.00008 -0.00016 2.80763 R11 2.04459 -0.00001 0.00000 -0.00001 0.00000 2.04458 R12 2.80417 -0.00002 -0.00010 0.00006 -0.00004 2.80413 R13 2.07679 -0.00001 0.00007 0.00000 0.00007 2.07686 R14 2.06734 -0.00002 -0.00011 0.00003 -0.00008 2.06727 R15 2.05808 -0.00001 0.00007 0.00000 0.00007 2.05815 R16 2.05896 -0.00001 0.00001 0.00002 0.00003 2.05899 R17 2.06150 -0.00001 -0.00001 0.00001 0.00000 2.06150 R18 2.05826 -0.00002 0.00004 -0.00002 0.00002 2.05827 R19 2.69008 0.00001 -0.00020 0.00006 -0.00014 2.68994 R20 1.81763 -0.00004 0.00007 -0.00001 0.00006 1.81769 A1 1.89789 -0.00001 -0.00007 -0.00002 -0.00009 1.89780 A2 1.89641 0.00001 0.00000 0.00005 0.00006 1.89647 A3 1.92603 0.00002 0.00002 -0.00001 0.00001 1.92604 A4 1.88614 0.00001 0.00017 -0.00007 0.00011 1.88625 A5 1.93327 0.00001 -0.00001 0.00006 0.00005 1.93332 A6 1.92314 -0.00003 -0.00012 -0.00002 -0.00013 1.92301 A7 1.95728 0.00002 0.00017 -0.00010 0.00008 1.95736 A8 1.95093 0.00000 -0.00004 -0.00002 -0.00006 1.95087 A9 1.91551 -0.00002 -0.00021 0.00009 -0.00011 1.91539 A10 1.94220 -0.00002 0.00030 -0.00014 0.00015 1.94236 A11 1.76213 0.00000 -0.00007 0.00011 0.00005 1.76218 A12 1.92721 0.00001 -0.00017 0.00007 -0.00010 1.92711 A13 1.87447 0.00000 0.00019 0.00010 0.00029 1.87476 A14 1.88877 0.00001 0.00011 0.00001 0.00012 1.88889 A15 2.01208 0.00000 0.00020 0.00013 0.00033 2.01241 A16 1.84159 0.00000 -0.00060 -0.00011 -0.00070 1.84089 A17 1.92625 0.00000 0.00005 -0.00008 -0.00003 1.92622 A18 1.91254 0.00000 -0.00003 -0.00007 -0.00009 1.91245 A19 2.08281 0.00001 0.00032 0.00023 0.00055 2.08336 A20 2.09890 -0.00001 -0.00018 -0.00028 -0.00046 2.09844 A21 2.07384 0.00000 -0.00038 0.00016 -0.00022 2.07361 A22 1.94957 -0.00001 0.00010 -0.00009 0.00000 1.94957 A23 1.94299 0.00000 0.00010 0.00002 0.00012 1.94310 A24 1.95348 0.00000 -0.00016 0.00005 -0.00011 1.95337 A25 1.85200 0.00000 0.00015 -0.00001 0.00015 1.85215 A26 1.87130 0.00000 -0.00032 0.00008 -0.00024 1.87106 A27 1.88978 0.00000 0.00013 -0.00005 0.00008 1.88986 A28 1.92088 -0.00002 0.00012 0.00007 0.00019 1.92107 A29 1.92643 0.00000 0.00005 -0.00005 -0.00001 1.92642 A30 1.93503 0.00002 -0.00001 -0.00006 -0.00008 1.93496 A31 1.88768 0.00001 -0.00003 0.00000 -0.00004 1.88765 A32 1.88773 0.00001 -0.00021 0.00009 -0.00012 1.88760 A33 1.90502 -0.00001 0.00009 -0.00004 0.00005 1.90507 A34 1.92075 0.00001 -0.00005 0.00010 0.00005 1.92080 A35 1.77010 -0.00001 0.00020 -0.00022 -0.00002 1.77008 D1 0.92348 0.00000 -0.00093 -0.00023 -0.00116 0.92232 D2 3.11861 -0.00001 -0.00043 -0.00052 -0.00095 3.11766 D3 -1.02016 0.00000 -0.00082 -0.00037 -0.00120 -1.02135 D4 -1.17923 -0.00001 -0.00085 -0.00024 -0.00109 -1.18032 D5 1.01590 -0.00002 -0.00035 -0.00052 -0.00088 1.01502 D6 -3.12287 -0.00001 -0.00075 -0.00038 -0.00112 -3.12399 D7 3.01780 0.00000 -0.00099 -0.00018 -0.00117 3.01663 D8 -1.07026 -0.00001 -0.00049 -0.00047 -0.00096 -1.07122 D9 1.07416 0.00000 -0.00088 -0.00032 -0.00120 1.07296 D10 -1.03730 0.00000 -0.00024 0.00042 0.00018 -1.03712 D11 -3.01772 0.00000 0.00030 0.00049 0.00079 -3.01693 D12 1.11749 0.00000 0.00011 0.00048 0.00059 1.11808 D13 3.04600 0.00000 -0.00056 0.00064 0.00009 3.04609 D14 1.06558 0.00000 -0.00001 0.00071 0.00070 1.06628 D15 -1.08240 0.00000 -0.00020 0.00070 0.00049 -1.08190 D16 1.00076 -0.00001 -0.00045 0.00056 0.00011 1.00087 D17 -0.97966 -0.00001 0.00010 0.00063 0.00072 -0.97894 D18 -3.12764 -0.00001 -0.00010 0.00061 0.00052 -3.12712 D19 -1.11688 -0.00002 -0.00023 0.00001 -0.00022 -1.11710 D20 3.08400 -0.00001 -0.00029 0.00000 -0.00029 3.08372 D21 0.97091 -0.00001 -0.00043 0.00013 -0.00030 0.97062 D22 1.08651 -0.00001 0.00019 -0.00024 -0.00005 1.08646 D23 -0.99579 0.00000 0.00014 -0.00025 -0.00012 -0.99591 D24 -3.10888 0.00000 0.00000 -0.00013 -0.00013 -3.10901 D25 3.02856 -0.00001 0.00018 -0.00015 0.00004 3.02859 D26 0.94625 0.00000 0.00012 -0.00015 -0.00003 0.94622 D27 -1.16684 0.00000 -0.00001 -0.00003 -0.00004 -1.16688 D28 -1.05935 0.00000 0.00049 -0.00085 -0.00036 -1.05971 D29 -3.12794 -0.00001 0.00041 -0.00083 -0.00042 -3.12836 D30 1.09903 0.00000 0.00018 -0.00076 -0.00058 1.09845 D31 -0.59459 0.00001 0.01219 0.00529 0.01748 -0.57711 D32 2.80031 0.00001 0.01334 0.00477 0.01811 2.81842 D33 1.53258 0.00001 0.01263 0.00545 0.01808 1.55066 D34 -1.35571 0.00001 0.01378 0.00493 0.01871 -1.33700 D35 -2.72989 0.00000 0.01192 0.00524 0.01715 -2.71274 D36 0.66501 0.00001 0.01307 0.00472 0.01778 0.68279 D37 1.18746 0.00001 0.00800 -0.00078 0.00722 1.19468 D38 -0.87945 0.00001 0.00768 -0.00072 0.00696 -0.87249 D39 -2.99714 0.00000 0.00755 -0.00070 0.00684 -2.99029 D40 -1.70212 0.00001 0.00905 -0.00131 0.00774 -1.69438 D41 2.51416 0.00001 0.00872 -0.00125 0.00747 2.52163 D42 0.39647 0.00001 0.00859 -0.00123 0.00736 0.40383 D43 -1.85155 0.00001 -0.00106 0.00176 0.00070 -1.85085 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.050538 0.001800 NO RMS Displacement 0.010188 0.001200 NO Predicted change in Energy=-5.354246D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.669413 1.631470 -1.490574 2 6 0 -0.772227 1.547847 -0.408908 3 1 0 -0.073172 2.237122 0.063366 4 1 0 -1.780864 1.846782 -0.130931 5 6 0 -0.506057 0.117501 0.039287 6 6 0 0.835938 -0.411507 -0.481861 7 1 0 0.802842 -0.367676 -1.580749 8 1 0 0.904089 -1.475769 -0.233853 9 6 0 2.038650 0.296393 0.027809 10 1 0 1.981012 1.355989 0.238856 11 6 0 3.374420 -0.344320 -0.056468 12 1 0 3.718675 -0.431022 -1.096579 13 1 0 3.353141 -1.362767 0.342334 14 1 0 4.130956 0.219753 0.487290 15 6 0 -0.608386 -0.028945 1.551396 16 1 0 0.166201 0.563276 2.037660 17 1 0 -0.471919 -1.071498 1.842130 18 1 0 -1.576401 0.318305 1.910147 19 8 0 -1.426574 -0.777329 -0.615923 20 8 0 -2.765465 -0.438718 -0.271051 21 1 0 -2.991501 -1.149997 0.335748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089755 0.000000 3 H 1.771171 1.089413 0.000000 4 H 1.769269 1.088109 1.762478 0.000000 5 C 2.158533 1.522372 2.163508 2.155115 0.000000 6 C 2.730813 2.535860 2.852891 3.474287 1.533752 7 H 2.484402 2.742860 3.202419 3.698829 2.138488 8 H 3.702728 3.461637 3.850836 4.273045 2.145140 9 C 3.379575 3.107714 2.868360 4.125238 2.551014 10 H 3.176723 2.834913 2.242067 3.811736 2.785534 11 C 4.723664 4.571564 4.308607 5.602091 3.909035 12 H 4.864609 4.955503 4.779390 6.030406 4.409017 13 H 5.339096 5.104380 4.977615 6.073153 4.144447 14 H 5.380375 5.158314 4.682326 6.162713 4.659727 15 C 3.466163 2.521093 2.763286 2.779079 1.522626 16 H 3.779911 2.799236 2.599404 3.184530 2.155028 17 H 4.295574 3.466745 3.777561 3.758013 2.159890 18 H 3.756585 2.745266 3.058130 2.558133 2.164734 19 O 2.672194 2.424349 3.373433 2.691969 1.441309 20 O 3.188472 2.817525 3.810565 2.492506 2.347470 21 H 4.057598 3.571842 4.479220 3.265596 2.805685 6 7 8 9 10 6 C 0.000000 7 H 1.100260 0.000000 8 H 1.094900 1.747069 0.000000 9 C 1.485733 2.134401 2.120437 0.000000 10 H 2.225909 2.769489 3.066280 1.081946 0.000000 11 C 2.574756 2.989481 2.722899 1.483879 2.218075 12 H 2.947615 2.956436 3.123729 2.148456 2.827767 13 H 2.814339 3.345516 2.518455 2.140006 3.047143 14 H 3.492118 3.962096 3.715846 2.143534 2.444383 15 C 2.523203 3.452048 2.750998 3.071475 3.216487 16 H 2.783296 3.790102 3.140375 2.759855 2.675376 17 H 2.747182 3.719742 2.523199 3.386125 3.805266 18 H 3.474724 4.279921 3.737414 4.075816 4.065119 19 O 2.295814 2.463534 2.462882 3.684433 4.110151 20 O 3.607671 3.801733 3.813462 4.869213 5.100003 21 H 3.982856 4.322271 3.950468 5.243023 5.569133 11 12 13 14 15 11 C 0.000000 12 H 1.099027 0.000000 13 H 1.093951 1.752779 0.000000 14 H 1.089127 1.761285 1.769288 0.000000 15 C 4.306673 5.088899 4.351391 4.863695 0.000000 16 H 3.937230 4.840678 4.091499 4.270941 1.089570 17 H 4.350607 5.158225 4.118896 4.968840 1.090901 18 H 5.368173 6.135122 5.439157 5.882870 1.089192 19 O 4.852838 5.179242 4.909855 5.753033 2.434499 20 O 6.144360 6.536485 6.218316 6.969167 2.853458 21 H 6.428678 6.898909 6.348212 7.254555 2.900654 16 17 18 19 20 16 H 0.000000 17 H 1.765762 0.000000 18 H 1.764350 1.776530 0.000000 19 O 3.372782 2.653286 2.757515 0.000000 20 O 3.863782 3.182185 2.597034 1.423455 0.000000 21 H 3.975285 2.936604 2.576267 1.869106 0.961881 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.671965 1.542219 -1.583149 2 6 0 -0.771465 1.527026 -0.498053 3 1 0 -0.069058 2.242633 -0.072199 4 1 0 -1.778398 1.845698 -0.236294 5 6 0 -0.507604 0.126923 0.038328 6 6 0 0.831283 -0.437592 -0.452690 7 1 0 0.794714 -0.462809 -1.552053 8 1 0 0.897439 -1.484354 -0.138495 9 6 0 2.037515 0.297525 0.007756 10 1 0 1.983359 1.368448 0.151968 11 6 0 3.371309 -0.351003 -0.040216 12 1 0 3.711936 -0.503872 -1.073882 13 1 0 3.348649 -1.342311 0.421870 14 1 0 4.131101 0.243979 0.464671 15 6 0 -0.605379 0.076081 1.556961 16 1 0 0.172349 0.695491 2.002644 17 1 0 -0.470712 -0.946524 1.912221 18 1 0 -1.571300 0.447933 1.896171 19 8 0 -1.432611 -0.804698 -0.556496 20 8 0 -2.769472 -0.441290 -0.229447 21 1 0 -2.995398 -1.112386 0.421553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0430484 1.0407538 1.0219953 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 408.5641880599 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 = 408.5511942216 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 Initial guess from the checkpoint file: "2-mp-15-p15-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008665 0.000445 0.000069 Ang= 0.99 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) = -386.794718253 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0061 = 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 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 0.000006778 0.000008838 0.000024557 2 6 -0.000001240 -0.000006813 -0.000047042 3 1 -0.000018697 -0.000000920 0.000001125 4 1 0.000014521 -0.000008815 0.000003891 5 6 -0.000005083 -0.000001690 0.000026143 6 6 -0.000027301 -0.000045445 -0.000032323 7 1 0.000019978 -0.000002304 0.000024622 8 1 0.000002574 0.000019112 0.000007429 9 6 0.000020040 0.000028149 -0.000007098 10 1 -0.000006396 -0.000012622 -0.000003340 11 6 0.000021860 -0.000011337 -0.000003662 12 1 -0.000016437 0.000007988 0.000017621 13 1 -0.000001788 0.000019528 -0.000007286 14 1 -0.000012052 -0.000015389 -0.000007077 15 6 -0.000020412 0.000028449 0.000030355 16 1 -0.000003148 -0.000024772 -0.000023428 17 1 -0.000007045 0.000013048 -0.000001262 18 1 0.000021875 -0.000019142 -0.000002286 19 8 0.000046742 0.000024863 -0.000015096 20 8 -0.000044112 -0.000056639 0.000061552 21 1 0.000009343 0.000055914 -0.000047399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061552 RMS 0.000023592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073596 RMS 0.000013252 Search for a local minimum. Step number 15 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.27D-06 DEPred=-5.35D-08 R= 2.38D+01 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 8.4853D-01 1.4245D-01 Trust test= 2.38D+01 RLast= 4.75D-02 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00068 0.00199 0.00352 0.00400 Eigenvalues --- 0.00760 0.00923 0.01367 0.03839 0.04399 Eigenvalues --- 0.05449 0.05549 0.05605 0.05659 0.05830 Eigenvalues --- 0.06879 0.07057 0.07270 0.07856 0.09951 Eigenvalues --- 0.13379 0.15341 0.15564 0.15913 0.15997 Eigenvalues --- 0.16005 0.16013 0.16018 0.16064 0.16119 Eigenvalues --- 0.16211 0.16543 0.17157 0.17841 0.21763 Eigenvalues --- 0.23383 0.26433 0.29420 0.29462 0.31239 Eigenvalues --- 0.32971 0.32998 0.33180 0.33704 0.33740 Eigenvalues --- 0.34062 0.34129 0.34177 0.34230 0.34363 Eigenvalues --- 0.34530 0.34807 0.35778 0.36237 0.39327 Eigenvalues --- 0.44093 0.62808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.13971342D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.47237 0.07611 -2.09717 1.70410 -0.15541 Iteration 1 RMS(Cart)= 0.00494579 RMS(Int)= 0.00001129 Iteration 2 RMS(Cart)= 0.00001550 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 2.05934 -0.00002 -0.00002 -0.00002 -0.00005 2.05929 R2 2.05869 -0.00001 0.00000 -0.00002 -0.00002 2.05867 R3 2.05623 -0.00001 0.00000 -0.00002 -0.00003 2.05620 R4 2.87687 0.00000 -0.00004 0.00005 0.00001 2.87688 R5 2.89837 0.00001 -0.00022 0.00001 -0.00021 2.89817 R6 2.87735 0.00000 -0.00005 0.00006 0.00001 2.87736 R7 2.72368 -0.00002 0.00013 -0.00008 0.00004 2.72372 R8 2.07919 -0.00003 0.00004 -0.00005 -0.00001 2.07918 R9 2.06906 -0.00002 0.00008 0.00000 0.00008 2.06914 R10 2.80763 0.00001 -0.00006 0.00004 -0.00002 2.80760 R11 2.04458 -0.00001 -0.00002 -0.00003 -0.00005 2.04454 R12 2.80413 -0.00001 -0.00003 0.00000 -0.00003 2.80409 R13 2.07686 -0.00002 0.00001 -0.00004 -0.00003 2.07683 R14 2.06727 -0.00002 -0.00004 -0.00003 -0.00007 2.06719 R15 2.05815 -0.00002 0.00000 -0.00002 -0.00002 2.05813 R16 2.05899 -0.00003 0.00000 -0.00005 -0.00005 2.05894 R17 2.06150 -0.00001 -0.00001 -0.00001 -0.00002 2.06149 R18 2.05827 -0.00003 -0.00002 -0.00004 -0.00006 2.05821 R19 2.68994 0.00004 -0.00007 0.00011 0.00003 2.68997 R20 1.81769 -0.00007 -0.00001 -0.00007 -0.00008 1.81761 A1 1.89780 -0.00001 -0.00002 -0.00003 -0.00004 1.89776 A2 1.89647 0.00000 0.00008 0.00001 0.00010 1.89656 A3 1.92604 0.00002 0.00013 0.00004 0.00017 1.92622 A4 1.88625 0.00000 0.00000 -0.00008 -0.00008 1.88617 A5 1.93332 0.00001 0.00007 0.00001 0.00009 1.93341 A6 1.92301 -0.00002 -0.00028 0.00004 -0.00024 1.92277 A7 1.95736 0.00000 0.00017 -0.00004 0.00013 1.95749 A8 1.95087 0.00000 -0.00009 0.00013 0.00004 1.95091 A9 1.91539 -0.00001 -0.00018 -0.00004 -0.00022 1.91518 A10 1.94236 0.00000 0.00006 0.00000 0.00006 1.94241 A11 1.76218 0.00000 0.00010 -0.00017 -0.00008 1.76210 A12 1.92711 0.00001 -0.00005 0.00010 0.00004 1.92715 A13 1.87476 0.00002 0.00010 0.00013 0.00023 1.87499 A14 1.88889 0.00000 0.00015 -0.00004 0.00011 1.88900 A15 2.01241 0.00000 0.00012 0.00003 0.00015 2.01256 A16 1.84089 0.00000 -0.00028 0.00003 -0.00026 1.84064 A17 1.92622 -0.00002 -0.00011 -0.00011 -0.00022 1.92600 A18 1.91245 0.00000 -0.00001 -0.00004 -0.00005 1.91240 A19 2.08336 0.00000 0.00019 0.00008 0.00027 2.08363 A20 2.09844 -0.00001 -0.00025 -0.00010 -0.00035 2.09808 A21 2.07361 0.00001 -0.00005 0.00006 0.00001 2.07363 A22 1.94957 -0.00002 -0.00005 -0.00008 -0.00014 1.94944 A23 1.94310 0.00000 0.00004 0.00000 0.00004 1.94314 A24 1.95337 0.00001 0.00000 0.00002 0.00002 1.95339 A25 1.85215 0.00001 0.00003 0.00006 0.00009 1.85224 A26 1.87106 0.00001 -0.00006 0.00002 -0.00003 1.87103 A27 1.88986 0.00000 0.00003 -0.00002 0.00002 1.88987 A28 1.92107 -0.00002 -0.00009 0.00002 -0.00008 1.92099 A29 1.92642 0.00000 -0.00007 0.00003 -0.00005 1.92637 A30 1.93496 0.00002 0.00016 -0.00001 0.00015 1.93510 A31 1.88765 0.00000 -0.00004 -0.00004 -0.00008 1.88757 A32 1.88760 0.00001 0.00006 0.00006 0.00011 1.88772 A33 1.90507 -0.00001 -0.00001 -0.00005 -0.00006 1.90501 A34 1.92080 0.00001 -0.00002 0.00001 -0.00002 1.92078 A35 1.77008 0.00001 0.00012 -0.00009 0.00002 1.77011 D1 0.92232 -0.00001 -0.00245 0.00000 -0.00245 0.91987 D2 3.11766 -0.00001 -0.00231 0.00007 -0.00223 3.11542 D3 -1.02135 0.00000 -0.00256 0.00026 -0.00231 -1.02366 D4 -1.18032 -0.00001 -0.00257 0.00000 -0.00257 -1.18289 D5 1.01502 -0.00001 -0.00242 0.00007 -0.00235 1.01267 D6 -3.12399 -0.00001 -0.00268 0.00025 -0.00243 -3.12642 D7 3.01663 0.00000 -0.00244 0.00007 -0.00237 3.01425 D8 -1.07122 0.00000 -0.00229 0.00014 -0.00216 -1.07338 D9 1.07296 0.00000 -0.00255 0.00032 -0.00223 1.07073 D10 -1.03712 0.00001 -0.00149 -0.00022 -0.00170 -1.03882 D11 -3.01693 0.00000 -0.00128 -0.00029 -0.00157 -3.01850 D12 1.11808 0.00000 -0.00146 -0.00024 -0.00170 1.11637 D13 3.04609 0.00000 -0.00155 -0.00036 -0.00190 3.04418 D14 1.06628 -0.00001 -0.00134 -0.00043 -0.00178 1.06450 D15 -1.08190 -0.00001 -0.00153 -0.00038 -0.00191 -1.08381 D16 1.00087 0.00000 -0.00157 -0.00037 -0.00194 0.99893 D17 -0.97894 -0.00001 -0.00136 -0.00045 -0.00181 -0.98075 D18 -3.12712 -0.00001 -0.00154 -0.00040 -0.00194 -3.12906 D19 -1.11710 -0.00001 -0.00180 0.00014 -0.00166 -1.11876 D20 3.08372 0.00000 -0.00164 0.00015 -0.00149 3.08223 D21 0.97062 0.00000 -0.00169 0.00021 -0.00148 0.96914 D22 1.08646 -0.00001 -0.00159 0.00018 -0.00141 1.08505 D23 -0.99591 0.00000 -0.00143 0.00020 -0.00123 -0.99714 D24 -3.10901 0.00000 -0.00148 0.00026 -0.00122 -3.11023 D25 3.02859 -0.00001 -0.00147 0.00003 -0.00144 3.02715 D26 0.94622 0.00000 -0.00131 0.00004 -0.00127 0.94496 D27 -1.16688 0.00000 -0.00136 0.00010 -0.00126 -1.16814 D28 -1.05971 -0.00001 -0.00098 0.00008 -0.00090 -1.06061 D29 -3.12836 0.00000 -0.00115 0.00023 -0.00092 -3.12928 D30 1.09845 0.00000 -0.00125 0.00028 -0.00097 1.09748 D31 -0.57711 0.00000 0.00711 0.00146 0.00857 -0.56854 D32 2.81842 0.00000 0.00764 0.00125 0.00889 2.82731 D33 1.55066 0.00001 0.00725 0.00157 0.00882 1.55947 D34 -1.33700 0.00001 0.00778 0.00136 0.00914 -1.32786 D35 -2.71274 0.00000 0.00684 0.00151 0.00835 -2.70438 D36 0.68279 0.00000 0.00737 0.00131 0.00868 0.69147 D37 1.19468 0.00000 0.00233 0.00045 0.00277 1.19745 D38 -0.87249 0.00000 0.00229 0.00043 0.00272 -0.86977 D39 -2.99029 0.00000 0.00222 0.00044 0.00265 -2.98764 D40 -1.69438 0.00000 0.00281 0.00024 0.00305 -1.69132 D41 2.52163 0.00001 0.00278 0.00022 0.00300 2.52463 D42 0.40383 0.00000 0.00270 0.00023 0.00294 0.40677 D43 -1.85085 -0.00001 0.00055 -0.00143 -0.00087 -1.85173 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.021808 0.001800 NO RMS Displacement 0.004946 0.001200 NO Predicted change in Energy=-1.603975D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.663383 1.630156 -1.491047 2 6 0 -0.770324 1.547121 -0.409760 3 1 0 -0.073117 2.236707 0.064758 4 1 0 -1.779981 1.846182 -0.135702 5 6 0 -0.506087 0.117045 0.040455 6 6 0 0.836122 -0.413850 -0.477894 7 1 0 0.804383 -0.373042 -1.576933 8 1 0 0.903654 -1.477549 -0.227133 9 6 0 2.038726 0.294793 0.030962 10 1 0 1.979479 1.353314 0.246779 11 6 0 3.375590 -0.342549 -0.060878 12 1 0 3.717506 -0.421132 -1.102387 13 1 0 3.357363 -1.363776 0.330793 14 1 0 4.132248 0.219273 0.485016 15 6 0 -0.611160 -0.027733 1.552542 16 1 0 0.164117 0.563053 2.039389 17 1 0 -0.477525 -1.070321 1.844428 18 1 0 -1.578885 0.322003 1.909558 19 8 0 -1.426383 -0.777518 -0.615477 20 8 0 -2.765482 -0.437981 -0.272252 21 1 0 -2.992914 -1.149304 0.333907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089731 0.000000 3 H 1.771115 1.089400 0.000000 4 H 1.769299 1.088096 1.762407 0.000000 5 C 2.158644 1.522377 2.163566 2.154937 0.000000 6 C 2.730010 2.535886 2.854232 3.474023 1.533643 7 H 2.484856 2.743906 3.205611 3.698789 2.138565 8 H 3.702824 3.461817 3.851620 4.272873 2.145157 9 C 3.376551 3.106979 2.869155 4.125179 2.551030 10 H 3.175122 2.833729 2.242023 3.810873 2.783697 11 C 4.717017 4.569592 4.308356 5.601434 3.910104 12 H 4.852940 4.949178 4.774427 6.024745 4.408453 13 H 5.333772 5.104854 4.980205 6.075669 4.147694 14 H 5.375266 5.157423 4.683134 6.163325 4.660712 15 C 3.466231 2.521136 2.762368 2.779904 1.522632 16 H 3.779873 2.799982 2.599338 3.186998 2.154956 17 H 4.295639 3.466712 3.777195 3.758097 2.159854 18 H 3.756797 2.744799 3.055603 2.558642 2.164821 19 O 2.673142 2.424186 3.373366 2.690542 1.441331 20 O 3.190842 2.817835 3.810034 2.491437 2.347489 21 H 4.059873 3.572626 4.479143 3.265681 2.806075 6 7 8 9 10 6 C 0.000000 7 H 1.100254 0.000000 8 H 1.094941 1.746926 0.000000 9 C 1.485720 2.134228 2.120423 0.000000 10 H 2.226047 2.772558 3.065253 1.081921 0.000000 11 C 2.574468 2.985039 2.725130 1.483862 2.218047 12 H 2.948291 2.951913 3.130471 2.148332 2.826596 13 H 2.813003 3.337466 2.518911 2.139989 3.047655 14 H 3.491774 3.959439 3.716205 2.143526 2.444835 15 C 2.523170 3.452045 2.750249 3.072641 3.213055 16 H 2.782561 3.789986 3.138167 2.760416 2.670862 17 H 2.747691 3.719569 2.522866 3.388763 3.803072 18 H 3.474718 4.280032 3.737223 4.076392 4.060836 19 O 2.295673 2.462583 2.463722 3.684388 4.108994 20 O 3.607551 3.801361 3.813829 4.869220 5.098312 21 H 3.982641 4.321268 3.950411 5.243528 5.567349 11 12 13 14 15 11 C 0.000000 12 H 1.099010 0.000000 13 H 1.093912 1.752794 0.000000 14 H 1.089117 1.761243 1.769259 0.000000 15 C 4.312356 5.093208 4.361979 4.868321 0.000000 16 H 3.942689 4.844167 4.102291 4.275549 1.089543 17 H 4.359626 5.167538 4.133228 4.976049 1.090892 18 H 5.373181 6.138063 5.449852 5.887012 1.089159 19 O 4.853424 5.179159 4.911553 5.753526 2.434558 20 O 6.145450 6.535942 6.221735 6.970231 2.852942 21 H 6.431528 6.900935 6.353898 7.256980 2.900990 16 17 18 19 20 16 H 0.000000 17 H 1.765680 0.000000 18 H 1.764374 1.776458 0.000000 19 O 3.372704 2.652771 2.758261 0.000000 20 O 3.863716 3.180398 2.597284 1.423473 0.000000 21 H 3.975887 2.935147 2.578158 1.869110 0.961838 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.665019 1.528833 -1.595912 2 6 0 -0.769204 1.522543 -0.511191 3 1 0 -0.068778 2.241793 -0.088253 4 1 0 -1.777267 1.843171 -0.256316 5 6 0 -0.507697 0.126983 0.038044 6 6 0 0.831596 -0.443106 -0.445021 7 1 0 0.796936 -0.479777 -1.544117 8 1 0 0.896866 -1.486678 -0.120068 9 6 0 2.037563 0.296075 0.009533 10 1 0 1.981852 1.367347 0.150340 11 6 0 3.372394 -0.350116 -0.040567 12 1 0 3.711213 -0.502933 -1.074816 13 1 0 3.352412 -1.341134 0.422170 14 1 0 4.132113 0.246544 0.462424 15 6 0 -0.608997 0.089466 1.556840 16 1 0 0.169259 0.710800 1.998840 17 1 0 -0.477452 -0.930345 1.921157 18 1 0 -1.574757 0.466366 1.890786 19 8 0 -1.432282 -0.808859 -0.550834 20 8 0 -2.769480 -0.442004 -0.228974 21 1 0 -2.997211 -1.108152 0.426403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0438128 1.0404753 1.0217604 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 408.5575313725 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 = 408.5445383337 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p15-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003930 0.000288 0.000087 Ang= 0.45 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) = -386.794718602 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0061 = 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 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 0.000002107 0.000000925 0.000010945 2 6 0.000005164 0.000000262 -0.000016584 3 1 -0.000005993 0.000004017 0.000000394 4 1 0.000007479 0.000000161 0.000003068 5 6 -0.000032259 -0.000015924 0.000000521 6 6 -0.000005633 -0.000024884 -0.000020499 7 1 0.000006172 0.000004250 0.000013874 8 1 0.000001036 0.000007784 