Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/10307056/Gau-11870.inp" -scrdir="/scratch/10307056/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 11875. 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-p10-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; ---- M010 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.9316 0.72727 1.53037 6 -2.05998 -0.09006 0.81396 1 -2.32709 -0.99311 1.37478 1 -2.89399 0.15431 0.14507 6 -0.77855 -0.32432 0.00619 6 0.42928 -0.59347 0.95777 1 0.1438 -1.45271 1.58209 1 0.50782 0.27456 1.62555 6 1.74825 -0.85292 0.30319 1 1.97697 -1.86787 -0.01728 6 2.66719 0.24832 -0.11274 1 2.68181 1.06067 0.6268 1 2.35025 0.71172 -1.06323 1 3.69391 -0.11228 -0.25133 6 -0.96943 -1.44861 -1.0178 1 -1.1392 -2.39712 -0.49579 1 -0.08367 -1.5555 -1.65085 1 -1.83476 -1.24622 -1.658 8 -0.50529 0.8117 -0.8543 8 -0.28725 2.00149 -0.03418 1 -1.02445 2.55711 -0.34372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 estimate D2E/DX2 ! ! R2 R(2,3) 1.0961 estimate D2E/DX2 ! ! R3 R(2,4) 1.0967 estimate D2E/DX2 ! ! R4 R(2,5) 1.5328 estimate D2E/DX2 ! ! R5 R(5,6) 1.561 estimate D2E/DX2 ! ! R6 R(5,15) 1.5326 estimate D2E/DX2 ! ! R7 R(5,19) 1.4511 estimate D2E/DX2 ! ! R8 R(6,7) 1.0998 estimate D2E/DX2 ! ! R9 R(6,8) 1.098 estimate D2E/DX2 ! ! R10 R(6,9) 1.4951 estimate D2E/DX2 ! ! R11 R(9,10) 1.0886 estimate D2E/DX2 ! ! R12 R(9,11) 1.4934 estimate D2E/DX2 ! ! R13 R(11,12) 1.0987 estimate D2E/DX2 ! ! R14 R(11,13) 1.1039 estimate D2E/DX2 ! ! R15 R(11,14) 1.097 estimate D2E/DX2 ! ! R16 R(15,16) 1.0959 estimate D2E/DX2 ! ! R17 R(15,17) 1.094 estimate D2E/DX2 ! ! R18 R(15,18) 1.0953 estimate D2E/DX2 ! ! R19 R(19,20) 1.4614 estimate D2E/DX2 ! ! R20 R(20,21) 0.9736 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.9954 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.7874 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.1641 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.0793 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.3323 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3903 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.6074 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.1055 estimate D2E/DX2 ! ! A9 A(2,5,19) 110.5051 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.1579 estimate D2E/DX2 ! ! A11 A(6,5,19) 110.5335 estimate D2E/DX2 ! ! A12 A(15,5,19) 101.6274 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.2542 estimate D2E/DX2 ! ! A14 A(5,6,8) 106.8453 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.4622 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.9152 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.9953 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.8981 estimate D2E/DX2 ! ! A19 A(6,9,10) 118.4245 estimate D2E/DX2 ! ! A20 A(6,9,11) 122.4668 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.4394 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.4666 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.8817 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.6365 estimate D2E/DX2 ! ! A25 A(12,11,13) 105.8436 estimate D2E/DX2 ! ! A26 A(12,11,14) 108.3993 estimate D2E/DX2 ! ! A27 A(13,11,14) 107.3328 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.6306 estimate D2E/DX2 ! ! A29 A(5,15,17) 110.9443 estimate D2E/DX2 ! ! A30 A(5,15,18) 110.6937 estimate D2E/DX2 ! ! A31 A(16,15,17) 108.4519 estimate D2E/DX2 ! ! A32 A(16,15,18) 108.4188 estimate D2E/DX2 ! ! A33 A(17,15,18) 108.633 estimate D2E/DX2 ! ! A34 A(5,19,20) 109.4317 estimate D2E/DX2 ! ! A35 A(19,20,21) 99.9752 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 55.9995 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.7569 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -66.7324 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -63.7864 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.4572 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 173.4817 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 176.8196 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -57.9368 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 54.0877 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 56.5532 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -57.3339 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 179.4405 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -68.0932 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 178.0198 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 54.7942 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 179.2685 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 65.3815 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -57.8441 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -65.1528 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.0894 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 54.4067 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 59.2175 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -60.5403 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 178.777 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 177.2813 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 57.5235 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -63.1591 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 62.1985 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -60.5765 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -179.8026 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -85.0271 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 85.4432 estimate D2E/DX2 ! ! D33 D(7,6,9,10) 35.8926 estimate D2E/DX2 ! ! D34 D(7,6,9,11) -153.6371 estimate D2E/DX2 ! ! D35 D(8,6,9,10) 153.3434 estimate D2E/DX2 ! ! D36 D(8,6,9,11) -36.1862 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 39.2866 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -79.0124 estimate D2E/DX2 ! ! D39 D(6,9,11,14) 160.6764 estimate D2E/DX2 ! ! D40 D(10,9,11,12) -150.2444 estimate D2E/DX2 ! ! D41 D(10,9,11,13) 91.4566 estimate D2E/DX2 ! ! D42 D(10,9,11,14) -28.8547 estimate D2E/DX2 ! ! D43 D(5,19,20,21) -117.9319 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.931595 0.727266 1.530373 2 6 0 -2.059978 -0.090062 0.813959 3 1 0 -2.327088 -0.993106 1.374784 4 1 0 -2.893993 0.154307 0.145074 5 6 0 -0.778550 -0.324322 0.006192 6 6 0 0.429278 -0.593466 0.957768 7 1 0 0.143795 -1.452711 1.582094 8 1 0 0.507820 0.274556 1.625551 9 6 0 1.748245 -0.852915 0.303185 10 1 0 1.976968 -1.867874 -0.017281 11 6 0 2.667189 0.248319 -0.112742 12 1 0 2.681811 1.060669 0.626798 13 1 0 2.350253 0.711720 -1.063230 14 1 0 3.693910 -0.112279 -0.251333 15 6 0 -0.969429 -1.448610 -1.017795 16 1 0 -1.139200 -2.397122 -0.495787 17 1 0 -0.083665 -1.555497 -1.650853 18 1 0 -1.834764 -1.246223 -1.657999 19 8 0 -0.505287 0.811699 -0.854301 20 8 0 -0.287254 2.001492 -0.034183 21 1 0 -1.024451 2.557106 -0.343718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094421 0.000000 3 H 1.772090 1.096066 0.000000 4 H 1.781445 1.096679 1.774859 0.000000 5 C 2.181394 1.532783 2.172162 2.173355 0.000000 6 C 2.765128 2.543716 2.816233 3.501966 1.561020 7 H 3.010352 2.702491 2.521800 3.725009 2.146497 8 H 2.482892 2.717575 3.115534 3.711954 2.153074 9 C 4.188578 3.917320 4.216197 4.752880 2.598520 10 H 4.940329 4.488709 4.607381 5.276536 3.158478 11 C 4.906937 4.829015 5.356928 5.567949 3.495022 12 H 4.712868 4.883009 5.465029 5.669492 3.778551 13 H 5.006120 4.859715 5.543272 5.410437 3.465033 14 H 5.960337 5.851715 6.298613 6.605200 4.484883 15 C 3.486167 2.527899 2.788397 2.761441 1.532647 16 H 3.807232 2.808165 2.623237 3.162245 2.162996 17 H 4.329671 3.482616 3.808374 3.747896 2.178177 18 H 3.750967 2.738249 3.082892 2.516848 2.176010 19 O 2.779956 2.452209 3.397808 2.671485 1.451091 20 O 2.602949 2.869929 3.887638 3.199893 2.377480 21 H 2.771902 3.069207 4.153808 3.083431 2.912994 6 7 8 9 10 6 C 0.000000 7 H 1.099812 0.000000 8 H 1.097982 1.765745 0.000000 9 C 1.495148 2.137668 2.135064 0.000000 10 H 2.229390 2.467972 3.073646 1.088648 0.000000 11 C 2.619702 3.483316 2.772224 1.493375 2.227957 12 H 2.814180 3.697458 2.518277 2.153619 3.080261 13 H 3.078650 4.068287 3.288649 2.162773 2.808497 14 H 3.514440 4.214443 3.717997 2.154448 2.466735 15 C 2.567197 2.828199 3.484084 3.079869 3.139756 16 H 2.797520 2.618316 3.788220 3.370500 3.196807 17 H 2.827281 3.242568 3.799180 2.769076 2.648083 18 H 3.520542 3.802044 4.310704 4.103521 4.196154 19 O 2.476185 3.388935 2.732137 3.031356 3.747306 20 O 2.869005 3.837926 2.523721 3.522032 4.483189 21 H 3.705846 4.599150 3.381702 4.442361 5.356820 11 12 13 14 15 11 C 0.000000 12 H 1.098656 0.000000 13 H 1.103910 1.757240 0.000000 14 H 1.096993 1.780805 1.773010 0.000000 15 C 4.113840 4.725751 3.960982 4.911209 0.000000 16 H 4.651202 5.274148 4.707778 5.351562 1.095897 17 H 3.631354 4.436201 3.377800 4.279206 1.093968 18 H 4.988893 5.562508 4.658504 5.816423 1.095275 19 O 3.306344 3.523242 2.864918 4.341723 2.313256 20 O 3.436353 3.183927 3.111092 4.512743 3.651857 21 H 4.360281 4.113101 3.913026 5.421908 4.062409 16 17 18 19 20 16 H 0.000000 17 H 1.776700 0.000000 18 H 1.777390 1.778215 0.000000 19 O 3.290427 2.532958 2.578465 0.000000 20 O 4.504075 3.912447 3.947052 1.461417 0.000000 21 H 4.957889 4.416694 4.104784 1.891209 0.973642 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.931595 0.727266 1.530373 2 6 0 -2.059978 -0.090062 0.813959 3 1 0 -2.327088 -0.993106 1.374784 4 1 0 -2.893993 0.154307 0.145074 5 6 0 -0.778550 -0.324322 0.006192 6 6 0 0.429278 -0.593466 0.957768 7 1 0 0.143795 -1.452711 1.582094 8 1 0 0.507820 0.274556 1.625551 9 6 0 1.748245 -0.852915 0.303185 10 1 0 1.976968 -1.867874 -0.017281 11 6 0 2.667189 0.248319 -0.112742 12 1 0 2.681811 1.060669 0.626798 13 1 0 2.350253 0.711720 -1.063230 14 1 0 3.693910 -0.112279 -0.251333 15 6 0 -0.969429 -1.448610 -1.017795 16 1 0 -1.139200 -2.397122 -0.495787 17 1 0 -0.083665 -1.555497 -1.650853 18 1 0 -1.834764 -1.246223 -1.657999 19 8 0 -0.505287 0.811699 -0.854301 20 8 0 -0.287254 2.001492 -0.034183 21 1 0 -1.024451 2.557106 -0.343718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5125112 1.6062958 1.2842957 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 415.4294920838 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 = 415.4160013188 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.94D-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) = -386.794139481 A.U. after 16 cycles NFock= 16 Conv=0.32D-08 -V/T= 2.0069 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.30789 -19.30749 -10.35395 -10.28697 -10.28272 Alpha occ. eigenvalues -- -10.28005 -10.27852 -10.26851 -1.21329 -1.01866 Alpha occ. eigenvalues -- -0.89485 -0.85550 -0.79290 -0.78216 -0.68029 Alpha occ. eigenvalues -- -0.64805 -0.59795 -0.57503 -0.55278 -0.53437 Alpha occ. eigenvalues -- -0.51906 -0.49987 -0.48570 -0.47323 -0.46785 Alpha occ. eigenvalues -- -0.46092 -0.44865 -0.43363 -0.42328 -0.40948 Alpha occ. eigenvalues -- -0.39298 -0.35141 -0.25971 Alpha virt. eigenvalues -- 0.02887 0.03482 0.03814 0.03976 0.05184 Alpha virt. eigenvalues -- 0.05425 0.05764 0.05993 0.06059 0.07479 Alpha virt. eigenvalues -- 0.07733 0.08235 0.08451 0.08987 0.10464 Alpha virt. eigenvalues -- 0.11199 0.11411 0.11986 0.12363 0.12600 Alpha virt. eigenvalues -- 0.13062 0.13580 0.13978 0.14090 0.14847 Alpha virt. eigenvalues -- 0.14955 0.15394 0.15642 0.15788 0.16622 Alpha virt. eigenvalues -- 0.16837 0.17125 0.17596 0.18481 0.19175 Alpha virt. eigenvalues -- 0.19443 0.20176 0.21047 0.22071 0.22585 Alpha virt. eigenvalues -- 0.23200 0.23614 0.23859 0.24131 0.25033 Alpha virt. eigenvalues -- 0.25336 0.25731 0.25932 0.26738 0.27635 Alpha virt. eigenvalues -- 0.28363 0.28390 0.29295 0.29483 0.30363 Alpha virt. eigenvalues -- 0.30639 0.31417 0.31960 0.32418 0.32694 Alpha virt. eigenvalues -- 0.32868 0.33503 0.34157 0.34434 0.34808 Alpha virt. eigenvalues -- 0.35798 0.36102 0.36468 0.36938 0.37432 Alpha virt. eigenvalues -- 0.37559 0.37785 0.38481 0.38730 0.39233 Alpha virt. eigenvalues -- 0.39580 0.40013 0.40796 0.40930 0.41663 Alpha virt. eigenvalues -- 0.41913 0.42572 0.42815 0.43256 0.43541 Alpha virt. eigenvalues -- 0.43673 0.44564 0.44726 0.45259 0.45718 Alpha virt. eigenvalues -- 0.46129 0.46584 0.47048 0.47559 0.48180 Alpha virt. eigenvalues -- 0.48353 0.48658 0.49254 0.49816 0.50277 Alpha virt. eigenvalues -- 0.51209 0.51455 0.52239 0.52406 0.52728 Alpha virt. eigenvalues -- 0.53367 0.53692 0.54627 0.55557 0.55833 Alpha virt. eigenvalues -- 0.56163 0.56796 0.57091 0.57501 0.57771 Alpha virt. eigenvalues -- 0.58295 0.59090 0.59879 0.60210 0.60968 Alpha virt. eigenvalues -- 0.61427 0.61840 0.62390 0.63535 0.63637 Alpha virt. eigenvalues -- 0.64561 0.65939 0.66566 0.66968 0.67435 Alpha virt. eigenvalues -- 0.68549 0.69659 0.70357 0.71211 0.72175 Alpha virt. eigenvalues -- 0.72331 0.73690 0.74270 0.74570 0.75290 Alpha virt. eigenvalues -- 0.76245 0.77018 0.77612 0.77925 0.78565 Alpha virt. eigenvalues -- 0.78799 0.79510 0.80076 0.80643 0.80729 Alpha virt. eigenvalues -- 0.81181 0.81607 0.82395 0.83363 0.84088 Alpha virt. eigenvalues -- 0.85232 0.85474 0.85763 0.86660 0.87196 Alpha virt. eigenvalues -- 0.88399 0.88886 0.88926 0.90137 0.90756 Alpha virt. eigenvalues -- 0.90851 0.91468 0.91820 0.92328 0.93006 Alpha virt. eigenvalues -- 0.93415 0.93814 0.94741 0.95223 0.95772 Alpha virt. eigenvalues -- 0.96301 0.97338 0.97996 0.98314 0.98855 Alpha virt. eigenvalues -- 0.99890 0.99923 1.00512 1.01496 1.02029 Alpha virt. eigenvalues -- 1.02378 1.03657 1.04094 1.04812 1.05212 Alpha virt. eigenvalues -- 1.06099 1.06383 1.07673 1.08528 1.08908 Alpha virt. eigenvalues -- 1.10204 1.10700 1.11336 1.11800 1.12389 Alpha virt. eigenvalues -- 1.12601 1.13216 1.14135 1.14518 1.15131 Alpha virt. eigenvalues -- 1.16161 1.17001 1.17160 1.17984 1.18998 Alpha virt. eigenvalues -- 1.19734 1.20306 1.20456 1.21203 1.22552 Alpha virt. eigenvalues -- 1.22770 1.23334 1.24472 1.24785 1.25318 Alpha virt. eigenvalues -- 1.26385 1.27452 1.28262 1.29139 1.29800 Alpha virt. eigenvalues -- 1.30717 1.31149 1.31377 1.32321 1.33141 Alpha virt. eigenvalues -- 1.33933 1.34473 1.35424 1.36294 1.37939 Alpha virt. eigenvalues -- 1.38665 1.39187 1.40551 1.40944 1.41128 Alpha virt. eigenvalues -- 1.41857 1.43892 1.44437 1.45085 1.45816 Alpha virt. eigenvalues -- 1.46859 1.47080 1.47539 1.48473 1.49342 Alpha virt. eigenvalues -- 1.50017 1.50284 1.51206 1.52352 1.52694 Alpha virt. eigenvalues -- 1.53971 1.54995 1.55087 1.55559 1.56591 Alpha virt. eigenvalues -- 1.57403 1.57963 1.58735 1.59221 1.59880 Alpha virt. eigenvalues -- 1.60220 1.61047 1.61509 1.61975 1.62352 Alpha virt. eigenvalues -- 1.63266 1.64440 1.64705 1.65104 1.66225 Alpha virt. eigenvalues -- 1.66374 1.67433 1.68362 1.69265 1.69562 Alpha virt. eigenvalues -- 1.70311 1.70998 1.71337 1.72255 1.72876 Alpha virt. eigenvalues -- 1.73772 1.75134 1.76067 1.76672 1.77918 Alpha virt. eigenvalues -- 1.78345 1.78714 1.80020 1.80747 1.81847 Alpha virt. eigenvalues -- 1.82185 1.83270 1.83435 1.84902 1.85288 Alpha virt. eigenvalues -- 1.85712 1.87416 1.87994 1.88904 1.89847 Alpha virt. eigenvalues -- 1.91692 1.92961 1.93574 1.93923 1.94783 Alpha virt. eigenvalues -- 1.96117 1.96340 1.97069 1.97906 1.98452 Alpha virt. eigenvalues -- 1.99127 1.99964 2.00815 2.02139 2.03595 Alpha virt. eigenvalues -- 2.03799 2.06160 2.06423 2.08028 2.08851 Alpha virt. eigenvalues -- 2.09968 2.10605 2.12141 2.12752 2.13870 Alpha virt. eigenvalues -- 2.15147 2.15823 2.16620 2.17016 2.17436 Alpha virt. eigenvalues -- 2.17898 2.19637 2.21740 2.22507 2.22961 Alpha virt. eigenvalues -- 2.23572 2.25436 2.27964 2.28236 2.28372 Alpha virt. eigenvalues -- 2.30181 2.33093 2.34017 2.35130 2.35420 Alpha virt. eigenvalues -- 2.35954 2.37986 2.38499 2.39682 2.41272 Alpha virt. eigenvalues -- 2.42048 2.44995 2.47180 2.47581 2.47740 Alpha virt. eigenvalues -- 2.51067 2.54457 2.55507 2.57147 2.58324 Alpha virt. eigenvalues -- 2.60383 2.63203 2.63912 2.67798 2.69328 Alpha virt. eigenvalues -- 2.72548 2.74265 2.77150 2.78474 2.79343 Alpha virt. eigenvalues -- 2.83550 2.86063 2.87937 2.89318 2.93616 Alpha virt. eigenvalues -- 2.95009 2.97959 2.99619 3.02660 3.04888 Alpha virt. eigenvalues -- 3.06354 3.10848 3.14109 3.15437 3.17225 Alpha virt. eigenvalues -- 3.19057 3.20703 3.21249 3.23743 3.25752 Alpha virt. eigenvalues -- 3.27031 3.28755 3.29357 3.30822 3.31647 Alpha virt. eigenvalues -- 3.35189 3.35931 3.37617 3.38820 3.40128 Alpha virt. eigenvalues -- 3.42191 3.43235 3.43684 3.45138 3.45905 Alpha virt. eigenvalues -- 3.46189 3.48498 3.48767 3.49729 3.50467 Alpha virt. eigenvalues -- 3.52228 3.52723 3.53428 3.55441 3.55749 Alpha virt. eigenvalues -- 3.57422 3.57937 3.59277 3.59463 3.60853 Alpha virt. eigenvalues -- 3.62375 3.63013 3.63155 3.64375 3.65503 Alpha virt. eigenvalues -- 3.67166 3.68519 3.69141 3.70478 3.71560 Alpha virt. eigenvalues -- 3.72776 3.74209 3.75434 3.75774 3.76934 Alpha virt. eigenvalues -- 3.77667 3.78891 3.79928 3.80559 3.82518 Alpha virt. eigenvalues -- 3.83204 3.83803 3.86132 3.86477 3.87808 Alpha virt. eigenvalues -- 3.88923 3.90426 3.91312 3.93562 3.93650 Alpha virt. eigenvalues -- 3.95811 3.96436 3.97476 3.98871 3.99358 Alpha virt. eigenvalues -- 4.00574 4.01111 4.02712 4.04686 4.05365 Alpha virt. eigenvalues -- 4.06075 4.07533 4.08200 4.10352 4.11526 Alpha virt. eigenvalues -- 4.12536 4.13009 4.14205 4.15163 4.16605 Alpha virt. eigenvalues -- 4.17895 4.18974 4.19691 4.20514 4.22450 Alpha virt. eigenvalues -- 4.25276 4.26507 4.26694 4.30102 4.31343 Alpha virt. eigenvalues -- 4.32500 4.33064 4.34221 4.35963 4.39446 Alpha virt. eigenvalues -- 4.39773 4.41137 4.43170 4.44754 4.46033 Alpha virt. eigenvalues -- 4.46538 4.46981 4.49237 4.50175 4.52766 Alpha virt. eigenvalues -- 4.53283 4.54540 4.55684 4.56448 4.60174 Alpha virt. eigenvalues -- 4.60391 4.60925 4.63130 4.63664 4.64336 Alpha virt. eigenvalues -- 4.64920 4.66402 4.67816 4.70009 4.70928 Alpha virt. eigenvalues -- 4.71294 4.73639 4.74593 4.76078 4.77687 Alpha virt. eigenvalues -- 4.78506 4.81122 4.84029 4.85084 4.85390 Alpha virt. eigenvalues -- 4.86309 4.88092 4.92268 4.93135 4.94277 Alpha virt. eigenvalues -- 4.95317 4.97029 4.98865 4.99998 5.01349 Alpha virt. eigenvalues -- 5.03384 5.03734 5.05695 5.06121 5.08038 Alpha virt. eigenvalues -- 5.09149 5.12677 5.13425 5.15153 5.16036 Alpha virt. eigenvalues -- 5.18017 5.19483 5.19989 5.21549 5.21818 Alpha virt. eigenvalues -- 5.23386 5.24027 5.26633 5.26983 5.28171 Alpha virt. eigenvalues -- 5.29577 5.31400 5.33251 5.34439 5.36650 Alpha virt. eigenvalues -- 5.38370 5.40026 5.40447 5.41727 5.43835 Alpha virt. eigenvalues -- 5.47345 5.52831 5.53869 5.54607 5.55980 Alpha virt. eigenvalues -- 5.57060 5.58612 5.63558 5.64201 5.65384 Alpha virt. eigenvalues -- 5.75792 5.77744 5.81142 5.82597 5.83944 Alpha virt. eigenvalues -- 5.87847 5.89370 5.91008 5.93814 5.94953 Alpha virt. eigenvalues -- 5.95532 5.98969 6.02574 6.04899 6.05295 Alpha virt. eigenvalues -- 6.08628 6.12473 6.23704 6.32889 6.36715 Alpha virt. eigenvalues -- 6.37812 6.40163 6.46912 6.53605 6.53821 Alpha virt. eigenvalues -- 6.59149 6.60959 6.62808 6.64924 6.68944 Alpha virt. eigenvalues -- 6.74464 6.75233 6.77810 6.81339 6.84903 Alpha virt. eigenvalues -- 6.90318 6.92208 6.99250 7.01246 7.02546 Alpha virt. eigenvalues -- 7.11423 7.15221 7.20927 7.29380 7.38735 Alpha virt. eigenvalues -- 7.53632 7.60119 7.73947 7.88142 8.16409 Alpha virt. eigenvalues -- 8.37291 15.28101 15.62054 16.06901 16.98442 Alpha virt. eigenvalues -- 17.25044 17.77966 18.43155 19.57295 Beta occ. eigenvalues -- -19.30791 -19.30745 -10.35260 -10.28362 -10.28001 Beta occ. eigenvalues -- -10.27849 -10.27586 -10.26923 -1.21317 -1.01803 Beta occ. eigenvalues -- -0.88699 -0.84313 -0.79251 -0.77981 -0.66683 Beta occ. eigenvalues -- -0.63907 -0.59431 -0.57274 -0.54913 -0.53176 Beta occ. eigenvalues -- -0.51400 -0.49593 -0.47666 -0.46819 -0.46583 Beta occ. eigenvalues -- -0.46050 -0.44638 -0.43014 -0.41923 -0.40545 Beta occ. eigenvalues -- -0.38950 -0.34933 Beta virt. eigenvalues -- 0.02767 0.02981 0.03664 0.04055 0.04224 Beta virt. eigenvalues -- 0.05351 0.05667 0.05978 0.06300 0.06361 Beta virt. eigenvalues -- 0.07678 0.07900 0.08514 0.08726 0.09078 Beta virt. eigenvalues -- 0.10797 0.11432 0.11880 0.12175 0.12530 Beta virt. eigenvalues -- 0.12858 0.13208 0.13753 0.14106 0.14275 Beta virt. eigenvalues -- 0.14991 0.15166 0.15633 0.15945 0.16089 Beta virt. eigenvalues -- 0.16872 0.17141 0.17577 0.17794 0.18641 Beta virt. eigenvalues -- 0.19399 0.19585 0.20292 0.21283 0.22206 Beta virt. eigenvalues -- 0.22969 0.23328 0.23779 0.24066 0.24379 Beta virt. eigenvalues -- 0.25265 0.25608 0.25958 0.26207 0.26957 Beta virt. eigenvalues -- 0.27916 0.28459 0.28571 0.29409 0.29751 Beta virt. eigenvalues -- 0.30596 0.30974 0.31626 0.32088 0.32658 Beta virt. eigenvalues -- 0.32939 0.33201 0.33686 0.34394 0.34614 Beta virt. eigenvalues -- 0.35053 0.35908 0.36142 0.36677 0.37017 Beta virt. eigenvalues -- 0.37499 0.37828 0.38018 0.38589 0.38922 Beta virt. eigenvalues -- 0.39374 0.39813 0.40104 0.40917 0.41246 Beta virt. eigenvalues -- 0.41796 0.41960 0.42657 0.42849 0.43328 Beta virt. eigenvalues -- 0.43838 0.44118 0.44715 0.44934 0.45387 Beta virt. eigenvalues -- 0.45881 0.46315 0.46699 0.47499 0.47613 Beta virt. eigenvalues -- 0.48345 0.48607 0.48785 0.49408 0.49875 Beta virt. eigenvalues -- 0.50371 0.51379 0.51521 0.52334 0.52609 Beta virt. eigenvalues -- 0.52780 0.53675 0.53840 0.54681 0.55671 Beta virt. eigenvalues -- 0.55981 0.56274 0.56853 0.57194 0.57574 Beta virt. eigenvalues -- 0.57849 0.58354 0.59400 0.59886 0.60614 Beta virt. eigenvalues -- 0.61112 0.61543 0.61901 0.62516 0.63666 Beta virt. eigenvalues -- 0.63688 0.64677 0.66008 0.66619 0.67078 Beta virt. eigenvalues -- 0.67939 0.68573 0.69682 0.70540 0.71270 Beta virt. eigenvalues -- 0.72254 0.72409 0.73730 0.74372 0.74589 Beta virt. eigenvalues -- 0.75390 0.76292 0.77182 0.77695 0.78114 Beta virt. eigenvalues -- 0.78648 0.78856 0.79539 0.80072 0.80677 Beta virt. eigenvalues -- 0.80774 0.81278 0.81661 0.82521 0.83411 Beta virt. eigenvalues -- 0.84170 0.85291 0.85511 0.85811 0.86751 Beta virt. eigenvalues -- 0.87280 0.88464 0.88972 0.89032 0.90258 Beta virt. eigenvalues -- 0.90812 0.90928 0.91610 0.91874 0.92347 Beta virt. eigenvalues -- 0.93055 0.93506 0.93854 0.94818 0.95443 Beta virt. eigenvalues -- 0.95830 0.96330 0.97563 0.98087 0.98388 Beta virt. eigenvalues -- 0.99044 0.99927 0.99990 1.00549 1.01628 Beta virt. eigenvalues -- 1.02083 1.02471 1.03636 1.04250 1.04879 Beta virt. eigenvalues -- 1.05276 1.06276 1.06510 1.07756 1.08680 Beta virt. eigenvalues -- 1.08949 1.10342 1.10869 1.11375 1.11876 Beta virt. eigenvalues -- 1.12508 1.12597 1.13309 1.14131 1.14589 Beta virt. eigenvalues -- 1.15235 1.16253 1.17077 1.17218 1.18073 Beta virt. eigenvalues -- 1.19111 1.19712 1.20415 1.20648 1.21369 Beta