0.000003515 9 6 0.000011536 0.000018378 -0.000000831 10 1 -0.000003978 -0.000003653 -0.000000487 11 6 0.000014797 -0.000006504 0.000001965 12 1 -0.000006739 0.000002183 0.000005912 13 1 -0.000000685 0.000007119 -0.000001364 14 1 -0.000003452 -0.000006859 -0.000003718 15 6 -0.000001533 0.000015999 0.000013531 16 1 0.000000763 -0.000008577 -0.000008338 17 1 -0.000003184 0.000005784 -0.000002473 18 1 0.000006353 -0.000010113 -0.000004098 19 8 0.000028876 0.000007427 -0.000003383 20 8 -0.000031167 -0.000023195 0.000027899 21 1 0.000010339 0.000025421 -0.000019848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032259 RMS 0.000012175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033834 RMS 0.000006220 Search for a local minimum. Step number 16 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.49D-07 DEPred=-1.60D-07 R= 2.18D+00 Trust test= 2.18D+00 RLast= 2.47D-02 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00076 0.00134 0.00352 0.00407 Eigenvalues --- 0.00765 0.00920 0.01359 0.03840 0.04441 Eigenvalues --- 0.05435 0.05551 0.05601 0.05661 0.05721 Eigenvalues --- 0.06852 0.07057 0.07252 0.07870 0.09888 Eigenvalues --- 0.13356 0.15349 0.15598 0.15907 0.15998 Eigenvalues --- 0.16008 0.16012 0.16025 0.16039 0.16080 Eigenvalues --- 0.16253 0.16370 0.17145 0.18016 0.21687 Eigenvalues --- 0.23405 0.26435 0.29462 0.29477 0.31269 Eigenvalues --- 0.32961 0.32999 0.33132 0.33700 0.33726 Eigenvalues --- 0.34064 0.34129 0.34186 0.34244 0.34347 Eigenvalues --- 0.34515 0.34875 0.35617 0.36421 0.37869 Eigenvalues --- 0.43993 0.57806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.68516470D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05954 0.01669 -0.33253 0.26741 -0.01111 Iteration 1 RMS(Cart)= 0.00081176 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05929 -0.00001 -0.00001 -0.00001 -0.00003 2.05926 R2 2.05867 0.00000 0.00000 0.00000 0.00000 2.05867 R3 2.05620 -0.00001 -0.00001 0.00000 -0.00001 2.05619 R4 2.87688 0.00000 0.00000 0.00001 0.00001 2.87688 R5 2.89817 0.00001 0.00001 0.00005 0.00006 2.89823 R6 2.87736 0.00000 0.00000 -0.00001 -0.00001 2.87735 R7 2.72372 -0.00001 0.00000 -0.00005 -0.00004 2.72368 R8 2.07918 -0.00001 -0.00002 -0.00002 -0.00004 2.07913 R9 2.06914 -0.00001 -0.00002 -0.00001 -0.00003 2.06910 R10 2.80760 0.00001 0.00002 0.00004 0.00006 2.80766 R11 2.04454 0.00000 -0.00001 0.00000 -0.00001 2.04452 R12 2.80409 0.00001 0.00000 0.00002 0.00002 2.80411 R13 2.07683 -0.00001 -0.00002 0.00000 -0.00002 2.07680 R14 2.06719 -0.00001 0.00000 -0.00002 -0.00002 2.06717 R15 2.05813 -0.00001 -0.00002 0.00000 -0.00002 2.05811 R16 2.05894 -0.00001 -0.00001 -0.00001 -0.00002 2.05892 R17 2.06149 -0.00001 0.00000 -0.00001 -0.00001 2.06148 R18 2.05821 -0.00001 -0.00003 -0.00001 -0.00003 2.05818 R19 2.68997 0.00002 0.00002 0.00004 0.00006 2.69004 R20 1.81761 -0.00003 -0.00003 -0.00003 -0.00006 1.81755 A1 1.89776 0.00000 0.00001 0.00000 0.00001 1.89776 A2 1.89656 0.00000 0.00003 0.00001 0.00004 1.89660 A3 1.92622 0.00000 0.00007 -0.00001 0.00006 1.92627 A4 1.88617 -0.00001 -0.00004 -0.00003 -0.00008 1.88609 A5 1.93341 0.00001 0.00003 0.00002 0.00005 1.93346 A6 1.92277 0.00000 -0.00009 0.00001 -0.00008 1.92270 A7 1.95749 0.00000 0.00003 -0.00002 0.00001 1.95750 A8 1.95091 0.00000 0.00000 -0.00002 -0.00002 1.95089 A9 1.91518 0.00000 -0.00003 0.00003 0.00000 1.91518 A10 1.94241 0.00000 -0.00006 -0.00003 -0.00009 1.94233 A11 1.76210 0.00000 0.00000 0.00003 0.00004 1.76214 A12 1.92715 0.00000 0.00006 0.00000 0.00007 1.92722 A13 1.87499 0.00000 -0.00001 0.00001 0.00000 1.87499 A14 1.88900 0.00000 0.00003 -0.00001 0.00002 1.88902 A15 2.01256 0.00000 -0.00002 -0.00001 -0.00003 2.01253 A16 1.84064 0.00000 0.00005 0.00005 0.00010 1.84073 A17 1.92600 -0.00001 -0.00005 -0.00003 -0.00007 1.92593 A18 1.91240 0.00000 0.00001 0.00000 0.00000 1.91240 A19 2.08363 0.00000 -0.00003 -0.00002 -0.00005 2.08358 A20 2.09808 -0.00001 -0.00003 0.00002 -0.00001 2.09808 A21 2.07363 0.00001 0.00005 0.00000 0.00005 2.07367 A22 1.94944 -0.00001 -0.00004 -0.00002 -0.00006 1.94938 A23 1.94314 0.00000 -0.00001 -0.00001 -0.00001 1.94313 A24 1.95339 0.00001 0.00003 0.00001 0.00004 1.95344 A25 1.85224 0.00000 -0.00002 0.00003 0.00001 1.85226 A26 1.87103 0.00000 0.00005 -0.00002 0.00002 1.87105 A27 1.88987 0.00000 -0.00001 0.00001 -0.00001 1.88987 A28 1.92099 -0.00001 -0.00007 -0.00001 -0.00009 1.92090 A29 1.92637 0.00000 -0.00003 -0.00002 -0.00005 1.92633 A30 1.93510 0.00000 0.00007 0.00001 0.00008 1.93518 A31 1.88757 0.00000 -0.00002 0.00000 -0.00002 1.88755 A32 1.88772 0.00001 0.00007 0.00004 0.00011 1.88783 A33 1.90501 0.00000 -0.00002 -0.00002 -0.00004 1.90497 A34 1.92078 0.00000 0.00002 -0.00001 0.00000 1.92079 A35 1.77011 0.00000 -0.00002 0.00001 -0.00001 1.77010 D1 0.91987 0.00000 -0.00081 0.00009 -0.00071 0.91915 D2 3.11542 0.00000 -0.00087 0.00003 -0.00084 3.11459 D3 -1.02366 0.00000 -0.00081 0.00004 -0.00076 -1.02442 D4 -1.18289 0.00000 -0.00088 0.00009 -0.00079 -1.18368 D5 1.01267 0.00000 -0.00094 0.00002 -0.00092 1.01175 D6 -3.12642 0.00000 -0.00088 0.00004 -0.00084 -3.12726 D7 3.01425 0.00000 -0.00079 0.00011 -0.00068 3.01357 D8 -1.07338 0.00000 -0.00085 0.00005 -0.00080 -1.07418 D9 1.07073 0.00000 -0.00079 0.00006 -0.00073 1.07000 D10 -1.03882 0.00000 -0.00056 -0.00003 -0.00059 -1.03941 D11 -3.01850 0.00000 -0.00062 -0.00009 -0.00071 -3.01921 D12 1.11637 0.00000 -0.00064 -0.00007 -0.00071 1.11567 D13 3.04418 0.00000 -0.00053 0.00003 -0.00050 3.04368 D14 1.06450 0.00000 -0.00060 -0.00003 -0.00062 1.06388 D15 -1.08381 0.00000 -0.00061 -0.00001 -0.00062 -1.08443 D16 0.99893 0.00000 -0.00058 0.00001 -0.00056 0.99836 D17 -0.98075 0.00000 -0.00064 -0.00004 -0.00069 -0.98144 D18 -3.12906 0.00000 -0.00066 -0.00002 -0.00068 -3.12974 D19 -1.11876 0.00000 -0.00072 0.00003 -0.00069 -1.11945 D20 3.08223 0.00000 -0.00063 0.00005 -0.00058 3.08165 D21 0.96914 0.00000 -0.00063 0.00008 -0.00055 0.96859 D22 1.08505 -0.00001 -0.00073 -0.00003 -0.00076 1.08430 D23 -0.99714 0.00000 -0.00065 -0.00001 -0.00065 -0.99779 D24 -3.11023 0.00000 -0.00064 0.00002 -0.00062 -3.11085 D25 3.02715 0.00000 -0.00072 0.00000 -0.00072 3.02643 D26 0.94496 0.00000 -0.00064 0.00002 -0.00062 0.94434 D27 -1.16814 0.00000 -0.00064 0.00005 -0.00059 -1.16872 D28 -1.06061 -0.00001 -0.00037 -0.00018 -0.00055 -1.06115 D29 -3.12928 0.00000 -0.00039 -0.00019 -0.00058 -3.12986 D30 1.09748 0.00000 -0.00035 -0.00018 -0.00053 1.09695 D31 -0.56854 0.00000 -0.00074 -0.00032 -0.00106 -0.56960 D32 2.82731 0.00000 -0.00073 -0.00029 -0.00102 2.82629 D33 1.55947 0.00000 -0.00080 -0.00034 -0.00115 1.55833 D34 -1.32786 0.00000 -0.00080 -0.00031 -0.00111 -1.32897 D35 -2.70438 0.00000 -0.00076 -0.00030 -0.00106 -2.70545 D36 0.69147 0.00000 -0.00076 -0.00026 -0.00102 0.69044 D37 1.19745 0.00000 -0.00083 0.00067 -0.00016 1.19729 D38 -0.86977 0.00000 -0.00077 0.00064 -0.00013 -0.86990 D39 -2.98764 0.00000 -0.00077 0.00063 -0.00014 -2.98778 D40 -1.69132 0.00000 -0.00081 0.00070 -0.00011 -1.69143 D41 2.52463 0.00000 -0.00076 0.00068 -0.00008 2.52456 D42 0.40677 0.00000 -0.00076 0.00067 -0.00009 0.40668 D43 -1.85173 0.00000 0.00029 0.00021 0.00050 -1.85123 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003862 0.001800 NO RMS Displacement 0.000812 0.001200 YES Predicted change in Energy=-1.386570D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.662590 1.630856 -1.490651 2 6 0 -0.770246 1.547302 -0.409490 3 1 0 -0.073525 2.236826 0.065828 4 1 0 -1.780124 1.846058 -0.135936 5 6 0 -0.506141 0.117068 0.040316 6 6 0 0.836055 -0.413821 -0.478171 7 1 0 0.804104 -0.373268 -1.577189 8 1 0 0.903812 -1.477409 -0.227080 9 6 0 2.038670 0.295205 0.030213 10 1 0 1.979517 1.353988 0.244735 11 6 0 3.375447 -0.342502 -0.060518 12 1 0 3.717510 -0.422474 -1.101860 13 1 0 3.356931 -1.363215 0.332450 14 1 0 4.132114 0.219846 0.484799 15 6 0 -0.611087 -0.028073 1.552372 16 1 0 0.164772 0.561966 2.039177 17 1 0 -0.478138 -1.070847 1.843884 18 1 0 -1.578485 0.322189 1.909706 19 8 0 -1.426537 -0.777201 -0.615826 20 8 0 -2.765590 -0.438071 -0.271884 21 1 0 -2.992520 -1.149533 0.334252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089716 0.000000 3 H 1.771108 1.089399 0.000000 4 H 1.769307 1.088091 1.762354 0.000000 5 C 2.158678 1.522382 2.163605 2.154880 0.000000 6 C 2.729790 2.535926 2.854681 3.473985 1.533676 7 H 2.484994 2.744210 3.206607 3.698764 2.138573 8 H 3.702909 3.461881 3.851821 4.272851 2.145186 9 C 3.375470 3.106621 2.869239 4.125039 2.551058 10 H 3.173160 2.833121 2.241961 3.810767 2.783928 11 C 4.716478 4.569454 4.308631 5.601375 3.909999 12 H 4.853102 4.949681 4.775701 6.025216 4.408503 13 H 5.333357 5.104426 4.979900 6.075208 4.147276 14 H 5.374247 5.157036 4.683070 6.163152 4.660637 15 C 3.466220 2.521118 2.761984 2.780180 1.522627 16 H 3.779780 2.800199 2.599241 3.187889 2.154879 17 H 4.295619 3.466659 3.777022 3.758084 2.159811 18 H 3.756847 2.744599 3.054608 2.558806 2.164859 19 O 2.673513 2.424171 3.373375 2.690132 1.441308 20 O 3.191937 2.818162 3.810032 2.491359 2.347501 21 H 4.060715 3.572754 4.478841 3.265662 2.805843 6 7 8 9 10 6 C 0.000000 7 H 1.100230 0.000000 8 H 1.094923 1.746959 0.000000 9 C 1.485752 2.134187 2.120439 0.000000 10 H 2.226039 2.772078 3.065381 1.081915 0.000000 11 C 2.574497 2.985472 2.724837 1.483871 2.218080 12 H 2.948194 2.952336 3.129700 2.148291 2.826616 13 H 2.813054 3.338209 2.518711 2.139980 3.047647 14 H 3.491827 3.959700 3.716097 2.143556 2.444909 15 C 2.523118 3.451968 2.749899 3.072896 3.214224 16 H 2.782054 3.789659 3.137061 2.760180 2.672194 17 H 2.747858 3.719477 2.522691 3.389664 3.804887 18 H 3.474719 4.280051 3.737139 4.076400 4.061541 19 O 2.295716 2.462345 2.464130 3.684438 4.108982 20 O 3.607629 3.801413 3.814019 4.869279 5.098472 21 H 3.982372 4.320943 3.950190 5.243337 5.567475 11 12 13 14 15 11 C 0.000000 12 H 1.098997 0.000000 13 H 1.093902 1.752785 0.000000 14 H 1.089106 1.761238 1.769237 0.000000 15 C 4.311929 5.092863 4.360732 4.868176 0.000000 16 H 3.941474 4.843262 4.099892 4.274686 1.089533 17 H 4.359742 5.167326 4.132513 4.976688 1.090886 18 H 5.372619 6.137721 5.448546 5.886576 1.089141 19 O 4.853491 5.179119 4.911639 5.753614 2.434591 20 O 6.145417 6.536030 6.221445 6.970204 2.852699 21 H 6.431030 6.900401 6.353046 7.256602 2.900467 16 17 18 19 20 16 H 0.000000 17 H 1.765658 0.000000 18 H 1.764426 1.776413 0.000000 19 O 3.372636 2.652520 2.758634 0.000000 20 O 3.863690 3.179516 2.597413 1.423506 0.000000 21 H 3.975486 2.933820 2.578278 1.869113 0.961809 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.664076 1.531978 -1.593186 2 6 0 -0.769004 1.523509 -0.508567 3 1 0 -0.069040 2.242075 -0.083710 4 1 0 -1.777282 1.843452 -0.253708 5 6 0 -0.507706 0.126913 0.038142 6 6 0 0.831560 -0.442500 -0.445900 7 1 0 0.796713 -0.477740 -1.545014 8 1 0 0.897003 -1.486437 -0.122222 9 6 0 2.037561 0.296282 0.009315 10 1 0 1.981984 1.367511 0.150450 11 6 0 3.372278 -0.350178 -0.040610 12 1 0 3.711260 -0.502803 -1.074821 13 1 0 3.351958 -1.341299 0.421869 14 1 0 4.132021 0.246162 0.462700 15 6 0 -0.608918 0.086712 1.556869 16 1 0 0.169934 0.706584 1.999847 17 1 0 -0.478114 -0.933870 1.919271 18 1 0 -1.574340 0.463689 1.891649 19 8 0 -1.432417 -0.807708 -0.552419 20 8 0 -2.769560 -0.441643 -0.229289 21 1 0 -2.996836 -1.108924 0.425049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0438185 1.0404960 1.0217773 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 408.5580668512 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 = 408.5450736422 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p15-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000801 -0.000002 0.000020 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -386.794718611 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0061 = 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 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 -0.000000014 0.000000558 0.000000853 2 6 0.000002422 0.000000254 -0.000004177 3 1 -0.000001887 0.000000949 -0.000000362 4 1 0.000000487 0.000000343 0.000000733 5 6 -0.000011981 -0.000005503 -0.000002070 6 6 -0.000001269 -0.000006636 -0.000004504 7 1 0.000000489 0.000000598 0.000000872 8 1 0.000000467 0.000002047 0.000000543 9 6 0.000002332 0.000004136 0.000002750 10 1 -0.000000883 -0.000000526 -0.000000436 11 6 0.000001867 -0.000001716 -0.000000077 12 1 -0.000000228 0.000000048 0.000000289 13 1 -0.000000603 0.000000993 -0.000000121 14 1 -0.000000655 -0.000000644 -0.000000890 15 6 0.000000444 0.000003617 0.000005612 16 1 0.000000409 -0.000001707 -0.000001138 17 1 -0.000000358 -0.000000413 0.000000661 18 1 0.000001251 -0.000001425 -0.000000373 19 8 0.000008451 0.000003850 0.000002352 20 8 -0.000002664 -0.000000744 0.000000873 21 1 0.000001922 0.000001920 -0.000001392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011981 RMS 0.000002772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008793 RMS 0.000001426 Search for a local minimum. Step number 17 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 13 14 15 16 17 DE= -9.64D-09 DEPred=-1.39D-08 R= 6.95D-01 Trust test= 6.95D-01 RLast= 4.61D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00066 0.00139 0.00352 0.00409 Eigenvalues --- 0.00783 0.00921 0.01395 0.03840 0.04500 Eigenvalues --- 0.05279 0.05554 0.05589 0.05642 0.05666 Eigenvalues --- 0.06812 0.07057 0.07224 0.07898 0.09827 Eigenvalues --- 0.13292 0.15214 0.15629 0.15788 0.15945 Eigenvalues --- 0.16000 0.16010 0.16028 0.16033 0.16091 Eigenvalues --- 0.16212 0.16321 0.17134 0.18075 0.21509 Eigenvalues --- 0.23388 0.26525 0.29437 0.29523 0.31409 Eigenvalues --- 0.32525 0.32999 0.33028 0.33535 0.33705 Eigenvalues --- 0.34039 0.34130 0.34171 0.34197 0.34259 Eigenvalues --- 0.34410 0.34555 0.35049 0.36084 0.37029 Eigenvalues --- 0.44111 0.55668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.09682280D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99383 0.01866 0.00090 -0.05733 0.04394 Iteration 1 RMS(Cart)= 0.00010351 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 0.00000 0.00000 0.00000 0.00000 2.05926 R2 2.05867 0.00000 0.00000 0.00000 0.00000 2.05866 R3 2.05619 0.00000 0.00000 0.00000 0.00000 2.05619 R4 2.87688 0.00000 0.00000 0.00001 0.00001 2.87689 R5 2.89823 0.00000 0.00000 0.00001 0.00001 2.89824 R6 2.87735 0.00000 0.00000 0.00001 0.00001 2.87736 R7 2.72368 -0.00001 0.00000 -0.00003 -0.00002 2.72365 R8 2.07913 0.00000 0.00000 0.00000 0.00000 2.07913 R9 2.06910 0.00000 0.00000 0.00000 -0.00001 2.06910 R10 2.80766 0.00000 0.00000 0.00001 0.00001 2.80768 R11 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R12 2.80411 0.00000 0.00000 0.00000 0.00000 2.80411 R13 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 R14 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 R15 2.05811 0.00000 0.00000 0.00000 -0.00001 2.05811 R16 2.05892 0.00000 0.00000 0.00000 0.00000 2.05891 R17 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R18 2.05818 0.00000 0.00000 0.00000 -0.00001 2.05817 R19 2.69004 0.00000 0.00000 0.00000 0.00000 2.69004 R20 1.81755 0.00000 -0.00001 0.00000 -0.00001 1.81755 A1 1.89776 0.00000 0.00000 0.00000 0.00000 1.89776 A2 1.89660 0.00000 0.00000 0.00000 0.00000 1.89661 A3 1.92627 0.00000 0.00001 0.00000 0.00002 1.92629 A4 1.88609 0.00000 -0.00001 -0.00001 -0.00002 1.88607 A5 1.93346 0.00000 0.00001 0.00001 0.00002 1.93348 A6 1.92270 0.00000 -0.00002 0.00000 -0.00002 1.92268 A7 1.95750 0.00000 0.00001 -0.00001 -0.00001 1.95750 A8 1.95089 0.00000 0.00000 0.00001 0.00001 1.95090 A9 1.91518 0.00000 -0.00001 0.00001 0.00000 1.91518 A10 1.94233 0.00000 -0.00001 -0.00001 -0.00002 1.94231 A11 1.76214 0.00000 0.00000 -0.00001 -0.00001 1.76213 A12 1.92722 0.00000 0.00001 0.00001 0.00002 1.92724 A13 1.87499 0.00000 0.00000 0.00000 0.00000 1.87499 A14 1.88902 0.00000 0.00000 0.00000 0.00001 1.88902 A15 2.01253 0.00000 0.00000 0.00000 -0.00001 2.01252 A16 1.84073 0.00000 0.00001 0.00001 0.00002 1.84075 A17 1.92593 0.00000 -0.00001 0.00000 -0.00001 1.92592 A18 1.91240 0.00000 0.00000 -0.00001 0.00000 1.91240 A19 2.08358 0.00000 0.00000 0.00000 0.00000 2.08358 A20 2.09808 0.00000 -0.00001 -0.00001 -0.00002 2.09806 A21 2.07367 0.00000 0.00001 0.00001 0.00002 2.07369 A22 1.94938 0.00000 -0.00001 0.00000 0.00000 1.94938 A23 1.94313 0.00000 0.00000 -0.00001 -0.00001 1.94312 A24 1.95344 0.00000 0.00001 0.00000 0.00001 1.95344 A25 1.85226 0.00000 0.00000 0.00000 0.00000 1.85226 A26 1.87105 0.00000 0.00001 0.00000 0.00000 1.87105 A27 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A28 1.92090 0.00000 -0.00001 0.00000 -0.00001 1.92089 A29 1.92633 0.00000 0.00000 0.00000 -0.00001 1.92632 A30 1.93518 0.00000 0.00001 0.00000 0.00002 1.93520 A31 1.88755 0.00000 0.00000 0.00000 -0.00001 1.88754 A32 1.88783 0.00000 0.00001 0.00001 0.00002 1.88785 A33 1.90497 0.00000 0.00000 0.00000 -0.00001 1.90496 A34 1.92079 0.00000 0.00000 0.00000 0.00000 1.92079 A35 1.77010 0.00000 0.00000 0.00000 -0.00001 1.77009 D1 0.91915 0.00000 -0.00014 0.00003 -0.00011 0.91904 D2 3.11459 0.00000 -0.00015 0.00002 -0.00013 3.11446 D3 -1.02442 0.00000 -0.00014 0.00005 -0.00010 -1.02452 D4 -1.18368 0.00000 -0.00016 0.00002 -0.00013 -1.18382 D5 1.01175 0.00000 -0.00017 0.00002 -0.00015 1.01160 D6 -3.12726 0.00000 -0.00016 0.00004 -0.00012 -3.12738 D7 3.01357 0.00000 -0.00014 0.00003 -0.00011 3.01346 D8 -1.07418 0.00000 -0.00015 0.00002 -0.00013 -1.07430 D9 1.07000 0.00000 -0.00014 0.00005 -0.00009 1.06991 D10 -1.03941 0.00000 -0.00010 0.00004 -0.00006 -1.03947 D11 -3.01921 0.00000 -0.00011 0.00003 -0.00008 -3.01929 D12 1.11567 0.00000 -0.00011 0.00004 -0.00007 1.11559 D13 3.04368 0.00000 -0.00010 0.00004 -0.00005 3.04363 D14 1.06388 0.00000 -0.00011 0.00003 -0.00007 1.06381 D15 -1.08443 0.00000 -0.00011 0.00004 -0.00007 -1.08450 D16 0.99836 0.00000 -0.00010 0.00004 -0.00007 0.99830 D17 -0.98144 0.00000 -0.00011 0.00003 -0.00009 -0.98152 D18 -3.12974 0.00000 -0.00012 0.00004 -0.00008 -3.12983 D19 -1.11945 0.00000 -0.00013 -0.00002 -0.00015 -1.11960 D20 3.08165 0.00000 -0.00011 -0.00002 -0.00013 3.08152 D21 0.96859 0.00000 -0.00011 -0.00001 -0.00013 0.96846 D22 1.08430 0.00000 -0.00013 -0.00004 -0.00016 1.08413 D23 -0.99779 0.00000 -0.00011 -0.00003 -0.00014 -0.99793 D24 -3.11085 0.00000 -0.00011 -0.00002 -0.00014 -3.11099 D25 3.02643 0.00000 -0.00013 -0.00005 -0.00017 3.02625 D26 0.94434 0.00000 -0.00011 -0.00004 -0.00015 0.94419 D27 -1.16872 0.00000 -0.00011 -0.00004 -0.00015 -1.16887 D28 -1.06115 0.00000 -0.00006 0.00004 -0.00003 -1.06118 D29 -3.12986 0.00000 -0.00007 0.00005 -0.00001 -3.12987 D30 1.09695 0.00000 -0.00006 0.00006 0.00000 1.09695 D31 -0.56960 0.00000 -0.00010 0.00003 -0.00008 -0.56967 D32 2.82629 0.00000 -0.00010 0.00004 -0.00006 2.82623 D33 1.55833 0.00000 -0.00012 0.00003 -0.00009 1.55824 D34 -1.32897 0.00000 -0.00011 0.00004 -0.00007 -1.32904 D35 -2.70545 0.00000 -0.00011 0.00003 -0.00008 -2.70553 D36 0.69044 0.00000 -0.00011 0.00004 -0.00006 0.69038 D37 1.19729 0.00000 -0.00014 0.00004 -0.00010 1.19720 D38 -0.86990 0.00000 -0.00013 0.00004 -0.00009 -0.86999 D39 -2.98778 0.00000 -0.00013 0.00004 -0.00009 -2.98787 D40 -1.69143 0.00000 -0.00013 0.00005 -0.00008 -1.69151 D41 2.52456 0.00000 -0.00012 0.00005 -0.00007 2.52448 D42 0.40668 0.00000 -0.00013 0.00005 -0.00007 0.40660 D43 -1.85123 0.00000 0.00005 0.00007 0.00012 -1.85111 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000363 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-8.656566D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5224 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5337 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5226 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4413 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1002 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0949 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4858 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4839 -DE/DX = 0.0 ! ! R13 R(11,12) 1.099 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0939 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0895 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0909 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0891 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4235 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9618 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7339 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6673 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3674 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.0651 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7791 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1623 -DE/DX = 0.0 ! ! A7 A(2,5,6) 112.1565 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.7777 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.7315 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.2873 -DE/DX = 0.0 ! ! A11 A(6,5,19) 100.9633 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.4214 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.429 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.2328 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.3094 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.4663 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.3474 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.5726 -DE/DX = 0.0 ! ! A19 A(6,9,10) 119.3803 -DE/DX = 0.0 ! ! A20 A(6,9,11) 120.2109 -DE/DX = 0.0 ! ! A21 A(10,9,11) 118.8128 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.6913 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.3332 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.9237 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.1264 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.2033 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.2813 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.0596 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.3704 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.8778 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.1487 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.1649 -DE/DX = 0.0 ! ! A33 A(17,15,18) 109.1467 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.053 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.4191 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 52.6636 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 178.4528 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.6951 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -67.8201 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 57.969 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -179.1788 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 172.665 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.5458 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 61.3063 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -59.5538 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -172.988 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 63.923 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 174.39 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 60.9558 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -62.1332 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 57.202 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -56.2321 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -179.3211 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.1397 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 176.5654 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.4959 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 62.1256 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -57.1693 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -178.2388 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 173.4016 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 54.1067 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.9628 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -60.7996 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -179.3278 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 62.8507 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -32.6355 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 161.9346 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 89.2856 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -76.1442 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) -155.0107 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) 39.5595 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 68.5999 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -49.8419 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -171.1874 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -96.9118 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 144.6464 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 23.3009 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) -106.0676 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.662590 1.630856 -1.490651 2 6 0 -0.770246 1.547302 -0.409490 3 1 0 -0.073525 2.236826 0.065828 4 1 0 -1.780124 1.846058 -0.135936 5 6 0 -0.506141 0.117068 0.040316 6 6 0 0.836055 -0.413821 -0.478171 7 1 0 0.804104 -0.373268 -1.577189 8 1 0 0.903812 -1.477409 -0.227080 9 6 0 2.038670 0.295205 0.030213 10 1 0 1.979517 1.353988 0.244735 11 6 0 3.375447 -0.342502 -0.060518 12 1 0 3.717510 -0.422474 -1.101860 13 1 0 3.356931 -1.363215 0.332450 14 1 0 4.132114 0.219846 0.484799 15 6 0 -0.611087 -0.028073 1.552372 16 1 0 0.164772 0.561966 2.039177 17 1 0 -0.478138 -1.070847 1.843884 18 1 0 -1.578485 0.322189 1.909706 19 8 0 -1.426537 -0.777201 -0.615826 20 8 0 -2.765590 -0.438071 -0.271884 21 1 0 -2.992520 -1.149533 0.334252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089716 0.000000 3 H 1.771108 1.089399 0.000000 4 H 1.769307 1.088091 1.762354 0.000000 5 C 2.158678 1.522382 2.163605 2.154880 0.000000 6 C 2.729790 2.535926 2.854681 3.473985 1.533676 7 H 2.484994 2.744210 3.206607 3.698764 2.138573 8 H 3.702909 3.461881 3.851821 4.272851 2.145186 9 C 3.375470 3.106621 2.869239 4.125039 2.551058 10 H 3.173160 2.833121 2.241961 3.810767 2.783928 11 C 4.716478 4.569454 4.308631 5.601375 3.909999 12 H 4.853102 4.949681 4.775701 6.025216 4.408503 13 H 5.333357 5.104426 4.979900 6.075208 4.147276 14 H 5.374247 5.157036 4.683070 6.163152 4.660637 15 C 3.466220 2.521118 2.761984 2.780180 1.522627 16 H 3.779780 2.800199 2.599241 3.187889 2.154879 17 H 4.295619 3.466659 3.777022 3.758084 2.159811 18 H 3.756847 2.744599 3.054608 2.558806 2.164859 19 O 2.673513 2.424171 3.373375 2.690132 1.441308 20 O 3.191937 2.818162 3.810032 2.491359 2.347501 21 H 4.060715 3.572754 4.478841 3.265662 2.805843 6 7 8 9 10 6 C 0.000000 7 H 1.100230 0.000000 8 H 1.094923 1.746959 0.000000 9 C 1.485752 2.134187 2.120439 0.000000 10 H 2.226039 2.772078 3.065381 1.081915 0.000000 11 C 2.574497 2.985472 2.724837 1.483871 2.218080 12 H 2.948194 2.952336 3.129700 2.148291 2.826616 13 H 2.813054 3.338209 2.518711 2.139980 3.047647 14 H 3.491827 3.959700 3.716097 2.143556 2.444909 15 C 2.523118 3.451968 2.749899 3.072896 3.214224 16 H 2.782054 3.789659 3.137061 2.760180 2.672194 17 H 2.747858 3.719477 2.522691 3.389664 3.804887 18 H 3.474719 4.280051 3.737139 4.076400 4.061541 19 O 2.295716 2.462345 2.464130 3.684438 4.108982 20 O 3.607629 3.801413 3.814019 4.869279 5.098472 21 H 3.982372 4.320943 3.950190 5.243337 5.567475 11 12 13 14 15 11 C 0.000000 12 H 1.098997 0.000000 13 H 1.093902 1.752785 0.000000 14 H 1.089106 1.761238 1.769237 0.000000 15 C 4.311929 5.092863 4.360732 4.868176 0.000000 16 H 3.941474 4.843262 4.099892 4.274686 1.089533 17 H 4.359742 5.167326 4.132513 4.976688 1.090886 18 H 5.372619 6.137721 5.448546 5.886576 1.089141 19 O 4.853491 5.179119 4.911639 5.753614 2.434591 20 O 6.145417 6.536030 6.221445 6.970204 2.852699 21 H 6.431030 6.900401 6.353046 7.256602 2.900467 16 17 18 19 20 16 H 0.000000 17 H 1.765658 0.000000 18 H 1.764426 1.776413 0.000000 19 O 3.372636 2.652520 2.758634 0.000000 20 O 3.863690 3.179516 2.597413 1.423506 0.000000 21 H 3.975486 2.933820 2.578278 1.869113 0.961809 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.664076 1.531978 -1.593186 2 6 0 -0.769004 1.523509 -0.508567 3 1 0 -0.069040 2.242075 -0.083710 4 1 0 -1.777282 1.843452 -0.253708 5 6 0 -0.507706 0.126913 0.038142 6 6 0 0.831560 -0.442500 -0.445900 7 1 0 0.796713 -0.477740 -1.545014 8 1 0 0.897003 -1.486437 -0.122222 9 6 0 2.037561 0.296282 0.009315 10 1 0 1.981984 1.367511 0.150450 11 6 0 3.372278 -0.350178 -0.040610 12 1 0 3.711260 -0.502803 -1.074821 13 1 0 3.351958 -1.341299 0.421869 14 1 0 4.132021 0.246162 0.462700 15 6 0 -0.608918 0.086712 1.556869 16 1 0 0.169934 0.706584 1.999847 17 1 0 -0.478114 -0.933870 1.919271 18 1 0 -1.574340 0.463689 1.891649 19 8 0 -1.432417 -0.807708 -0.552419 20 8 0 -2.769560 -0.441643 -0.229289 21 1 0 -2.996836 -1.108924 0.425049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0438185 1.0404960 1.0217773 ********************************************************************** 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 -- -19.30497 -19.30470 -10.34760 -10.29461 -10.28696 Alpha occ. eigenvalues -- -10.28049 -10.27422 -10.26951 -1.22977 -1.01851 Alpha occ. eigenvalues -- -0.90622 -0.86025 -0.79304 -0.79163 -0.69669 Alpha occ. eigenvalues -- -0.64548 -0.60637 -0.57824 -0.56434 -0.53989 Alpha occ. eigenvalues -- -0.51950 -0.50677 -0.49970 -0.48227 -0.46959 Alpha occ. eigenvalues -- -0.46466 -0.45312 -0.43664 -0.43231 -0.41017 Alpha occ. eigenvalues -- -0.38049 -0.35183 -0.26895 Alpha virt. eigenvalues -- 0.02865 0.03326 0.03734 0.04063 0.05181 Alpha virt. eigenvalues -- 0.05376 0.05464 0.06092 0.06273 0.07550 Alpha virt. eigenvalues -- 0.07621 0.08117 0.08671 0.10328 0.10813 Alpha virt. eigenvalues -- 0.11323 0.11426 0.11612 0.12268 0.12360 Alpha virt. eigenvalues -- 0.12925 0.13599 0.13912 0.14405 0.14737 Alpha virt. eigenvalues -- 0.15000 0.15271 0.15964 0.16336 0.16675 Alpha virt. eigenvalues -- 0.17408 0.18279 0.18406 0.18444 0.19183 Alpha virt. eigenvalues -- 0.19609 0.20138 0.21231 0.21567 0.22318 Alpha virt. eigenvalues -- 0.22626 0.23260 0.23594 0.24011 0.24210 Alpha virt. eigenvalues -- 0.25583 0.26007 0.26847 0.27169 0.28175 Alpha virt. eigenvalues -- 0.28882 0.29150 0.29555 0.29938 0.30088 Alpha virt. eigenvalues -- 0.30631 0.30757 0.31390 0.31940 0.32245 Alpha virt. eigenvalues -- 0.32859 0.33216 0.33755 0.34367 0.34887 Alpha virt. eigenvalues -- 0.35663 0.35799 0.36327 0.37138 0.37354 Alpha virt. eigenvalues -- 0.37574 0.38353 0.38694 0.38775 0.38864 Alpha virt. eigenvalues -- 0.39442 0.39783 0.40479 0.40763 0.41132 Alpha virt. eigenvalues -- 0.41572 0.42491 0.42605 0.42717 0.43398 Alpha virt. eigenvalues -- 0.43836 0.44104 0.44608 0.45094 0.45135 Alpha virt. eigenvalues -- 0.45941 0.46424 0.47244 0.47513 0.48149 Alpha virt. eigenvalues -- 0.48362 0.48635 0.48934 0.49604 0.50045 Alpha virt. eigenvalues -- 0.50659 0.50707 0.51495 0.52276 0.52501 Alpha virt. eigenvalues -- 0.53389 0.53916 0.54456 0.54756 0.55027 Alpha virt. eigenvalues -- 0.55749 0.56697 0.57072 0.57411 0.58259 Alpha virt. eigenvalues -- 0.58916 0.58988 0.60241 0.60962 0.61628 Alpha virt. eigenvalues -- 0.61770 0.62755 0.63237 0.63571 0.64761 Alpha virt. eigenvalues -- 0.65048 0.66402 0.66700 0.68733 0.68894 Alpha virt. eigenvalues -- 0.68970 0.69189 0.69971 0.70922 0.71659 Alpha virt. eigenvalues -- 0.73338 0.73869 0.74136 0.74851 0.75076 Alpha virt. eigenvalues -- 0.75820 0.76306 0.76611 0.77472 0.78169 Alpha virt. eigenvalues -- 0.78645 0.79141 0.80302 0.80956 0.81582 Alpha virt. eigenvalues -- 0.82342 0.82609 0.83666 0.84143 0.84631 Alpha virt. eigenvalues -- 0.85399 0.86058 0.86464 0.87074 0.87577 Alpha virt. eigenvalues -- 0.88187 0.88261 0.88608 0.89843 0.90230 Alpha virt. eigenvalues -- 0.90513 0.92160 0.92308 0.92537 0.92688 Alpha virt. eigenvalues -- 0.93382 0.94367 0.95594 0.95870 0.96340 Alpha virt. eigenvalues -- 0.97292 0.98188 0.98363 0.99344 0.99648 Alpha virt. eigenvalues -- 0.99779 1.00300 1.00978 1.01069 1.01578 Alpha virt. eigenvalues -- 1.02080 1.03679 1.04272 1.04806 1.05202 Alpha virt. eigenvalues -- 1.05945 1.06875 1.07535 1.07788 1.08484 Alpha virt. eigenvalues -- 1.09008 1.09626 1.10089 1.10610 1.11233 Alpha virt. eigenvalues -- 1.12163 1.13193 1.14109 1.15099 1.15722 Alpha virt. eigenvalues -- 1.15878 1.16712 1.17138 1.17583 1.18409 Alpha virt. eigenvalues -- 1.18711 1.20574 1.20701 1.21484 1.22131 Alpha virt. eigenvalues -- 1.22287 1.23023 1.23880 1.25158 1.25686 Alpha virt. eigenvalues -- 1.26645 1.27281 1.28196 1.28554 1.29132 Alpha virt. eigenvalues -- 1.30544 1.31140 1.31588 1.32835 1.33153 Alpha virt. eigenvalues -- 1.33855 1.35618 1.36501 1.37550 1.38184 Alpha virt. eigenvalues -- 1.39209 1.39625 1.40311 1.40988 1.41172 Alpha virt. eigenvalues -- 1.42429 1.43103 1.44918 1.45589 1.46095 Alpha virt. eigenvalues -- 1.47087 1.47310 1.47578 1.47965 1.49270 Alpha virt. eigenvalues -- 1.49661 1.50703 1.51341 1.52830 1.53412 Alpha virt. eigenvalues -- 1.53616 1.54704 1.54905 1.55135 1.55467 Alpha virt. eigenvalues -- 1.56919 1.57851 1.58145 1.58356 1.59227 Alpha virt. eigenvalues -- 1.60195 1.60597 1.61178 1.61328 1.62974 Alpha virt. eigenvalues -- 1.63472 1.63869 1.65165 1.66012 1.66662 Alpha virt. eigenvalues -- 1.67235 1.67965 1.68656 1.69637 1.69764 Alpha virt. eigenvalues -- 1.70061 1.70690 1.71964 1.72169 1.73396 Alpha virt. eigenvalues -- 1.74600 1.75806 1.76154 1.76919 1.78055 Alpha virt. eigenvalues -- 1.79392 1.79769 1.80719 1.81348 1.82021 Alpha virt. eigenvalues -- 1.82923 1.83994 1.84303 1.85091 1.85865 Alpha virt. eigenvalues -- 1.87175 1.87670 1.89149 1.89755 1.90088 Alpha virt. eigenvalues -- 1.90916 1.92365 1.93109 1.93151 1.93882 Alpha virt. eigenvalues -- 1.95487 1.96494 1.97356 1.97677 1.98996 Alpha virt. eigenvalues -- 2.00003 2.02167 2.02344 2.03365 2.04399 Alpha virt. eigenvalues -- 2.05545 2.06135 2.06898 2.07660 2.09114 Alpha virt. eigenvalues -- 2.10429 2.11931 2.12889 2.13465 2.14444 Alpha virt. eigenvalues -- 2.15339 2.16424 2.17627 2.18333 2.18785 Alpha virt. eigenvalues -- 2.19555 2.20930 2.21150 2.22265 2.24075 Alpha virt. eigenvalues -- 2.24589 2.27438 2.28692 2.29408 2.30082 Alpha virt. eigenvalues -- 2.30877 2.32194 2.32889 2.33379 2.35036 Alpha virt. eigenvalues -- 2.36277 2.37905 2.40802 2.41327 2.42391 Alpha virt. eigenvalues -- 2.43072 2.44904 2.45395 2.46393 2.49564 Alpha virt. eigenvalues -- 2.52070 2.52903 2.56795 2.57848 2.59378 Alpha virt. eigenvalues -- 2.60654 2.63971 2.65161 2.69348 2.70384 Alpha virt. eigenvalues -- 2.71258 2.72425 2.74479 2.77419 2.81224 Alpha virt. eigenvalues -- 2.81559 2.83974 2.88622 2.90676 2.95419 Alpha virt. eigenvalues -- 2.98336 3.01041 3.02081 3.02868 3.05111 Alpha virt. eigenvalues -- 3.08581 3.08884 3.12374 3.14595 3.15345 Alpha virt. eigenvalues -- 3.17303 3.20246 3.22586 3.24772 3.26242 Alpha virt. eigenvalues -- 3.27110 3.28991 3.29887 3.30886 3.32768 Alpha virt. eigenvalues -- 3.34413 3.35747 3.37932 3.38851 3.39663 Alpha virt. eigenvalues -- 3.40305 3.41160 3.42814 3.44542 3.45582 Alpha virt. eigenvalues -- 3.47435 3.48104 3.48831 3.50376 3.50783 Alpha virt. eigenvalues -- 3.52126 3.53015 3.53556 3.55350 3.56496 Alpha virt. eigenvalues -- 3.57652 3.58645 3.59964 3.61233 3.61646 Alpha virt. eigenvalues -- 3.62674 3.63570 3.65189 3.65743 3.66520 Alpha virt. eigenvalues -- 3.67515 3.68831 3.69531 3.71255 3.72019 Alpha virt. eigenvalues -- 3.72944 3.73699 3.75307 3.75979 3.77148 Alpha virt. eigenvalues -- 3.78406 3.79266 3.80454 3.81953 3.82345 Alpha virt. eigenvalues -- 3.83497 3.84372 3.85281 3.86589 3.87215 Alpha virt. eigenvalues -- 3.88600 3.90132 3.92276 3.93460 3.94409 Alpha virt. eigenvalues -- 3.95829 3.96657 3.98496 3.98921 4.00363 Alpha virt. eigenvalues -- 4.01187 4.01658 4.03146 4.03253 4.04929 Alpha virt. eigenvalues -- 4.06267 4.07060 4.08887 4.09867 4.10883 Alpha virt. eigenvalues -- 4.12315 4.13556 4.13988 4.17067 4.17676 Alpha virt. eigenvalues -- 4.18063 4.20837 4.21374 4.22922 4.23301 Alpha virt. eigenvalues -- 4.25753 4.26703 4.27643 4.29131 4.30191 Alpha virt. eigenvalues -- 4.31545 4.35017 4.35991 4.36474 4.39159 Alpha virt. eigenvalues -- 4.39611 4.42299 4.44347 4.44972 4.47137 Alpha virt. eigenvalues -- 4.47737 4.49564 4.50374 4.52639 4.54004 Alpha virt. eigenvalues -- 4.55046 4.55941 4.58111 4.59045 4.60391 Alpha virt. eigenvalues -- 4.60909 4.62164 4.63498 4.65697 4.66583 Alpha virt. eigenvalues -- 4.67827 4.68604 4.69803 4.70666 4.71994 Alpha virt. eigenvalues -- 4.73404 4.74438 4.76037 4.78175 4.79730 Alpha virt. eigenvalues -- 4.80992 4.82011 4.83629 4.85147 4.87708 Alpha virt. eigenvalues -- 4.88753 4.90428 4.92027 4.92989 4.95505 Alpha virt. eigenvalues -- 4.97146 4.99021 5.00712 5.03340 5.04666 Alpha virt. eigenvalues -- 5.05411 5.07457 5.08614 5.09301 5.09774 Alpha virt. eigenvalues -- 5.12054 5.13449 5.15837 5.16118 5.19253 Alpha virt. eigenvalues -- 5.20429 5.20700 5.21202 5.22015 5.25031 Alpha virt. eigenvalues -- 5.25971 5.27013 5.28769 5.29415 5.31856 Alpha virt. eigenvalues -- 5.32239 5.33256 5.35123 5.36718 5.38592 Alpha virt. eigenvalues -- 5.40347 5.42611 5.42698 5.46397 5.49145 Alpha virt. eigenvalues -- 5.50290 5.53376 5.53827 5.56921 5.58762 Alpha virt. eigenvalues -- 5.59225 5.63274 5.64010 5.67617 5.71028 Alpha virt. eigenvalues -- 5.74463 5.77591 5.84065 5.86018 5.88092 Alpha virt. eigenvalues -- 5.89929 5.91525 5.92310 5.97844 5.98928 Alpha virt. eigenvalues -- 6.01666 6.03267 6.03688 6.04552 6.07782 Alpha virt. eigenvalues -- 6.09623 6.12873 6.21026 6.32207 6.36753 Alpha virt. eigenvalues -- 6.39634 6.41297 6.47015 6.51045 6.51360 Alpha virt. eigenvalues -- 6.54498 6.61376 6.64274 6.66333 6.69293 Alpha virt. eigenvalues -- 6.71814 6.74138 6.76036 6.79863 6.85564 Alpha virt. eigenvalues -- 6.94744 6.96198 6.98489 7.02211 7.04994 Alpha virt. eigenvalues -- 7.12891 7.14829 7.21573 7.33649 7.41808 Alpha virt. eigenvalues -- 7.54796 7.66205 7.79131 7.89424 8.27679 Alpha virt. eigenvalues -- 8.43141 15.33797 15.71638 16.59841 17.15970 Alpha virt. eigenvalues -- 17.57384 17.82191 19.06525 19.84004 Beta occ. eigenvalues -- -19.30496 -19.30468 -10.34739 -10.28771 -10.28343 Beta occ. eigenvalues -- -10.28124 -10.27412 -10.26953 -1.22972 -1.01821 Beta occ. eigenvalues -- -0.89566 -0.85164 -0.79246 -0.78973 -0.68396 Beta occ. eigenvalues -- -0.63366 -0.60584 -0.57603 -0.56101 -0.53306 Beta occ. eigenvalues -- -0.51452 -0.50504 -0.48926 -0.47771 -0.46701 Beta occ. eigenvalues -- -0.46272 -0.44932 -0.43203 -0.42874 -0.40841 Beta occ. eigenvalues -- -0.38038 -0.35148 Beta virt. eigenvalues -- 0.02060 0.03100 0.03570 0.03949 0.04394 Beta virt. eigenvalues -- 0.05362 0.05621 0.05821 0.06248 0.06706 Beta virt. eigenvalues -- 0.07734 0.07964 0.08308 0.09060 0.10426 Beta virt. eigenvalues -- 0.10963 0.11494 0.11549 0.11843 0.12409 Beta virt. eigenvalues -- 0.12559 0.13100 0.13803 0.14102 0.14489 Beta virt. eigenvalues -- 0.14872 0.15316 0.15403 0.16172 0.16502 Beta virt. eigenvalues -- 0.17253 0.17576 0.18380 0.18510 0.18548 Beta virt. eigenvalues -- 0.19295 0.19764 0.20260 0.21410 0.21757 Beta virt. eigenvalues -- 0.22399 0.22802 0.23506 0.23781 0.24196 Beta virt. eigenvalues -- 0.24487 0.25648 0.26162 0.26996 0.27313 Beta virt. eigenvalues -- 0.28276 0.29036 0.29376 0.29637 0.30100 Beta virt. eigenvalues -- 0.30356 0.30840 0.30931 0.31465 0.32144 Beta virt. eigenvalues -- 0.32305 0.33002 0.33580 0.33951 0.34520 Beta virt. eigenvalues -- 0.35173 0.35886 0.35928 0.36548 0.37329 Beta virt. eigenvalues -- 0.37591 0.37698 0.38510 0.38812 0.38887 Beta virt. eigenvalues -- 0.39149 0.39583 0.39893 0.40612 0.41124 Beta virt. eigenvalues -- 0.41280 0.41775 0.42581 0.42749 0.42977 Beta virt. eigenvalues -- 0.43468 0.43914 0.44197 0.44645 0.45119 Beta virt. eigenvalues -- 0.45279 0.46041 0.46579 0.47302 0.47766 Beta virt. eigenvalues -- 0.48350 0.48454 0.48821 0.49252 0.49935 Beta virt. eigenvalues -- 0.50055 0.50742 0.50882 0.51608 0.52376 Beta virt. eigenvalues -- 0.52584 0.53522 0.54089 0.54547 0.54937 Beta virt. eigenvalues -- 0.55065 0.55877 0.56844 0.57209 0.57435 Beta virt. eigenvalues -- 0.58440 0.58947 0.59075 0.60361 0.61075 Beta virt. eigenvalues -- 0.61585 0.61823 0.62906 0.63280 0.63628 Beta virt. eigenvalues -- 0.64890 0.65114 0.66437 0.66900 0.68824 Beta virt. eigenvalues -- 0.68960 0.69154 0.69295 0.69990 0.70880 Beta virt. eigenvalues -- 0.71707 0.73343 0.73792 0.74213 0.74879 Beta virt. eigenvalues -- 0.75147 0.75814 0.76334 0.76732 0.77741 Beta virt. eigenvalues -- 0.78244 0.78820 0.79263 0.80380 0.81002 Beta virt. eigenvalues -- 0.81702 0.82403 0.82660 0.83725 0.84216 Beta virt. eigenvalues -- 0.84607 0.85458 0.86159 0.86537 0.87186 Beta virt. eigenvalues -- 0.87637 0.88329 0.88396 0.88656 0.89889 Beta virt. eigenvalues -- 0.90318 0.90541 0.92213 0.92400 0.92596 Beta virt. eigenvalues -- 0.92880 0.93501 0.94407 0.95692 0.96159 Beta virt. eigenvalues -- 0.96296 0.97414 0.98314 0.98594 0.99472 Beta virt. eigenvalues -- 0.99673 0.99951 1.00382 1.01027 1.01190 Beta virt. eigenvalues -- 1.01572 1.02172 1.03759 1.04409 1.04897 Beta virt. eigenvalues -- 1.05184 1.05944 1.06880 1.07614 1.07822 Beta virt. eigenvalues -- 1.08573 1.09046 1.09611 1.10229 1.10822 Beta virt. eigenvalues -- 1.11237 1.12150 1.13273 1.14056 1.15092 Beta virt. eigenvalues -- 1.15761 1.16018 1.16699 1.17191 1.17558 Beta virt. eigenvalues -- 1.18475 1.18879 1.20623 1.20712 1.21510 Beta virt. eigenvalues -- 1.22184 1.22287 1.23148 1.23983 1.25141 Beta virt. eigenvalues -- 1.25679 1.26826 1.27361 1.28235 1.28526 Beta virt. eigenvalues -- 1.29115 1.30582 1.31315 1.31644 1.32843 Beta virt. eigenvalues -- 1.33113 1.33942 1.35676 1.36475 1.37569 Beta virt. eigenvalues -- 1.38211 1.39374 1.39681 1.40286 1.41040 Beta virt. eigenvalues -- 1.41168 1.42459 1.43174 1.44961 1.45642 Beta virt. eigenvalues -- 1.46226 1.47181 1.47430 1.47657 1.48032 Beta virt. eigenvalues -- 1.49447 1.49668 1.50728 1.51462 1.52905 Beta virt. eigenvalues -- 1.53733 1.53865 1.54837 1.54962 1.55215 Beta virt. eigenvalues -- 1.55664 1.57005 1.57941 1.58234 1.58481 Beta virt. eigenvalues -- 1.59238 1.60259 1.60681 1.61238 1.61452 Beta virt. eigenvalues -- 1.63179 1.63578 1.63938 1.65216 1.66157 Beta virt. eigenvalues -- 1.66926 1.67345 1.67998 1.68831 1.69766 Beta virt. eigenvalues -- 1.69981 1.70135 1.70759 1.72074 1.72290 Beta virt. eigenvalues -- 1.73459 1.75219 1.75874 1.76372 1.77018 Beta virt. eigenvalues -- 1.78117 1.79602 1.79891 1.80911 1.81405 Beta virt. eigenvalues -- 1.82252 1.83187 1.84099 1.84589 1.85188 Beta virt. eigenvalues -- 1.86034 1.87247 1.87968 1.89294 1.89821 Beta virt. eigenvalues -- 1.90133 1.91013 1.92470 1.93166 1.93519 Beta virt. eigenvalues -- 1.94004 1.95740 1.96608 1.97389 1.97938 Beta virt. eigenvalues -- 1.99092 2.00150 2.02241 2.02450 2.03500 Beta virt. eigenvalues -- 2.04490 2.05674 2.06210 2.07131 2.08107 Beta virt. eigenvalues -- 2.09254 2.10506 2.12020 2.12976 2.13576 Beta virt. eigenvalues -- 2.14636 2.15467 2.16591 2.17862 2.18547 Beta virt. eigenvalues -- 2.19174 2.19655 2.20996 2.21332 2.22402 Beta virt. eigenvalues -- 2.24141 2.24766 2.27550 2.28847 2.29481 Beta virt. eigenvalues -- 2.30100 2.31077 2.32489 2.32945 2.33740 Beta virt. eigenvalues -- 2.35150 2.36572 2.38161 2.40933 2.41485 Beta virt. eigenvalues -- 2.42479 2.43126 2.45029 2.45537 2.46512 Beta virt. eigenvalues -- 2.49831 2.52179 2.53078 2.56879 2.57984 Beta virt. eigenvalues -- 2.59480 2.60830 2.64101 2.65179 2.69650 Beta virt. eigenvalues -- 2.70690 2.71289 2.72520 2.74567 2.77529 Beta virt. eigenvalues -- 2.81344 2.81699 2.84284 2.88736 2.90868 Beta virt. eigenvalues -- 2.95748 2.98440 3.01782 3.02248 3.03047 Beta virt. eigenvalues -- 3.06120 3.09108 3.10362 3.12808 3.15060 Beta virt. eigenvalues -- 3.16296 3.17580 3.20731 3.22871 3.25113 Beta virt. eigenvalues -- 3.26835 3.27460 3.29463 3.30002 3.31385 Beta virt. eigenvalues -- 3.33460 3.34727 3.36535 3.38514 3.39066 Beta virt. eigenvalues -- 3.39873 3.40568 3.41476 3.43478 3.45410 Beta virt. eigenvalues -- 3.45892 3.47675 3.48687 3.49312 3.50688 Beta virt. eigenvalues -- 3.51214 3.52829 3.53547 3.54084 3.55723 Beta virt. eigenvalues -- 3.56761 3.58134 3.58809 3.60157 3.61387 Beta virt. eigenvalues -- 3.62228 3.63070 3.64134 3.65659 3.66007 Beta virt. eigenvalues -- 3.66700 3.67935 3.69405 3.69749 3.71864 Beta virt. eigenvalues -- 3.72423 3.73167 3.73918 3.75650 3.76872 Beta virt. eigenvalues -- 3.77413 3.78852 3.79844 3.80751 3.82325 Beta