virt. eigenvalues -- 1.22620 1.22856 1.23465 1.24562 1.24829 Beta virt. eigenvalues -- 1.25300 1.26374 1.27740 1.28370 1.29168 Beta virt. eigenvalues -- 1.29804 1.30803 1.31258 1.31506 1.32375 Beta virt. eigenvalues -- 1.33165 1.33963 1.34518 1.35525 1.36366 Beta virt. eigenvalues -- 1.38015 1.38722 1.39279 1.40559 1.41033 Beta virt. eigenvalues -- 1.41165 1.41941 1.43979 1.44485 1.45171 Beta virt. eigenvalues -- 1.45870 1.46918 1.47294 1.47762 1.48556 Beta virt. eigenvalues -- 1.49528 1.50109 1.50383 1.51378 1.52397 Beta virt. eigenvalues -- 1.52758 1.54190 1.55060 1.55263 1.55676 Beta virt. eigenvalues -- 1.56715 1.57693 1.58279 1.58849 1.59407 Beta virt. eigenvalues -- 1.60110 1.60300 1.61158 1.61580 1.62121 Beta virt. eigenvalues -- 1.62373 1.63432 1.64506 1.64920 1.65171 Beta virt. eigenvalues -- 1.66282 1.66514 1.67620 1.68464 1.69330 Beta virt. eigenvalues -- 1.69675 1.70455 1.71120 1.71632 1.72387 Beta virt. eigenvalues -- 1.72953 1.73874 1.75285 1.76205 1.76734 Beta virt. eigenvalues -- 1.78044 1.78764 1.78847 1.80172 1.80939 Beta virt. eigenvalues -- 1.81950 1.82285 1.83401 1.83657 1.84962 Beta virt. eigenvalues -- 1.85357 1.85815 1.87503 1.88125 1.89078 Beta virt. eigenvalues -- 1.90053 1.91806 1.93162 1.93612 1.94207 Beta virt. eigenvalues -- 1.94979 1.96284 1.96645 1.97154 1.98181 Beta virt. eigenvalues -- 1.98581 1.99348 2.00206 2.01045 2.02253 Beta virt. eigenvalues -- 2.03780 2.03919 2.06227 2.06554 2.08162 Beta virt. eigenvalues -- 2.08930 2.10053 2.10734 2.12257 2.12991 Beta virt. eigenvalues -- 2.14004 2.15207 2.15889 2.16822 2.17098 Beta virt. eigenvalues -- 2.17578 2.18196 2.19762 2.21982 2.22685 Beta virt. eigenvalues -- 2.23149 2.23767 2.25531 2.28123 2.28287 Beta virt. eigenvalues -- 2.28667 2.30407 2.33394 2.34197 2.35399 Beta virt. eigenvalues -- 2.35685 2.36142 2.38177 2.38661 2.39979 Beta virt. eigenvalues -- 2.41403 2.42266 2.45403 2.47344 2.47654 Beta virt. eigenvalues -- 2.47882 2.51180 2.54651 2.55624 2.57317 Beta virt. eigenvalues -- 2.58466 2.60455 2.63378 2.63989 2.68124 Beta virt. eigenvalues -- 2.69465 2.72644 2.74407 2.77715 2.78750 Beta virt. eigenvalues -- 2.79451 2.83702 2.86128 2.88216 2.89419 Beta virt. eigenvalues -- 2.93840 2.95137 2.98233 3.00262 3.03219 Beta virt. eigenvalues -- 3.05037 3.06423 3.11298 3.14229 3.17059 Beta virt. eigenvalues -- 3.17673 3.19482 3.21399 3.21945 3.24579 Beta virt. eigenvalues -- 3.25908 3.27695 3.29058 3.29831 3.31606 Beta virt. eigenvalues -- 3.32158 3.35692 3.36872 3.37942 3.39367 Beta virt. eigenvalues -- 3.40447 3.42529 3.43560 3.44303 3.45366 Beta virt. eigenvalues -- 3.46272 3.46657 3.48860 3.49335 3.49908 Beta virt. eigenvalues -- 3.50745 3.52449 3.53037 3.54017 3.55626 Beta virt. eigenvalues -- 3.56212 3.57778 3.58171 3.59548 3.59839 Beta virt. eigenvalues -- 3.61134 3.62723 3.63194 3.63498 3.64683 Beta virt. eigenvalues -- 3.66230 3.67623 3.69118 3.69976 3.70838 Beta virt. eigenvalues -- 3.71883 3.73390 3.74693 3.75967 3.76224 Beta virt. eigenvalues -- 3.77265 3.77889 3.79388 3.80450 3.80883 Beta virt. eigenvalues -- 3.82940 3.83665 3.84001 3.86631 3.86949 Beta virt. eigenvalues -- 3.88214 3.89633 3.90685 3.91724 3.93842 Beta virt. eigenvalues -- 3.94206 3.96147 3.97137 3.97728 3.99186 Beta virt. eigenvalues -- 3.99488 4.00788 4.01325 4.03109 4.04973 Beta virt. eigenvalues -- 4.05816 4.06286 4.08030 4.08328 4.10863 Beta virt. eigenvalues -- 4.11998 4.12933 4.13177 4.14318 4.15676 Beta virt. eigenvalues -- 4.16971 4.18141 4.19483 4.19852 4.20937 Beta virt. eigenvalues -- 4.22967 4.25548 4.27025 4.27202 4.30321 Beta virt. eigenvalues -- 4.31633 4.32981 4.33524 4.34459 4.36360 Beta virt. eigenvalues -- 4.39708 4.39991 4.41343 4.43866 4.45155 Beta virt. eigenvalues -- 4.46237 4.46909 4.47134 4.49522 4.50489 Beta virt. eigenvalues -- 4.53237 4.53617 4.54645 4.56012 4.56620 Beta virt. eigenvalues -- 4.60405 4.60578 4.61238 4.63428 4.63785 Beta virt. eigenvalues -- 4.64642 4.65346 4.66552 4.68007 4.70089 Beta virt. eigenvalues -- 4.71121 4.71729 4.73795 4.74832 4.76293 Beta virt. eigenvalues -- 4.77795 4.78635 4.81419 4.84281 4.85210 Beta virt. eigenvalues -- 4.85597 4.86499 4.88378 4.92601 4.93319 Beta virt. eigenvalues -- 4.94417 4.95583 4.97369 4.99161 5.00284 Beta virt. eigenvalues -- 5.01554 5.03542 5.04331 5.06125 5.06326 Beta virt. eigenvalues -- 5.08153 5.09321 5.12873 5.13656 5.15290 Beta virt. eigenvalues -- 5.16198 5.18411 5.19774 5.20265 5.21715 Beta virt. eigenvalues -- 5.22146 5.23709 5.24284 5.26861 5.27206 Beta virt. eigenvalues -- 5.28344 5.29782 5.31528 5.33436 5.34584 Beta virt. eigenvalues -- 5.36915 5.38506 5.40241 5.40803 5.41841 Beta virt. eigenvalues -- 5.43909 5.47453 5.53149 5.54074 5.54865 Beta virt. eigenvalues -- 5.56181 5.57290 5.58710 5.63675 5.64336 Beta virt. eigenvalues -- 5.65583 5.76164 5.78123 5.81193 5.82711 Beta virt. eigenvalues -- 5.84070 5.88022 5.89453 5.91290 5.93992 Beta virt. eigenvalues -- 5.95213 5.95651 5.99169 6.02675 6.05049 Beta virt. eigenvalues -- 6.05564 6.08881 6.12517 6.23730 6.33082 Beta virt. eigenvalues -- 6.37040 6.37943 6.40315 6.46938 6.53712 Beta virt. eigenvalues -- 6.54006 6.59188 6.60994 6.62878 6.64941 Beta virt. eigenvalues -- 6.68948 6.74472 6.75249 6.77838 6.81363 Beta virt. eigenvalues -- 6.84911 6.90319 6.92215 6.99256 7.01256 Beta virt. eigenvalues -- 7.02555 7.11434 7.15228 7.20934 7.29383 Beta virt. eigenvalues -- 7.38740 7.53633 7.60122 7.73947 7.88153 Beta virt. eigenvalues -- 8.16413 8.37297 15.28108 15.62146 16.08496 Beta virt. eigenvalues -- 16.98463 17.25268 17.77988 18.43286 19.57538 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.366179 0.457092 0.012835 -0.009619 -0.077740 -0.032905 2 C 0.457092 6.952328 0.441878 0.459667 -0.473874 0.029670 3 H 0.012835 0.441878 0.384188 -0.006989 -0.007833 -0.023181 4 H -0.009619 0.459667 -0.006989 0.409735 -0.052154 0.011563 5 C -0.077740 -0.473874 -0.007833 -0.052154 5.798000 -0.043580 6 C -0.032905 0.029670 -0.023181 0.011563 -0.043580 5.941596 7 H 0.002926 0.008447 -0.019219 0.004734 -0.048536 0.358522 8 H -0.034361 -0.136653 -0.001436 -0.003146 -0.073107 0.501417 9 C 0.009473 0.010436 0.008872 -0.004767 0.234353 -0.367555 10 H -0.000758 -0.001527 0.000028 0.000060 -0.040618 -0.014623 11 C -0.000723 0.002076 0.000185 0.001095 0.008524 0.031146 12 H 0.000070 0.002765 0.000054 0.000269 -0.003713 -0.002940 13 H -0.000204 -0.000352 0.000051 0.000227 -0.005431 -0.005947 14 H 0.000204 0.000919 0.000112 -0.000017 0.002352 0.000075 15 C 0.007269 -0.156954 -0.011461 -0.034147 -0.670674 -0.049386 16 H -0.002778 -0.028867 -0.003063 -0.001119 -0.064319 -0.000874 17 H 0.003235 0.022214 0.003265 -0.003233 -0.076787 -0.057398 18 H -0.000669 -0.046781 -0.004902 -0.013312 -0.085747 0.005304 19 O -0.001456 0.040001 -0.004145 -0.002307 -0.469026 0.090558 20 O 0.015464 -0.008497 -0.004679 -0.000356 -0.088043 -0.071910 21 H -0.000810 -0.015975 -0.000516 0.002004 0.019374 0.019205 7 8 9 10 11 12 1 H 0.002926 -0.034361 0.009473 -0.000758 -0.000723 0.000070 2 C 0.008447 -0.136653 0.010436 -0.001527 0.002076 0.002765 3 H -0.019219 -0.001436 0.008872 0.000028 0.000185 0.000054 4 H 0.004734 -0.003146 -0.004767 0.000060 0.001095 0.000269 5 C -0.048536 -0.073107 0.234353 -0.040618 0.008524 -0.003713 6 C 0.358522 0.501417 -0.367555 -0.014623 0.031146 -0.002940 7 H 0.775175 -0.139907 -0.274310 -0.025905 0.018093 -0.000274 8 H -0.139907 0.673059 -0.135622 0.025861 -0.002862 -0.002448 9 C -0.274310 -0.135622 7.233942 0.280705 -0.167407 0.012377 10 H -0.025905 0.025861 0.280705 0.515253 -0.048228 0.004855 11 C 0.018093 -0.002862 -0.167407 -0.048228 5.794324 0.360184 12 H -0.000274 -0.002448 0.012377 0.004855 0.360184 0.334077 13 H -0.002707 0.003852 0.036312 0.005840 0.331754 0.014602 14 H 0.006651 -0.006340 -0.123666 -0.024004 0.495098 -0.012290 15 C 0.032809 0.024387 -0.046449 0.010319 0.003820 -0.000415 16 H 0.003341 0.010421 -0.017560 0.000429 0.001541 0.000034 17 H -0.005533 -0.008104 0.004625 0.000875 -0.001486 -0.000291 18 H 0.005641 0.000996 0.003785 0.000005 -0.000433 -0.000185 19 O -0.019263 0.054921 -0.010363 0.017103 -0.005851 0.001635 20 O 0.030911 -0.069695 0.010751 -0.003788 0.003341 0.000741 21 H -0.002334 0.009505 -0.002436 -0.000046 -0.000101 -0.000399 13 14 15 16 17 18 1 H -0.000204 0.000204 0.007269 -0.002778 0.003235 -0.000669 2 C -0.000352 0.000919 -0.156954 -0.028867 0.022214 -0.046781 3 H 0.000051 0.000112 -0.011461 -0.003063 0.003265 -0.004902 4 H 0.000227 -0.000017 -0.034147 -0.001119 -0.003233 -0.013312 5 C -0.005431 0.002352 -0.670674 -0.064319 -0.076787 -0.085747 6 C -0.005947 0.000075 -0.049386 -0.000874 -0.057398 0.005304 7 H -0.002707 0.006651 0.032809 0.003341 -0.005533 0.005641 8 H 0.003852 -0.006340 0.024387 0.010421 -0.008104 0.000996 9 C 0.036312 -0.123666 -0.046449 -0.017560 0.004625 0.003785 10 H 0.005840 -0.024004 0.010319 0.000429 0.000875 0.000005 11 C 0.331754 0.495098 0.003820 0.001541 -0.001486 -0.000433 12 H 0.014602 -0.012290 -0.000415 0.000034 -0.000291 -0.000185 13 H 0.354039 -0.030899 0.000165 0.000123 0.000975 -0.000551 14 H -0.030899 0.466293 0.000789 -0.000008 0.000137 0.000207 15 C 0.000165 0.000789 6.764494 0.444421 0.414543 0.471100 16 H 0.000123 -0.000008 0.444421 0.373831 -0.015002 0.004389 17 H 0.000975 0.000137 0.414543 -0.015002 0.397273 0.001152 18 H -0.000551 0.000207 0.471100 0.004389 0.001152 0.393165 19 O 0.013442 -0.008273 0.073798 -0.001513 0.030164 0.023570 20 O -0.002601 0.007170 0.025983 0.002203 -0.004190 0.001798 21 H -0.000453 -0.000305 -0.003874 0.000285 -0.000847 -0.000953 19 20 21 1 H -0.001456 0.015464 -0.000810 2 C 0.040001 -0.008497 -0.015975 3 H -0.004145 -0.004679 -0.000516 4 H -0.002307 -0.000356 0.002004 5 C -0.469026 -0.088043 0.019374 6 C 0.090558 -0.071910 0.019205 7 H -0.019263 0.030911 -0.002334 8 H 0.054921 -0.069695 0.009505 9 C -0.010363 0.010751 -0.002436 10 H 0.017103 -0.003788 -0.000046 11 C -0.005851 0.003341 -0.000101 12 H 0.001635 0.000741 -0.000399 13 H 0.013442 -0.002601 -0.000453 14 H -0.008273 0.007170 -0.000305 15 C 0.073798 0.025983 -0.003874 16 H -0.001513 0.002203 0.000285 17 H 0.030164 -0.004190 -0.000847 18 H 0.023570 0.001798 -0.000953 19 O 8.946814 -0.150221 0.021149 20 O -0.150221 8.521406 0.109035 21 H 0.021149 0.109035 0.703589 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000062 0.000827 -0.000433 0.001322 -0.004219 0.000069 2 C 0.000827 0.021514 0.003584 -0.005163 -0.009832 -0.011057 3 H -0.000433 0.003584 0.000003 0.001532 -0.005841 -0.002650 4 H 0.001322 -0.005163 0.001532 -0.007273 0.008908 0.000041 5 C -0.004219 -0.009832 -0.005841 0.008908 0.084278 0.024367 6 C 0.000069 -0.011057 -0.002650 0.000041 0.024367 0.040078 7 H 0.001611 -0.002455 0.000038 -0.000857 0.010703 0.023092 8 H -0.000655 -0.000168 -0.000613 0.000531 -0.002343 0.021166 9 C 0.000136 0.006920 0.002912 -0.000382 -0.073509 -0.198728 10 H -0.000047 -0.000350 0.000098 -0.000105 0.000381 0.006722 11 C 0.000093 -0.001707 -0.000261 -0.000202 0.002925 0.051755 12 H 0.000026 0.000196 0.000053 -0.000021 0.000828 -0.000787 13 H -0.000003 0.000451 0.000011 0.000033 -0.000359 -0.007021 14 H 0.000025 -0.000227 -0.000034 -0.000020 0.000458 0.009313 15 C 0.000028 0.003286 0.000311 0.000779 -0.015371 0.005003 16 H 0.000082 0.000621 0.000143 -0.000307 -0.002969 0.000909 17 H 0.000158 0.001113 0.000751 -0.000733 -0.000165 -0.008096 18 H -0.000362 -0.002245 -0.001277 0.002175 0.004779 0.003606 19 O -0.000293 0.002071 0.000026 -0.000165 -0.007923 0.003791 20 O 0.000475 -0.000369 0.000066 -0.000399 0.000204 -0.000518 21 H -0.000056 0.000041 -0.000008 0.000127 -0.000377 -0.000021 7 8 9 10 11 12 1 H 0.001611 -0.000655 0.000136 -0.000047 0.000093 0.000026 2 C -0.002455 -0.000168 0.006920 -0.000350 -0.001707 0.000196 3 H 0.000038 -0.000613 0.002912 0.000098 -0.000261 0.000053 4 H -0.000857 0.000531 -0.000382 -0.000105 -0.000202 -0.000021 5 C 0.010703 -0.002343 -0.073509 0.000381 0.002925 0.000828 6 C 0.023092 0.021166 -0.198728 0.006722 0.051755 -0.000787 7 H 0.006981 0.000144 -0.025768 0.000035 0.006734 -0.000521 8 H 0.000144 0.013909 -0.024727 0.001283 0.001183 -0.001051 9 C -0.025768 -0.024727 1.568814 -0.024891 -0.149242 -0.000990 10 H 0.000035 0.001283 -0.024891 -0.074404 0.001564 -0.000549 11 C 0.006734 0.001183 -0.149242 0.001564 -0.001106 0.005638 12 H -0.000521 -0.001051 -0.000990 -0.000549 0.005638 0.004999 13 H -0.000285 0.000398 0.000775 0.000828 0.009900 0.001690 14 H 0.000495 -0.000147 -0.022677 -0.001099 0.017426 0.000932 15 C -0.000700 -0.000489 0.008086 0.000484 -0.000225 0.000022 16 H -0.000624 0.000155 -0.002405 0.000157 0.000082 -0.000014 17 H -0.001807 -0.000498 0.001026 -0.001064 -0.000575 0.000236 18 H 0.001852 0.000129 0.002219 -0.000340 0.000051 -0.000054 19 O 0.000914 -0.000460 -0.000304 -0.000447 0.000172 0.000146 20 O -0.000349 -0.000990 0.000803 0.000083 -0.000174 -0.000302 21 H 0.000022 0.000102 0.000270 0.000008 -0.000056 0.000040 13 14 15 16 17 18 1 H -0.000003 0.000025 0.000028 0.000082 0.000158 -0.000362 2 C 0.000451 -0.000227 0.003286 0.000621 0.001113 -0.002245 3 H 0.000011 -0.000034 0.000311 0.000143 0.000751 -0.001277 4 H 0.000033 -0.000020 0.000779 -0.000307 -0.000733 0.002175 5 C -0.000359 0.000458 -0.015371 -0.002969 -0.000165 0.004779 6 C -0.007021 0.009313 0.005003 0.000909 -0.008096 0.003606 7 H -0.000285 0.000495 -0.000700 -0.000624 -0.001807 0.001852 8 H 0.000398 -0.000147 -0.000489 0.000155 -0.000498 0.000129 9 C 0.000775 -0.022677 0.008086 -0.002405 0.001026 0.002219 10 H 0.000828 -0.001099 0.000484 0.000157 -0.001064 -0.000340 11 C 0.009900 0.017426 -0.000225 0.000082 -0.000575 0.000051 12 H 0.001690 0.000932 0.000022 -0.000014 0.000236 -0.000054 13 H 0.046768 -0.007236 0.000121 -0.000078 0.000550 -0.000042 14 H -0.007236 0.014959 -0.000372 0.000057 -0.000368 0.000057 15 C 0.000121 -0.000372 0.022837 0.001271 -0.000197 -0.006758 16 H -0.000078 0.000057 0.001271 0.001294 0.000294 -0.000594 17 H 0.000550 -0.000368 -0.000197 0.000294 0.000676 -0.003626 18 H -0.000042 0.000057 -0.006758 -0.000594 -0.003626 0.002750 19 O 0.000087 0.000239 0.000119 0.000242 0.000965 -0.001448 20 O -0.000485 0.000005 0.000561 0.000047 -0.000190 0.000221 21 H -0.000009 0.000008 -0.000070 -0.000002 0.000002 0.000011 19 20 21 1 H -0.000293 0.000475 -0.000056 2 C 0.002071 -0.000369 0.000041 3 H 0.000026 0.000066 -0.000008 4 H -0.000165 -0.000399 0.000127 5 C -0.007923 0.000204 -0.000377 6 C 0.003791 -0.000518 -0.000021 7 H 0.000914 -0.000349 0.000022 8 H -0.000460 -0.000990 0.000102 9 C -0.000304 0.000803 0.000270 10 H -0.000447 0.000083 0.000008 11 C 0.000172 -0.000174 -0.000056 12 H 0.000146 -0.000302 0.000040 13 H 0.000087 -0.000485 -0.000009 14 H 0.000239 0.000005 0.000008 15 C 0.000119 0.000561 -0.000070 16 H 0.000242 0.000047 -0.000002 17 H 0.000965 -0.000190 0.000002 18 H -0.001448 0.000221 0.000011 19 O -0.001060 0.000300 -0.000222 20 O 0.000300 0.001570 0.000792 21 H -0.000222 0.000792 -0.000625 Mulliken charges and spin densities: 1 2 1 H 0.287274 -0.001153 2 C -1.558014 0.007050 3 H 0.235957 -0.001589 4 H 0.241812 -0.000177 5 C 2.218579 0.014924 6 C -0.318756 -0.038966 7 H 0.290737 0.019256 8 H 0.309261 0.006859 9 C -0.695495 1.068339 10 H 0.298165 -0.091652 11 C -0.824091 -0.056023 12 H 0.291292 0.010517 13 H 0.287763 0.046095 14 H 0.225793 0.011796 15 C -1.300540 0.018725 16 H 0.294085 -0.001639 17 H 0.294413 -0.011546 18 H 0.242421 0.001106 19 O -0.640739 -0.003248 20 O -0.324823 0.001350 21 H 0.144905 -0.000024 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.792972 0.004131 5 C 2.218579 0.014924 6 C 0.281242 -0.012851 9 C -0.397330 0.976687 11 C -0.019242 0.012385 15 C -0.469621 0.006646 19 O -0.640739 -0.003248 20 O -0.179918 0.001327 Electronic spatial extent (au): = 1092.6232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5558 Y= -0.3415 Z= 0.3218 Tot= 1.6250 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3600 YY= -47.3355 ZZ= -52.5035 XY= -2.2823 XZ= -0.4785 YZ= 0.1516 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3730 YY= 2.3975 ZZ= -2.7705 XY= -2.2823 XZ= -0.4785 YZ= 0.1516 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.7594 YYY= 23.3551 ZZZ= -3.4028 XYY= -12.4058 XXY= 8.4774 XXZ= -5.2999 XZZ= -3.0977 YZZ= 3.9820 YYZ= -3.1446 XYZ= 3.2355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -810.6768 YYYY= -365.7399 ZZZZ= -243.6905 XXXY= -11.4226 XXXZ= 0.6334 YYYX= -33.8462 YYYZ= -13.5966 ZZZX= -0.5694 ZZZY= -0.0926 XXYY= -194.1210 XXZZ= -179.5406 YYZZ= -108.4882 XXYZ= 0.8844 YYXZ= 1.7016 ZZXY= 2.0235 N-N= 4.154160013188D+02 E-N=-1.733395972263D+03 KE= 3.841620284411D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00004 0.18900 0.06744 0.06304 2 C(13) -0.00067 -0.75459 -0.26926 -0.25170 3 H(1) -0.00006 -0.26543 -0.09471 -0.08854 4 H(1) 0.00058 2.61359 0.93259 0.87180 5 C(13) 0.05842 65.67292 23.43373 21.90613 6 C(13) -0.02780 -31.25552 -11.15274 -10.42572 7 H(1) 0.00728 32.53884 11.61067 10.85379 8 H(1) 0.00611 27.30036 9.74145 9.10642 9 C(13) 0.03952 44.42749 15.85283 14.81941 10 H(1) -0.01343 -60.04473 -21.42545 -20.02877 11 C(13) -0.02736 -30.75307 -10.97346 -10.25812 12 H(1) 0.00947 42.32768 15.10357 14.11899 13 H(1) 0.02980 133.22001 47.53621 44.43741 14 H(1) 0.00530 23.69797 8.45602 7.90479 15 C(13) 0.00096 1.08064 0.38560 0.36046 16 H(1) 0.00006 0.26488 0.09452 0.08836 17 H(1) 0.00006 0.28707 0.10243 0.09576 18 H(1) -0.00008 -0.36264 -0.12940 -0.12097 19 O(17) 0.00050 -0.30164 -0.10763 -0.10062 20 O(17) -0.00028 0.17162 0.06124 0.05725 21 H(1) 0.00001 0.06175 0.02203 0.02060 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002322 -0.001275 -0.001047 2 Atom 0.007774 -0.005322 -0.002452 3 Atom 0.003465 -0.002077 -0.001388 4 Atom 0.003076 -0.001889 -0.001187 5 Atom 0.048353 -0.040214 -0.008139 6 Atom 0.012205 -0.007590 -0.004615 7 Atom 0.008768 -0.008201 -0.000567 8 Atom 0.002113 -0.001757 -0.000356 9 Atom -0.209782 -0.525366 0.735148 10 Atom -0.050896 0.053179 -0.002282 11 Atom -0.004752 0.000012 0.004739 12 Atom -0.003475 0.012716 -0.009241 13 Atom -0.005453 0.003750 0.001703 14 Atom 0.010958 -0.005722 -0.005236 15 Atom 0.009504 -0.007311 -0.002194 16 Atom 0.003351 -0.000185 -0.003165 17 Atom 0.004403 -0.006511 0.002108 18 Atom 0.002690 -0.002516 -0.000173 19 Atom 0.005779 0.001178 -0.006957 20 Atom -0.002961 0.000883 0.002077 21 Atom 0.000182 0.001552 -0.001734 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002193 -0.001763 0.001288 2 Atom -0.001959 -0.005831 0.000823 3 Atom 0.000338 -0.001873 -0.000617 4 Atom -0.001207 0.000054 -0.000128 5 Atom -0.023735 0.056690 -0.012744 6 Atom -0.005135 -0.007224 0.000978 7 Atom 0.005333 -0.011551 -0.002706 8 Atom -0.009156 -0.009728 0.006672 9 Atom -0.096123 0.668593 -0.181181 10 Atom -0.033359 0.021791 0.031241 11 Atom 0.008088 0.003686 -0.011962 12 Atom 0.008735 0.001029 0.002193 13 Atom 0.005755 -0.002583 -0.011499 14 Atom 0.008454 -0.006976 -0.002154 15 Atom 0.001116 0.000438 0.002482 16 Atom 0.004296 0.001645 0.001112 17 Atom 0.003927 0.008449 0.004537 18 Atom 0.000615 0.002869 0.000884 19 Atom -0.012659 0.005207 -0.004282 20 Atom -0.002721 0.002475 0.003870 21 Atom -0.002440 0.000371 -0.000550 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.359 -0.485 -0.453 0.2059 0.8488 -0.4871 1 H(1) Bbb -0.0017 -0.901 -0.321 -0.300 0.5238 0.3248 0.7875 Bcc 0.0042 2.260 0.806 0.754 0.8266 -0.4173 -0.3777 Baa -0.0056 -0.753 -0.269 -0.251 0.1652 0.9851 0.0482 2 C(13) Bbb -0.0051 -0.683 -0.244 -0.228 0.3963 -0.1111 0.9114 Bcc 0.0107 1.436 0.512 0.479 0.9032 -0.1314 -0.4087 Baa -0.0025 -1.360 -0.485 -0.454 0.1622 0.7389 0.6540 3 H(1) Bbb -0.0016 -0.853 -0.304 -0.284 0.2969 -0.6686 0.6818 Bcc 0.0041 2.213 0.790 0.738 0.9410 0.0836 -0.3278 Baa -0.0022 -1.163 -0.415 -0.388 0.2214 0.9686 0.1129 4 H(1) Bbb -0.0012 -0.627 -0.224 -0.209 -0.0426 -0.1061 0.9934 Bcc 0.0034 1.790 0.639 0.597 0.9743 -0.2247 0.0178 Baa -0.0466 -6.252 -2.231 -2.085 0.3839 0.8819 -0.2737 5 C(13) Bbb -0.0424 -5.696 -2.033 -1.900 -0.3968 0.4252 0.8135 Bcc 0.0890 11.948 4.263 3.985 0.8338 -0.2037 0.5131 Baa -0.0091 -1.223 -0.436 -0.408 0.3253 0.8861 0.3301 6 C(13) Bbb -0.0069 -0.926 -0.330 -0.309 0.2236 -0.4113 0.8836 Bcc 0.0160 2.148 0.767 0.717 0.9188 -0.2137 -0.3320 Baa -0.0099 -5.276 -1.883 -1.760 -0.4023 0.8829 -0.2422 7 H(1) Bbb -0.0080 -4.279 -1.527 -1.427 0.4231 0.4139 0.8060 Bcc 0.0179 9.555 3.410 3.187 0.8119 0.2218 -0.5401 Baa -0.0096 -5.131 -1.831 -1.712 0.7474 0.5257 0.4064 8 H(1) Bbb -0.0077 -4.130 -1.474 -1.377 0.0842 -0.6816 0.7268 Bcc 0.0174 9.261 3.304 3.089 0.6591 -0.5090 -0.5537 Baa -0.5567 -74.708 -26.658 -24.920 0.8544 0.3378 -0.3948 9 C(13) Bbb -0.5504 -73.858 -26.354 -24.636 -0.2484 0.9329 0.2607 Bcc 1.1071 148.566 53.012 49.556 0.4564 -0.1246 0.8810 Baa -0.0738 -39.360 -14.045 -13.129 0.8561 0.3240 -0.4026 10 H(1) Bbb 0.0023 1.243 0.444 0.415 0.4798 -0.2088 0.8522 Bcc 0.0714 38.117 13.601 12.714 -0.1921 0.9227 0.3342 Baa -0.0163 -2.187 -0.781 -0.730 -0.6019 0.6444 0.4718 11 C(13) Bbb 0.0014 0.190 0.068 0.063 0.7869 0.3780 0.4877 Bcc 0.0149 1.997 0.713 0.666 -0.1359 -0.6648 0.7345 Baa -0.0095 -5.052 -1.803 -1.685 -0.0644 -0.0730 0.9952 12 H(1) Bbb -0.0073 -3.888 -1.387 -1.297 0.9148 -0.4027 0.0297 Bcc 0.0168 8.940 3.190 2.982 0.3987 0.9124 0.0928 Baa -0.0101 -5.371 -1.916 -1.791 -0.5288 0.6622 0.5309 13 H(1) Bbb -0.0059 -3.144 -1.122 -1.049 0.8043 0.1911 0.5627 Bcc 0.0160 8.515 3.038 2.840 0.2712 0.7246 -0.6336 Baa -0.0095 -5.068 -1.808 -1.690 -0.4533 0.8313 -0.3217 14 H(1) Bbb -0.0074 -3.940 -1.406 -1.314 0.1442 0.4246 0.8938 Bcc 0.0169 9.008 3.214 3.005 0.8796 0.3587 -0.3124 Baa -0.0084 -1.122 -0.400 -0.374 -0.0489 0.9278 -0.3700 15 C(13) Bbb -0.0013 -0.168 -0.060 -0.056 -0.0758 0.3659 0.9276 Bcc 0.0096 1.290 0.460 0.430 0.9959 0.0733 0.0524 Baa -0.0036 -1.904 -0.679 -0.635 -0.1556 -0.1246 0.9799 16 H(1) Bbb -0.0031 -1.634 -0.583 -0.545 -0.5594 0.8288 0.0165 Bcc 0.0066 3.538 1.262 1.180 0.8142 0.5456 0.1986 Baa -0.0085 -4.520 -1.613 -1.508 -0.0461 0.9309 -0.3624 17 H(1) Bbb -0.0051 -2.707 -0.966 -0.903 0.6989 -0.2291 -0.6775 Bcc 0.0135 7.227 2.579 2.411 0.7137 0.2845 0.6400 Baa -0.0029 -1.522 -0.543 -0.508 0.1203 0.8972 -0.4248 18 H(1) Bbb -0.0017 -0.933 -0.333 -0.311 -0.5330 0.4194 0.7349 Bcc 0.0046 2.455 0.876 0.819 0.8375 0.1380 0.5287 Baa -0.0094 0.680 0.242 0.227 0.6537 0.7531 -0.0738 19 O(17) Bbb -0.0088 0.634 0.226 0.212 -0.1496 0.2242 0.9630 Bcc 0.0182 -1.314 -0.469 -0.438 0.7418 -0.6185 0.2593 Baa -0.0064 0.462 0.165 0.154 0.7319 0.5129 -0.4486 20 O(17) Bbb 0.0010 -0.071 -0.025 -0.024 0.6812 -0.5664 0.4639 Bcc 0.0054 -0.391 -0.139 -0.130 0.0162 0.6451 0.7639 Baa -0.0018 -0.975 -0.348 -0.325 0.1036 0.2323 0.9671 21 H(1) Bbb -0.0017 -0.885 -0.316 -0.295 0.7944 0.5658 -0.2210 Bcc 0.0035 1.860 0.664 0.620 -0.5986 0.7911 -0.1259 --------------------------------------------------------------------------------- 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 0.000216071 -0.002665410 -0.002650601 2 6 0.000746947 -0.000309144 -0.000450164 3 1 0.001543530 0.002841611 -0.002245382 4 1 0.003410949 -0.000862432 0.001976965 5 6 0.001537043 0.003392529 -0.003116488 6 6 -0.001008693 0.000201426 -0.000852621 7 1 0.000955612 0.002909576 -0.002545147 8 1 -0.000256940 -0.002516691 -0.002348740 9 6 -0.001407125 0.001109304 -0.001457499 10 1 -0.001069641 0.003730474 0.001184537 11 6 -0.000467805 -0.000037800 0.000297918 12 1 -0.000614866 -0.003135398 -0.002325552 13 1 0.000310241 -0.002199836 0.003514078 14 1 -0.004173561 0.001057423 0.000604898 15 6 0.000218309 0.000428047 0.001534731 16 1 0.000741965 0.003582841 -0.001353496 17 1 -0.002392840 0.000743413 0.002452894 18 1 0.002924371 -0.000209562 0.002521017 19 8 0.001191926 0.007236578 0.014280279 20 8 -0.010960380 -0.007989479 -0.012951658 21 1 0.008554887 -0.007307471 0.003930033 ------------------------------------------------------------------- Cartesian Forces: Max 0.014280279 RMS 0.003924641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017875103 RMS 0.003286894 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 0.00332 0.00334 0.00482 0.00830 Eigenvalues --- 0.00854 0.00880 0.01016 0.03757 0.04115 Eigenvalues --- 0.05448 0.05511 0.05534 0.05625 0.05680 Eigenvalues --- 0.05711 0.06914 0.07101 0.07211 0.09869 Eigenvalues --- 0.13216 0.15814 0.15827 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16859 0.22032 Eigenvalues --- 0.22040 0.25000 0.26735 0.29168 0.29180 Eigenvalues --- 0.32892 0.33082 0.33253 0.33703 0.33831 Eigenvalues --- 0.33906 0.34017 0.34052 0.34121 0.34140 Eigenvalues --- 0.34210 0.34307 0.34358 0.34969 0.36788 Eigenvalues --- 0.38102 0.52640 RFO step: Lambda=-3.25889296D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04819500 RMS(Int)= 0.00127732 Iteration 2 RMS(Cart)= 0.00114283 RMS(Int)= 0.00002049 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00002048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06816 -0.00370 0.00000 -0.01068 -0.01068 2.05747 R2 2.07126 -0.00387 0.00000 -0.01122 -0.01122 2.06004 R3 2.07242 -0.00399 0.00000 -0.01161 -0.01161 2.06081 R4 2.89654 -0.00687 0.00000 -0.02331 -0.02331 2.87323 R5 2.94990 -0.00857 0.00000 -0.03167 -0.03167 2.91823 R6 2.89628 -0.00696 0.00000 -0.02360 -0.02360 2.87268 R7 2.74216 -0.00966 0.00000 -0.02513 -0.02513 2.71703 R8 2.07834 -0.00397 0.00000 -0.01165 -0.01165 2.06669 R9 2.07489 -0.00344 0.00000 -0.01004 -0.01004 2.06485 R10 2.82542 -0.00743 0.00000 -0.02238 -0.02238 2.80304 R11 2.05725 -0.00405 0.00000 -0.01148 -0.01148 2.04577 R12 2.82207 -0.00681 0.00000 -0.02038 -0.02038 2.80169 R13 2.07616 -0.00389 0.00000 -0.01139 -0.01139 2.06476 R14 2.08609 -0.00404 0.00000 -0.01203 -0.01203 2.07406 R15 2.07302 -0.00433 0.00000 -0.01261 -0.01261 2.06041 R16 2.07094 -0.00386 0.00000 -0.01120 -0.01120 2.05974 R17 2.06730 -0.00343 0.00000 -0.00989 -0.00989 2.05741 R18 2.06977 -0.00382 0.00000 -0.01107 -0.01107 2.05870 R19 2.76168 -0.01788 0.00000 -0.04816 -0.04816 2.71351 R20 1.83992 -0.01190 0.00000 -0.02246 -0.02246 1.81745 A1 1.88488 0.00075 0.00000 0.00434 0.00433 1.88921 A2 1.89870 0.00064 0.00000 0.00386 0.00385 1.90255 A3 1.94018 -0.00071 0.00000 -0.00454 -0.00455 1.93563 A4 1.88634 0.00070 0.00000 0.00464 0.00464 1.89098 A5 1.92566 -0.00078 0.00000 -0.00476 -0.00477 1.92089 A6 1.92667 -0.00052 0.00000 -0.00303 -0.00303 1.92364 A7 1.93046 0.00008 0.00000 -0.00150 -0.00150 1.92897 A8 1.93916 0.00042 0.00000 0.00368 0.00366 1.94282 A9 1.92868 -0.00008 0.00000 0.00179 0.00177 1.93045 A10 1.95753 -0.00067 0.00000 -0.00580 -0.00580 1.95173 A11 1.92917 -0.00014 0.00000 -0.00274 -0.00273 1.92644 A12 1.77373 0.00041 0.00000 0.00509 0.00507 1.77881 A13 1.85449 0.00120 0.00000 0.00569 0.00571 1.86019 A14 1.86480 0.00088 0.00000 0.00068 0.00063 1.86543 A15 2.03265 -0.00388 0.00000 -0.01935 -0.01937 2.01328 A16 1.86602 -0.00026 0.00000 0.00627 0.00624 1.87226 A17 1.91978 0.00113 0.00000 0.00577 0.00578 1.92556 A18 1.91808 0.00115 0.00000 0.00281 0.00274 1.92082 A19 2.06690 0.00100 0.00000 0.00297 0.00289 2.06978 A20 2.13745 -0.00243 0.00000 -0.01161 -0.01170 2.12575 A21 2.06716 0.00136 0.00000 0.00520 0.00511 2.07227 A22 1.94546 -0.00066 0.00000 -0.00415 -0.00417 1.94129 A23 1.95270 -0.00125 0.00000 -0.00835 -0.00836 1.94434 A24 1.94842 -0.00006 0.00000 0.00049 0.00049 1.94891 A25 1.84732 0.00072 0.00000 0.00285 0.00283 1.85015 A26 1.89193 0.00062 0.00000 0.00509 0.00509 1.89702 A27 1.87331 0.00075 0.00000 0.00483 0.00483 1.87814 A28 1.91341 -0.00054 0.00000 -0.00346 -0.00347 1.90995 A29 1.93634 -0.00079 0.00000 -0.00512 -0.00513 1.93121 A30 1.93197 -0.00051 0.00000 -0.00268 -0.00268 1.92929 A31 1.89284 0.00057 0.00000 0.00257 0.00255 1.89540 A32 1.89226 0.00060 0.00000 0.00428 0.00428 1.89655 A33 1.89600 0.00073 0.00000 0.00479 0.00478 1.90078 A34 1.90994 -0.00312 0.00000 -0.01232 -0.01232 1.89763 A35 1.74490 -0.00076 0.00000 -0.00465 -0.00465 1.74025 D1 0.97738 0.00009 0.00000 -0.00084 -0.00084 0.97654 D2 -3.11990 -0.00042 0.00000 -0.00679 -0.00679 -3.12668 D3 -1.16470 0.00027 0.00000 0.00244 0.00244 -1.16226 D4 -1.11328 0.00013 0.00000 -0.00020 -0.00020 -1.11349 D5 1.07263 -0.00038 0.00000 -0.00615 -0.00616 1.06647 D6 3.02783 0.00031 0.00000 0.00308 0.00308 3.03090 D7 3.08608 0.00008 0.00000 -0.00102 -0.00102 3.08506 D8 -1.01119 -0.00043 0.00000 -0.00697 -0.00697 -1.01816 D9 0.94401 0.00026 0.00000 0.00226 0.00226 0.94627 D10 0.98704 0.00038 0.00000 0.00702 0.00703 0.99407 D11 -1.00066 -0.00027 0.00000 -0.00304 -0.00302 -1.00369 D12 3.13183 0.00020 0.00000 0.00604 0.00603 3.13786 D13 -1.18845 0.00027 0.00000 0.00763 0.00763 -1.18081 D14 3.10703 -0.00038 0.00000 -0.00243 -0.00242 3.10461 D15 0.95634 0.00009 0.00000 0.00665 0.00663 0.96297 D16 3.12883 0.00024 0.00000 0.00638 0.00638 3.13521 D17 1.14112 -0.00042 0.00000 -0.00368 -0.00367 1.13745 D18 -1.00957 0.00006 0.00000 0.00540 0.00538 -1.00419 D19 -1.13713 0.00007 0.00000 0.00469 0.00470 -1.13243 D20 3.05589 0.00021 0.00000 0.00696 0.00696 3.06285 D21 0.94958 0.00016 0.00000 0.00612 0.00613 0.95571 D22 1.03354 0.00000 0.00000 0.00118 0.00118 1.03472 D23 -1.05663 0.00013 0.00000 0.00344 0.00344 -1.05319 D24 3.12025 0.00008 0.00000 0.00261 0.00261 3.12286 D25 3.09414 -0.00024 0.00000 -0.00174 -0.00174 3.09240 D26 1.00398 -0.00010 0.00000 0.00053 0.00052 1.00449 D27 -1.10233 -0.00015 0.00000 -0.00031 -0.00032 -1.10265 D28 1.08557 0.00003 0.00000 0.01641 0.01641 1.10198 D29 -1.05726 0.00007 0.00000 0.01897 0.01897 -1.03829 D30 -3.13815 0.00069 0.00000 0.02413 0.02414 -3.11401 D31 -1.48400 -0.00018 0.00000 -0.00622 -0.00622 -1.49022 D32 1.49127 -0.00046 0.00000 -0.02993 -0.02991 1.46136 D33 0.62644 -0.00048 0.00000 -0.00801 -0.00804 0.61841 D34 -2.68147 -0.00077 0.00000 -0.03172 -0.03172 -2.71320 D35 2.67635 0.00057 0.00000 0.00476 0.00476 2.68111 D36 -0.63157 0.00028 0.00000 -0.01894 -0.01893 -0.65050 D37 0.68568 -0.00005 0.00000 0.00999 0.01001 0.69569 D38 -1.37903 0.00031 0.00000 0.01469 0.01468 -1.36435 D39 2.80433 0.00025 0.00000 0.01395 0.01395 2.81828 D40 -2.62226 -0.00037 0.00000 -0.01393 -0.01392 -2.63618 D41 1.59622 -0.00001 0.00000 -0.00923 -0.00925 1.58697 D42 -0.50361 -0.00007 0.00000 -0.00997 -0.00997 -0.51358 D43 -2.05830 0.00103 0.00000 0.12782 0.12782 -1.93048 Item Value Threshold Converged? Maximum Force 0.017875 0.000450 NO RMS Force 0.003287 0.000300 NO Maximum Displacement 0.197105 0.001800 NO RMS Displacement 0.048504 0.001200 NO Predicted change in Energy=-1.679233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.908715 0.742134 1.499955 2 6 0 -2.039567 -0.072700 0.789788 3 1 0 -2.315795 -0.968833 1.345683 4 1 0 -2.856197 0.175468 0.110971 5 6 0 -0.760690 -0.319179 0.005259 6 6 0 0.418680 -0.591666 0.964206 7 1 0 0.127249 -1.445267 1.582664 8 1 0 0.497648 0.275393 1.624433 9 6 0 1.723383 -0.852121 0.308384 10 1 0 1.950167 -1.861218 -0.011395 11 6 0 2.610816 0.251211 -0.131153 12 1 0 2.621321 1.064851 0.598033 13 1 0 2.263046 0.693750 -1.073396 14 1 0 3.633905 -0.092480 -0.285960 15 6 0 -0.939311 -1.441692 -1.004166 16 1 0 -1.122742 -2.377796 -0.476820 17 1 0 -0.044388 -1.556055 -1.613575 18 1 0 -1.787198 -1.237366 -1.656982 19 8 0 -0.465256 0.801317 -0.845890 20 8 0 -0.229642 1.955002 -0.024068 21 1 0 -1.012699 2.470193 -0.239415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088767 0.000000 3 H 1.765480 1.090126 0.000000 4 H 1.774291 1.090534 1.768042 0.000000 5 C 2.162975 1.520448 2.153401 2.155691 0.000000 6 C 2.735474 2.518477 2.786598 3.470061 1.544261 7 H 2.989433 2.684713 2.500322 3.700488 2.131834 8 H 2.454369 2.693559 3.088893 3.680874 2.135101 9 C 4.141694 3.872859 4.171878 4.697602 2.558619 10 H 4.894138 4.445072 4.564695 5.221513 3.118799 11 C 4.829874 4.751748 5.285929 5.472897 3.422135 12 H 4.630210 4.801528 5.391657 5.570588 3.702016 13 H 4.901844 4.750934 5.438925 5.279962 3.366378 14 H 5.882748 5.774592 6.231307 6.507748 4.410065 15 C 3.461136 2.510572 2.764072 2.744666 1.520157 16 H 3.776156 2.785378 2.594238 3.141580 2.145084 17 H 4.295515 3.457923 3.776417 3.725386 2.159531 18 H 3.728195 2.721547 3.060641 2.502902 2.158664 19 O 2.755008 2.432654 3.370596 2.650259 1.437793 20 O 2.571572 2.837210 3.844094 3.175495 2.335545 21 H 2.610449 2.929167 4.004684 2.964291 2.811400 6 7 8 9 10 6 C 0.000000 7 H 1.093644 0.000000 8 H 1.092670 1.760572 0.000000 9 C 1.483304 2.126795 2.122663 0.000000 10 H 2.215629 2.457045 3.057916 1.082574 0.000000 11 C 2.591470 3.461693 2.747389 1.482590 2.216565 12 H 2.780245 3.672954 2.487314 2.136579 3.063288 13 H 3.034106 4.023889 3.251143 2.142491 2.784529 14 H 3.485653 4.197431 3.690670 2.140186 2.457396 15 C 2.537946 2.798080 3.452935 3.026601 3.083938 16 H 2.764561 2.583323 3.752378 3.323350 3.150594 17 H 2.790955 3.202761 3.759348 2.704526 2.576500 18 H 3.486180 3.768771 4.275119 4.041689 4.130985 19 O 2.449121 3.360964 2.703012 2.975961 3.690493 20 O 2.807584 3.777670 2.463248 3.435807 4.394914 21 H 3.587831 4.466574 3.251495 4.338663 5.252779 11 12 13 14 15 11 C 0.000000 12 H 1.092626 0.000000 13 H 1.097546 1.749215 0.000000 14 H 1.090321 1.773749 1.765636 0.000000 15 C 4.028830 4.639817 3.849674 4.821877 0.000000 16 H 4.579369 5.198571 4.610191 5.280605 1.089969 17 H 3.537498 4.343543 3.267670 4.175459 1.088735 18 H 4.887386 5.460800 4.524848 5.707786 1.089417 19 O 3.205571 3.417795 2.739883 4.232672 2.298014 20 O 3.313997 3.050799 2.984182 4.380385 3.605794 21 H 4.250349 3.985274 3.818610 5.306637 3.986612 16 17 18 19 20 16 H 0.000000 17 H 1.769270 0.000000 18 H 1.770555 1.772239 0.000000 19 O 3.267302 2.514691 2.561568 0.000000 20 O 4.446994 3.858545 3.909424 1.435930 0.000000 21 H 4.855046 4.363097 4.044174 1.858132 0.961755 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.919290 0.777496 1.480651 2 6 0 -2.053696 -0.042335 0.776928 3 1 0 -2.342086 -0.930748 1.339003 4 1 0 -2.863655 0.207677 0.090834 5 6 0 -0.772461 -0.308204 0.002644 6 6 0 0.398244 -0.583554 0.971341 7 1 0 0.094680 -1.428734 1.595503 8 1 0 0.481589 0.288556 1.624338 9 6 0 1.704372 -0.862500 0.326042 10 1 0 1.923268 -1.876564 0.016648 11 6 0 2.605230 0.228202 -0.117687 12 1 0 2.619168 1.048177 0.604310 13 1 0 2.267625 0.665668 -1.065977 14 1 0 3.625853 -0.126769 -0.263027 15 6 0 -0.955786 -1.437895 -0.997890 16 1 0 -1.151600 -2.367432 -0.463427 17 1 0 -0.058273 -1.566371 -1.600641 18 1 0 -1.797588 -1.231185 -1.657793 19 8 0 -0.460851 0.801731 -0.856535 20 8 0 -0.219073 1.960364 -0.043511 21 1 0 -0.995719 2.481187 -0.268319 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5796586 1.6642392 1.3315132 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 420.9290875781 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 420.9153015876 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p10-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.004768 0.003995 0.006802 Ang= 1.