virt. eigenvalues -- 3.82651 3.83874 3.84621 3.85853 3.86882 Beta virt. eigenvalues -- 3.87630 3.89073 3.90767 3.92764 3.94370 Beta virt. eigenvalues -- 3.94943 3.96119 3.96861 3.98773 3.99347 Beta virt. eigenvalues -- 4.00700 4.01477 4.02102 4.03339 4.03692 Beta virt. eigenvalues -- 4.05079 4.06487 4.07317 4.09051 4.10112 Beta virt. eigenvalues -- 4.11117 4.12504 4.13855 4.14619 4.17570 Beta virt. eigenvalues -- 4.18064 4.18470 4.21218 4.22005 4.23138 Beta virt. eigenvalues -- 4.23622 4.25980 4.27085 4.27939 4.29466 Beta virt. eigenvalues -- 4.30517 4.31800 4.35462 4.36294 4.36866 Beta virt. eigenvalues -- 4.39496 4.40102 4.42516 4.44409 4.45116 Beta virt. eigenvalues -- 4.47329 4.48285 4.49654 4.50582 4.53063 Beta virt. eigenvalues -- 4.54347 4.55373 4.56207 4.58287 4.59123 Beta virt. eigenvalues -- 4.60703 4.61112 4.62467 4.63768 4.66168 Beta virt. eigenvalues -- 4.66672 4.68134 4.68939 4.69994 4.70871 Beta virt. eigenvalues -- 4.72248 4.73801 4.74640 4.76212 4.78355 Beta virt. eigenvalues -- 4.79892 4.81185 4.82349 4.83818 4.85387 Beta virt. eigenvalues -- 4.87919 4.88970 4.90584 4.92292 4.93411 Beta virt. eigenvalues -- 4.95778 4.97501 4.99512 5.00949 5.03525 Beta virt. eigenvalues -- 5.04945 5.05614 5.07680 5.09008 5.09416 Beta virt. eigenvalues -- 5.10522 5.12228 5.13777 5.16033 5.16410 Beta virt. eigenvalues -- 5.19615 5.20482 5.20897 5.21611 5.22240 Beta virt. eigenvalues -- 5.25258 5.26132 5.27412 5.29147 5.29555 Beta virt. eigenvalues -- 5.32221 5.32505 5.33314 5.35377 5.36803 Beta virt. eigenvalues -- 5.38771 5.40535 5.42860 5.42955 5.46632 Beta virt. eigenvalues -- 5.49235 5.50495 5.53804 5.53940 5.57003 Beta virt. eigenvalues -- 5.59102 5.59487 5.63450 5.64105 5.67842 Beta virt. eigenvalues -- 5.71084 5.74788 5.78113 5.84093 5.86195 Beta virt. eigenvalues -- 5.88367 5.90218 5.91706 5.92346 5.97984 Beta virt. eigenvalues -- 5.99101 6.01905 6.03577 6.04100 6.04724 Beta virt. eigenvalues -- 6.07884 6.09719 6.12955 6.21055 6.32341 Beta virt. eigenvalues -- 6.37120 6.39723 6.41615 6.47077 6.51130 Beta virt. eigenvalues -- 6.51549 6.54591 6.61404 6.64296 6.66401 Beta virt. eigenvalues -- 6.69302 6.71821 6.74144 6.76144 6.79872 Beta virt. eigenvalues -- 6.85568 6.94749 6.96208 6.98493 7.02215 Beta virt. eigenvalues -- 7.04998 7.12893 7.14833 7.21580 7.33656 Beta virt. eigenvalues -- 7.41814 7.54799 7.66212 7.79135 7.89425 Beta virt. eigenvalues -- 8.27681 8.43145 15.33850 15.71679 16.61371 Beta virt. eigenvalues -- 17.16000 17.57423 17.82193 19.06812 19.84178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.392687 0.469223 -0.016286 0.009873 -0.088574 -0.020345 2 C 0.469223 6.587664 0.322158 0.478199 -0.469038 0.004712 3 H -0.016286 0.322158 0.461051 -0.055527 0.036248 -0.019816 4 H 0.009873 0.478199 -0.055527 0.425780 -0.055336 0.022519 5 C -0.088574 -0.469038 0.036248 -0.055336 6.706316 -0.359657 6 C -0.020345 0.004712 -0.019816 0.022519 -0.359657 6.041646 7 H -0.010393 -0.039078 0.003516 -0.007747 -0.130514 0.436893 8 H -0.000398 0.021242 0.003118 0.003412 -0.062421 0.524866 9 C -0.007508 -0.010038 0.003632 -0.000927 0.087371 -0.331963 10 H -0.002535 -0.030368 -0.027326 0.006063 0.083693 -0.054134 11 C 0.003307 0.011142 0.004275 -0.000318 -0.086049 0.046137 12 H 0.000737 0.002127 -0.000267 0.000007 -0.004366 -0.004228 13 H 0.000136 0.002038 0.000274 -0.000067 -0.003058 -0.009948 14 H 0.000019 0.000290 0.000699 -0.000070 -0.002063 0.000641 15 C 0.015517 -0.057389 -0.008126 -0.068248 -0.652081 -0.058322 16 H -0.002682 -0.026546 0.002694 -0.003945 -0.003785 -0.003308 17 H 0.002561 -0.004314 -0.002627 -0.005163 -0.091596 -0.048083 18 H -0.000109 -0.018286 -0.001662 -0.008808 -0.167994 0.011007 19 O 0.011093 0.093552 -0.002672 0.016692 -0.584289 0.026841 20 O -0.004521 0.052766 0.014278 -0.035240 -0.167711 0.001655 21 H 0.000386 -0.005358 -0.001749 0.002290 -0.001030 0.000549 7 8 9 10 11 12 1 H -0.010393 -0.000398 -0.007508 -0.002535 0.003307 0.000737 2 C -0.039078 0.021242 -0.010038 -0.030368 0.011142 0.002127 3 H 0.003516 0.003118 0.003632 -0.027326 0.004275 -0.000267 4 H -0.007747 0.003412 -0.000927 0.006063 -0.000318 0.000007 5 C -0.130514 -0.062421 0.087371 0.083693 -0.086049 -0.004366 6 C 0.436893 0.524866 -0.331963 -0.054134 0.046137 -0.004228 7 H 0.483512 -0.035926 -0.056652 -0.024243 -0.003200 0.002341 8 H -0.035926 0.481012 -0.058187 0.005109 0.021558 -0.003261 9 C -0.056652 -0.058187 7.093769 0.236122 -0.275152 -0.038262 10 H -0.024243 0.005109 0.236122 0.522146 -0.087017 -0.005345 11 C -0.003200 0.021558 -0.275152 -0.087017 6.172169 0.405825 12 H 0.002341 -0.003261 -0.038262 -0.005345 0.405825 0.346512 13 H -0.001459 -0.003434 -0.026324 -0.002668 0.406848 0.014041 14 H 0.001787 -0.000620 -0.022788 -0.014529 0.416991 0.003043 15 C 0.049913 -0.062628 -0.036476 -0.026933 0.005187 0.001816 16 H 0.005395 0.001003 -0.014368 -0.004648 -0.000380 -0.000384 17 H 0.005211 -0.024616 -0.008515 -0.000901 0.000034 0.000452 18 H 0.003615 -0.003763 0.018942 0.000473 -0.000438 0.000188 19 O 0.023912 -0.000367 0.009598 -0.003973 0.000556 -0.000286 20 O -0.009938 0.001889 -0.000481 -0.001041 0.000879 -0.000086 21 H -0.000382 0.000036 -0.001259 0.000212 -0.000009 0.000010 13 14 15 16 17 18 1 H 0.000136 0.000019 0.015517 -0.002682 0.002561 -0.000109 2 C 0.002038 0.000290 -0.057389 -0.026546 -0.004314 -0.018286 3 H 0.000274 0.000699 -0.008126 0.002694 -0.002627 -0.001662 4 H -0.000067 -0.000070 -0.068248 -0.003945 -0.005163 -0.008808 5 C -0.003058 -0.002063 -0.652081 -0.003785 -0.091596 -0.167994 6 C -0.009948 0.000641 -0.058322 -0.003308 -0.048083 0.011007 7 H -0.001459 0.001787 0.049913 0.005395 0.005211 0.003615 8 H -0.003434 -0.000620 -0.062628 0.001003 -0.024616 -0.003763 9 C -0.026324 -0.022788 -0.036476 -0.014368 -0.008515 0.018942 10 H -0.002668 -0.014529 -0.026933 -0.004648 -0.000901 0.000473 11 C 0.406848 0.416991 0.005187 -0.000380 0.000034 -0.000438 12 H 0.014041 0.003043 0.001816 -0.000384 0.000452 0.000188 13 H 0.350749 0.000315 0.002281 -0.000536 0.000629 0.000108 14 H 0.000315 0.337543 0.000825 0.000660 -0.000133 -0.000173 15 C 0.002281 0.000825 6.813796 0.408671 0.511273 0.447261 16 H -0.000536 0.000660 0.408671 0.368361 0.001338 -0.017112 17 H 0.000629 -0.000133 0.511273 0.001338 0.402874 -0.005090 18 H 0.000108 -0.000173 0.447261 -0.017112 -0.005090 0.429167 19 O 0.000461 0.000177 0.109945 0.003680 0.021989 0.006732 20 O 0.000288 0.000060 -0.007571 -0.000935 -0.007427 0.013143 21 H -0.000029 -0.000012 0.021518 -0.000175 0.004886 0.007010 19 20 21 1 H 0.011093 -0.004521 0.000386 2 C 0.093552 0.052766 -0.005358 3 H -0.002672 0.014278 -0.001749 4 H 0.016692 -0.035240 0.002290 5 C -0.584289 -0.167711 -0.001030 6 C 0.026841 0.001655 0.000549 7 H 0.023912 -0.009938 -0.000382 8 H -0.000367 0.001889 0.000036 9 C 0.009598 -0.000481 -0.001259 10 H -0.003973 -0.001041 0.000212 11 C 0.000556 0.000879 -0.000009 12 H -0.000286 -0.000086 0.000010 13 H 0.000461 0.000288 -0.000029 14 H 0.000177 0.000060 -0.000012 15 C 0.109945 -0.007571 0.021518 16 H 0.003680 -0.000935 -0.000175 17 H 0.021989 -0.007427 0.004886 18 H 0.006732 0.013143 0.007010 19 O 9.015263 -0.143887 0.009898 20 O -0.143887 8.444584 0.183777 21 H 0.009898 0.183777 0.622725 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000536 -0.000504 0.000395 -0.000156 0.000081 0.000961 2 C -0.000504 0.020381 -0.001195 0.001359 -0.006302 -0.000185 3 H 0.000395 -0.001195 -0.002612 0.003102 0.004025 0.000610 4 H -0.000156 0.001359 0.003102 -0.004215 -0.005104 -0.000008 5 C 0.000081 -0.006302 0.004025 -0.005104 0.001250 0.014618 6 C 0.000961 -0.000185 0.000610 -0.000008 0.014618 -0.096042 7 H -0.000189 0.001103 0.000468 -0.000267 -0.002751 0.015552 8 H 0.000139 -0.000162 -0.000301 0.000214 -0.003172 0.017320 9 C 0.000273 -0.008429 -0.003503 0.002120 -0.007255 -0.038595 10 H 0.000171 -0.000749 0.000799 0.000362 0.002906 0.011861 11 C -0.000220 -0.000158 0.000543 -0.000284 0.000937 0.032434 12 H 0.000029 0.000327 0.000008 -0.000019 -0.000649 0.004409 13 H -0.000008 0.000104 0.000050 -0.000002 0.000885 0.005018 14 H -0.000016 -0.000251 0.000008 -0.000011 -0.000166 0.000999 15 C -0.000449 -0.006058 -0.001101 0.001650 -0.001914 0.008237 16 H -0.000049 -0.004872 0.000147 -0.000328 0.002818 0.005697 17 H -0.000026 0.000017 0.000338 -0.000322 -0.001584 -0.001554 18 H -0.000118 0.006525 -0.000444 0.000860 0.000290 -0.006053 19 O -0.000113 -0.002638 -0.001038 0.001465 0.006426 0.000730 20 O -0.000088 -0.000132 0.000031 0.000278 -0.000874 0.000226 21 H -0.000028 -0.000464 0.000026 -0.000032 -0.000520 0.000401 7 8 9 10 11 12 1 H -0.000189 0.000139 0.000273 0.000171 -0.000220 0.000029 2 C 0.001103 -0.000162 -0.008429 -0.000749 -0.000158 0.000327 3 H 0.000468 -0.000301 -0.003503 0.000799 0.000543 0.000008 4 H -0.000267 0.000214 0.002120 0.000362 -0.000284 -0.000019 5 C -0.002751 -0.003172 -0.007255 0.002906 0.000937 -0.000649 6 C 0.015552 0.017320 -0.038595 0.011861 0.032434 0.004409 7 H 0.040285 -0.002974 0.011511 0.000007 0.003263 -0.000584 8 H -0.002974 0.021861 -0.038947 0.002924 0.004643 0.000282 9 C 0.011511 -0.038947 1.379663 -0.068623 -0.104463 -0.009491 10 H 0.000007 0.002924 -0.068623 -0.080838 0.014248 -0.000068 11 C 0.003263 0.004643 -0.104463 0.014248 -0.039063 0.016846 12 H -0.000584 0.000282 -0.009491 -0.000068 0.016846 0.034052 13 H 0.000603 0.000385 -0.017656 0.000717 0.005768 -0.000660 14 H -0.000007 0.000082 0.005182 -0.001119 0.000377 -0.002518 15 C -0.000208 0.003445 -0.015745 -0.001619 -0.000844 -0.000238 16 H -0.000115 0.001191 -0.021366 -0.000235 0.001287 -0.000434 17 H 0.000209 -0.000786 0.003443 0.000159 -0.000770 0.000066 18 H 0.000246 -0.001184 0.014296 0.000288 -0.001224 0.000065 19 O -0.001667 -0.000207 -0.003518 -0.000213 -0.000075 -0.000018 20 O 0.000212 0.000275 -0.000528 -0.000062 -0.000060 -0.000006 21 H -0.000067 0.000161 -0.000504 -0.000041 0.000040 -0.000010 13 14 15 16 17 18 1 H -0.000008 -0.000016 -0.000449 -0.000049 -0.000026 -0.000118 2 C 0.000104 -0.000251 -0.006058 -0.004872 0.000017 0.006525 3 H 0.000050 0.000008 -0.001101 0.000147 0.000338 -0.000444 4 H -0.000002 -0.000011 0.001650 -0.000328 -0.000322 0.000860 5 C 0.000885 -0.000166 -0.001914 0.002818 -0.001584 0.000290 6 C 0.005018 0.000999 0.008237 0.005697 -0.001554 -0.006053 7 H 0.000603 -0.000007 -0.000208 -0.000115 0.000209 0.000246 8 H 0.000385 0.000082 0.003445 0.001191 -0.000786 -0.001184 9 C -0.017656 0.005182 -0.015745 -0.021366 0.003443 0.014296 10 H 0.000717 -0.001119 -0.001619 -0.000235 0.000159 0.000288 11 C 0.005768 0.000377 -0.000844 0.001287 -0.000770 -0.001224 12 H -0.000660 -0.002518 -0.000238 -0.000434 0.000066 0.000065 13 H 0.011105 0.001969 -0.000282 0.000019 -0.000086 0.000002 14 H 0.001969 0.003644 0.000271 0.000534 -0.000097 -0.000149 15 C -0.000282 0.000271 0.041651 0.006003 0.001904 -0.020013 16 H 0.000019 0.000534 0.006003 0.002886 -0.000941 -0.009689 17 H -0.000086 -0.000097 0.001904 -0.000941 0.000787 -0.001536 18 H 0.000002 -0.000149 -0.020013 -0.009689 -0.001536 0.022536 19 O -0.000113 0.000049 0.000121 0.000252 0.000531 -0.000613 20 O -0.000014 0.000003 0.000937 0.000166 -0.000094 -0.000857 21 H -0.000002 0.000009 0.000880 0.000337 0.000003 -0.000733 19 20 21 1 H -0.000113 -0.000088 -0.000028 2 C -0.002638 -0.000132 -0.000464 3 H -0.001038 0.000031 0.000026 4 H 0.001465 0.000278 -0.000032 5 C 0.006426 -0.000874 -0.000520 6 C 0.000730 0.000226 0.000401 7 H -0.001667 0.000212 -0.000067 8 H -0.000207 0.000275 0.000161 9 C -0.003518 -0.000528 -0.000504 10 H -0.000213 -0.000062 -0.000041 11 C -0.000075 -0.000060 0.000040 12 H -0.000018 -0.000006 -0.000010 13 H -0.000113 -0.000014 -0.000002 14 H 0.000049 0.000003 0.000009 15 C 0.000121 0.000937 0.000880 16 H 0.000252 0.000166 0.000337 17 H 0.000531 -0.000094 0.000003 18 H -0.000613 -0.000857 -0.000733 19 O -0.000911 0.000672 0.000208 20 O 0.000672 -0.000260 0.000169 21 H 0.000208 0.000169 0.000118 Mulliken charges and spin densities: 1 2 1 H 0.247810 -0.000453 2 C -1.384699 -0.002284 3 H 0.284115 0.000357 4 H 0.276561 0.000662 5 C 2.015933 0.003945 6 C -0.207662 -0.023365 7 H 0.303436 0.064630 8 H 0.192375 0.005190 9 C -0.560534 1.077865 10 H 0.431844 -0.119124 11 C -1.042344 -0.066773 12 H 0.279384 0.041391 13 H 0.269355 0.007801 14 H 0.277335 0.008794 15 C -1.410229 0.016627 16 H 0.287002 -0.016692 17 H 0.247216 -0.000338 18 H 0.285792 0.002496 19 O -0.614915 -0.000672 20 O -0.334483 -0.000008 21 H 0.156707 -0.000048 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.576213 -0.001718 5 C 2.015933 0.003945 6 C 0.288150 0.046455 9 C -0.128690 0.958741 11 C -0.216269 -0.008788 15 C -0.590219 0.002093 19 O -0.614915 -0.000672 20 O -0.177776 -0.000056 Electronic spatial extent (au): = 1279.3593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0061 Y= 0.0196 Z= 1.4700 Tot= 1.7814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3358 YY= -49.7637 ZZ= -51.7251 XY= 1.5259 XZ= -4.7671 YZ= -1.8225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2724 YY= 0.8445 ZZ= -1.1169 XY= 1.5259 XZ= -4.7671 YZ= -1.8225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.4840 YYY= -6.8107 ZZZ= -5.0801 XYY= -8.6848 XXY= -9.4234 XXZ= 11.9077 XZZ= -6.0728 YZZ= -1.6584 YYZ= 2.8687 XYZ= 5.5014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1154.0475 YYYY= -255.3076 ZZZZ= -240.0188 XXXY= 45.7457 XXXZ= -31.8762 YYYX= 17.7777 YYYZ= -1.1475 ZZZX= -0.2579 ZZZY= -0.1542 XXYY= -223.5284 XXZZ= -238.8289 YYZZ= -82.9817 XXYZ= -8.9300 YYXZ= -0.9366 ZZXY= 2.6732 N-N= 4.085450736422D+02 E-N=-1.719653556273D+03 KE= 3.844596409183D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00007 0.29826 0.10643 0.09949 2 C(13) -0.00083 -0.93537 -0.33376 -0.31201 3 H(1) 0.00012 0.54067 0.19292 0.18035 4 H(1) 0.00016 0.69600 0.24835 0.23216 5 C(13) 0.00871 9.78793 3.49258 3.26490 6 C(13) -0.02655 -29.84630 -10.64990 -9.95565 7 H(1) 0.02721 121.62734 43.39966 40.57051 8 H(1) 0.00881 39.37134 14.04867 13.13287 9 C(13) 0.04251 47.79382 17.05402 15.94230 10 H(1) -0.01284 -57.38210 -20.47536 -19.14061 11 C(13) -0.02678 -30.10822 -10.74336 -10.04302 12 H(1) 0.02798 125.04923 44.62067 41.71193 13 H(1) 0.01287 57.51534 20.52290 19.18505 14 H(1) 0.00276 12.34856 4.40627 4.11904 15 C(13) 0.00110 1.24196 0.44316 0.41427 16 H(1) 0.00059 2.62988 0.93840 0.87723 17 H(1) -0.00004 -0.15886 -0.05669 -0.05299 18 H(1) 0.00001 0.06426 0.02293 0.02143 19 O(17) -0.00363 2.20262 0.78595 0.73471 20 O(17) -0.00028 0.17202 0.06138 0.05738 21 H(1) 0.00001 0.02560 0.00913 0.00854 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002972 -0.001389 -0.001583 2 Atom 0.005312 -0.002346 -0.002966 3 Atom 0.002458 0.001864 -0.004322 4 Atom 0.002653 -0.000934 -0.001720 5 Atom 0.021734 -0.010078 -0.011655 6 Atom 0.004215 -0.009167 0.004952 7 Atom 0.001365 -0.005999 0.004634 8 Atom -0.000886 0.009402 -0.008516 9 Atom -0.526077 -0.482483 1.008560 10 Atom -0.072951 0.070833 0.002118 11 Atom 0.007721 -0.008711 0.000991 12 Atom 0.006944 -0.005671 -0.001272 13 Atom 0.002048 0.006826 -0.008873 14 Atom 0.016542 -0.009086 -0.007457 15 Atom 0.009898 -0.005892 -0.004006 16 Atom 0.006649 -0.007406 0.000757 17 Atom 0.002765 -0.001781 -0.000984 18 Atom 0.003400 -0.002362 -0.001039 19 Atom 0.001708 -0.007377 0.005668 20 Atom 0.001304 -0.001955 0.000651 21 Atom 0.001837 -0.000835 -0.001002 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003366 0.003307 -0.001505 2 Atom -0.004320 0.001349 -0.000672 3 Atom -0.007401 0.000243 -0.000621 4 Atom -0.002100 0.000358 -0.000167 5 Atom -0.005890 -0.001470 0.001229 6 Atom 0.009456 0.010914 0.001832 7 Atom 0.006583 0.008564 0.006419 8 Atom 0.012067 0.001082 0.003475 9 Atom 0.049178 -0.229381 -0.336258 10 Atom -0.005784 -0.012468 0.007768 11 Atom -0.010518 -0.006896 -0.000462 12 Atom -0.007826 -0.008146 0.004582 13 Atom -0.012495 0.002619 -0.001775 14 Atom -0.000788 0.003622 -0.001239 15 Atom 0.006084 -0.000179 0.003398 16 Atom -0.001390 -0.010018 0.003270 17 Atom 0.003181 -0.004238 -0.002194 18 Atom -0.000595 -0.002583 0.000669 19 Atom 0.000717 0.000160 -0.003190 20 Atom 0.001198 0.003825 -0.000007 21 Atom 0.000896 -0.000281 -0.000075 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0035 -1.844 -0.658 -0.615 -0.5874 -0.4851 0.6478 1 H(1) Bbb -0.0030 -1.593 -0.568 -0.531 0.0758 0.7639 0.6409 Bcc 0.0064 3.437 1.226 1.146 0.8057 -0.4256 0.4119 Baa -0.0043 -0.576 -0.206 -0.192 0.4036 0.9135 0.0520 2 C(13) Bbb -0.0032 -0.427 -0.152 -0.142 -0.1516 0.0107 0.9884 Bcc 0.0075 1.003 0.358 0.334 0.9023 -0.4067 0.1428 Baa -0.0053 -2.842 -1.014 -0.948 0.6582 0.7012 0.2739 3 H(1) Bbb -0.0043 -2.277 -0.813 -0.760 -0.2202 -0.1686 0.9608 Bcc 0.0096 5.119 1.827 1.708 0.7199 -0.6927 0.0435 Baa -0.0019 -1.015 -0.362 -0.338 0.4177 0.9085 0.0138 4 H(1) Bbb -0.0017 -0.933 -0.333 -0.311 -0.0724 0.0182 0.9972 Bcc 0.0037 1.948 0.695 0.650 0.9057 -0.4175 0.0734 Baa -0.0124 -1.668 -0.595 -0.556 -0.0667 -0.5883 0.8059 5 C(13) Bbb -0.0104 -1.401 -0.500 -0.467 0.1714 0.7889 0.5901 Bcc 0.0229 3.069 1.095 1.024 0.9829 -0.1775 -0.0482 Baa -0.0148 -1.989 -0.710 -0.663 -0.5315 0.8187 0.2175 6 C(13) Bbb -0.0031 -0.415 -0.148 -0.139 -0.4604 -0.4947 0.7370 Bcc 0.0179 2.404 0.858 0.802 0.7110 0.2916 0.6399 Baa -0.0101 -5.367 -1.915 -1.790 -0.3989 0.9026 -0.1618 7 H(1) Bbb -0.0055 -2.954 -1.054 -0.985 -0.6930 -0.1811 0.6978 Bcc 0.0156 8.321 2.969 2.776 0.6005 0.3905 0.6978 Baa -0.0099 -5.296 -1.890 -1.767 0.5212 -0.4552 0.7219 8 H(1) Bbb -0.0079 -4.222 -1.507 -1.408 -0.6589 0.3229 0.6794 Bcc 0.0178 9.519 3.397 3.175 0.5423 0.8298 0.1317 Baa -0.5596 -75.097 -26.796 -25.050 0.9894 0.0014 0.1450 9 C(13) Bbb -0.5548 -74.449 -26.565 -24.834 -0.0315 0.9781 0.2058 Bcc 1.1144 149.546 53.362 49.883 -0.1416 -0.2081 0.9678 Baa -0.0751 -40.073 -14.299 -13.367 0.9872 0.0308 0.1563 10 H(1) Bbb 0.0030 1.627 0.581 0.543 -0.1513 -0.1253 0.9805 Bcc 0.0721 38.445 13.718 12.824 -0.0498 0.9916 0.1190 Baa -0.0147 -1.968 -0.702 -0.656 0.4714 0.8507 0.2327 11 C(13) Bbb -0.0007 -0.101 -0.036 -0.034 0.2501 -0.3819 0.8897 Bcc 0.0154 2.069 0.738 0.690 0.8457 -0.3612 -0.3928 Baa -0.0095 -5.075 -1.811 -1.693 0.3608 0.9197 -0.1547 12 H(1) Bbb -0.0063 -3.349 -1.195 -1.117 0.5016 -0.0515 0.8636 Bcc 0.0158 8.424 3.006 2.810 0.7863 -0.3892 -0.4799 Baa -0.0098 -5.203 -1.857 -1.736 -0.4580 -0.2540 0.8519 13 H(1) Bbb -0.0078 -4.138 -1.477 -1.380 0.6210 0.5943 0.5110 Bcc 0.0175 9.342 3.333 3.116 -0.6361 0.7631 -0.1145 Baa -0.0098 -5.229 -1.866 -1.744 -0.0462 0.8520 0.5215 14 H(1) Bbb -0.0073 -3.901 -1.392 -1.301 -0.1448 -0.5223 0.8404 Bcc 0.0171 9.130 3.258 3.045 0.9884 -0.0367 0.1475 Baa -0.0098 -1.318 -0.470 -0.440 -0.2606 0.8300 -0.4931 15 C(13) Bbb -0.0022 -0.296 -0.106 -0.099 -0.2128 0.4488 0.8679 Bcc 0.0120 1.614 0.576 0.538 0.9417 0.3311 0.0596 Baa -0.0091 -4.876 -1.740 -1.627 -0.2713 0.7979 -0.5383 16 H(1) Bbb -0.0054 -2.902 -1.035 -0.968 0.5558 0.5865 0.5892 Bcc 0.0146 7.778 2.775 2.594 0.7858 -0.1393 -0.6026 Baa -0.0038 -2.012 -0.718 -0.671 0.4352 0.2558 0.8632 17 H(1) Bbb -0.0034 -1.823 -0.651 -0.608 -0.4705 0.8821 -0.0242 Bcc 0.0072 3.835 1.369 1.279 0.7676 0.3956 -0.5043 Baa -0.0027 -1.450 -0.517 -0.484 -0.1634 0.8038 -0.5721 18 H(1) Bbb -0.0020 -1.049 -0.374 -0.350 0.4039 0.5835 0.7045 Bcc 0.0047 2.498 0.891 0.833 0.9001 -0.1160 -0.4200 Baa -0.0082 0.591 0.211 0.197 -0.0742 0.9716 0.2249 19 O(17) Bbb 0.0018 -0.128 -0.046 -0.043 0.9972 0.0720 0.0180 Bcc 0.0064 -0.464 -0.165 -0.155 -0.0013 -0.2256 0.9742 Baa -0.0034 0.244 0.087 0.081 0.6157 -0.5256 -0.5871 20 O(17) Bbb -0.0016 0.113 0.040 0.038 0.2722 0.8411 -0.4674 Bcc 0.0049 -0.357 -0.127 -0.119 0.7395 0.1280 0.6609 Baa -0.0011 -0.592 -0.211 -0.197 -0.2992 0.9467 -0.1194 21 H(1) Bbb -0.0010 -0.548 -0.196 -0.183 0.0526 0.1413 0.9886 Bcc 0.0021 1.140 0.407 0.380 0.9527 0.2895 -0.0921 --------------------------------------------------------------------------------- 1\1\GINC-NODE141\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\05-Jul-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M015\\0,2\H,-0.6625898 078,1.6308562463,-1.4906505836\C,-0.770245982,1.547301881,-0.409489695 6\H,-0.0735247297,2.2368264239,0.0658276614\H,-1.7801244323,1.84605845 05,-0.1359363945\C,-0.5061408375,0.1170676793,0.0403160374\C,0.8360545 04,-0.4138213167,-0.4781712901\H,0.8041041904,-0.3732678673,-1.5771894 568\H,0.9038119527,-1.4774086381,-0.2270798804\C,2.0386702715,0.295205 0482,0.0302130143\H,1.97951688,1.3539882353,0.244735217\C,3.3754467998 ,-0.3425020438,-0.0605184068\H,3.7175096568,-0.422474418,-1.1018602379 \H,3.3569307591,-1.3632145008,0.3324498357\H,4.1321137842,0.2198462883 ,0.4847986224\C,-0.6110874907,-0.0280725867,1.5523716372\H,0.164771514 8,0.5619657232,2.0391771797\H,-0.4781379237,-1.0708467087,1.8438841173 \H,-1.5784849286,0.3221891019,1.9097062743\O,-1.4265366899,-0.77720127 32,-0.6158260392\O,-2.7655903464,-0.4380709674,-0.2718842248\H,-2.9925 201449,-1.1495327569,0.334251613\\Version=EM64L-G09RevD.01\State=2-A\H F=-386.7947186\S2=0.75479\S2-1=0.\S2A=0.750018\RMSD=4.989e-09\RMSF=2.7 72e-06\Dipole=0.3943256,-0.0310876,0.5785745\Quadrupole=0.2136971,0.81 51816,-1.0288787,1.3779206,-3.4506692,-1.2477667\PG=C01 [X(C6H13O2)]\\ @ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 6 days 19 hours 23 minutes 42.2 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Thu Jul 5 07:33:41 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-p15-avtz.chk" ---- M015 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.6625898078,1.6308562463,-1.4906505836 C,0,-0.770245982,1.547301881,-0.4094896956 H,0,-0.0735247297,2.2368264239,0.0658276614 H,0,-1.7801244323,1.8460584505,-0.1359363945 C,0,-0.5061408375,0.1170676793,0.0403160374 C,0,0.836054504,-0.4138213167,-0.4781712901 H,0,0.8041041904,-0.3732678673,-1.5771894568 H,0,0.9038119527,-1.4774086381,-0.2270798804 C,0,2.0386702715,0.2952050482,0.0302130143 H,0,1.97951688,1.3539882353,0.244735217 C,0,3.3754467998,-0.3425020438,-0.0605184068 H,0,3.7175096568,-0.422474418,-1.1018602379 H,0,3.3569307591,-1.3632145008,0.3324498357 H,0,4.1321137842,0.2198462883,0.4847986224 C,0,-0.6110874907,-0.0280725867,1.5523716372 H,0,0.1647715148,0.5619657232,2.0391771797 H,0,-0.4781379237,-1.0708467087,1.8438841173 H,0,-1.5784849286,0.3221891019,1.9097062743 O,0,-1.4265366899,-0.7772012732,-0.6158260392 O,0,-2.7655903464,-0.4380709674,-0.2718842248 H,0,-2.9925201449,-1.1495327569,0.334251613 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0894 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5224 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5337 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5226 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4413 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1002 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0949 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4858 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4839 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.099 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0939 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0895 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0909 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0891 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4235 calculate D2E/DX2 analytically ! ! R20 R(20,21) 0.9618 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7339 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6673 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3674 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.0651 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.7791 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1623 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 112.1565 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.7777 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.7315 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.2873 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 100.9633 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 110.4214 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.429 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.2328 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.3094 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 105.4663 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.3474 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.5726 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 119.3803 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 120.2109 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 118.8128 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.6913 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.3332 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.9237 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.1264 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.2033 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.2813 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.0596 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.3704 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.8778 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.1487 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.1649 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 109.1467 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 110.053 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 101.4191 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 52.6636 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 178.4528 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -58.6951 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -67.8201 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 57.969 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -179.1788 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 172.665 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -61.5458 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 61.3063 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -59.5538 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -172.988 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 63.923 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 174.39 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 60.9558 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -62.1332 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 57.202 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -56.2321 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -179.3211 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -64.1397 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 176.5654 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 55.4959 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 62.1256 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -57.1693 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -178.2388 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 173.4016 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 54.1067 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.9628 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -60.7996 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -179.3278 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 62.8507 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -32.6355 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 161.9346 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) 89.2856 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,11) -76.1442 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) -155.0107 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) 39.5595 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 68.5999 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -49.8419 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -171.1874 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -96.9118 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 144.6464 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) 23.3009 calculate D2E/DX2 analytically ! ! D43 D(5,19,20,21) -106.0676 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.662590 1.630856 -1.490651 2 6 0 -0.770246 1.547302 -0.409490 3 1 0 -0.073525 2.236826 0.065828 4 1 0 -1.780124 1.846058 -0.135936 5 6 0 -0.506141 0.117068 0.040316 6 6 0 0.836055 -0.413821 -0.478171 7 1 0 0.804104 -0.373268 -1.577189 8 1 0 0.903812 -1.477409 -0.227080 9 6 0 2.038670 0.295205 0.030213 10 1 0 1.979517 1.353988 0.244735 11 6 0 3.375447 -0.342502 -0.060518 12 1 0 3.717510 -0.422474 -1.101860 13 1 0 3.356931 -1.363215 0.332450 14 1 0 4.132114 0.219846 0.484799 15 6 0 -0.611087 -0.028073 1.552372 16 1 0 0.164772 0.561966 2.039177 17 1 0 -0.478138 -1.070847 1.843884 18 1 0 -1.578485 0.322189 1.909706 19 8 0 -1.426537 -0.777201 -0.615826 20 8 0 -2.765590 -0.438071 -0.271884 21 1 0 -2.992520 -1.149533 0.334252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089716 0.000000 3 H 1.771108 1.089399 0.000000 4 H 1.769307 1.088091 1.762354 0.000000 5 C 2.158678 1.522382 2.163605 2.154880 0.000000 6 C 2.729790 2.535926 2.854681 3.473985 1.533676 7 H 2.484994 2.744210 3.206607 3.698764 2.138573 8 H 3.702909 3.461881 3.851821 4.272851 2.145186 9 C 3.375470 3.106621 2.869239 4.125039 2.551058 10 H 3.173160 2.833121 2.241961 3.810767 2.783928 11 C 4.716478 4.569454 4.308631 5.601375 3.909999 12 H 4.853102 4.949681 4.775701 6.025216 4.408503 13 H 5.333357 5.104426 4.979900 6.075208 4.147276 14 H 5.374247 5.157036 4.683070 6.163152 4.660637 15 C 3.466220 2.521118 2.761984 2.780180 1.522627 16 H 3.779780 2.800199 2.599241 3.187889 2.154879 17 H 4.295619 3.466659 3.777022 3.758084 2.159811 18 H 3.756847 2.744599 3.054608 2.558806 2.164859 19 O 2.673513 2.424171 3.373375 2.690132 1.441308 20 O 3.191937 2.818162 3.810032 2.491359 2.347501 21 H 4.060715 3.572754 4.478841 3.265662 2.805843 6 7 8 9 10 6 C 0.000000 7 H 1.100230 0.000000 8 H 1.094923 1.746959 0.000000 9 C 1.485752 2.134187 2.120439 0.000000 10 H 2.226039 2.772078 3.065381 1.081915 0.000000 11 C 2.574497 2.985472 2.724837 1.483871 2.218080 12 H 2.948194 2.952336 3.129700 2.148291 2.826616 13 H 2.813054 3.338209 2.518711 2.139980 3.047647 14 H 3.491827 3.959700 3.716097 2.143556 2.444909 15 C 2.523118 3.451968 2.749899 3.072896 3.214224 16 H 2.782054 3.789659 3.137061 2.760180 2.672194 17 H 2.747858 3.719477 2.522691 3.389664 3.804887 18 H 3.474719 4.280051 3.737139 4.076400 4.061541 19 O 2.295716 2.462345 2.464130 3.684438 4.108982 20 O 3.607629 3.801413 3.814019 4.869279 5.098472 21 H 3.982372 4.320943 3.950190 5.243337 5.567475 11 12 13 14 15 11 C 0.000000 12 H 1.098997 0.000000 13 H 1.093902 1.752785 0.000000 14 H 1.089106 1.761238 1.769237 0.000000 15 C 4.311929 5.092863 4.360732 4.868176 0.000000 16 H 3.941474 4.843262 4.099892 4.274686 1.089533 17 H 4.359742 5.167326 4.132513 4.976688 1.090886 18 H 5.372619 6.137721 5.448546 5.886576 1.089141 19 O 4.853491 5.179119 4.911639 5.753614 2.434591 20 O 6.145417 6.536030 6.221445 6.970204 2.852699 21 H 6.431030 6.900401 6.353046 7.256602 2.900467 16 17 18 19 20 16 H 0.000000 17 H 1.765658 0.000000 18 H 1.764426 1.776413 0.000000 19 O 3.372636 2.652520 2.758634 0.000000 20 O 3.863690 3.179516 2.597413 1.423506 0.000000 21 H 3.975486 2.933820 2.578278 1.869113 0.961809 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.664076 1.531978 -1.593186 2 6 0 -0.769004 1.523509 -0.508567 3 1 0 -0.069040 2.242075 -0.083710 4 1 0 -1.777282 1.843452 -0.253708 5 6 0 -0.507706 0.126913 0.038142 6 6 0 0.831560 -0.442500 -0.445900 7 1 0 0.796713 -0.477740 -1.545014 8 1 0 0.897003 -1.486437 -0.122222 9 6 0 2.037561 0.296282 0.009315 10 1 0 1.981984 1.367511 0.150450 11 6 0 3.372278 -0.350178 -0.040610 12 1 0 3.711260 -0.502803 -1.074821 13 1 0 3.351958 -1.341299 0.421869 14 1 0 4.132021 0.246162 0.462700 15 6 0 -0.608918 0.086712 1.556869 16 1 0 0.169934 0.706584 1.999847 17 1 0 -0.478114 -0.933870 1.919271 18 1 0 -1.574340 0.463689 1.891649 19 8 0 -1.432417 -0.807708 -0.552419 20 8 0 -2.769560 -0.441643 -0.229289 21 1 0 -2.996836 -1.108924 0.425049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0438185 1.0404960 1.0217773 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 408.5580668512 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 = 408.5450736422 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p15-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 = 0.7548 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) = -386.794718611 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0061 = 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 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 0.12239689D+03 **** Warning!!: The largest beta MO coefficient is 0.12063539D+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= 6.90D+01 9.07D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 5.31D+00 2.73D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 3.05D-01 6.43D-02. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 6.05D-03 1.22D-02. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 6.18D-05 7.04D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 4.36D-07 6.62D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 3.46D-09 5.90D-06. 40 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 3.06D-11 4.74D-07. 3 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 3.02D-13 3.20D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 3.18D-15 3.48D-09. 3 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 2.20D-15 5.05D-09. 3 vectors produced by pass 11 Test12= 6.25D-14 1.52D-09 XBig12= 2.88D-15 4.00D-09. 2 vectors produced by pass 12 Test12= 6.25D-14 1.52D-09 XBig12= 7.28D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 495 with 66 vectors. Isotropic polarizability for W= 0.000000 86.24 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 -- -19.30497 -19.30470 -10.34760 -10.29461 -10.28696 Alpha occ. eigenvalues -- -10.28049 -10.27422 -10.26951 -1.22977 -1.01851 Alpha occ. eigenvalues -- -0.90622 -0.86025 -0.79304 -0.79163 -0.69669 Alpha occ. eigenvalues -- -0.64548 -0.60637 -0.57824 -0.56434 -0.53989 Alpha occ. eigenvalues -- -0.51950 -0.50677 -0.49970 -0.48227 -0.46959 Alpha occ. eigenvalues -- -0.46466 -0.45312 -0.43664 -0.43231 -0.41017 Alpha occ. eigenvalues -- -0.38049 -0.35183 -0.26895 Alpha virt. eigenvalues -- 0.02865 0.03326 0.03734 0.04063 0.05181 Alpha virt. eigenvalues -- 0.05376 0.05464 0.06092 0.06273 0.07550 Alpha virt. eigenvalues -- 0.07621 0.08117 0.08671 0.10328 0.10813 Alpha virt. eigenvalues -- 0.11323 0.11426 0.11612 0.12268 0.12360 Alpha virt. eigenvalues -- 0.12925 0.13599 0.13912 0.14405 0.14737 Alpha virt. eigenvalues -- 0.15000 0.15271 0.15964 0.16336 0.16675 Alpha virt. eigenvalues -- 0.17408 0.18279 0.18406 0.18444 0.19183 Alpha virt. eigenvalues -- 0.19609 0.20138 0.21231 0.21567 0.22318 Alpha virt. eigenvalues -- 0.22626 0.23260 0.23594 0.24011 0.24210 Alpha virt. eigenvalues -- 0.25583 0.26007 0.26847 0.27169 0.28175 Alpha virt. eigenvalues -- 0.28882 0.29150 0.29555 0.29938 0.30088 Alpha virt. eigenvalues -- 0.30631 0.30757 0.31390 0.31940 0.32245 Alpha virt. eigenvalues -- 0.32859 0.33216 0.33755 0.34367 0.34887 Alpha virt. eigenvalues -- 0.35663 0.35799 0.36327 0.37138 0.37354 Alpha virt. eigenvalues -- 0.37574 0.38353 0.38694 0.38775 0.38864 Alpha virt. eigenvalues -- 0.39442 0.39783 0.40479 0.40763 0.41132 Alpha virt. eigenvalues -- 0.41572 0.42491 0.42605 0.42717 0.43398 Alpha virt. eigenvalues -- 0.43836 0.44104 0.44608 0.45094 0.45135 Alpha virt. eigenvalues -- 0.45941 0.46424 0.47244 0.47513 0.48149 Alpha virt. eigenvalues -- 0.48362 0.48635 0.48934 0.49604 0.50045 Alpha virt. eigenvalues -- 0.50659 0.50707 0.51495 0.52276 0.52501 Alpha virt. eigenvalues -- 0.53389 0.53916 0.54456 0.54756 0.55027 Alpha virt. eigenvalues -- 0.55749 0.56697 0.57072 0.57411 0.58259 Alpha virt. eigenvalues -- 0.58916 0.58988 0.60241 0.60962 0.61628 Alpha virt. eigenvalues -- 0.61770 0.62755 0.63237 0.63571 0.64761 Alpha virt. eigenvalues -- 0.65048 0.66402 0.66700 0.68733 0.68894 Alpha virt. eigenvalues -- 0.68970 0.69189 0.69971 0.70922 0.71659 Alpha virt. eigenvalues -- 0.73338 0.73869 0.74136 0.74851 0.75076 Alpha virt. eigenvalues -- 0.75820 0.76306 0.76611 0.77472 0.78169 Alpha virt. eigenvalues -- 0.78645 0.79141 0.80302 0.80956 0.81582 Alpha virt. eigenvalues -- 0.82342 0.82609 0.83666 0.84143 0.84631 Alpha virt. eigenvalues -- 0.85399 0.86058 0.86464 0.87074 0.87577 Alpha virt. eigenvalues -- 0.88187 0.88261 0.88608 0.89843 0.90230 Alpha virt. eigenvalues -- 0.90513 0.92160 0.92308 0.92537 0.92688 Alpha virt. eigenvalues -- 0.93382 0.94367 0.95594 0.95870 0.96340 Alpha virt. eigenvalues -- 0.97292 0.98188 0.98363 0.99344 0.99648 Alpha virt. eigenvalues -- 0.99779 1.00300 1.00978 1.01069 1.01578 Alpha virt. eigenvalues -- 1.02080 1.03679 1.04272 1.04806 1.05202 Alpha virt. eigenvalues -- 1.05945 1.06875 1.07535 1.07788 1.08484 Alpha virt. eigenvalues -- 1.09008 1.09626 1.10089 1.10610 1.11233 Alpha virt. eigenvalues -- 1.12163 1.13193 1.14109 1.15099 1.15722 Alpha virt. eigenvalues -- 1.15878 1.16712 1.17138 1.17583 1.18409 Alpha virt. eigenvalues -- 1.18711 1.20574 1.20701 1.21484 1.22131 Alpha virt. eigenvalues -- 1.22287 1.23023 1.23880 1.25158 1.25686 Alpha virt. eigenvalues -- 1.26645 1.27281 1.28196 1.28554 1.29132 Alpha virt. eigenvalues -- 1.30544 1.31140 1.31588 1.32835 1.33153 Alpha virt. eigenvalues -- 1.33855 1.35618 1.36501 1.37550 1.38184 Alpha virt. eigenvalues -- 1.39209 1.39625 1.40311 1.40988 1.41172 Alpha virt. eigenvalues -- 1.42429 1.43103 1.44918 1.45589 1.46095 Alpha virt. eigenvalues -- 1.47087 1.47310 1.47578 1.47965 1.49270 Alpha virt. eigenvalues -- 1.49661 1.50703 1.51341 1.52830 1.53412 Alpha virt. eigenvalues -- 1.53616 1.54704 1.54905 1.55135 1.55467 Alpha virt. eigenvalues -- 1.56919 1.57851 1.58145 1.58356 1.59227 Alpha virt. eigenvalues -- 1.60195 1.60597 1.61178 1.61328 1.62974 Alpha virt. eigenvalues -- 1.63472 1.63869 1.65165 1.66012 1.66662 Alpha virt. eigenvalues -- 1.67235 1.67965 1.68656 1.69637 1.69764 Alpha virt. eigenvalues -- 1.70061 1.70690 1.71964 1.72169 1.73396 Alpha virt. eigenvalues -- 1.74600 1.75806 1.76154 1.76919 1.78055 Alpha virt. eigenvalues -- 1.79392 1.79769 1.80719 1.81348 1.82021 Alpha virt. eigenvalues -- 1.82923 1.83994 1.84303 1.85091 1.85865 Alpha virt. eigenvalues -- 1.87175 1.87670 1.89149 1.89755 1.90088 Alpha virt. eigenvalues -- 1.90916 1.92365 1.93109 1.93151 1.93882 Alpha virt. eigenvalues -- 1.95487 1.96494 1.97356 1.97677 1.98996 Alpha virt. eigenvalues -- 2.00003 2.02167 2.02344 2.03365 2.04399 Alpha virt. eigenvalues -- 2.05545 2.06135 2.06898 2.07660 2.09114 Alpha virt. eigenvalues -- 2.10429 2.11931 2.12889 2.13465 2.14444 Alpha virt. eigenvalues -- 2.15339 2.16424 2.17627 2.18333 2.18785 Alpha virt. eigenvalues -- 2.19555 2.20930 2.21150 2.22265 2.24075 Alpha virt. eigenvalues -- 2.24589 2.27438 2.28692 2.29408 2.30082 Alpha virt. eigenvalues -- 2.30877 2.32194 2.32889 2.33379 2.35036 Alpha virt. eigenvalues -- 2.36277 2.37905 2.40802 2.41327 2.42391 Alpha virt. eigenvalues -- 2.43072 2.44904 2.45395 2.46393 2.49564 Alpha virt. eigenvalues -- 2.52070 2.52903 2.56795 2.57848 2.59378 Alpha virt. eigenvalues -- 2.60654 2.63971 2.65161 2.69348 2.70384 Alpha virt. eigenvalues -- 2.71258 2.72425 2.74479 2.77419 2.81224 Alpha virt. eigenvalues -- 2.81559 2.83974 2.88622 2.90676 2.95419 Alpha virt. eigenvalues -- 2.98336 3.01041 3.02081 3.02868 3.05111 Alpha virt. eigenvalues -- 3.08581 3.08884 3.12374 3.14595 3.15345 Alpha virt. eigenvalues -- 3.17303 3.20246 3.22586 3.24772 3.26242 Alpha virt. eigenvalues -- 3.27110 3.28991 3.29887 3.30886 3.32768 Alpha virt. eigenvalues -- 3.34413 3.35747 3.37932 3.38851 3.39663 Alpha virt. eigenvalues -- 3.40305 3.41160 3.42814 3.44542 3.45582 Alpha virt. eigenvalues -- 3.47435 3.48104 3.48831 3.50376 3.50783 Alpha virt. eigenvalues -- 3.52126 3.53015 3.53556 3.55350 3.56496 Alpha virt. eigenvalues -- 3.57652 3.58645 3.59964 3.61233 3.61646 Alpha virt. eigenvalues -- 3.62674 3.63570 3.65189 3.65743 3.66520 Alpha virt. eigenvalues -- 3.67515 3.68831 3.69531 3.71255 3.72019 Alpha virt. eigenvalues -- 3.72944 3.73699 3.75307 3.75979 3.77148 Alpha virt. eigenvalues -- 3.78406 3.79266 3.80454 3.81953 3.82345 Alpha virt. eigenvalues -- 3.83497 3.84372 3.85281 3.86589 3.87215 Alpha virt. eigenvalues -- 3.88600 3.90132 3.92276 3.93460 3.94409 Alpha virt. eigenvalues -- 3.95829 3.96657 3.98496 3.98921 4.00363 Alpha virt. eigenvalues -- 4.01187 4.01658 4.03146 4.03253 4.04929 Alpha virt. eigenvalues -- 4.06267 4.07060 4.08887 4.09867 4.10883 Alpha virt. eigenvalues -- 4.12315 4.13556 4.13988 4.17067 4.17676 Alpha virt. eigenvalues -- 4.18063 4.20837 4.21374 4.22922 4.23301 Alpha virt. eigenvalues -- 4.25753 4.26703 4.27643 4.29131 4.30191 Alpha virt. eigenvalues -- 4.31545 4.35017 4.35991 4.36474 4.39159 Alpha virt. eigenvalues -- 4.39611 4.42299 4.44347 4.44972 4.47137 Alpha virt. eigenvalues -- 4.47737 4.49564 4.50374 4.52639 4.54004 Alpha virt. eigenvalues -- 4.55046 4.55941 4.58111 4.59045 4.60391 Alpha virt. eigenvalues -- 4.60909 4.62164 4.63498 4.65697 4.66583 Alpha virt. eigenvalues -- 4.67827 4.68604 4.69803 4.70666 4.71994 Alpha virt. eigenvalues -- 4.73404 4.74438 4.76037 4.78175 4.79730 Alpha virt. eigenvalues -- 4.80992 4.82011 4.83629 4.85147 4.87708 Alpha virt. eigenvalues -- 4.88753 4.90428 4.92027 4.92989 4.95505 Alpha virt. eigenvalues -- 4.97146 4.99021 5.00712 5.03340 5.04666 Alpha virt. eigenvalues -- 5.05411 5.07457 5.08614 5.09301 5.09774 Alpha virt. eigenvalues -- 5.12054 5.13449 5.15837 5.16118 5.19253 Alpha virt. eigenvalues -- 5.20429 5.20700 5.21202 5.22015 5.25031 Alpha virt. eigenvalues -- 5.25971 5.27013 5.28769 5.29415 5.31856 Alpha virt. eigenvalues -- 5.32239 5.33256 5.35123 5.36718 5.38592 Alpha virt. eigenvalues -- 5.40347 5.42611 5.42698 5.46397 5.49145 Alpha virt. eigenvalues -- 5.50290 5.53376 5.53827 5.56921 5.58762 Alpha virt. eigenvalues -- 5.59225 5.63274 5.64010 5.67617 5.71028 Alpha virt. eigenvalues -- 5.74463 5.77591 5.84065 5.86018 5.88092 Alpha virt. eigenvalues -- 5.89929 5.91525 5.92310 5.97844 5.98928 Alpha virt. eigenvalues -- 6.01666 6.03267 6.03688 6.04552 6.07782 Alpha virt. eigenvalues -- 6.09623 6.12873 6.21026 6.32207 6.36753 Alpha virt. eigenvalues -- 6.39634 6.41297 6.47015 6.51045 6.51360 Alpha virt. eigenvalues -- 6.54498 6.61376 6.64274 6.66333 6.69293 Alpha virt. eigenvalues -- 6.71814 6.74138 6.76036 6.79863 6.85564 Alpha virt. eigenvalues -- 6.94744 6.96198 6.98489 7.02211 7.04994 Alpha virt. eigenvalues -- 7.12891 7.14829 7.21573 7.33649 7.41808 Alpha virt. eigenvalues -- 7.54796 7.66205 7.79131 7.89424 8.27679 Alpha virt. eigenvalues -- 8.43141 15.33797 15.71638 16.59841 17.15970 Alpha virt. eigenvalues -- 17.57384 17.82191 19.06525 19.84004 Beta occ. eigenvalues -- -19.30496 -19.30468 -10.34739 -10.28771 -10.28343 Beta occ. eigenvalues -- -10.28124 -10.27412 -10.26953 -1.22972 -1.01821 Beta occ. eigenvalues -- -0.89566 -0.85164 -0.79246 -0.78973 -0.68396 Beta occ. eigenvalues -- -0.63366 -0.60584 -0.57603 -0.56101 -0.53306 Beta occ. eigenvalues -- -0.51452 -0.50504 -0.48926 -0.47771 -0.46701 Beta occ. eigenvalues -- -0.46272 -0.44932 -0.43203 -0.42874 -0.40841 Beta occ. eigenvalues -- -0.38038 -0.35148 Beta virt. eigenvalues -- 0.02060 0.03100 0.03570 0.03949 0.04394 Beta virt. eigenvalues -- 0.05362 0.05621 0.05821 0.06248 0.06706 Beta virt. eigenvalues -- 0.07734 0.07964 0.08308 0.09060 0.10426 Beta virt. eigenvalues -- 0.10963 0.11494 0.11549 0.11843 0.12409 Beta virt. eigenvalues -- 0.12559 0.13100 0.13803 0.14102 0.14489 Beta virt. eigenvalues -- 0.14872 0.15316 0.15403 0.16172 0.16502 Beta virt. eigenvalues -- 0.17253 0.17576 0.18380 0.18510 0.18548 Beta virt. eigenvalues -- 0.19295 0.19764 0.20260 0.21410 0.21757 Beta virt. eigenvalues -- 0.22399 0.22802 0.23506 0.23781 0.24196 Beta virt. eigenvalues -- 0.24487 0.25648 0.26162 0.26996 0.27313 Beta virt. eigenvalues -- 0.28276 0.29036 0.29376 0.29637 0.30100 Beta virt. eigenvalues -- 0.30356 0.30840 0.30931 0.31465 0.32144 Beta virt. eigenvalues -- 0.32305 0.33002 0.33580 0.33951 0.34520 Beta virt. eigenvalues -- 0.35173 0.35886 0.35928 0.36548 0.37329 Beta virt. eigenvalues -- 0.37591 0.37698 0.38510 0.38812 0.38887 Beta virt. eigenvalues -- 0.39149 0.39583 0.39893 0.40612 0.41124 Beta virt. eigenvalues -- 0.41280 0.41775 0.42581 0.42749 0.42977 Beta virt. eigenvalues -- 0.43468 0.43914 0.44197 0.44645 0.45119 Beta