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795651985 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0060 = 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 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 -0.000181788 -0.000166444 0.000404079 2 6 -0.000864815 -0.000119075 -0.000080790 3 1 -0.000105257 0.000322103 0.000045960 4 1 -0.000337849 -0.000028237 0.000092752 5 6 0.000760150 -0.000133532 -0.003114973 6 6 0.000010257 -0.000547163 0.001296607 7 1 -0.000001800 0.000156121 -0.000061487 8 1 0.000258821 -0.000525192 0.000339138 9 6 0.000931135 -0.000607447 0.000054097 10 1 0.000082444 -0.000078944 0.000155971 11 6 0.000754105 0.000068888 -0.000122863 12 1 -0.000071773 0.000028502 -0.000158156 13 1 0.000023291 0.000081273 0.000028624 14 1 0.000021805 0.000198745 -0.000082069 15 6 -0.000564807 -0.001101422 0.000432997 16 1 -0.000060629 -0.000162865 -0.000349794 17 1 -0.000199041 -0.000040762 -0.000042655 18 1 0.000007743 -0.000178649 -0.000179724 19 8 0.001541763 0.003086212 0.006057686 20 8 -0.003103085 -0.002142401 -0.006329132 21 1 0.001099332 0.001890291 0.001613733 ------------------------------------------------------------------- Cartesian Forces: Max 0.006329132 RMS 0.001426443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007536668 RMS 0.001086763 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= -1.51D-03 DEPred=-1.68D-03 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 5.0454D-01 5.2528D-01 Trust test= 9.01D-01 RLast= 1.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00332 0.00334 0.00503 0.00828 Eigenvalues --- 0.00854 0.00896 0.01031 0.03882 0.04121 Eigenvalues --- 0.05500 0.05556 0.05575 0.05667 0.05719 Eigenvalues --- 0.05727 0.06919 0.07117 0.07277 0.09691 Eigenvalues --- 0.13101 0.15393 0.15754 0.15855 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16290 0.16820 0.21964 Eigenvalues --- 0.22094 0.23688 0.27421 0.29172 0.30216 Eigenvalues --- 0.32765 0.33116 0.33351 0.33740 0.33859 Eigenvalues --- 0.33934 0.34031 0.34074 0.34129 0.34188 Eigenvalues --- 0.34278 0.34334 0.34798 0.35025 0.36108 Eigenvalues --- 0.40742 0.52552 RFO step: Lambda=-4.75723564D-04 EMin= 2.30102504D-03 Quartic linear search produced a step of -0.08186. Iteration 1 RMS(Cart)= 0.01925603 RMS(Int)= 0.00017846 Iteration 2 RMS(Cart)= 0.00024160 RMS(Int)= 0.00000710 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05747 0.00012 0.00087 -0.00218 -0.00130 2.05617 R2 2.06004 -0.00022 0.00092 -0.00320 -0.00228 2.05776 R3 2.06081 0.00019 0.00095 -0.00220 -0.00125 2.05956 R4 2.87323 0.00149 0.00191 -0.00076 0.00115 2.87438 R5 2.91823 0.00265 0.00259 0.00167 0.00426 2.92249 R6 2.87268 0.00128 0.00193 -0.00149 0.00044 2.87312 R7 2.71703 0.00132 0.00206 -0.00269 -0.00063 2.71640 R8 2.06669 -0.00016 0.00095 -0.00315 -0.00219 2.06450 R9 2.06485 -0.00019 0.00082 -0.00287 -0.00205 2.06280 R10 2.80304 0.00164 0.00183 -0.00065 0.00118 2.80422 R11 2.04577 0.00005 0.00094 -0.00256 -0.00162 2.04415 R12 2.80169 0.00081 0.00167 -0.00251 -0.00084 2.80085 R13 2.06476 -0.00009 0.00093 -0.00289 -0.00196 2.06280 R14 2.07406 0.00000 0.00098 -0.00281 -0.00182 2.07224 R15 2.06041 -0.00003 0.00103 -0.00302 -0.00199 2.05842 R16 2.05974 -0.00002 0.00092 -0.00267 -0.00175 2.05799 R17 2.05741 -0.00014 0.00081 -0.00267 -0.00186 2.05555 R18 2.05870 0.00007 0.00091 -0.00240 -0.00149 2.05721 R19 2.71351 -0.00323 0.00394 -0.01928 -0.01534 2.69817 R20 1.81745 -0.00024 0.00184 -0.00565 -0.00382 1.81364 A1 1.88921 -0.00040 -0.00035 -0.00248 -0.00284 1.88637 A2 1.90255 -0.00019 -0.00032 0.00111 0.00080 1.90334 A3 1.93563 0.00034 0.00037 0.00092 0.00129 1.93692 A4 1.89098 -0.00028 -0.00038 -0.00063 -0.00101 1.88997 A5 1.92089 0.00017 0.00039 -0.00083 -0.00044 1.92045 A6 1.92364 0.00033 0.00025 0.00182 0.00206 1.92571 A7 1.92897 0.00016 0.00012 -0.00143 -0.00134 1.92763 A8 1.94282 -0.00035 -0.00030 -0.00596 -0.00627 1.93654 A9 1.93045 -0.00041 -0.00015 -0.00147 -0.00160 1.92885 A10 1.95173 -0.00030 0.00047 -0.00425 -0.00381 1.94792 A11 1.92644 0.00062 0.00022 0.00895 0.00918 1.93562 A12 1.77881 0.00028 -0.00042 0.00475 0.00434 1.78314 A13 1.86019 -0.00049 -0.00047 -0.00167 -0.00213 1.85806 A14 1.86543 0.00006 -0.00005 0.00376 0.00370 1.86913 A15 2.01328 0.00131 0.00159 0.00185 0.00344 2.01671 A16 1.87226 -0.00002 -0.00051 -0.00207 -0.00258 1.86968 A17 1.92556 -0.00039 -0.00047 -0.00180 -0.00228 1.92329 A18 1.92082 -0.00053 -0.00022 -0.00024 -0.00048 1.92034 A19 2.06978 -0.00020 -0.00024 0.00003 -0.00020 2.06958 A20 2.12575 0.00040 0.00096 -0.00095 0.00002 2.12576 A21 2.07227 -0.00019 -0.00042 0.00065 0.00023 2.07251 A22 1.94129 0.00001 0.00034 -0.00103 -0.00069 1.94060 A23 1.94434 0.00000 0.00068 -0.00225 -0.00156 1.94278 A24 1.94891 0.00032 -0.00004 0.00229 0.00225 1.95116 A25 1.85015 -0.00014 -0.00023 -0.00083 -0.00107 1.84908 A26 1.89702 -0.00008 -0.00042 0.00126 0.00084 1.89786 A27 1.87814 -0.00014 -0.00040 0.00052 0.00013 1.87827 A28 1.90995 0.00051 0.00028 0.00246 0.00275 1.91269 A29 1.93121 0.00005 0.00042 -0.00111 -0.00069 1.93052 A30 1.92929 0.00021 0.00022 0.00039 0.00061 1.92990 A31 1.89540 -0.00024 -0.00021 -0.00040 -0.00060 1.89479 A32 1.89655 -0.00033 -0.00035 -0.00052 -0.00088 1.89567 A33 1.90078 -0.00022 -0.00039 -0.00084 -0.00123 1.89955 A34 1.89763 0.00754 0.00101 0.02474 0.02575 1.92337 A35 1.74025 0.00491 0.00038 0.02702 0.02740 1.76765 D1 0.97654 0.00022 0.00007 -0.00401 -0.00394 0.97260 D2 -3.12668 -0.00030 0.00056 -0.01491 -0.01436 -3.14104 D3 -1.16226 -0.00039 -0.00020 -0.01338 -0.01358 -1.17583 D4 -1.11349 0.00040 0.00002 -0.00096 -0.00095 -1.11443 D5 1.06647 -0.00013 0.00050 -0.01186 -0.01136 1.05511 D6 3.03090 -0.00022 -0.00025 -0.01033 -0.01058 3.02032 D7 3.08506 0.00042 0.00008 -0.00079 -0.00071 3.08435 D8 -1.01816 -0.00010 0.00057 -0.01170 -0.01113 -1.02929 D9 0.94627 -0.00020 -0.00018 -0.01017 -0.01035 0.93592 D10 0.99407 -0.00027 -0.00058 -0.00944 -0.01002 0.98405 D11 -1.00369 -0.00006 0.00025 -0.00804 -0.00779 -1.01148 D12 3.13786 -0.00029 -0.00049 -0.01180 -0.01230 3.12556 D13 -1.18081 0.00028 -0.00062 0.00249 0.00186 -1.17896 D14 3.10461 0.00049 0.00020 0.00389 0.00409 3.10870 D15 0.96297 0.00026 -0.00054 0.00012 -0.00042 0.96255 D16 3.13521 -0.00026 -0.00052 -0.00616 -0.00668 3.12853 D17 1.13745 -0.00005 0.00030 -0.00475 -0.00444 1.13300 D18 -1.00419 -0.00028 -0.00044 -0.00852 -0.00896 -1.01314 D19 -1.13243 -0.00007 -0.00038 0.00339 0.00300 -1.12943 D20 3.06285 -0.00012 -0.00057 0.00301 0.00243 3.06528 D21 0.95571 -0.00002 -0.00050 0.00455 0.00403 0.95974 D22 1.03472 -0.00034 -0.00010 -0.00609 -0.00618 1.02854 D23 -1.05319 -0.00040 -0.00028 -0.00647 -0.00675 -1.05993 D24 3.12286 -0.00029 -0.00021 -0.00494 -0.00514 3.11771 D25 3.09240 0.00041 0.00014 0.00513 0.00527 3.09767 D26 1.00449 0.00036 -0.00004 0.00475 0.00471 1.00920 D27 -1.10265 0.00046 0.00003 0.00628 0.00631 -1.09634 D28 1.10198 -0.00009 -0.00134 -0.02151 -0.02285 1.07913 D29 -1.03829 -0.00044 -0.00155 -0.02482 -0.02636 -1.06465 D30 -3.11401 -0.00052 -0.00198 -0.02648 -0.02847 3.14070 D31 -1.49022 0.00009 0.00051 -0.00935 -0.00884 -1.49907 D32 1.46136 0.00016 0.00245 -0.01096 -0.00851 1.45285 D33 0.61841 0.00008 0.00066 -0.01162 -0.01096 0.60745 D34 -2.71320 0.00014 0.00260 -0.01323 -0.01063 -2.72383 D35 2.68111 -0.00051 -0.00039 -0.01542 -0.01581 2.66530 D36 -0.65050 -0.00045 0.00155 -0.01703 -0.01548 -0.66598 D37 0.69569 -0.00014 -0.00082 -0.00251 -0.00333 0.69236 D38 -1.36435 0.00002 -0.00120 0.00067 -0.00053 -1.36488 D39 2.81828 -0.00002 -0.00114 -0.00002 -0.00116 2.81712 D40 -2.63618 -0.00008 0.00114 -0.00418 -0.00304 -2.63922 D41 1.58697 0.00008 0.00076 -0.00101 -0.00025 1.58672 D42 -0.51358 0.00004 0.00082 -0.00169 -0.00087 -0.51446 D43 -1.93048 -0.00027 -0.01046 0.00006 -0.01040 -1.94088 Item Value Threshold Converged? Maximum Force 0.007537 0.000450 NO RMS Force 0.001087 0.000300 NO Maximum Displacement 0.076478 0.001800 NO RMS Displacement 0.019159 0.001200 NO Predicted change in Energy=-2.522197D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.908379 0.724370 1.517689 2 6 0 -2.036751 -0.078337 0.794438 3 1 0 -2.311105 -0.981603 1.337198 4 1 0 -2.854271 0.177309 0.120551 5 6 0 -0.756341 -0.312033 0.007324 6 6 0 0.423529 -0.594223 0.966487 7 1 0 0.126883 -1.448787 1.579058 8 1 0 0.507462 0.265731 1.633567 9 6 0 1.729342 -0.860450 0.313782 10 1 0 1.954615 -1.870905 0.000185 11 6 0 2.619130 0.238703 -0.129946 12 1 0 2.626848 1.056391 0.593168 13 1 0 2.272894 0.675120 -1.074483 14 1 0 3.641779 -0.104731 -0.280762 15 6 0 -0.936498 -1.433219 -1.003653 16 1 0 -1.117129 -2.371109 -0.480445 17 1 0 -0.043946 -1.544276 -1.615385 18 1 0 -1.785249 -1.229133 -1.654099 19 8 0 -0.471789 0.815263 -0.837970 20 8 0 -0.270113 1.986462 -0.046599 21 1 0 -1.046896 2.502403 -0.273549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088076 0.000000 3 H 1.762132 1.088920 0.000000 4 H 1.773692 1.089871 1.765882 0.000000 5 C 2.163915 1.521057 2.152715 2.157218 0.000000 6 C 2.735015 2.519666 2.786702 3.472009 1.546517 7 H 2.978031 2.678633 2.494101 3.695770 2.131348 8 H 2.461721 2.701026 3.096449 3.687586 2.139083 9 C 4.146572 3.876362 4.169804 4.703593 2.563843 10 H 4.894997 4.446925 4.557941 5.228294 3.127205 11 C 4.842408 4.757335 5.286669 5.479475 3.422858 12 H 4.640394 4.803881 5.393549 5.571249 3.696182 13 H 4.919840 4.757479 5.438196 5.288076 3.364675 14 H 5.892885 5.779485 6.230852 6.514543 4.412417 15 C 3.457877 2.505872 2.751924 2.745085 1.520391 16 H 3.768369 2.779898 2.580723 3.142180 2.146598 17 H 4.294068 3.453621 3.764885 3.724951 2.158498 18 H 3.727140 2.717152 3.047237 2.504050 2.158715 19 O 2.760649 2.431540 3.367962 2.646124 1.437459 20 O 2.593027 2.844600 3.858750 3.158932 2.349980 21 H 2.666850 2.963213 4.041166 2.971192 2.843301 6 7 8 9 10 6 C 0.000000 7 H 1.092485 0.000000 8 H 1.091587 1.757096 0.000000 9 C 1.483930 2.124838 2.122052 0.000000 10 H 2.215374 2.451862 3.054080 1.081717 0.000000 11 C 2.591639 3.461158 2.751336 1.482145 2.215618 12 H 2.778220 3.673924 2.489853 2.134912 3.061468 13 H 3.032646 4.019655 3.258509 2.140257 2.781808 14 H 3.486024 4.197608 3.691319 2.140563 2.458622 15 C 2.536737 2.793102 3.453460 3.028267 3.091568 16 H 2.761261 2.576781 3.749836 3.318928 3.149099 17 H 2.790554 3.200432 3.759769 2.708108 2.590559 18 H 3.485581 3.762685 4.277837 4.044852 4.139457 19 O 2.458517 3.365465 2.714666 2.996585 3.715567 20 O 2.857869 3.821165 2.527547 3.497513 4.453188 21 H 3.645398 4.519050 3.325030 4.400140 5.311292 11 12 13 14 15 11 C 0.000000 12 H 1.091589 0.000000 13 H 1.096581 1.746914 0.000000 14 H 1.089267 1.772581 1.764087 0.000000 15 C 4.025069 4.630921 3.840613 4.821625 0.000000 16 H 4.570952 5.188233 4.596156 5.274803 1.089042 17 H 3.532353 4.332933 3.253620 4.175891 1.087750 18 H 4.886322 5.453478 4.520029 5.709900 1.088627 19 O 3.222965 3.421673 2.758417 4.251859 2.301973 20 O 3.377771 3.109134 3.040238 4.441938 3.613066 21 H 4.310999 4.042096 3.873172 5.364781 4.004293 16 17 18 19 20 16 H 0.000000 17 H 1.767333 0.000000 18 H 1.768603 1.770015 0.000000 19 O 3.270666 2.520882 2.563357 0.000000 20 O 4.460279 3.870188 3.901249 1.427812 0.000000 21 H 4.878407 4.379731 4.046658 1.869695 0.959736 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.929334 0.690498 1.513938 2 6 0 -2.045426 -0.107607 0.783553 3 1 0 -2.312439 -1.018240 1.317592 4 1 0 -2.862472 0.144600 0.107797 5 6 0 -0.758778 -0.320819 0.000807 6 6 0 0.419518 -0.597942 0.963374 7 1 0 0.129347 -1.460696 1.567510 8 1 0 0.490815 0.257378 1.637841 9 6 0 1.731281 -0.844507 0.314890 10 1 0 1.969131 -1.849832 -0.005829 11 6 0 2.611061 0.267916 -0.115526 12 1 0 2.606343 1.079681 0.614256 13 1 0 2.264575 0.708251 -1.058151 14 1 0 3.638127 -0.063063 -0.264153 15 6 0 -0.921780 -1.435579 -1.020138 16 1 0 -1.094603 -2.379648 -0.505476 17 1 0 -0.025147 -1.531844 -1.628400 18 1 0 -1.769600 -1.235461 -1.673026 19 8 0 -0.482581 0.816418 -0.833876 20 8 0 -0.297561 1.983223 -0.032015 21 1 0 -1.078868 2.492479 -0.258534 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5528001 1.6574476 1.3196508 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 420.1090279118 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 420.0952801224 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p10-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.007947 -0.000837 -0.011024 Ang= -1.