virt. eigenvalues -- 0.45279 0.46041 0.46579 0.47302 0.47766 Beta virt. eigenvalues -- 0.48350 0.48454 0.48821 0.49252 0.49935 Beta virt. eigenvalues -- 0.50055 0.50742 0.50882 0.51608 0.52376 Beta virt. eigenvalues -- 0.52584 0.53522 0.54089 0.54547 0.54937 Beta virt. eigenvalues -- 0.55065 0.55877 0.56844 0.57209 0.57435 Beta virt. eigenvalues -- 0.58440 0.58947 0.59075 0.60361 0.61075 Beta virt. eigenvalues -- 0.61585 0.61823 0.62906 0.63280 0.63628 Beta virt. eigenvalues -- 0.64890 0.65114 0.66437 0.66900 0.68824 Beta virt. eigenvalues -- 0.68960 0.69154 0.69295 0.69990 0.70880 Beta virt. eigenvalues -- 0.71707 0.73343 0.73792 0.74213 0.74879 Beta virt. eigenvalues -- 0.75147 0.75814 0.76334 0.76732 0.77741 Beta virt. eigenvalues -- 0.78244 0.78820 0.79263 0.80380 0.81002 Beta virt. eigenvalues -- 0.81702 0.82403 0.82660 0.83725 0.84216 Beta virt. eigenvalues -- 0.84607 0.85458 0.86159 0.86537 0.87186 Beta virt. eigenvalues -- 0.87637 0.88329 0.88396 0.88656 0.89889 Beta virt. eigenvalues -- 0.90318 0.90541 0.92213 0.92400 0.92596 Beta virt. eigenvalues -- 0.92880 0.93501 0.94407 0.95692 0.96159 Beta virt. eigenvalues -- 0.96296 0.97414 0.98314 0.98594 0.99472 Beta virt. eigenvalues -- 0.99673 0.99951 1.00382 1.01027 1.01190 Beta virt. eigenvalues -- 1.01572 1.02172 1.03759 1.04409 1.04897 Beta virt. eigenvalues -- 1.05184 1.05944 1.06880 1.07614 1.07822 Beta virt. eigenvalues -- 1.08573 1.09046 1.09611 1.10229 1.10822 Beta virt. eigenvalues -- 1.11237 1.12150 1.13273 1.14056 1.15092 Beta virt. eigenvalues -- 1.15761 1.16018 1.16699 1.17191 1.17558 Beta virt. eigenvalues -- 1.18475 1.18879 1.20623 1.20712 1.21510 Beta virt. eigenvalues -- 1.22184 1.22287 1.23148 1.23983 1.25141 Beta virt. eigenvalues -- 1.25679 1.26826 1.27361 1.28235 1.28526 Beta virt. eigenvalues -- 1.29115 1.30582 1.31315 1.31644 1.32843 Beta virt. eigenvalues -- 1.33113 1.33942 1.35676 1.36475 1.37569 Beta virt. eigenvalues -- 1.38211 1.39374 1.39681 1.40286 1.41040 Beta virt. eigenvalues -- 1.41168 1.42459 1.43174 1.44961 1.45642 Beta virt. eigenvalues -- 1.46226 1.47181 1.47430 1.47657 1.48032 Beta virt. eigenvalues -- 1.49447 1.49668 1.50728 1.51462 1.52905 Beta virt. eigenvalues -- 1.53733 1.53865 1.54837 1.54962 1.55215 Beta virt. eigenvalues -- 1.55664 1.57005 1.57941 1.58234 1.58481 Beta virt. eigenvalues -- 1.59238 1.60259 1.60681 1.61238 1.61452 Beta virt. eigenvalues -- 1.63179 1.63578 1.63938 1.65216 1.66157 Beta virt. eigenvalues -- 1.66926 1.67345 1.67998 1.68831 1.69766 Beta virt. eigenvalues -- 1.69981 1.70135 1.70759 1.72074 1.72290 Beta virt. eigenvalues -- 1.73459 1.75219 1.75874 1.76372 1.77018 Beta virt. eigenvalues -- 1.78117 1.79602 1.79891 1.80911 1.81405 Beta virt. eigenvalues -- 1.82252 1.83187 1.84099 1.84589 1.85188 Beta virt. eigenvalues -- 1.86034 1.87247 1.87968 1.89294 1.89821 Beta virt. eigenvalues -- 1.90133 1.91013 1.92470 1.93166 1.93519 Beta virt. eigenvalues -- 1.94004 1.95740 1.96608 1.97389 1.97938 Beta virt. eigenvalues -- 1.99092 2.00150 2.02241 2.02450 2.03500 Beta virt. eigenvalues -- 2.04490 2.05674 2.06210 2.07131 2.08107 Beta virt. eigenvalues -- 2.09254 2.10506 2.12020 2.12976 2.13576 Beta virt. eigenvalues -- 2.14636 2.15467 2.16591 2.17862 2.18547 Beta virt. eigenvalues -- 2.19174 2.19655 2.20996 2.21332 2.22402 Beta virt. eigenvalues -- 2.24141 2.24766 2.27550 2.28847 2.29481 Beta virt. eigenvalues -- 2.30100 2.31077 2.32489 2.32945 2.33740 Beta virt. eigenvalues -- 2.35150 2.36572 2.38161 2.40933 2.41485 Beta virt. eigenvalues -- 2.42479 2.43126 2.45029 2.45537 2.46512 Beta virt. eigenvalues -- 2.49831 2.52179 2.53078 2.56879 2.57984 Beta virt. eigenvalues -- 2.59480 2.60830 2.64101 2.65179 2.69650 Beta virt. eigenvalues -- 2.70690 2.71289 2.72520 2.74567 2.77529 Beta virt. eigenvalues -- 2.81344 2.81699 2.84284 2.88736 2.90868 Beta virt. eigenvalues -- 2.95748 2.98440 3.01782 3.02248 3.03047 Beta virt. eigenvalues -- 3.06120 3.09108 3.10362 3.12808 3.15060 Beta virt. eigenvalues -- 3.16296 3.17580 3.20731 3.22871 3.25113 Beta virt. eigenvalues -- 3.26835 3.27460 3.29463 3.30002 3.31385 Beta virt. eigenvalues -- 3.33460 3.34727 3.36535 3.38514 3.39066 Beta virt. eigenvalues -- 3.39873 3.40568 3.41476 3.43478 3.45410 Beta virt. eigenvalues -- 3.45892 3.47675 3.48687 3.49312 3.50688 Beta virt. eigenvalues -- 3.51214 3.52829 3.53547 3.54084 3.55723 Beta virt. eigenvalues -- 3.56761 3.58134 3.58809 3.60157 3.61387 Beta virt. eigenvalues -- 3.62228 3.63070 3.64134 3.65659 3.66007 Beta virt. eigenvalues -- 3.66700 3.67935 3.69405 3.69749 3.71864 Beta virt. eigenvalues -- 3.72423 3.73167 3.73918 3.75650 3.76872 Beta virt. eigenvalues -- 3.77413 3.78852 3.79844 3.80751 3.82325 Beta virt. eigenvalues -- 3.82651 3.83874 3.84621 3.85853 3.86882 Beta virt. eigenvalues -- 3.87630 3.89073 3.90767 3.92764 3.94370 Beta virt. eigenvalues -- 3.94943 3.96119 3.96861 3.98773 3.99347 Beta virt. eigenvalues -- 4.00700 4.01477 4.02102 4.03339 4.03692 Beta virt. eigenvalues -- 4.05079 4.06487 4.07317 4.09051 4.10112 Beta virt. eigenvalues -- 4.11117 4.12504 4.13855 4.14619 4.17570 Beta virt. eigenvalues -- 4.18064 4.18470 4.21218 4.22005 4.23138 Beta virt. eigenvalues -- 4.23622 4.25980 4.27085 4.27939 4.29466 Beta virt. eigenvalues -- 4.30517 4.31800 4.35462 4.36294 4.36866 Beta virt. eigenvalues -- 4.39496 4.40102 4.42516 4.44409 4.45116 Beta virt. eigenvalues -- 4.47329 4.48285 4.49654 4.50582 4.53063 Beta virt. eigenvalues -- 4.54347 4.55373 4.56207 4.58287 4.59123 Beta virt. eigenvalues -- 4.60703 4.61112 4.62467 4.63768 4.66168 Beta virt. eigenvalues -- 4.66672 4.68134 4.68939 4.69994 4.70871 Beta virt. eigenvalues -- 4.72248 4.73801 4.74640 4.76212 4.78355 Beta virt. eigenvalues -- 4.79892 4.81185 4.82349 4.83818 4.85387 Beta virt. eigenvalues -- 4.87919 4.88970 4.90584 4.92292 4.93411 Beta virt. eigenvalues -- 4.95778 4.97501 4.99512 5.00949 5.03525 Beta virt. eigenvalues -- 5.04945 5.05614 5.07680 5.09008 5.09416 Beta virt. eigenvalues -- 5.10522 5.12228 5.13777 5.16033 5.16410 Beta virt. eigenvalues -- 5.19615 5.20482 5.20897 5.21611 5.22240 Beta virt. eigenvalues -- 5.25258 5.26132 5.27412 5.29147 5.29555 Beta virt. eigenvalues -- 5.32221 5.32505 5.33314 5.35377 5.36803 Beta virt. eigenvalues -- 5.38771 5.40535 5.42860 5.42955 5.46632 Beta virt. eigenvalues -- 5.49235 5.50495 5.53804 5.53940 5.57003 Beta virt. eigenvalues -- 5.59102 5.59487 5.63450 5.64105 5.67842 Beta virt. eigenvalues -- 5.71084 5.74788 5.78113 5.84093 5.86195 Beta virt. eigenvalues -- 5.88367 5.90218 5.91706 5.92346 5.97984 Beta virt. eigenvalues -- 5.99101 6.01905 6.03577 6.04100 6.04724 Beta virt. eigenvalues -- 6.07884 6.09719 6.12955 6.21055 6.32341 Beta virt. eigenvalues -- 6.37120 6.39723 6.41615 6.47077 6.51130 Beta virt. eigenvalues -- 6.51549 6.54591 6.61404 6.64296 6.66401 Beta virt. eigenvalues -- 6.69302 6.71821 6.74144 6.76144 6.79872 Beta virt. eigenvalues -- 6.85568 6.94749 6.96208 6.98493 7.02215 Beta virt. eigenvalues -- 7.04998 7.12893 7.14833 7.21580 7.33656 Beta virt. eigenvalues -- 7.41814 7.54799 7.66212 7.79134 7.89425 Beta virt. eigenvalues -- 8.27681 8.43145 15.33850 15.71679 16.61371 Beta virt. eigenvalues -- 17.16000 17.57423 17.82193 19.06812 19.84178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.392687 0.469223 -0.016286 0.009873 -0.088574 -0.020345 2 C 0.469223 6.587664 0.322158 0.478199 -0.469038 0.004712 3 H -0.016286 0.322158 0.461051 -0.055527 0.036248 -0.019816 4 H 0.009873 0.478199 -0.055527 0.425780 -0.055336 0.022519 5 C -0.088574 -0.469038 0.036248 -0.055336 6.706315 -0.359657 6 C -0.020345 0.004712 -0.019816 0.022519 -0.359657 6.041647 7 H -0.010393 -0.039078 0.003516 -0.007747 -0.130514 0.436893 8 H -0.000398 0.021242 0.003118 0.003412 -0.062421 0.524866 9 C -0.007508 -0.010038 0.003632 -0.000927 0.087371 -0.331963 10 H -0.002535 -0.030368 -0.027326 0.006063 0.083693 -0.054134 11 C 0.003307 0.011142 0.004275 -0.000318 -0.086049 0.046137 12 H 0.000737 0.002127 -0.000267 0.000007 -0.004366 -0.004228 13 H 0.000136 0.002038 0.000274 -0.000067 -0.003058 -0.009948 14 H 0.000019 0.000290 0.000699 -0.000070 -0.002063 0.000641 15 C 0.015517 -0.057389 -0.008126 -0.068248 -0.652080 -0.058322 16 H -0.002682 -0.026546 0.002694 -0.003945 -0.003785 -0.003308 17 H 0.002561 -0.004314 -0.002627 -0.005163 -0.091596 -0.048083 18 H -0.000109 -0.018286 -0.001662 -0.008808 -0.167994 0.011007 19 O 0.011093 0.093552 -0.002672 0.016692 -0.584289 0.026841 20 O -0.004521 0.052766 0.014278 -0.035240 -0.167711 0.001655 21 H 0.000386 -0.005358 -0.001749 0.002290 -0.001030 0.000549 7 8 9 10 11 12 1 H -0.010393 -0.000398 -0.007508 -0.002535 0.003307 0.000737 2 C -0.039078 0.021242 -0.010038 -0.030368 0.011142 0.002127 3 H 0.003516 0.003118 0.003632 -0.027326 0.004275 -0.000267 4 H -0.007747 0.003412 -0.000927 0.006063 -0.000318 0.000007 5 C -0.130514 -0.062421 0.087371 0.083693 -0.086049 -0.004366 6 C 0.436893 0.524866 -0.331963 -0.054134 0.046137 -0.004228 7 H 0.483512 -0.035926 -0.056652 -0.024243 -0.003200 0.002341 8 H -0.035926 0.481012 -0.058187 0.005109 0.021558 -0.003261 9 C -0.056652 -0.058187 7.093769 0.236122 -0.275152 -0.038262 10 H -0.024243 0.005109 0.236122 0.522146 -0.087017 -0.005345 11 C -0.003200 0.021558 -0.275152 -0.087017 6.172169 0.405825 12 H 0.002341 -0.003261 -0.038262 -0.005345 0.405825 0.346512 13 H -0.001459 -0.003434 -0.026324 -0.002668 0.406848 0.014041 14 H 0.001787 -0.000620 -0.022788 -0.014529 0.416991 0.003043 15 C 0.049913 -0.062628 -0.036476 -0.026933 0.005187 0.001816 16 H 0.005395 0.001003 -0.014368 -0.004648 -0.000380 -0.000384 17 H 0.005211 -0.024616 -0.008515 -0.000901 0.000034 0.000452 18 H 0.003615 -0.003763 0.018942 0.000473 -0.000438 0.000188 19 O 0.023912 -0.000367 0.009598 -0.003973 0.000556 -0.000286 20 O -0.009938 0.001889 -0.000481 -0.001041 0.000879 -0.000086 21 H -0.000382 0.000036 -0.001259 0.000212 -0.000009 0.000010 13 14 15 16 17 18 1 H 0.000136 0.000019 0.015517 -0.002682 0.002561 -0.000109 2 C 0.002038 0.000290 -0.057389 -0.026546 -0.004314 -0.018286 3 H 0.000274 0.000699 -0.008126 0.002694 -0.002627 -0.001662 4 H -0.000067 -0.000070 -0.068248 -0.003945 -0.005163 -0.008808 5 C -0.003058 -0.002063 -0.652080 -0.003785 -0.091596 -0.167994 6 C -0.009948 0.000641 -0.058322 -0.003308 -0.048083 0.011007 7 H -0.001459 0.001787 0.049913 0.005395 0.005211 0.003615 8 H -0.003434 -0.000620 -0.062628 0.001003 -0.024616 -0.003763 9 C -0.026324 -0.022788 -0.036476 -0.014368 -0.008515 0.018942 10 H -0.002668 -0.014529 -0.026933 -0.004648 -0.000901 0.000473 11 C 0.406848 0.416991 0.005187 -0.000380 0.000034 -0.000438 12 H 0.014041 0.003043 0.001816 -0.000384 0.000452 0.000188 13 H 0.350749 0.000315 0.002281 -0.000536 0.000629 0.000108 14 H 0.000315 0.337543 0.000825 0.000660 -0.000133 -0.000173 15 C 0.002281 0.000825 6.813796 0.408670 0.511273 0.447261 16 H -0.000536 0.000660 0.408670 0.368361 0.001338 -0.017112 17 H 0.000629 -0.000133 0.511273 0.001338 0.402874 -0.005090 18 H 0.000108 -0.000173 0.447261 -0.017112 -0.005090 0.429167 19 O 0.000461 0.000177 0.109945 0.003680 0.021989 0.006732 20 O 0.000288 0.000060 -0.007571 -0.000935 -0.007427 0.013143 21 H -0.000029 -0.000012 0.021518 -0.000175 0.004886 0.007010 19 20 21 1 H 0.011093 -0.004521 0.000386 2 C 0.093552 0.052766 -0.005358 3 H -0.002672 0.014278 -0.001749 4 H 0.016692 -0.035240 0.002290 5 C -0.584289 -0.167711 -0.001030 6 C 0.026841 0.001655 0.000549 7 H 0.023912 -0.009938 -0.000382 8 H -0.000367 0.001889 0.000036 9 C 0.009598 -0.000481 -0.001259 10 H -0.003973 -0.001041 0.000212 11 C 0.000556 0.000879 -0.000009 12 H -0.000286 -0.000086 0.000010 13 H 0.000461 0.000288 -0.000029 14 H 0.000177 0.000060 -0.000012 15 C 0.109945 -0.007571 0.021518 16 H 0.003680 -0.000935 -0.000175 17 H 0.021989 -0.007427 0.004886 18 H 0.006732 0.013143 0.007010 19 O 9.015263 -0.143887 0.009898 20 O -0.143887 8.444584 0.183777 21 H 0.009898 0.183777 0.622724 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000536 -0.000504 0.000395 -0.000156 0.000081 0.000961 2 C -0.000504 0.020381 -0.001195 0.001359 -0.006302 -0.000185 3 H 0.000395 -0.001195 -0.002612 0.003102 0.004025 0.000610 4 H -0.000156 0.001359 0.003102 -0.004215 -0.005104 -0.000008 5 C 0.000081 -0.006302 0.004025 -0.005104 0.001250 0.014618 6 C 0.000961 -0.000185 0.000610 -0.000008 0.014618 -0.096042 7 H -0.000189 0.001103 0.000468 -0.000267 -0.002751 0.015552 8 H 0.000139 -0.000162 -0.000301 0.000214 -0.003172 0.017320 9 C 0.000273 -0.008429 -0.003503 0.002120 -0.007255 -0.038596 10 H 0.000171 -0.000749 0.000799 0.000362 0.002906 0.011861 11 C -0.000220 -0.000158 0.000543 -0.000284 0.000937 0.032434 12 H 0.000029 0.000327 0.000008 -0.000019 -0.000649 0.004409 13 H -0.000008 0.000104 0.000050 -0.000002 0.000885 0.005018 14 H -0.000016 -0.000251 0.000008 -0.000011 -0.000166 0.000999 15 C -0.000449 -0.006058 -0.001101 0.001650 -0.001914 0.008237 16 H -0.000049 -0.004872 0.000147 -0.000328 0.002818 0.005697 17 H -0.000026 0.000017 0.000338 -0.000322 -0.001584 -0.001554 18 H -0.000118 0.006525 -0.000444 0.000860 0.000290 -0.006053 19 O -0.000113 -0.002638 -0.001038 0.001465 0.006426 0.000730 20 O -0.000088 -0.000132 0.000031 0.000278 -0.000874 0.000226 21 H -0.000028 -0.000464 0.000026 -0.000032 -0.000520 0.000401 7 8 9 10 11 12 1 H -0.000189 0.000139 0.000273 0.000171 -0.000220 0.000029 2 C 0.001103 -0.000162 -0.008429 -0.000749 -0.000158 0.000327 3 H 0.000468 -0.000301 -0.003503 0.000799 0.000543 0.000008 4 H -0.000267 0.000214 0.002120 0.000362 -0.000284 -0.000019 5 C -0.002751 -0.003172 -0.007255 0.002906 0.000937 -0.000649 6 C 0.015552 0.017320 -0.038596 0.011861 0.032434 0.004409 7 H 0.040285 -0.002974 0.011511 0.000007 0.003263 -0.000584 8 H -0.002974 0.021861 -0.038947 0.002924 0.004643 0.000282 9 C 0.011511 -0.038947 1.379663 -0.068623 -0.104463 -0.009491 10 H 0.000007 0.002924 -0.068623 -0.080838 0.014248 -0.000068 11 C 0.003263 0.004643 -0.104463 0.014248 -0.039063 0.016846 12 H -0.000584 0.000282 -0.009491 -0.000068 0.016846 0.034052 13 H 0.000603 0.000385 -0.017656 0.000717 0.005768 -0.000660 14 H -0.000007 0.000082 0.005182 -0.001119 0.000377 -0.002518 15 C -0.000208 0.003445 -0.015745 -0.001619 -0.000844 -0.000238 16 H -0.000115 0.001191 -0.021366 -0.000235 0.001287 -0.000434 17 H 0.000209 -0.000786 0.003443 0.000159 -0.000770 0.000066 18 H 0.000246 -0.001184 0.014296 0.000288 -0.001224 0.000065 19 O -0.001667 -0.000207 -0.003518 -0.000213 -0.000075 -0.000018 20 O 0.000212 0.000275 -0.000528 -0.000062 -0.000060 -0.000006 21 H -0.000067 0.000161 -0.000504 -0.000041 0.000040 -0.000010 13 14 15 16 17 18 1 H -0.000008 -0.000016 -0.000449 -0.000049 -0.000026 -0.000118 2 C 0.000104 -0.000251 -0.006058 -0.004872 0.000017 0.006525 3 H 0.000050 0.000008 -0.001101 0.000147 0.000338 -0.000444 4 H -0.000002 -0.000011 0.001650 -0.000328 -0.000322 0.000860 5 C 0.000885 -0.000166 -0.001914 0.002818 -0.001584 0.000290 6 C 0.005018 0.000999 0.008237 0.005697 -0.001554 -0.006053 7 H 0.000603 -0.000007 -0.000208 -0.000115 0.000209 0.000246 8 H 0.000385 0.000082 0.003445 0.001191 -0.000786 -0.001184 9 C -0.017656 0.005182 -0.015745 -0.021366 0.003443 0.014296 10 H 0.000717 -0.001119 -0.001619 -0.000235 0.000159 0.000288 11 C 0.005768 0.000377 -0.000844 0.001287 -0.000770 -0.001224 12 H -0.000660 -0.002518 -0.000238 -0.000434 0.000066 0.000065 13 H 0.011105 0.001969 -0.000282 0.000019 -0.000086 0.000002 14 H 0.001969 0.003644 0.000271 0.000534 -0.000097 -0.000149 15 C -0.000282 0.000271 0.041651 0.006003 0.001904 -0.020013 16 H 0.000019 0.000534 0.006003 0.002886 -0.000941 -0.009689 17 H -0.000086 -0.000097 0.001904 -0.000941 0.000787 -0.001536 18 H 0.000002 -0.000149 -0.020013 -0.009689 -0.001536 0.022536 19 O -0.000113 0.000049 0.000121 0.000252 0.000531 -0.000613 20 O -0.000014 0.000003 0.000937 0.000166 -0.000094 -0.000857 21 H -0.000002 0.000009 0.000880 0.000337 0.000003 -0.000733 19 20 21 1 H -0.000113 -0.000088 -0.000028 2 C -0.002638 -0.000132 -0.000464 3 H -0.001038 0.000031 0.000026 4 H 0.001465 0.000278 -0.000032 5 C 0.006426 -0.000874 -0.000520 6 C 0.000730 0.000226 0.000401 7 H -0.001667 0.000212 -0.000067 8 H -0.000207 0.000275 0.000161 9 C -0.003518 -0.000528 -0.000504 10 H -0.000213 -0.000062 -0.000041 11 C -0.000075 -0.000060 0.000040 12 H -0.000018 -0.000006 -0.000010 13 H -0.000113 -0.000014 -0.000002 14 H 0.000049 0.000003 0.000009 15 C 0.000121 0.000937 0.000880 16 H 0.000252 0.000166 0.000337 17 H 0.000531 -0.000094 0.000003 18 H -0.000613 -0.000857 -0.000733 19 O -0.000911 0.000672 0.000208 20 O 0.000672 -0.000260 0.000169 21 H 0.000208 0.000169 0.000118 Mulliken charges and spin densities: 1 2 1 H 0.247810 -0.000453 2 C -1.384699 -0.002284 3 H 0.284115 0.000357 4 H 0.276561 0.000662 5 C 2.015934 0.003945 6 C -0.207661 -0.023365 7 H 0.303436 0.064630 8 H 0.192375 0.005190 9 C -0.560534 1.077865 10 H 0.431844 -0.119124 11 C -1.042344 -0.066773 12 H 0.279385 0.041391 13 H 0.269355 0.007801 14 H 0.277336 0.008794 15 C -1.410229 0.016627 16 H 0.287002 -0.016692 17 H 0.247216 -0.000338 18 H 0.285792 0.002496 19 O -0.614915 -0.000672 20 O -0.334483 -0.000008 21 H 0.156707 -0.000048 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.576213 -0.001718 5 C 2.015934 0.003945 6 C 0.288150 0.046455 9 C -0.128691 0.958741 11 C -0.216269 -0.008788 15 C -0.590219 0.002093 19 O -0.614915 -0.000672 20 O -0.177776 -0.000056 APT charges: 1 1 H -0.005078 2 C -0.037224 3 H 0.004791 4 H 0.012133 5 C 0.482146 6 C 0.023001 7 H -0.027013 8 H -0.018675 9 C 0.015856 10 H -0.000528 11 C 0.068280 12 H -0.028572 13 H -0.015466 14 H -0.016769 15 C -0.044266 16 H 0.015613 17 H -0.012225 18 H -0.000307 19 O -0.324555 20 O -0.329974 21 H 0.238832 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.025377 5 C 0.482146 6 C -0.022687 9 C 0.015328 11 C 0.007472 15 C -0.041185 19 O -0.324555 20 O -0.091141 Electronic spatial extent (au): = 1279.3594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0061 Y= 0.0196 Z= 1.4700 Tot= 1.7814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3358 YY= -49.7637 ZZ= -51.7251 XY= 1.5259 XZ= -4.7671 YZ= -1.8225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2724 YY= 0.8445 ZZ= -1.1169 XY= 1.5259 XZ= -4.7671 YZ= -1.8225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.4840 YYY= -6.8107 ZZZ= -5.0801 XYY= -8.6848 XXY= -9.4234 XXZ= 11.9077 XZZ= -6.0728 YZZ= -1.6584 YYZ= 2.8687 XYZ= 5.5014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1154.0474 YYYY= -255.3076 ZZZZ= -240.0188 XXXY= 45.7457 XXXZ= -31.8762 YYYX= 17.7777 YYYZ= -1.1475 ZZZX= -0.2579 ZZZY= -0.1542 XXYY= -223.5284 XXZZ= -238.8288 YYZZ= -82.9817 XXYZ= -8.9300 YYXZ= -0.9366 ZZXY= 2.6732 N-N= 4.085450736422D+02 E-N=-1.719653562458D+03 KE= 3.844596446415D+02 Exact polarizability: 102.442 -0.884 78.898 -1.391 -0.052 77.365 Approx polarizability: 96.151 -0.216 87.125 -1.279 1.092 84.821 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00007 0.29827 0.10643 0.09949 2 C(13) -0.00083 -0.93538 -0.33377 -0.31201 3 H(1) 0.00012 0.54067 0.19293 0.18035 4 H(1) 0.00016 0.69601 0.24835 0.23216 5 C(13) 0.00871 9.78794 3.49258 3.26490 6 C(13) -0.02655 -29.84626 -10.64989 -9.95564 7 H(1) 0.02721 121.62740 43.39968 40.57053 8 H(1) 0.00881 39.37125 14.04864 13.13283 9 C(13) 0.04251 47.79382 17.05402 15.94230 10 H(1) -0.01284 -57.38212 -20.47537 -19.14062 11 C(13) -0.02678 -30.10819 -10.74335 -10.04301 12 H(1) 0.02798 125.04935 44.62072 41.71197 13 H(1) 0.01287 57.51518 20.52285 19.18500 14 H(1) 0.00276 12.34859 4.40629 4.11905 15 C(13) 0.00110 1.24196 0.44316 0.41427 16 H(1) 0.00059 2.62988 0.93840 0.87723 17 H(1) -0.00004 -0.15886 -0.05669 -0.05299 18 H(1) 0.00001 0.06426 0.02293 0.02143 19 O(17) -0.00363 2.20262 0.78595 0.73471 20 O(17) -0.00028 0.17201 0.06138 0.05738 21 H(1) 0.00001 0.02560 0.00913 0.00854 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002972 -0.001389 -0.001583 2 Atom 0.005312 -0.002346 -0.002966 3 Atom 0.002458 0.001864 -0.004322 4 Atom 0.002653 -0.000934 -0.001720 5 Atom 0.021734 -0.010079 -0.011655 6 Atom 0.004215 -0.009167 0.004952 7 Atom 0.001365 -0.005999 0.004634 8 Atom -0.000886 0.009402 -0.008516 9 Atom -0.526077 -0.482483 1.008560 10 Atom -0.072951 0.070833 0.002118 11 Atom 0.007721 -0.008711 0.000991 12 Atom 0.006944 -0.005671 -0.001272 13 Atom 0.002048 0.006826 -0.008873 14 Atom 0.016542 -0.009086 -0.007457 15 Atom 0.009898 -0.005892 -0.004006 16 Atom 0.006649 -0.007406 0.000757 17 Atom 0.002765 -0.001781 -0.000984 18 Atom 0.003400 -0.002362 -0.001039 19 Atom 0.001708 -0.007376 0.005668 20 Atom 0.001304 -0.001955 0.000651 21 Atom 0.001837 -0.000835 -0.001002 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003366 0.003307 -0.001505 2 Atom -0.004320 0.001349 -0.000672 3 Atom -0.007401 0.000243 -0.000621 4 Atom -0.002100 0.000358 -0.000167 5 Atom -0.005890 -0.001470 0.001229 6 Atom 0.009456 0.010914 0.001832 7 Atom 0.006583 0.008564 0.006419 8 Atom 0.012067 0.001082 0.003475 9 Atom 0.049178 -0.229381 -0.336257 10 Atom -0.005784 -0.012468 0.007768 11 Atom -0.010518 -0.006896 -0.000462 12 Atom -0.007826 -0.008146 0.004582 13 Atom -0.012495 0.002619 -0.001775 14 Atom -0.000788 0.003622 -0.001239 15 Atom 0.006084 -0.000179 0.003398 16 Atom -0.001390 -0.010018 0.003270 17 Atom 0.003181 -0.004238 -0.002194 18 Atom -0.000595 -0.002583 0.000669 19 Atom 0.000717 0.000160 -0.003190 20 Atom 0.001198 0.003825 -0.000007 21 Atom 0.000896 -0.000281 -0.000075 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0035 -1.844 -0.658 -0.615 -0.5874 -0.4851 0.6478 1 H(1) Bbb -0.0030 -1.593 -0.568 -0.531 0.0758 0.7639 0.6409 Bcc 0.0064 3.437 1.226 1.146 0.8057 -0.4256 0.4119 Baa -0.0043 -0.576 -0.206 -0.192 0.4036 0.9135 0.0520 2 C(13) Bbb -0.0032 -0.427 -0.152 -0.142 -0.1516 0.0107 0.9884 Bcc 0.0075 1.003 0.358 0.334 0.9023 -0.4067 0.1428 Baa -0.0053 -2.842 -1.014 -0.948 0.6582 0.7012 0.2739 3 H(1) Bbb -0.0043 -2.277 -0.813 -0.760 -0.2202 -0.1686 0.9608 Bcc 0.0096 5.119 1.827 1.708 0.7199 -0.6927 0.0435 Baa -0.0019 -1.015 -0.362 -0.338 0.4177 0.9085 0.0138 4 H(1) Bbb -0.0017 -0.933 -0.333 -0.311 -0.0724 0.0182 0.9972 Bcc 0.0037 1.948 0.695 0.650 0.9057 -0.4175 0.0734 Baa -0.0124 -1.668 -0.595 -0.556 -0.0667 -0.5883 0.8059 5 C(13) Bbb -0.0104 -1.401 -0.500 -0.467 0.1714 0.7889 0.5901 Bcc 0.0229 3.069 1.095 1.024 0.9829 -0.1775 -0.0482 Baa -0.0148 -1.989 -0.710 -0.663 -0.5315 0.8187 0.2175 6 C(13) Bbb -0.0031 -0.415 -0.148 -0.139 -0.4604 -0.4947 0.7370 Bcc 0.0179 2.404 0.858 0.802 0.7110 0.2916 0.6399 Baa -0.0101 -5.367 -1.915 -1.790 -0.3989 0.9026 -0.1618 7 H(1) Bbb -0.0055 -2.954 -1.054 -0.985 -0.6930 -0.1811 0.6978 Bcc 0.0156 8.321 2.969 2.776 0.6005 0.3905 0.6978 Baa -0.0099 -5.296 -1.890 -1.767 0.5212 -0.4552 0.7219 8 H(1) Bbb -0.0079 -4.222 -1.507 -1.408 -0.6589 0.3229 0.6794 Bcc 0.0178 9.519 3.397 3.175 0.5423 0.8298 0.1317 Baa -0.5596 -75.097 -26.796 -25.050 0.9894 0.0014 0.1450 9 C(13) Bbb -0.5548 -74.449 -26.565 -24.834 -0.0315 0.9781 0.2058 Bcc 1.1144 149.546 53.362 49.883 -0.1416 -0.2081 0.9678 Baa -0.0751 -40.073 -14.299 -13.367 0.9872 0.0308 0.1563 10 H(1) Bbb 0.0030 1.627 0.581 0.543 -0.1513 -0.1253 0.9805 Bcc 0.0721 38.445 13.718 12.824 -0.0498 0.9916 0.1190 Baa -0.0147 -1.968 -0.702 -0.656 0.4714 0.8507 0.2327 11 C(13) Bbb -0.0007 -0.101 -0.036 -0.034 0.2501 -0.3820 0.8897 Bcc 0.0154 2.069 0.738 0.690 0.8457 -0.3612 -0.3928 Baa -0.0095 -5.075 -1.811 -1.693 0.3608 0.9197 -0.1547 12 H(1) Bbb -0.0063 -3.349 -1.195 -1.117 0.5016 -0.0515 0.8636 Bcc 0.0158 8.424 3.006 2.810 0.7863 -0.3892 -0.4799 Baa -0.0098 -5.203 -1.857 -1.736 -0.4580 -0.2540 0.8519 13 H(1) Bbb -0.0078 -4.138 -1.477 -1.380 0.6210 0.5943 0.5110 Bcc 0.0175 9.342 3.333 3.116 -0.6361 0.7631 -0.1145 Baa -0.0098 -5.229 -1.866 -1.744 -0.0462 0.8520 0.5215 14 H(1) Bbb -0.0073 -3.901 -1.392 -1.301 -0.1448 -0.5223 0.8404 Bcc 0.0171 9.130 3.258 3.045 0.9884 -0.0367 0.1475 Baa -0.0098 -1.318 -0.470 -0.440 -0.2606 0.8300 -0.4931 15 C(13) Bbb -0.0022 -0.296 -0.106 -0.099 -0.2128 0.4488 0.8679 Bcc 0.0120 1.614 0.576 0.538 0.9417 0.3311 0.0596 Baa -0.0091 -4.876 -1.740 -1.627 -0.2713 0.7979 -0.5383 16 H(1) Bbb -0.0054 -2.902 -1.035 -0.968 0.5558 0.5865 0.5892 Bcc 0.0146 7.778 2.775 2.594 0.7858 -0.1393 -0.6026 Baa -0.0038 -2.012 -0.718 -0.671 0.4352 0.2558 0.8632 17 H(1) Bbb -0.0034 -1.823 -0.651 -0.608 -0.4705 0.8821 -0.0242 Bcc 0.0072 3.835 1.369 1.279 0.7676 0.3956 -0.5043 Baa -0.0027 -1.450 -0.517 -0.484 -0.1634 0.8038 -0.5721 18 H(1) Bbb -0.0020 -1.049 -0.374 -0.350 0.4039 0.5835 0.7045 Bcc 0.0047 2.498 0.891 0.833 0.9001 -0.1160 -0.4200 Baa -0.0082 0.591 0.211 0.197 -0.0742 0.9716 0.2249 19 O(17) Bbb 0.0018 -0.128 -0.046 -0.043 0.9972 0.0720 0.0180 Bcc 0.0064 -0.464 -0.165 -0.155 -0.0013 -0.2256 0.9742 Baa -0.0034 0.244 0.087 0.081 0.6157 -0.5256 -0.5871 20 O(17) Bbb -0.0016 0.113 0.040 0.038 0.2722 0.8411 -0.4674 Bcc 0.0049 -0.357 -0.127 -0.119 0.7395 0.1280 0.6609 Baa -0.0011 -0.592 -0.211 -0.197 -0.2992 0.9467 -0.1194 21 H(1) Bbb -0.0010 -0.548 -0.196 -0.183 0.0526 0.1413 0.9886 Bcc 0.0021 1.140 0.407 0.380 0.9527 0.2895 -0.0921 --------------------------------------------------------------------------------- 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 --- -6.2471 -0.0013 -0.0011 -0.0001 3.1179 6.5735 Low frequencies --- 24.7179 82.1892 108.6388 Diagonal vibrational polarizability: 30.1935211 31.4774480 22.5409182 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 -- 23.5782 82.1848 108.6356 Red. masses -- 2.0861 1.5804 1.2814 Frc consts -- 0.0007 0.0063 0.0089 IR Inten -- 0.4900 0.3624 0.3118 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.07 -0.04 -0.25 -0.03 -0.06 0.19 0.01 0.01 2 6 0.03 -0.02 -0.04 -0.07 0.01 -0.04 0.05 -0.02 0.00 3 1 0.04 -0.02 -0.07 0.02 0.01 -0.19 -0.02 -0.01 0.11 4 1 0.03 0.01 -0.06 -0.02 0.05 0.11 0.01 -0.05 -0.12 5 6 -0.01 0.00 0.03 0.00 0.03 -0.04 0.00 -0.03 0.00 6 6 0.01 -0.03 0.10 0.00 0.07 -0.10 -0.01 -0.07 0.03 7 1 0.07 -0.03 0.10 0.03 0.24 -0.10 -0.04 -0.17 0.03 8 1 -0.03 -0.03 0.10 -0.04 0.02 -0.25 0.02 -0.03 0.13 9 6 0.00 -0.06 0.16 0.00 -0.04 0.07 -0.01 0.01 -0.08 10 1 -0.06 -0.11 0.51 0.02 -0.05 0.22 -0.02 0.04 -0.34 11 6 0.04 0.04 -0.19 -0.01 -0.06 0.06 0.02 0.06 0.02 12 1 -0.07 0.38 -0.28 0.17 0.32 0.07 0.31 0.48 0.06 13 1 0.16 -0.10 -0.49 -0.13 -0.23 -0.31 -0.07 -0.11 -0.35 14 1 0.06 -0.06 -0.10 -0.08 -0.27 0.42 -0.13 -0.09 0.44 15 6 -0.07 0.05 0.02 0.07 0.04 -0.03 -0.02 -0.02 0.00 16 1 -0.11 0.08 0.04 0.01 0.14 -0.07 0.06 -0.12 0.01 17 1 -0.07 0.07 0.07 0.21 0.06 -0.02 -0.14 -0.04 0.00 18 1 -0.10 0.05 -0.04 0.04 -0.07 0.00 0.03 0.09 0.00 19 8 0.01 -0.02 0.02 0.00 -0.01 0.02 -0.03 0.01 -0.01 20 8 0.00 0.01 -0.06 0.01 -0.04 0.05 -0.01 0.03 0.03 21 1 -0.04 0.04 -0.05 0.04 -0.04 0.06 -0.01 0.03 0.03 4 5 6 A A A Frequencies -- 135.3139 164.2704 231.8557 Red. masses -- 3.2685 2.7618 1.2390 Frc consts -- 0.0353 0.0439 0.0392 IR Inten -- 3.2523 0.4278 17.2997 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 -0.17 0.01 0.01 -0.10 -0.08 0.24 0.08 0.03 2 6 -0.07 -0.08 0.04 0.06 -0.06 -0.08 -0.04 -0.01 0.00 3 1 0.09 -0.10 -0.19 0.11 -0.08 -0.13 -0.24 0.06 0.23 4 1 0.02 0.00 0.28 0.09 -0.01 -0.05 -0.15 -0.16 -0.24 5 6 0.01 -0.06 0.06 0.01 -0.07 -0.07 0.00 0.00 0.00 6 6 0.00 -0.01 -0.02 0.01 -0.08 -0.08 0.00 0.04 -0.04 7 1 -0.06 0.01 -0.02 0.08 0.01 -0.08 0.00 0.11 -0.04 8 1 0.05 -0.02 -0.05 0.00 -0.10 -0.15 0.00 0.01 -0.11 9 6 -0.01 0.02 -0.07 -0.07 -0.05 0.09 -0.01 0.00 0.03 10 1 -0.01 0.04 -0.18 -0.24 -0.11 0.49 -0.01 -0.01 0.12 11 6 0.01 0.05 0.01 0.03 0.16 0.07 -0.02 -0.02 0.00 12 1 0.09 0.08 0.03 -0.05 0.04 0.06 -0.05 -0.02 -0.01 13 1 0.00 0.04 -0.01 0.24 0.23 0.23 -0.03 -0.02 -0.01 14 1 -0.04 0.05 0.08 -0.03 0.37 -0.09 0.00 -0.04 -0.01 15 6 0.11 -0.03 0.07 0.08 -0.09 -0.07 0.06 0.01 0.01 16 1 -0.03 0.18 0.01 0.14 -0.16 -0.08 0.32 -0.30 -0.02 17 1 0.37 0.02 0.10 0.03 -0.11 -0.11 -0.31 -0.05 -0.03 18 1 0.03 -0.25 0.10 0.12 -0.04 -0.01 0.22 0.37 0.08 19 8 0.00 -0.11 0.15 -0.09 0.00 -0.02 0.01 -0.04 0.05 20 8 -0.02 0.18 -0.23 -0.03 0.14 0.12 0.00 0.00 -0.06 21 1 -0.28 0.34 -0.15 -0.04 0.13 0.11 0.06 0.29 0.26 7 8 9 A A A Frequencies -- 248.8780 287.8036 300.1187 Red. masses -- 1.0625 1.2432 2.2334 Frc consts -- 0.0388 0.0607 0.1185 IR Inten -- 2.4264 95.7033 4.3322 Atom AN X Y Z X Y Z X Y Z 1 1 0.44 0.13 0.04 0.00 0.06 0.03 -0.03 0.13 0.08 2 6 0.02 0.00 0.00 0.06 0.04 0.03 0.07 0.06 0.09 3 1 -0.25 0.07 0.35 0.14 -0.02 0.01 0.17 -0.02 0.07 4 1 -0.13 -0.17 -0.36 0.10 0.11 0.10 0.13 0.14 0.20 5 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 0.02 6 6 -0.01 -0.01 -0.02 -0.02 -0.03 0.00 -0.07 -0.09 -0.04 7 1 -0.01 0.02 -0.02 -0.02 -0.04 0.00 -0.10 -0.10 -0.04 8 1 -0.01 -0.02 -0.05 -0.03 -0.02 0.01 -0.12 -0.09 -0.02 9 6 -0.02 -0.01 0.01 -0.02 -0.02 -0.01 -0.08 -0.09 -0.04 10 1 -0.04 -0.02 0.05 -0.03 -0.02 -0.01 -0.18 -0.13 0.21 11 6 -0.02 0.00 0.00 0.00 0.02 0.01 -0.01 0.05 0.02 12 1 -0.03 0.00 0.00 0.02 0.02 0.01 0.05 0.05 0.04 13 1 -0.01 0.00 0.00 0.04 0.03 0.02 0.11 0.07 0.07 14 1 -0.02 0.00 -0.01 -0.03 0.06 0.00 -0.11 0.18 0.03 15 6 0.04 0.02 0.00 0.00 0.00 -0.01 0.12 0.13 0.03 16 1 -0.17 0.31 -0.03 -0.13 0.16 -0.01 0.27 0.05 -0.12 17 1 0.40 0.08 0.05 0.18 0.04 0.02 0.00 0.14 0.11 18 1 -0.09 -0.30 -0.02 -0.07 -0.15 -0.01 0.21 0.30 0.09 19 8 -0.01 0.00 0.02 -0.01 0.01 -0.01 0.01 0.03 0.00 20 8 -0.01 0.01 0.00 -0.03 -0.08 -0.05 -0.05 -0.11 -0.08 21 1 -0.06 -0.07 -0.10 0.28 0.52 0.68 -0.12 -0.37 -0.37 10 11 12 A A A Frequencies -- 327.9761 341.9869 382.2737 Red. masses -- 2.8409 2.3256 2.5815 Frc consts -- 0.1800 0.1602 0.2223 IR Inten -- 0.7066 1.3748 10.0034 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.15 0.08 0.23 -0.01 0.02 0.16 -0.08 -0.06 2 6 -0.17 0.02 0.08 0.16 -0.01 0.01 0.08 0.01 -0.06 3 1 -0.29 0.08 0.18 0.26 -0.12 0.05 0.12 -0.03 -0.07 4 1 -0.23 -0.18 0.09 0.21 0.17 -0.04 0.09 0.13 -0.16 5 6 -0.01 0.01 -0.01 0.01 -0.03 0.03 -0.04 0.02 0.02 6 6 0.03 -0.04 -0.05 -0.01 0.07 -0.14 0.03 0.08 0.00 7 1 -0.03 0.01 -0.05 -0.13 0.33 -0.15 0.09 0.31 -0.01 8 1 -0.06 -0.06 -0.11 0.06 0.00 -0.40 0.02 0.02 -0.20 9 6 0.13 -0.14 -0.08 0.00 0.02 -0.09 0.09 0.00 0.12 10 1 0.07 -0.17 0.13 -0.03 -0.03 0.28 0.25 0.11 -0.60 11 6 0.25 0.01 0.03 -0.01 0.01 0.01 0.12 0.00 0.00 12 1 0.37 -0.01 0.07 0.08 -0.03 0.04 0.00 0.03 -0.05 13 1 0.40 0.05 0.12 -0.06 0.02 0.04 0.21 0.00 -0.01 14 1 0.09 0.20 0.04 -0.04 0.01 0.06 0.15 0.04 -0.10 15 6 -0.11 0.07 -0.02 -0.17 0.01 0.02 0.05 -0.04 0.02 16 1 -0.15 0.11 0.01 -0.23 0.00 0.16 0.10 -0.09 0.00 17 1 -0.15 0.10 0.07 -0.29 0.01 0.06 0.05 -0.07 -0.07 18 1 -0.14 0.10 -0.14 -0.22 0.06 -0.18 0.08 -0.04 0.12 19 8 -0.04 0.00 0.00 0.02 -0.08 0.11 -0.12 0.01 0.04 20 8 -0.04 0.03 0.01 0.01 -0.01 0.01 -0.19 -0.08 -0.03 21 1 -0.02 0.05 0.05 -0.10 -0.05 -0.07 -0.18 -0.13 -0.08 13 14 15 A A A Frequencies -- 391.4288 431.6939 471.6486 Red. masses -- 1.7808 2.4746 2.8570 Frc consts -- 0.1608 0.2717 0.3744 IR Inten -- 12.4082 3.1916 8.7936 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.14 0.09 0.01 0.18 0.11 -0.02 0.43 0.00 2 6 0.00 -0.02 0.09 0.04 -0.04 0.11 -0.01 0.20 0.00 3 1 0.03 -0.09 0.16 0.10 -0.18 0.23 0.06 0.05 0.14 4 1 0.03 -0.04 0.21 0.07 -0.02 0.22 0.03 0.23 0.11 5 6 0.01 -0.07 -0.04 -0.01 -0.10 -0.07 -0.01 0.09 -0.13 6 6 0.01 -0.03 -0.05 0.10 0.03 0.04 -0.01 -0.03 0.04 7 1 0.10 0.19 -0.06 0.17 -0.17 0.05 0.12 -0.31 0.04 8 1 0.00 -0.08 -0.22 0.25 0.09 0.21 -0.12 0.05 0.31 9 6 -0.06 -0.04 0.14 0.08 0.16 -0.02 -0.01 -0.02 0.03 10 1 0.04 0.08 -0.71 0.07 0.09 0.43 0.01 -0.01 -0.07 11 6 -0.04 0.02 -0.01 -0.01 -0.03 0.00 0.01 0.00 0.00 12 1 -0.19 0.08 -0.07 -0.01 -0.09 0.00 -0.02 0.02 -0.01 13 1 0.08 0.01 -0.04 -0.24 -0.05 -0.04 0.05 0.00 0.00 14 1 0.00 0.06 -0.12 0.11 -0.22 0.04 0.00 0.02 -0.01 15 6 -0.03 0.09 -0.05 0.03 0.08 -0.08 -0.01 -0.07 -0.18 16 1 -0.04 0.14 -0.12 0.06 0.16 -0.25 -0.03 -0.17 0.01 17 1 -0.08 0.14 0.13 0.04 0.15 0.12 -0.03 -0.16 -0.43 18 1 -0.04 0.17 -0.16 0.06 0.17 -0.11 -0.03 -0.18 -0.14 19 8 0.02 -0.06 -0.03 -0.11 -0.08 -0.05 0.02 -0.12 0.18 20 8 0.06 0.04 0.03 -0.10 0.01 0.02 0.01 0.00 0.01 21 1 0.02 0.03 0.00 -0.11 0.00 0.01 -0.17 -0.05 -0.10 16 17 18 A A A Frequencies -- 599.1358 772.0269 871.5037 Red. masses -- 2.7767 3.5962 2.1834 Frc consts -- 0.5873 1.2629 0.9771 IR Inten -- 2.2617 0.5939 6.9868 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.05 0.00 -0.06 0.32 -0.11 -0.14 0.05 -0.03 2 6 -0.01 -0.03 0.02 -0.05 0.24 -0.10 0.05 0.08 -0.01 3 1 -0.21 0.23 -0.10 -0.03 0.23 -0.09 -0.14 0.32 -0.12 4 1 -0.09 -0.38 0.14 -0.03 0.28 -0.09 -0.03 -0.23 0.08 5 6 0.21 0.03 0.01 0.00 -0.03 -0.02 0.13 0.02 0.05 6 6 0.14 -0.12 -0.09 0.13 -0.13 -0.11 0.01 0.01 0.20 7 1 0.18 -0.13 -0.09 0.21 -0.16 -0.11 -0.05 0.58 0.17 8 1 0.19 -0.10 -0.03 0.22 -0.11 -0.05 -0.02 -0.16 -0.35 9 6 -0.02 0.03 0.03 0.01 0.03 0.02 0.00 -0.04 -0.06 10 1 -0.13 0.03 -0.03 -0.11 0.02 -0.01 -0.07 -0.06 0.02 11 6 -0.07 0.01 0.00 -0.01 0.02 0.01 -0.06 0.01 -0.04 12 1 -0.17 0.00 -0.03 -0.12 -0.02 -0.02 0.19 -0.06 0.05 13 1 -0.17 -0.01 -0.05 -0.14 -0.01 -0.04 -0.08 0.07 0.08 14 1 0.03 -0.10 -0.02 0.11 -0.12 -0.02 -0.22 0.11 0.08 15 6 -0.01 0.00 -0.03 -0.02 -0.02 0.27 0.03 0.01 -0.04 16 1 -0.17 -0.03 0.30 -0.02 0.01 0.25 0.00 -0.02 0.04 17 1 -0.21 -0.03 -0.05 -0.02 0.01 0.37 0.00 -0.01 -0.09 18 1 -0.13 -0.01 -0.38 -0.01 0.01 0.29 0.00 -0.01 -0.12 19 8 0.01 0.14 0.10 -0.04 -0.13 -0.09 -0.03 -0.11 -0.07 20 8 -0.12 -0.05 -0.03 -0.01 0.02 0.02 -0.05 0.02 0.02 21 1 -0.03 -0.05 0.00 -0.05 0.02 0.01 -0.07 0.02 0.01 19 20 21 A A A Frequencies -- 880.3802 943.8011 949.5302 Red. masses -- 1.9749 1.4856 1.7791 Frc consts -- 0.9019 0.7797 0.9451 IR Inten -- 8.7619 0.0639 0.4364 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.05 0.01 -0.04 0.39 -0.05 0.08 -0.07 0.01 2 6 0.03 -0.04 0.01 0.00 -0.10 -0.06 -0.04 0.03 0.00 3 1 0.00 -0.01 0.00 0.06 -0.37 0.29 0.06 -0.05 -0.03 4 1 0.01 -0.13 0.04 0.07 -0.10 0.24 -0.02 0.21 -0.12 5 6 0.12 0.06 -0.02 -0.03 0.04 -0.08 -0.04 -0.05 0.00 6 6 -0.05 0.15 -0.06 0.05 -0.01 0.03 0.14 0.06 0.02 7 1 -0.03 -0.37 -0.04 0.17 0.12 0.02 0.28 -0.02 0.01 8 1 -0.13 0.29 0.42 0.02 -0.05 -0.09 0.28 0.08 0.06 9 6 -0.02 -0.05 0.01 0.01 -0.02 -0.01 0.02 -0.08 -0.04 10 1 0.20 -0.03 -0.03 0.00 -0.03 0.00 0.23 -0.09 0.02 11 6 -0.03 -0.03 0.01 -0.04 0.01 -0.03 -0.13 -0.03 -0.03 12 1 -0.03 0.14 -0.01 0.12 -0.04 0.03 0.12 0.14 0.03 13 1 0.29 -0.04 0.00 -0.05 0.05 0.06 0.26 0.01 0.08 14 1 -0.18 0.21 -0.04 -0.14 0.07 0.06 -0.49 0.38 0.02 15 6 0.06 0.02 0.07 -0.02 0.08 0.08 -0.03 -0.05 -0.01 16 1 -0.11 -0.02 0.41 0.03 -0.14 0.30 0.02 0.07 -0.26 17 1 -0.13 -0.02 0.01 0.06 -0.07 -0.37 0.03 0.04 0.23 18 1 -0.07 -0.03 -0.23 -0.03 -0.18 0.33 0.04 0.09 0.02 19 8 -0.03 -0.10 -0.08 0.02 0.02 0.00 0.05 0.04 0.03 20 8 -0.04 0.01 0.01 -0.01 0.00 0.00 -0.03 0.00 0.00 21 1 -0.05 0.02 0.01 0.04 -0.02 0.00 0.02 -0.01 0.01 22 23 24 A A A Frequencies -- 990.3962 1006.9350 1022.5534 Red. masses -- 1.3403 2.6141 2.8258 Frc consts -- 0.7746 1.5616 1.7409 IR Inten -- 2.3224 10.1498 1.8483 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.02 -0.01 0.24 -0.46 0.12 -0.22 0.37 -0.10 2 6 0.03 0.00 0.00 -0.07 -0.03 0.10 0.08 0.01 -0.08 3 1 -0.06 0.09 -0.01 0.15 -0.13 -0.09 -0.14 0.12 0.08 4 1 0.00 -0.15 0.06 -0.02 0.37 -0.26 0.03 -0.40 0.25 5 6 0.00 0.02 0.02 -0.01 0.10 0.06 0.00 -0.07 -0.06 6 6 0.03 -0.02 0.00 0.07 -0.04 -0.04 -0.10 0.04 -0.01 7 1 -0.19 0.03 0.01 0.05 -0.07 -0.04 -0.16 -0.07 0.00 8 1 0.12 -0.03 -0.06 -0.12 -0.04 0.00 -0.04 0.08 0.10 9 6 0.03 0.01 -0.07 0.01 -0.04 0.01 -0.05 0.04 0.04 10 1 0.06 -0.01 0.07 -0.19 -0.05 -0.06 -0.01 0.05 -0.01 11 6 -0.03 -0.02 0.12 0.00 0.06 -0.01 0.06 -0.03 -0.02 12 1 -0.52 0.34 -0.11 -0.02 -0.12 0.01 0.16 -0.08 0.02 13 1 0.35 -0.18 -0.22 -0.29 0.06 0.00 0.03 0.01 0.05 14 1 0.14 0.05 -0.24 0.11 -0.14 0.05 0.03 -0.04 0.04 15 6 -0.05 0.03 -0.02 -0.01 0.06 -0.04 -0.05 -0.08 0.03 16 1 0.09 -0.06 -0.14 0.04 -0.06 0.04 0.04 0.07 -0.34 17 1 0.12 -0.01 -0.20 0.05 -0.03 -0.33 0.07 0.06 0.37 18 1 0.03 -0.05 0.29 -0.01 -0.07 0.11 0.06 0.12 0.13 19 8 0.02 -0.02 -0.01 0.17 -0.09 -0.08 0.22 0.00 0.01 20 8 -0.02 0.01 0.01 -0.16 0.06 0.04 -0.17 0.05 0.03 21 1 -0.01 0.00 0.01 0.02 0.01 0.06 0.09 -0.03 0.05 25 26 27 A A A Frequencies -- 1026.7231 1103.7736 1141.3970 Red. masses -- 1.5099 1.8649 1.5248 Frc consts -- 0.9378 1.3387 1.1704 IR Inten -- 0.6330 0.3850 5.7690 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.21 -0.03 0.01 -0.05 0.01 0.00 -0.28 0.06 2 6 -0.08 0.00 -0.05 -0.01 0.04 0.01 0.04 -0.01 0.07 3 1 0.13 -0.32 0.14 0.00 0.07 -0.05 -0.02 0.14 -0.11 4 1 0.03 0.33 -0.03 -0.02 0.10 -0.07 -0.03 -0.11 -0.07 5 6 0.00 -0.05 -0.02 -0.03 -0.06 0.05 -0.04 0.04 -0.11 6 6 -0.03 -0.02 0.08 -0.03 -0.07 -0.02 0.00 0.01 0.03 7 1 -0.02 0.20 0.06 -0.19 0.00 -0.01 0.71 0.14 0.00 8 1 -0.10 -0.08 -0.13 0.50 -0.05 -0.06 -0.27 -0.03 -0.05 9 6 0.01 0.02 -0.06 -0.10 0.14 0.05 -0.09 0.06 -0.06 10 1 -0.02 0.00 0.04 0.06 0.15 0.05 -0.35 0.03 -0.01 11 6 0.00 -0.01 0.06 0.05 -0.13 -0.04 0.05 -0.07 0.02 12 1 -0.24 0.14 -0.05 0.31 0.06 0.03 0.03 0.08 -0.01 13 1 0.12 -0.08 -0.12 0.42 -0.06 0.12 0.24 -0.09 -0.03 14 1 0.13 -0.03 -0.12 -0.19 0.15 0.01 0.05 0.01 -0.07 15 6 0.10 -0.03 0.01 0.04 0.08 -0.03 0.00 -0.01 0.04 16 1 -0.13 0.07 0.27 -0.01 -0.08 0.25 -0.02 0.01 0.06 17 1 -0.20 0.00 0.20 -0.04 -0.05 -0.35 -0.02 0.01 0.10 18 1 -0.05 0.03 -0.49 -0.06 -0.13 -0.06 0.01 0.01 0.05 19 8 0.06 0.03 0.00 0.03 0.00 -0.02 0.01 0.00 0.01 20 8 -0.04 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 21 1 0.05 -0.01 0.02 0.03 0.00 0.01 0.00 -0.01 -0.01 28 29 30 A A A Frequencies -- 1169.9267 1200.5547 1296.6213 Red. masses -- 1.9705 2.2383 2.8685 Frc consts -- 1.5890 1.9008 2.8414 IR Inten -- 1.5349 31.6966 18.8967 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.19 0.03 0.19 0.09 0.01 -0.16 0.07 -0.07 2 6 0.03 0.02 0.04 -0.08 -0.05 -0.03 0.07 -0.05 -0.07 3 1 -0.03 0.15 -0.10 0.14 -0.32 0.11 -0.12 -0.07 0.28 4 1 -0.05 -0.16 -0.07 0.04 0.24 0.05 0.07 -0.29 0.28 5 6 -0.06 -0.01 -0.07 0.19 0.14 0.03 -0.20 0.25 0.17 6 6 -0.11 -0.12 -0.03 -0.01 -0.09 -0.02 0.04 -0.07 -0.04 7 1 0.14 0.04 -0.03 -0.10 0.07 -0.02 0.28 -0.01 -0.05 8 1 -0.37 -0.17 -0.12 -0.41 -0.12 -0.06 0.30 -0.05 -0.03 9 6 0.17 0.07 0.03 0.00 0.13 0.03 -0.01 0.01 0.00 10 1 0.70 0.09 0.14 0.01 0.13 0.05 0.06 0.01 0.02 11 6 -0.09 0.03 -0.01 -0.01 -0.08 -0.02 -0.01 0.00 0.00 12 1 0.00 0.08 0.01 0.16 0.10 0.01 0.03 0.00 0.01 13 1 -0.03 0.05 0.04 0.24 -0.02 0.09 0.04 0.00 0.00 14 1 -0.18 0.14 0.00 -0.17 0.13 -0.01 0.00 -0.01 -0.01 15 6 0.02 0.01 0.02 -0.08 -0.07 -0.01 0.07 -0.08 -0.02 16 1 -0.03 0.00 0.14 0.06 0.03 -0.34 -0.13 0.24 -0.12 17 1 -0.06 -0.01 -0.01 0.17 0.05 0.22 -0.16 -0.03 0.12 18 1 -0.02 -0.04 -0.02 0.08 0.16 0.19 0.03 0.16 -0.38 19 8 0.04 -0.01 0.00 -0.04 -0.02 -0.01 0.01 -0.05 -0.05 20 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 21 1 0.03 -0.01 0.00 -0.07 0.01 -0.01 -0.21 0.09 0.03 31 32 33 A A A Frequencies -- 1305.6348 1318.5513 1400.6559 Red. masses -- 1.8142 1.4534 1.1379 Frc consts -- 1.8221 1.4888 1.3153 IR Inten -- 7.3219 3.8721 48.8653 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.29 -0.06 0.10 -0.05 0.01 0.00 0.01 0.01 2 6 0.00 0.01 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.01 3 1 -0.12 0.09 0.04 0.11 -0.13 0.00 0.04 -0.01 -0.04 4 1 0.07 0.14 0.07 -0.03 0.00 0.00 -0.02 -0.01 -0.05 5 6 0.03 -0.13 0.21 0.09 0.02 0.00 0.01 -0.02 -0.03 6 6 -0.04 0.02 -0.05 -0.12 -0.01 0.01 0.00 0.01 0.01 7 1 0.63 -0.06 -0.06 0.46 0.08 0.00 -0.05 0.00 0.01 8 1 -0.45 0.04 0.11 0.50 0.02 -0.01 -0.02 0.00 -0.01 9 6 0.03 0.02 -0.02 -0.09 -0.04 -0.03 -0.01 0.00 0.00 10 1 -0.06 0.01 0.00 0.56 -0.02 0.08 0.02 0.00 0.00 11 6 -0.01 -0.01 0.01 0.02 0.06 0.02 0.01 0.00 0.00 12 1 0.01 0.03 0.00 0.00 -0.15 0.03 -0.02 0.00 -0.01 13 1 0.01 -0.01 -0.01 -0.02 -0.01 -0.11 -0.01 0.00 0.00 14 1 -0.01 0.03 -0.03 0.20 -0.16 0.00 -0.01 0.00 0.01 15 6 -0.02 0.05 -0.02 -0.03 0.00 0.01 0.00 0.01 0.02 16 1 0.13 -0.07 -0.14 0.05 -0.03 -0.09 0.03 0.00 -0.04 17 1 0.06 -0.05 -0.31 0.09 0.00 -0.02 -0.02 -0.02 -0.04 18 1 -0.08 -0.08 -0.09 0.00 0.04 0.05 -0.03 -0.03 -0.01 19 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.04 0.04 -0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.03 21 1 -0.03 0.03 0.02 -0.01 0.00 0.00 -0.92 0.33 0.10 34 35 36 A A A Frequencies -- 1406.3656 1407.7756 1423.3221 Red. masses -- 1.3197 1.2651 1.2603 Frc consts -- 1.5379 1.4772 1.5043 IR Inten -- 19.2943 8.0407 23.3058 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.15 0.03 -0.07 0.24 0.02 -0.07 0.45 0.03 2 6 0.00 -0.04 0.03 0.02 -0.06 0.03 0.02 -0.11 0.04 3 1 -0.04 0.10 -0.15 -0.11 0.19 -0.16 -0.23 0.33 -0.27 4 1 0.02 0.12 -0.10 0.04 0.18 -0.15 0.11 0.39 -0.19 5 6 0.01 0.03 -0.05 -0.02 0.01 -0.03 0.00 0.03 0.01 6 6 -0.04 0.00 0.01 0.06 0.00 0.00 -0.03 -0.02 -0.01 7 1 0.01 -0.03 0.01 -0.16 0.04 0.01 0.08 0.11 -0.01 8 1 0.19 -0.01 -0.06 -0.16 -0.01 0.03 0.14 0.03 0.09 9 6 0.03 0.00 0.00 -0.04 0.00 0.00 0.00 -0.01 0.00 10 1 -0.10 0.00 -0.01 0.16 0.01 0.02 0.05 0.00 0.01 11 6 0.05 -0.03 -0.01 -0.08 0.05 0.01 0.03 -0.01 0.00 12 1 -0.24 0.17 -0.12 0.36 -0.27 0.18 -0.13 0.05 -0.06 13 1 -0.24 0.05 0.14 0.38 -0.08 -0.21 -0.11 0.02 0.04 14 1 -0.18 0.16 0.10 0.27 -0.25 -0.13 -0.08 0.07 0.06 15 6 -0.01 -0.01 0.12 0.00 -0.01 0.06 0.00 -0.01 -0.07 16 1 0.17 0.14 -0.42 0.06 0.09 -0.19 -0.15 -0.03 0.25 17 1 0.04 -0.17 -0.37 -0.02 -0.09 -0.18 -0.02 0.09 0.23 18 1 -0.14 0.08 -0.40 -0.07 0.03 -0.19 0.12 0.02 0.26 19 8 0.00 0.00 0.01 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 0.09 -0.03 -0.01 0.04 -0.01 0.00 -0.05 0.01 0.00 37 38 39 A A A Frequencies -- 1435.6202 1473.0701 1479.9161 Red. masses -- 1.7842 1.0766 1.0676 Frc consts -- 2.1665 1.3764 1.3776 IR Inten -- 9.4453 0.7775 8.2293 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.02 0.01 -0.09 -0.05 -0.01 -0.01 -0.03 0.00 2 6 -0.01 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 3 1 0.00 0.00 -0.03 0.06 -0.08 0.06 -0.04 0.01 0.04 4 1 0.02 0.04 0.06 -0.04 -0.06 -0.08 0.02 0.03 0.02 5 6 0.03 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.15 0.00 -0.01 0.00 -0.06 -0.04 -0.01 0.01 0.00 7 1 0.15 -0.02 -0.01 -0.05 0.64 -0.04 0.03 -0.05 0.00 8 1 0.46 0.05 0.01 0.02 0.18 0.64 0.02 -0.01 -0.06 9 6 0.18 -0.01 0.03 0.02 0.00 0.00 0.03 0.00 -0.01 10 1 -0.64 -0.03 -0.11 -0.08 -0.01 0.00 -0.06 0.00 -0.02 11 6 -0.11 0.01 0.01 0.01 0.01 0.00 -0.03 0.03 -0.05 12 1 0.32 0.02 0.13 -0.10 -0.14 -0.01 -0.30 -0.04 -0.11 13 1 0.18 -0.05 -0.09 0.05 -0.04 -0.08 0.48 0.18 0.34 14 1 0.11 -0.04 -0.25 -0.10 0.03 0.11 -0.03 -0.46 0.53 15 6 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 16 1 -0.01 -0.03 0.03 0.06 0.00 -0.09 0.02 -0.04 0.02 17 1 0.07 0.02 0.03 -0.09 -0.01 0.00 0.05 0.01 0.02 18 1 0.02 0.05 0.02 -0.05 -0.12 -0.02 -0.01 0.01 -0.02 19 8 0.01 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 -0.06 0.02 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1482.3796 1489.2679 1499.5130 Red. masses -- 1.0487 1.0445 1.0517 Frc consts -- 1.3578 1.3650 1.3933 IR Inten -- 0.2832 4.5490 0.8451 Atom AN X Y Z X Y Z X Y Z 1 1 0.42 0.19 0.05 -0.12 0.01 -0.01 0.32 -0.07 0.02 2 6 -0.04 0.01 0.01 0.01 0.00 0.01 -0.02 -0.02 -0.02 3 1 0.21 0.01 -0.38 0.03 -0.04 0.04 -0.18 0.17 -0.06 4 1 -0.06 -0.24 0.19 -0.03 -0.01 -0.12 0.13 0.11 0.37 5 6 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 0.02 -0.01 6 6 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 7 1 0.02 0.02 -0.01 -0.01 0.14 -0.01 -0.03 0.00 0.00 8 1 -0.03 0.01 0.03 0.00 0.04 0.14 0.02 0.00 -0.01 9 6 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.01 0.00 0.00 10 1 -0.01 0.00 -0.01 0.09 -0.03 0.02 0.04 0.00 0.01 11 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.01 0.00 0.00 0.00 12 1 -0.01 0.04 -0.01 0.22 0.59 -0.01 0.02 0.04 0.00 13 1 0.04 0.03 0.07 -0.12 0.22 0.48 -0.02 0.01 0.03 14 1 0.02 -0.06 0.03 0.32 -0.23 -0.25 0.02 -0.01 -0.02 15 6 0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.04 0.00 16 1 -0.22 0.38 -0.11 0.02 -0.02 -0.01 0.32 -0.25 -0.17 17 1 -0.41 -0.11 -0.15 -0.01 0.00 0.01 -0.19 0.10 0.29 18 1 0.10 -0.05 0.25 -0.01 -0.03 -0.01 -0.23 -0.51 -0.09 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 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 43 44 45 A A A Frequencies -- 1504.3965 1521.8109 2968.2650 Red. masses -- 1.0645 1.0616 1.0684 Frc consts -- 1.4195 1.4486 5.5462 IR Inten -- 7.1463 8.8760 19.0010 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.32 -0.04 0.38 -0.18 0.02 0.00 0.00 -0.01 2 6 0.02 0.00 -0.03 -0.02 0.00 -0.03 0.00 0.00 0.00 3 1 -0.33 0.09 0.41 -0.22 0.20 -0.01 0.00 0.00 0.00 4 1 0.15 0.35 0.08 0.15 0.12 0.47 0.00 0.00 0.00 5 6 0.04 -0.02 -0.03 -0.02 -0.03 -0.02 0.00 0.00 0.00 6 6 -0.02 0.00 0.01 0.02 -0.01 -0.01 0.00 -0.02 -0.07 7 1 0.00 -0.02 0.00 -0.05 0.18 -0.01 0.03 0.02 0.96 8 1 0.03 0.00 -0.03 -0.04 0.05 0.17 -0.01 0.19 -0.08 9 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.02 0.00 0.01 0.07 0.00 0.01 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.00 0.01 0.00 0.01 0.05 0.00 0.04 -0.02 -0.13 13 1 -0.01 0.00 0.00 -0.03 0.02 0.04 0.00 -0.04 0.02 14 1 0.01 0.00 -0.01 0.03 -0.01 -0.03 0.02 0.02 0.02 15 6 0.03 -0.01 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 16 1 -0.17 0.34 -0.14 -0.12 0.00 0.19 0.01 0.01 0.00 17 1 -0.38 -0.11 -0.14 0.36 -0.03 -0.17 0.00 -0.01 0.00 18 1 0.07 -0.08 0.25 0.11 0.41 -0.10 -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 -0.01 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2978.5316 3042.9684 3048.1077 Red. masses -- 1.0549 1.0877 1.0809 Frc consts -- 5.5142 5.9340 5.9167 IR Inten -- 41.8764 16.4846 21.7761 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 -0.01 -0.01 0.00 4 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 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 -0.01 0.01 -0.08 0.04 0.00 0.00 0.00 7 1 0.01 0.00 0.14 0.00 -0.02 -0.19 0.00 0.00 0.01 8 1 0.00 0.01 -0.01 -0.06 0.92 -0.29 0.00 0.03 -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 0.00 -0.03 0.00 0.00 -0.01 0.00 11 6 0.03 -0.02 -0.05 0.00 0.00 0.00 0.01 -0.05 0.06 12 1 -0.28 0.12 0.88 -0.01 0.00 0.02 0.09 -0.06 -0.27 13 1 0.01 0.23 -0.13 0.00 -0.03 0.01 0.02 0.82 -0.37 14 1 -0.13 -0.11 -0.11 0.00 0.00 0.00 -0.21 -0.17 -0.12 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 0.03 0.02 0.02 0.02 0.02 0.01 17 1 0.00 0.00 0.00 0.01 -0.08 0.02 0.01 -0.04 0.01 18 1 0.00 0.00 0.00 -0.04 0.02 0.01 -0.03 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3052.0411 3062.4901 3121.0737 Red. masses -- 1.0365 1.0361 1.0966 Frc consts -- 5.6883 5.7254 6.2936 IR Inten -- 24.8546 10.5651 20.7909 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 -0.12 -0.06 0.01 0.64 0.00 0.00 0.01 2 6 0.00 -0.01 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 3 1 0.07 0.07 0.05 -0.37 -0.36 -0.23 0.01 0.01 0.01 4 1 -0.09 0.02 0.02 0.45 -0.13 -0.12 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.01 0.09 -0.03 0.00 0.02 -0.01 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 -0.01 0.00 0.00 0.02 0.00 0.00 -0.12 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.07 -0.03 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 0.00 0.09 13 1 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 0.29 -0.15 14 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.64 0.51 0.43 15 6 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 0.00 0.00 16 1 -0.36 -0.29 -0.20 -0.06 -0.05 -0.03 0.00 0.00 0.00 17 1 -0.08 0.62 -0.21 -0.02 0.12 -0.04 0.00 0.00 0.00 18 1 0.45 -0.18 -0.15 0.09 -0.04 -0.03 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 -- 3128.9082 3137.0810 3139.2466 Red. masses -- 1.1016 1.1021 1.1020 Frc consts -- 6.3542 6.3905 6.3987 IR Inten -- 17.8870 11.3367 21.2190 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.10 0.05 0.01 -0.40 -0.05 -0.01 0.52 2 6 0.00 -0.01 -0.01 0.03 0.03 0.05 -0.01 -0.03 -0.06 3 1 0.07 0.06 0.04 -0.35 -0.35 -0.20 0.33 0.33 0.19 4 1 0.00 0.00 0.00 -0.08 0.03 0.03 -0.11 0.03 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.00 -0.02 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 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.04 0.01 0.00 -0.05 -0.01 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 0.01 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 -0.01 -0.01 15 6 0.00 0.09 0.01 -0.07 0.01 0.00 -0.06 -0.01 0.00 16 1 -0.43 -0.32 -0.24 0.27 0.23 0.16 0.33 0.27 0.19 17 1 0.09 -0.66 0.24 0.01 -0.15 0.05 -0.01 -0.01 0.00 18 1 0.32 -0.11 -0.11 0.53 -0.21 -0.18 0.42 -0.17 -0.15 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 -- 3149.4564 3192.3082 3836.3380 Red. masses -- 1.1016 1.0877 1.0685 Frc consts -- 6.4378 6.5308 9.2651 IR Inten -- 18.4807 18.8329 34.5590 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.00 -0.34 0.00 0.00 0.02 0.00 0.00 0.00 2 6 -0.08 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.21 0.22 0.14 0.05 0.05 0.03 0.00 0.00 0.00 4 1 0.79 -0.25 -0.20 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.08 -0.01 0.00 0.00 0.00 10 1 0.00 -0.03 0.00 -0.05 0.98 0.14 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.05 -0.02 0.00 0.00 0.00 14 1 -0.01 -0.01 0.00 0.07 0.05 0.05 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.07 0.06 0.04 0.01 0.01 0.01 0.00 0.00 0.00 17 1 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.11 -0.04 -0.04 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 0.02 0.04 -0.04 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 -0.70 0.68 ------------------- - 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 -- 446.296301734.500901766.27651 X 0.99980 -0.01736 -0.00989 Y 0.01508 0.98045 -0.19617 Z 0.01310 0.19598 0.98052 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19407 0.04994 0.04904 Rotational constants (GHZ): 4.04382 1.04050 1.02178 Zero-point vibrational energy 477967.9 (Joules/Mol) 114.23708 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.92 118.25 156.30 194.69 236.35 (Kelvin) 333.59 358.08 414.08 431.80 471.88 492.04 550.01 563.18 621.11 678.60 862.02 1110.77 1253.90 1266.67 1357.92 1366.16 1424.96 1448.75 1471.22 1477.22 1588.08 1642.21 1683.26 1727.33 1865.55 1878.51 1897.10 2015.23 2023.44 2025.47 2047.84 2065.53 2119.42 2129.27 2132.81 2142.72 2157.46 2164.49 2189.54 4270.67 4285.44 4378.15 4385.54 4391.20 4406.23 4490.52 4501.80 4513.55 4516.67 4531.36 4593.01 5519.63 Zero-point correction= 0.182048 (Hartree/Particle) Thermal correction to Energy= 0.193113 Thermal correction to Enthalpy= 0.194057 Thermal correction to Gibbs Free Energy= 0.144787 Sum of electronic and zero-point Energies= -386.612670 Sum of electronic and thermal Energies= -386.601606 Sum of electronic and thermal Enthalpies= -386.600661 Sum of electronic and thermal Free Energies= -386.649932 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.180 39.072 103.699 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.704 Vibrational 119.403 33.110 33.428 Vibration 1 0.593 1.985 6.307 Vibration 2 0.600 1.961 3.838 Vibration 3 0.606 1.942 3.293 Vibration 4 0.613 1.918 2.869 Vibration 5 0.623 1.886 2.500 Vibration 6 0.653 1.792 1.865 Vibration 7 0.662 1.765 1.739 Vibration 8 0.685 1.696 1.487 Vibration 9 0.693 1.673 1.416 Vibration 10 0.711 1.620 1.270 Vibration 11 0.721 1.592 1.203 Vibration 12 0.752 1.508 1.030 Vibration 13 0.759 1.489 0.995 Vibration 14 0.793 1.401 0.853 Vibration 15 0.829 1.313 0.733 Vibration 16 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.252882D-66 -66.597082 -153.345449 Total V=0 0.137778D+18 17.139180 39.464421 Vib (Bot) 0.606554D-80 -80.217130 -184.706769 Vib (Bot) 1 0.878408D+01 0.943696 2.172941 Vib (Bot) 2 0.250500D+01 0.398808 0.918289 Vib (Bot) 3 0.188585D+01 0.275508 0.634381 Vib (Bot) 4 0.150457D+01 0.177411 0.408504 Vib (Bot) 5 0.122905D+01 0.089570 0.206243 Vib (Bot) 6 0.848795D+00 -0.071197 -0.163937 Vib (Bot) 7 0.784622D+00 -0.105339 -0.242553 Vib (Bot) 8 0.665251D+00 -0.177014 -0.407591 Vib (Bot) 9 0.633630D+00 -0.198165 -0.456291 Vib (Bot) 10 0.570402D+00 -0.243819 -0.561414 Vib (Bot) 11 0.542276D+00 -0.265779 -0.611979 Vib (Bot) 12 0.472221D+00 -0.325855 -0.750308 Vib (Bot) 13 0.458186D+00 -0.338958 -0.780479 Vib (Bot) 14 0.403083D+00 -0.394606 -0.908614 Vib (Bot) 15 0.357130D+00 -0.447174 -1.029656 Vib (Bot) 16 0.249447D+00 -0.603022 -1.388510 Vib (V=0) 0.330470D+04 3.519132 8.103101 Vib (V=0) 1 0.929830D+01 0.968403 2.229831 Vib (V=0) 2 0.305441D+01 0.484928 1.116588 Vib (V=0) 3 0.245101D+01 0.389345 0.896501 Vib (V=0) 4 0.208547D+01 0.319204 0.734994 Vib (V=0) 5 0.182686D+01 0.261706 0.602601 Vib (V=0) 6 0.148512D+01 0.171760 0.395493 Vib (V=0) 7 0.143039D+01 0.155456 0.357950 Vib (V=0) 8 0.133220D+01 0.124570 0.286833 Vib (V=0) 9 0.130715D+01 0.116324 0.267847 Vib (V=0) 10 0.125852D+01 0.099862 0.229940 Vib (V=0) 11 0.123761D+01 0.092583 0.213180 Vib (V=0) 12 0.118774D+01 0.074723 0.172056 Vib (V=0) 13 0.117818D+01 0.071213 0.163975 Vib (V=0) 14 0.114224D+01 0.057758 0.132994 Vib (V=0) 15 0.111444D+01 0.047058 0.108356 Vib (V=0) 16 0.105877D+01 0.024802 0.057108 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.418576D+06 5.621775 12.944615 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000020 0.000000557 0.000000852 2 6 0.000002466 0.000000248 -0.000004116 3 1 -0.000001916 0.000000920 -0.000000387 4 1 0.000000467 0.000000350 0.000000730 5 6 -0.000011947 -0.000005509 -0.000002084 6 6 -0.000001335 -0.000006683 -0.000004466 7 1 0.000000492 0.000000601 0.000000881 8 1 0.000000468 0.000002071 0.000000536 9 6 0.000002292 0.000004191 0.000002743 10 1 -0.000000859 -0.000000556 -0.000000460 11 6 0.000001819 -0.000001716 -0.000000028 12 1 -0.000000204 0.000000047 0.000000243 13 1 -0.000000598 0.000000979 -0.000000121 14 1 -0.000000641 -0.000000637 -0.000000881 15 6 0.000000478 0.000003618 0.000005557 16 1 0.000000381 -0.000001727 -0.000001148 17 1 -0.000000367 -0.000000378 0.000000649 18 1 0.000001247 -0.000001429 -0.000000368 19 8 0.000008539 0.000003899 0.000002391 20 8 -0.000002646 -0.000000732 0.000000856 21 1 0.000001882 0.000001888 -0.000001380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011947 RMS 0.000002774 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008872 RMS 0.000001426 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 --- 0.00019 0.00059 0.00126 0.00283 0.00439 Eigenvalues --- 0.00558 0.00891 0.01434 0.03860 0.04039 Eigenvalues --- 0.04421 0.04470 0.04530 0.04620 0.04668 Eigenvalues --- 0.05566 0.05717 0.06615 0.07214 0.08033 Eigenvalues --- 0.10719 0.11741 0.11972 0.12140 0.12499 Eigenvalues --- 0.13028 0.13163 0.13618 0.13995 0.14527 Eigenvalues --- 0.14618 0.17290 0.18195 0.18517 0.18967 Eigenvalues --- 0.22018 0.25951 0.28161 0.28299 0.30601 Eigenvalues --- 0.31125 0.31439 0.32288 0.32746 0.33558 Eigenvalues --- 0.33926 0.33997 0.34201 0.34283 0.34588 Eigenvalues --- 0.34718 0.34794 0.35037 0.35374 0.36234 Eigenvalues --- 0.44568 0.52765 Angle between quadratic step and forces= 78.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009627 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 0.00000 0.00000 0.00000 0.00000 2.05926 R2 2.05867 0.00000 0.00000 0.00000 0.00000 2.05866 R3 2.05619 0.00000 0.00000 0.00000 0.00000 2.05619 R4 2.87688 0.00000 0.00000 0.00001 0.00001 2.87689 R5 2.89823 0.00000 0.00000 0.00002 0.00002 2.89824 R6 2.87735 0.00000 0.00000 0.00002 0.00002 2.87736 R7 2.72368 -0.00001 0.00000 -0.00004 -0.00004 2.72363 R8 2.07913 0.00000 0.00000 0.00000 0.00000 2.07913 R9 2.06910 0.00000 0.00000 -0.00001 -0.00001 2.06910 R10 2.80766 0.00000 0.00000 0.00001 0.00001 2.80768 R11 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R12 2.80411 0.00000 0.00000 0.00000 0.00000 2.80411 R13 2.07680 0.00000 0.00000 0.00000 0.00000 2.07680 R14 2.06717 0.00000 0.00000 0.00000 0.00000 2.06717 R15 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 R16 2.05892 0.00000 0.00000 0.00000 0.00000 2.05891 R17 2.06148 0.00000 0.00000 0.00000 0.00000 2.06148 R18 2.05818 0.00000 0.00000 0.00000 0.00000 2.05817 R19 2.69004 0.00000 0.00000 0.00001 0.00001 2.69004 R20 1.81755 0.00000 0.00000 0.00000 0.00000 1.81755 A1 1.89776 0.00000 0.00000 0.00000 0.00000 1.89777 A2 1.89660 0.00000 0.00000 0.00000 0.00000 1.89660 A3 1.92627 0.00000 0.00000 0.00001 0.00001 1.92629 A4 1.88609 0.00000 0.00000 -0.00002 -0.00002 1.88607 A5 1.93346 0.00000 0.00000 0.00002 0.00002 1.93348 A6 1.92270 0.00000 0.00000 -0.00001 -0.00001 1.92268 A7 1.95750 0.00000 0.00000 -0.00001 -0.00001 1.95749 A8 1.95089 0.00000 0.00000 0.00000 0.00000 1.95089 A9 1.91518 0.00000 0.00000 0.00001 0.00001 1.91518 A10 1.94233 0.00000 0.00000 -0.00002 -0.00002 1.94231 A11 1.76214 0.00000 0.00000 -0.00001 -0.00001 1.76213 A12 1.92722 0.00000 0.00000 0.00002 0.00002 1.92724 A13 1.87499 0.00000 0.00000 0.00000 0.00000 1.87499 A14 1.88902 0.00000 0.00000 0.00001 0.00001 1.88902 A15 2.01253 0.00000 0.00000 0.00000 0.00000 2.01252 A16 1.84073 0.00000 0.00000 0.00002 0.00002 1.84075 A17 1.92593 0.00000 0.00000 -0.00001 -0.00001 1.92592 A18 1.91240 0.00000 0.00000 -0.00001 -0.00001 1.91240 A19 2.08358 0.00000 0.00000 -0.00001 -0.00001 2.08357 A20 2.09808 0.00000 0.00000 -0.00002 -0.00002 2.09805 A21 2.07367 0.00000 0.00000 0.00002 0.00002 2.07369 A22 1.94938 0.00000 0.00000 -0.00001 -0.00001 1.94938 A23 1.94313 0.00000 0.00000 -0.00001 -0.00001 1.94312 A24 1.95344 0.00000 0.00000 0.00001 0.00001 1.95345 A25 1.85226 0.00000 0.00000 0.00000 0.00000 1.85226 A26 1.87105 0.00000 0.00000 0.00000 0.00000 1.87105 A27 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A28 1.92090 0.00000 0.00000 -0.00001 -0.00001 1.92089 A29 1.92633 0.00000 0.00000 -0.00001 -0.00001 1.92632 A30 1.93518 0.00000 0.00000 0.00002 0.00002 1.93520 A31 1.88755 0.00000 0.00000 -0.00001 -0.00001 1.88754 A32 1.88783 0.00000 0.00000 0.00002 0.00002 1.88786 A33 1.90497 0.00000 0.00000 -0.00001 -0.00001 1.90496 A34 1.92079 0.00000 0.00000 0.00000 0.00000 1.92079 A35 1.77010 0.00000 0.00000 -0.00001 -0.00001 1.77009 D1 0.91915 0.00000 0.00000 -0.00009 -0.00009 0.91906 D2 3.11459 0.00000 0.00000 -0.00012 -0.00012 3.11447 D3 -1.02442 0.00000 0.00000 -0.00008 -0.00008 -1.02450 D4 -1.18368 0.00000 0.00000 -0.00011 -0.00011 -1.18380 D5 1.01175 0.00000 0.00000 -0.00014 -0.00014 1.01161 D6 -3.12726 0.00000 0.00000 -0.00010 -0.00010 -3.12736 D7 3.01357 0.00000 0.00000 -0.00009 -0.00009 3.01349 D8 -1.07418 0.00000 0.00000 -0.00011 -0.00011 -1.07429 D9 1.07000 0.00000 0.00000 -0.00008 -0.00008 1.06992 D10 -1.03941 0.00000 0.00000 -0.00006 -0.00006 -1.03947 D11 -3.01921 0.00000 0.00000 -0.00008 -0.00008 -3.01929 D12 1.11567 0.00000 0.00000 -0.00008 -0.00008 1.11559 D13 3.04368 0.00000 0.00000 -0.00005 -0.00005 3.04363 D14 1.06388 0.00000 0.00000 -0.00007 -0.00007 1.06381 D15 -1.08443 0.00000 0.00000 -0.00006 -0.00006 -1.08449 D16 0.99836 0.00000 0.00000 -0.00006 -0.00006 0.99830 D17 -0.98144 0.00000 0.00000 -0.00008 -0.00008 -0.98152 D18 -3.12974 0.00000 0.00000 -0.00008 -0.00008 -3.12982 D19 -1.11945 0.00000 0.00000 -0.00015 -0.00015 -1.11960 D20 3.08165 0.00000 0.00000 -0.00012 -0.00012 3.08152 D21 0.96859 0.00000 0.00000 -0.00012 -0.00012 0.96847 D22 1.08430 0.00000 0.00000 -0.00017 -0.00017 1.08413 D23 -0.99779 0.00000 0.00000 -0.00015 -0.00015 -0.99794 D24 -3.11085 0.00000 0.00000 -0.00014 -0.00014 -3.11099 D25 3.02643 0.00000 0.00000 -0.00017 -0.00017 3.02625 D26 0.94434 0.00000 0.00000 -0.00015 -0.00015 0.94419 D27 -1.16872 0.00000 0.00000 -0.00014 -0.00014 -1.16886 D28 -1.06115 0.00000 0.00000 -0.00002 -0.00002 -1.06118 D29 -3.12986 0.00000 0.00000 -0.00001 -0.00001 -3.12987 D30 1.09695 0.00000 0.00000 0.00000 0.00000 1.09696 D31 -0.56960 0.00000 0.00000 -0.00009 -0.00009 -0.56969 D32 2.82629 0.00000 0.00000 -0.00004 -0.00004 2.82625 D33 1.55833 0.00000 0.00000 -0.00011 -0.00011 1.55822 D34 -1.32897 0.00000 0.00000 -0.00006 -0.00006 -1.32902 D35 -2.70545 0.00000 0.00000 -0.00009 -0.00009 -2.70554 D36 0.69044 0.00000 0.00000 -0.00005 -0.00005 0.69040 D37 1.19729 0.00000 0.00000 -0.00009 -0.00009 1.19721 D38 -0.86990 0.00000 0.00000 -0.00008 -0.00008 -0.86998 D39 -2.98778 0.00000 0.00000 -0.00008 -0.00008 -2.98787 D40 -1.69143 0.00000 0.00000 -0.00003 -0.00003 -1.69146 D41 2.52456 0.00000 0.00000 -0.00003 -0.00003 2.52453 D42 0.40668 0.00000 0.00000 -0.00003 -0.00003 0.40665 D43 -1.85123 0.00000 0.00000 0.00010 0.00010 -1.85113 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000341 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-8.986873D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5224 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5337 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5226 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4413 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1002 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0949 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4858 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4839 -DE/DX = 0.0 ! ! R13 R(11,12) 1.099 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0939 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0895 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0909 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0891 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4235 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9618 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7339 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6673 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3674 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.0651 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7791 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1623 -DE/DX = 0.0 ! ! A7 A(2,5,6) 112.1565 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.7777 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.7315 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.2873 -DE/DX = 0.0 ! ! A11 A(6,5,19) 100.9633 -DE/DX = 0.0 ! ! A12 A(15,5,19) 110.4214 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.429 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.2328 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.3094 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.4663 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.3474 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.5726 -DE/DX = 0.0 ! ! A19 A(6,9,10) 119.3803 -DE/DX = 0.0 ! ! A20 A(6,9,11) 120.2109 -DE/DX = 0.0 ! ! A21 A(10,9,11) 118.8128 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.6913 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.3332 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.9237 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.1264 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.2033 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.2813 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.0596 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.3704 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.8778 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.1487 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.1649 -DE/DX = 0.0 ! ! A33 A(17,15,18) 109.1467 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.053 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.4191 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 52.6636 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 178.4528 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.6951 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -67.8201 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 57.969 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -179.1788 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 172.665 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.5458 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 61.3063 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -59.5538 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -172.988 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 63.923 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 174.39 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 60.9558 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -62.1332 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 57.202 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -56.2321 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -179.3211 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.1397 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 176.5654 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.4959 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 62.1256 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -57.1693 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -178.2388 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 173.4016 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 54.1067 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.9628 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -60.7996 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -179.3278 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 62.8507 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -32.6355 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 161.9346 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 89.2856 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -76.1442 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) -155.0107 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) 39.5595 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 68.5999 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -49.8419 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -171.1874 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -96.9118 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 144.6464 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 23.3009 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) -106.0676 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE141\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\06-Jul-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\M015\\0,2\H,-0.6625898078,1.6308562463,-1.4906505836\C,-0.77024 5982,1.547301881,-0.4094896956\H,-0.0735247297,2.2368264239,0.06582766 14\H,-1.7801244323,1.8460584505,-0.1359363945\C,-0.5061408375,0.117067 6793,0.0403160374\C,0.836054504,-0.4138213167,-0.4781712901\H,0.804104 1904,-0.3732678673,-1.5771894568\H,0.9038119527,-1.4774086381,-0.22707 98804\C,2.0386702715,0.2952050482,0.0302130143\H,1.97951688,1.35398823 53,0.244735217\C,3.3754467998,-0.3425020438,-0.0605184068\H,3.71750965 68,-0.422474418,-1.1018602379\H,3.3569307591,-1.3632145008,0.332449835 7\H,4.1321137842,0.2198462883,0.4847986224\C,-0.6110874907,-0.02807258 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CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 5 days 12 hours 22 minutes 53.0 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Jul 6 16:39:20 2018.