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -386.795833944 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0060 = 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 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 -0.000087251 0.000514523 0.000467038 2 6 -0.000147939 0.000146024 0.000353974 3 1 -0.000290702 -0.000446803 0.000376959 4 1 -0.000447754 0.000163321 -0.000294180 5 6 -0.000556676 0.000707929 -0.000199625 6 6 0.000058020 0.000085501 -0.000111464 7 1 -0.000263105 -0.000353054 0.000325288 8 1 0.000096777 0.000722882 0.000549649 9 6 0.000291501 -0.000214145 0.000193173 10 1 0.000164984 -0.000615405 -0.000025396 11 6 0.000021509 0.000027492 -0.000091630 12 1 0.000057598 0.000544045 0.000353552 13 1 -0.000119181 0.000364925 -0.000602238 14 1 0.000597357 -0.000087930 -0.000111973 15 6 0.000092421 0.000202755 -0.000340140 16 1 0.000006099 -0.000380021 0.000283331 17 1 0.000412974 -0.000195555 -0.000535510 18 1 -0.000402617 0.000044901 -0.000423653 19 8 0.000431345 0.000843549 -0.000170111 20 8 0.001817773 -0.002609727 0.000385231 21 1 -0.001733133 0.000534793 -0.000382274 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609727 RMS 0.000579512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002840125 RMS 0.000540540 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= -1.82D-04 DEPred=-2.52D-04 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 8.12D-02 DXNew= 8.4853D-01 2.4345D-01 Trust test= 7.21D-01 RLast= 8.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00331 0.00335 0.00485 0.00801 Eigenvalues --- 0.00854 0.00895 0.01099 0.03867 0.04395 Eigenvalues --- 0.05484 0.05538 0.05574 0.05655 0.05668 Eigenvalues --- 0.05700 0.07027 0.07101 0.07284 0.09732 Eigenvalues --- 0.13112 0.15235 0.15758 0.15901 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16072 0.16219 0.16821 0.21931 Eigenvalues --- 0.22229 0.25582 0.27085 0.29222 0.29935 Eigenvalues --- 0.32709 0.33120 0.33362 0.33735 0.33856 Eigenvalues --- 0.33959 0.34031 0.34079 0.34131 0.34187 Eigenvalues --- 0.34275 0.34335 0.34887 0.35828 0.37701 Eigenvalues --- 0.41798 0.54224 RFO step: Lambda=-1.12333383D-04 EMin= 2.30232545D-03 Quartic linear search produced a step of -0.21214. Iteration 1 RMS(Cart)= 0.01896555 RMS(Int)= 0.00079466 Iteration 2 RMS(Cart)= 0.00080022 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05617 0.00068 0.00028 0.00098 0.00126 2.05742 R2 2.05776 0.00063 0.00048 0.00043 0.00091 2.05867 R3 2.05956 0.00056 0.00027 0.00074 0.00101 2.06056 R4 2.87438 0.00135 -0.00024 0.00421 0.00397 2.87835 R5 2.92249 0.00090 -0.00090 0.00476 0.00385 2.92635 R6 2.87312 0.00090 -0.00009 0.00272 0.00263 2.87575 R7 2.71640 -0.00077 0.00013 -0.00167 -0.00154 2.71486 R8 2.06450 0.00053 0.00046 0.00026 0.00073 2.06522 R9 2.06280 0.00091 0.00043 0.00117 0.00161 2.06441 R10 2.80422 0.00102 -0.00025 0.00305 0.00280 2.80702 R11 2.04415 0.00062 0.00034 0.00067 0.00102 2.04517 R12 2.80085 0.00110 0.00018 0.00227 0.00245 2.80330 R13 2.06280 0.00064 0.00042 0.00061 0.00103 2.06383 R14 2.07224 0.00070 0.00039 0.00084 0.00123 2.07347 R15 2.05842 0.00060 0.00042 0.00052 0.00094 2.05935 R16 2.05799 0.00046 0.00037 0.00029 0.00066 2.05865 R17 2.05555 0.00066 0.00039 0.00067 0.00106 2.05661 R18 2.05721 0.00058 0.00032 0.00067 0.00098 2.05819 R19 2.69817 -0.00168 0.00325 -0.01032 -0.00706 2.69111 R20 1.81364 0.00178 0.00081 0.00096 0.00176 1.81540 A1 1.88637 -0.00016 0.00060 -0.00181 -0.00121 1.88516 A2 1.90334 -0.00013 -0.00017 -0.00058 -0.00075 1.90259 A3 1.93692 0.00018 -0.00027 0.00149 0.00121 1.93814 A4 1.88997 -0.00010 0.00021 -0.00100 -0.00079 1.88918 A5 1.92045 0.00020 0.00009 0.00095 0.00104 1.92150 A6 1.92571 0.00000 -0.00044 0.00083 0.00039 1.92610 A7 1.92763 -0.00021 0.00028 -0.00110 -0.00082 1.92681 A8 1.93654 0.00006 0.00133 -0.00006 0.00127 1.93781 A9 1.92885 0.00028 0.00034 -0.00052 -0.00018 1.92867 A10 1.94792 0.00046 0.00081 0.00170 0.00251 1.95044 A11 1.93562 -0.00046 -0.00195 -0.00113 -0.00308 1.93254 A12 1.78314 -0.00011 -0.00092 0.00127 0.00035 1.78349 A13 1.85806 -0.00009 0.00045 -0.00040 0.00005 1.85811 A14 1.86913 -0.00018 -0.00079 0.00000 -0.00079 1.86834 A15 2.01671 0.00035 -0.00073 0.00306 0.00233 2.01904 A16 1.86968 0.00003 0.00055 -0.00163 -0.00108 1.86860 A17 1.92329 0.00002 0.00048 0.00045 0.00093 1.92421 A18 1.92034 -0.00015 0.00010 -0.00177 -0.00167 1.91868 A19 2.06958 0.00000 0.00004 -0.00018 -0.00014 2.06944 A20 2.12576 -0.00006 0.00000 -0.00014 -0.00014 2.12562 A21 2.07251 0.00006 -0.00005 0.00030 0.00025 2.07275 A22 1.94060 0.00010 0.00015 0.00016 0.00030 1.94091 A23 1.94278 0.00014 0.00033 0.00002 0.00035 1.94312 A24 1.95116 0.00010 -0.00048 0.00152 0.00104 1.95220 A25 1.84908 -0.00013 0.00023 -0.00114 -0.00091 1.84817 A26 1.89786 -0.00011 -0.00018 -0.00016 -0.00034 1.89752 A27 1.87827 -0.00013 -0.00003 -0.00056 -0.00058 1.87769 A28 1.91269 -0.00017 -0.00058 0.00044 -0.00014 1.91255 A29 1.93052 0.00033 0.00015 0.00131 0.00146 1.93197 A30 1.92990 0.00010 -0.00013 0.00082 0.00069 1.93059 A31 1.89479 -0.00008 0.00013 -0.00074 -0.00061 1.89418 A32 1.89567 0.00003 0.00019 -0.00038 -0.00019 1.89548 A33 1.89955 -0.00021 0.00026 -0.00152 -0.00126 1.89830 A34 1.92337 -0.00284 -0.00546 0.00331 -0.00215 1.92123 A35 1.76765 -0.00067 -0.00581 0.00949 0.00368 1.77132 D1 0.97260 -0.00030 0.00084 -0.00404 -0.00320 0.96939 D2 -3.14104 0.00018 0.00305 -0.00269 0.00035 -3.14069 D3 -1.17583 0.00024 0.00288 -0.00149 0.00139 -1.17444 D4 -1.11443 -0.00035 0.00020 -0.00335 -0.00315 -1.11759 D5 1.05511 0.00013 0.00241 -0.00201 0.00040 1.05552 D6 3.02032 0.00019 0.00224 -0.00080 0.00144 3.02177 D7 3.08435 -0.00035 0.00015 -0.00324 -0.00308 3.08127 D8 -1.02929 0.00013 0.00236 -0.00189 0.00047 -1.02882 D9 0.93592 0.00019 0.00220 -0.00068 0.00151 0.93743 D10 0.98405 0.00003 0.00213 -0.00061 0.00152 0.98557 D11 -1.01148 0.00012 0.00165 0.00144 0.00309 -1.00839 D12 3.12556 0.00022 0.00261 0.00168 0.00429 3.12984 D13 -1.17896 -0.00022 -0.00039 -0.00093 -0.00133 -1.18029 D14 3.10870 -0.00013 -0.00087 0.00111 0.00025 3.10894 D15 0.96255 -0.00003 0.00009 0.00135 0.00144 0.96399 D16 3.12853 -0.00008 0.00142 -0.00281 -0.00140 3.12714 D17 1.13300 0.00001 0.00094 -0.00076 0.00018 1.13318 D18 -1.01314 0.00012 0.00190 -0.00053 0.00137 -1.01177 D19 -1.12943 0.00004 -0.00064 -0.00461 -0.00525 -1.13468 D20 3.06528 0.00005 -0.00052 -0.00479 -0.00531 3.05997 D21 0.95974 0.00003 -0.00086 -0.00429 -0.00514 0.95460 D22 1.02854 0.00015 0.00131 -0.00486 -0.00355 1.02499 D23 -1.05993 0.00015 0.00143 -0.00504 -0.00361 -1.06354 D24 3.11771 0.00014 0.00109 -0.00454 -0.00345 3.11426 D25 3.09767 -0.00025 -0.00112 -0.00468 -0.00580 3.09187 D26 1.00920 -0.00024 -0.00100 -0.00486 -0.00586 1.00334 D27 -1.09634 -0.00026 -0.00134 -0.00436 -0.00569 -1.10204 D28 1.07913 0.00012 0.00485 0.00946 0.01431 1.09344 D29 -1.06465 0.00051 0.00559 0.01201 0.01760 -1.04705 D30 3.14070 0.00025 0.00604 0.00984 0.01589 -3.12660 D31 -1.49907 -0.00019 0.00188 -0.01463 -0.01275 -1.51182 D32 1.45285 -0.00020 0.00181 -0.01473 -0.01293 1.43992 D33 0.60745 -0.00004 0.00233 -0.01263 -0.01031 0.59714 D34 -2.72383 -0.00004 0.00226 -0.01274 -0.01048 -2.73431 D35 2.66530 -0.00008 0.00335 -0.01543 -0.01208 2.65322 D36 -0.66598 -0.00008 0.00328 -0.01554 -0.01225 -0.67823 D37 0.69236 0.00000 0.00071 -0.00189 -0.00119 0.69117 D38 -1.36488 0.00000 0.00011 -0.00058 -0.00046 -1.36534 D39 2.81712 0.00000 0.00025 -0.00092 -0.00068 2.81645 D40 -2.63922 -0.00001 0.00065 -0.00205 -0.00140 -2.64062 D41 1.58672 -0.00001 0.00005 -0.00073 -0.00068 1.58605 D42 -0.51446 -0.00001 0.00019 -0.00108 -0.00089 -0.51535 D43 -1.94088 0.00063 0.00221 0.09053 0.09274 -1.84814 Item Value Threshold Converged? Maximum Force 0.002840 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.136454 0.001800 NO RMS Displacement 0.019287 0.001200 NO Predicted change in Energy=-7.039210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.910607 0.733662 1.509473 2 6 0 -2.039382 -0.070931 0.787390 3 1 0 -2.318887 -0.971560 1.332866 4 1 0 -2.855506 0.185773 0.111353 5 6 0 -0.756665 -0.311665 0.002094 6 6 0 0.422246 -0.591057 0.966530 7 1 0 0.123286 -1.442880 1.582471 8 1 0 0.503827 0.272123 1.631122 9 6 0 1.732867 -0.858498 0.320621 10 1 0 1.965333 -1.872384 0.021838 11 6 0 2.617566 0.240972 -0.136629 12 1 0 2.617238 1.069944 0.574398 13 1 0 2.271545 0.661879 -1.089008 14 1 0 3.643743 -0.096868 -0.279488 15 6 0 -0.937503 -1.435486 -1.007928 16 1 0 -1.116944 -2.372943 -0.482808 17 1 0 -0.045879 -1.548083 -1.621729 18 1 0 -1.787396 -1.233397 -1.658378 19 8 0 -0.466033 0.812535 -0.843869 20 8 0 -0.243391 1.975303 -0.052421 21 1 0 -1.055442 2.466509 -0.201341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088742 0.000000 3 H 1.762290 1.089403 0.000000 4 H 1.774192 1.090404 1.766203 0.000000 5 C 2.167137 1.523156 2.155679 2.159749 0.000000 6 C 2.737129 2.522347 2.791557 3.475406 1.548556 7 H 2.979831 2.681704 2.499731 3.699987 2.133437 8 H 2.461160 2.701385 3.098937 3.688126 2.140883 9 C 4.150091 3.881752 4.177814 4.710357 2.568707 10 H 4.901780 4.457470 4.569991 5.242567 3.137754 11 C 4.843216 4.757968 5.291333 5.478964 3.422000 12 H 4.635606 4.799070 5.395215 5.563012 3.690474 13 H 4.924190 4.758358 5.441108 5.287172 3.362788 14 H 5.894147 5.782457 6.238407 6.517122 4.414636 15 C 3.462578 2.509843 2.757311 2.749546 1.521782 16 H 3.774928 2.786315 2.589442 3.150024 2.147975 17 H 4.299768 3.458307 3.772078 3.728784 2.161191 18 H 3.730923 2.719670 3.049358 2.507359 2.160826 19 O 2.762469 2.432476 3.369604 2.648558 1.436644 20 O 2.600153 2.849200 3.861438 3.170550 2.344493 21 H 2.580882 2.895571 3.971197 2.922288 2.801590 6 7 8 9 10 6 C 0.000000 7 H 1.092869 0.000000 8 H 1.092437 1.757389 0.000000 9 C 1.485413 2.127092 2.122795 0.000000 10 H 2.217061 2.452180 3.053638 1.082255 0.000000 11 C 2.593966 3.465847 2.755687 1.483443 2.217384 12 H 2.780411 3.681073 2.493932 2.136681 3.063919 13 H 3.035620 4.022664 3.267391 2.142142 2.783924 14 H 3.489244 4.203838 3.694004 2.142815 2.461770 15 C 2.541743 2.799195 3.458026 3.037900 3.110909 16 H 2.764924 2.582357 3.753928 3.325728 3.163172 17 H 2.798950 3.210387 3.767807 2.722533 2.617528 18 H 3.490739 3.767983 4.282185 4.055767 4.161058 19 O 2.456960 3.364717 2.712610 2.997257 3.724215 20 O 2.840342 3.806745 2.508680 3.474937 4.437192 21 H 3.591128 4.455863 3.256466 4.370674 5.291586 11 12 13 14 15 11 C 0.000000 12 H 1.092133 0.000000 13 H 1.097232 1.747266 0.000000 14 H 1.089763 1.773213 1.764638 0.000000 15 C 4.025939 4.627863 3.834514 4.828077 0.000000 16 H 4.571537 5.187993 4.589061 5.280719 1.089392 17 H 3.535559 4.332347 3.246256 4.185802 1.088312 18 H 4.888064 5.448989 4.515668 5.717544 1.089149 19 O 3.214880 3.403572 2.752658 4.246858 2.302780 20 O 3.346651 3.065254 3.020679 4.410812 3.609469 21 H 4.295136 4.005090 3.887606 5.353443 3.986233 16 17 18 19 20 16 H 0.000000 17 H 1.767686 0.000000 18 H 1.769191 1.770100 0.000000 19 O 3.271287 2.520737 2.568124 0.000000 20 O 4.455959 3.862123 3.906253 1.424076 0.000000 21 H 4.848020 4.376491 4.043269 1.869726 0.960670 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.929916 0.719619 1.505559 2 6 0 -2.051910 -0.082573 0.779636 3 1 0 -2.330219 -0.986560 1.320147 4 1 0 -2.865897 0.173466 0.100777 5 6 0 -0.764500 -0.314782 -0.000530 6 6 0 0.410998 -0.593166 0.968351 7 1 0 0.112697 -1.448714 1.579430 8 1 0 0.485826 0.267648 1.636797 9 6 0 1.725764 -0.852529 0.327593 10 1 0 1.963879 -1.864219 0.025832 11 6 0 2.608007 0.252459 -0.121022 12 1 0 2.600852 1.078536 0.593331 13 1 0 2.264732 0.675775 -1.073327 14 1 0 3.636252 -0.080524 -0.260373 15 6 0 -0.935861 -1.435246 -1.015920 16 1 0 -1.113858 -2.375561 -0.495439 17 1 0 -0.040883 -1.541643 -1.625934 18 1 0 -1.783509 -1.234065 -1.669574 19 8 0 -0.474580 0.814036 -0.840568 20 8 0 -0.260546 1.974507 -0.043393 21 1 0 -1.073932 2.462926 -0.194183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5617302 1.6570536 1.3230711 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 420.2615568093 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 420.2477671926 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p10-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002834 0.000385 0.004236 Ang= 0.59 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795896150 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000036686 0.000185214 0.000361232 2 6 0.000168873 -0.000092366 -0.000114273 3 1 -0.000113515 -0.000155190 0.000209105 4 1 -0.000170928 0.000031926 -0.000217359 5 6 0.000235557 -0.000252399 0.000095463 6 6 -0.000067309 -0.000101186 -0.000077424 7 1 -0.000067548 -0.000266270 0.000046255 8 1 -0.000021389 0.000248241 0.000099823 9 6 -0.000190754 0.000001508 -0.000018674 10 1 0.000091719 -0.000250838 0.000039243 11 6 -0.000198568 0.000004492 -0.000048881 12 1 -0.000010798 0.000212988 0.000149052 13 1 -0.000014582 0.000116834 -0.000232020 14 1 0.000235805 -0.000132674 -0.000011956 15 6 0.000048574 0.000231264 0.000215586 16 1 -0.000030745 -0.000204556 0.000160122 17 1 0.000263827 0.000015267 -0.000115163 18 1 -0.000179862 0.000080441 -0.000159380 19 8 0.000004791 0.000162850 -0.000516949 20 8 0.000895522 -0.000477423 0.000407243 21 1 -0.000915356 0.000641876 -0.000271043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915356 RMS 0.000257098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001142852 RMS 0.000173491 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= -6.22D-05 DEPred=-7.04D-05 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 8.4853D-01 3.1016D-01 Trust test= 8.84D-01 RLast= 1.03D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00229 0.00330 0.00335 0.00596 0.00757 Eigenvalues --- 0.00854 0.00896 0.01170 0.03848 0.04401 Eigenvalues --- 0.05516 0.05521 0.05564 0.05653 0.05691 Eigenvalues --- 0.05741 0.06997 0.07092 0.07291 0.09761 Eigenvalues --- 0.13174 0.15129 0.15760 0.15904 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16150 0.16248 0.16852 0.21951 Eigenvalues --- 0.22325 0.25794 0.27429 0.29321 0.30279 Eigenvalues --- 0.33004 0.33225 0.33494 0.33732 0.33850 Eigenvalues --- 0.33989 0.34043 0.34076 0.34139 0.34189 Eigenvalues --- 0.34312 0.34355 0.34582 0.35064 0.35729 Eigenvalues --- 0.42053 0.52941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.59269587D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89471 0.10529 Iteration 1 RMS(Cart)= 0.00947206 RMS(Int)= 0.00005906 Iteration 2 RMS(Cart)= 0.00006222 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05742 0.00038 -0.00013 0.00119 0.00106 2.05848 R2 2.05867 0.00026 -0.00010 0.00085 0.00075 2.05943 R3 2.06056 0.00027 -0.00011 0.00086 0.00076 2.06132 R4 2.87835 0.00019 -0.00042 0.00126 0.00084 2.87919 R5 2.92635 -0.00019 -0.00041 -0.00001 -0.00041 2.92593 R6 2.87575 -0.00017 -0.00028 -0.00004 -0.00031 2.87544 R7 2.71486 0.00048 0.00016 0.00062 0.00079 2.71565 R8 2.06522 0.00025 -0.00008 0.00079 0.00071 2.06594 R9 2.06441 0.00025 -0.00017 0.00098 0.00082 2.06522 R10 2.80702 -0.00001 -0.00030 0.00045 0.00015 2.80717 R11 2.04517 0.00025 -0.00011 0.00080 0.00069 2.04586 R12 2.80330 0.00020 -0.00026 0.00096 0.00071 2.80401 R13 2.06383 0.00026 -0.00011 0.00086 0.00075 2.06458 R14 2.07347 0.00025 -0.00013 0.00089 0.00076 2.07423 R15 2.05935 0.00027 -0.00010 0.00085 0.00075 2.06011 R16 2.05865 0.00026 -0.00007 0.00077 0.00070 2.05935 R17 2.05661 0.00028 -0.00011 0.00092 0.00080 2.05741 R18 2.05819 0.00025 -0.00010 0.00082 0.00072 2.05891 R19 2.69111 0.00021 0.00074 -0.00086 -0.00012 2.69099 R20 1.81540 0.00114 -0.00019 0.00220 0.00202 1.81742 A1 1.88516 -0.00013 0.00013 -0.00111 -0.00099 1.88418 A2 1.90259 0.00005 0.00008 0.00035 0.00043 1.90302 A3 1.93814 0.00006 -0.00013 0.00054 0.00042 1.93855 A4 1.88918 -0.00001 0.00008 -0.00016 -0.00008 1.88910 A5 1.92150 0.00012 -0.00011 0.00073 0.00062 1.92211 A6 1.92610 -0.00010 -0.00004 -0.00038 -0.00042 1.92568 A7 1.92681 -0.00008 0.00009 -0.00053 -0.00044 1.92637 A8 1.93781 0.00012 -0.00013 0.00091 0.00077 1.93859 A9 1.92867 0.00001 0.00002 0.00047 0.00049 1.92916 A10 1.95044 -0.00007 -0.00026 -0.00012 -0.00038 1.95005 A11 1.93254 0.00009 0.00032 -0.00027 0.00006 1.93260 A12 1.78349 -0.00007 -0.00004 -0.00042 -0.00046 1.78303 A13 1.85811 0.00010 -0.00001 0.00050 0.00049 1.85861 A14 1.86834 -0.00006 0.00008 -0.00095 -0.00087 1.86748 A15 2.01904 -0.00017 -0.00025 -0.00054 -0.00079 2.01826 A16 1.86860 0.00003 0.00011 0.00078 0.00089 1.86950 A17 1.92421 -0.00001 -0.00010 0.00005 -0.00004 1.92417 A18 1.91868 0.00013 0.00018 0.00024 0.00042 1.91910 A19 2.06944 0.00001 0.00001 0.00007 0.00009 2.06953 A20 2.12562 -0.00003 0.00002 -0.00014 -0.00012 2.12550 A21 2.07275 0.00002 -0.00003 0.00022 0.00019 2.07295 A22 1.94091 0.00002 -0.00003 0.00022 0.00018 1.94109 A23 1.94312 0.00011 -0.00004 0.00068 0.00064 1.94377 A24 1.95220 -0.00011 -0.00011 -0.00049 -0.00060 1.95160 A25 1.84817 -0.00003 0.00010 -0.00018 -0.00008 1.84809 A26 1.89752 0.00003 0.00004 -0.00001 0.00002 1.89754 A27 1.87769 -0.00001 0.00006 -0.00023 -0.00016 1.87752 A28 1.91255 -0.00003 0.00002 -0.00025 -0.00024 1.91231 A29 1.93197 -0.00009 -0.00015 -0.00028 -0.00043 1.93155 A30 1.93059 0.00000 -0.00007 0.00015 0.00007 1.93066 A31 1.89418 0.00005 0.00006 0.00006 0.00013 1.89431 A32 1.89548 0.00004 0.00002 0.00040 0.00042 1.89590 A33 1.89830 0.00004 0.00013 -0.00007 0.00007 1.89836 A34 1.92123 -0.00004 0.00023 -0.00132 -0.00109 1.92013 A35 1.77132 0.00001 -0.00039 0.00012 -0.00026 1.77106 D1 0.96939 0.00001 0.00034 -0.00359 -0.00325 0.96614 D2 -3.14069 -0.00006 -0.00004 -0.00347 -0.00351 3.13898 D3 -1.17444 -0.00007 -0.00015 -0.00321 -0.00335 -1.17779 D4 -1.11759 0.00005 0.00033 -0.00301 -0.00268 -1.12027 D5 1.05552 -0.00002 -0.00004 -0.00290 -0.00294 1.05257 D6 3.02177 -0.00003 -0.00015 -0.00263 -0.00279 3.01898 D7 3.08127 0.00005 0.00032 -0.00304 -0.00271 3.07855 D8 -1.02882 -0.00002 -0.00005 -0.00293 -0.00298 -1.03179 D9 0.93743 -0.00003 -0.00016 -0.00266 -0.00282 0.93461 D10 0.98557 0.00002 -0.00016 -0.00732 -0.00748 0.97808 D11 -1.00839 -0.00004 -0.00033 -0.00801 -0.00834 -1.01672 D12 3.12984 -0.00003 -0.00045 -0.00723 -0.00768 3.12216 D13 -1.18029 -0.00002 0.00014 -0.00802 -0.00788 -1.18817 D14 3.10894 -0.00008 -0.00003 -0.00871 -0.00873 3.10021 D15 0.96399 -0.00008 -0.00015 -0.00793 -0.00808 0.95591 D16 3.12714 0.00005 0.00015 -0.00727 -0.00713 3.12001 D17 1.13318 -0.00001 -0.00002 -0.00796 -0.00798 1.12521 D18 -1.01177 -0.00001 -0.00014 -0.00718 -0.00733 -1.01910 D19 -1.13468 0.00002 0.00055 0.00094 0.00150 -1.13318 D20 3.05997 0.00004 0.00056 0.00120 0.00176 3.06173 D21 0.95460 0.00005 0.00054 0.00137 0.00191 0.95650 D22 1.02499 -0.00004 0.00037 0.00083 0.00121 1.02620 D23 -1.06354 -0.00003 0.00038 0.00109 0.00147 -1.06208 D24 3.11426 -0.00001 0.00036 0.00126 0.00162 3.11588 D25 3.09187 -0.00001 0.00061 0.00022 0.00083 3.09271 D26 1.00334 0.00001 0.00062 0.00048 0.00110 1.00443 D27 -1.10204 0.00002 0.00060 0.00065 0.00125 -1.10079 D28 1.09344 -0.00010 -0.00151 -0.00100 -0.00251 1.09093 D29 -1.04705 -0.00008 -0.00185 -0.00047 -0.00232 -1.04937 D30 -3.12660 0.00001 -0.00167 0.00003 -0.00165 -3.12824 D31 -1.51182 -0.00011 0.00134 -0.01093 -0.00959 -1.52141 D32 1.43992 -0.00010 0.00136 -0.00998 -0.00861 1.43130 D33 0.59714 -0.00012 0.00109 -0.01062 -0.00953 0.58761 D34 -2.73431 -0.00010 0.00110 -0.00966 -0.00856 -2.74287 D35 2.65322 -0.00001 0.00127 -0.00948 -0.00821 2.64501 D36 -0.67823 0.00001 0.00129 -0.00853 -0.00724 -0.68547 D37 0.69117 0.00000 0.00013 -0.00231 -0.00219 0.68899 D38 -1.36534 -0.00004 0.00005 -0.00267 -0.00262 -1.36796 D39 2.81645 -0.00003 0.00007 -0.00252 -0.00244 2.81400 D40 -2.64062 0.00001 0.00015 -0.00137 -0.00122 -2.64184 D41 1.58605 -0.00003 0.00007 -0.00173 -0.00166 1.58439 D42 -0.51535 -0.00002 0.00009 -0.00157 -0.00148 -0.51683 D43 -1.84814 -0.00021 -0.00976 -0.01385 -0.02361 -1.87176 Item Value Threshold Converged? Maximum Force 0.001143 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.031371 0.001800 NO RMS Displacement 0.009478 0.001200 NO Predicted change in Energy=-9.324442D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.914754 0.725475 1.516713 2 6 0 -2.040816 -0.074959 0.788707 3 1 0 -2.321154 -0.979122 1.328677 4 1 0 -2.855732 0.184910 0.111777 5 6 0 -0.755707 -0.309684 0.004640 6 6 0 0.421568 -0.589530 0.970589 7 1 0 0.120578 -1.439652 1.588559 8 1 0 0.504298 0.276027 1.632653 9 6 0 1.731703 -0.861343 0.325335 10 1 0 1.965765 -1.878211 0.036782 11 6 0 2.614209 0.235316 -0.143955 12 1 0 2.612029 1.072441 0.558071 13 1 0 2.268046 0.645278 -1.101506 14 1 0 3.641426 -0.102412 -0.282581 15 6 0 -0.930657 -1.430252 -1.009773 16 1 0 -1.109870 -2.370114 -0.488118 17 1 0 -0.036069 -1.538644 -1.620766 18 1 0 -1.778812 -1.227544 -1.662929 19 8 0 -0.465782 0.818261 -0.837276 20 8 0 -0.250810 1.978733 -0.040469 21 1 0 -1.055444 2.477976 -0.208573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089301 0.000000 3 H 1.762433 1.089802 0.000000 4 H 1.775245 1.090805 1.766802 0.000000 5 C 2.168250 1.523601 2.156813 2.160140 0.000000 6 C 2.736035 2.522142 2.793302 3.475343 1.548337 7 H 2.972459 2.678390 2.498336 3.698446 2.133893 8 H 2.463180 2.704263 3.106603 3.689331 2.140349 9 C 4.151388 3.881368 4.176868 4.710076 2.567954 10 H 4.901816 4.457555 4.566731 5.244895 3.141293 11 C 4.848668 4.757666 5.291627 5.476147 3.416934 12 H 4.640166 4.797779 5.398059 5.557274 3.682147 13 H 4.935314 4.760036 5.441069 5.285555 3.358363 14 H 5.898644 5.782412 6.238361 6.515454 4.411377 15 C 3.463919 2.510738 2.757780 2.751824 1.521616 16 H 3.774898 2.786518 2.588979 3.152151 2.147932 17 H 4.301100 3.459327 3.772783 3.731332 2.161057 18 H 3.734017 2.721694 3.050500 2.510848 2.161017 19 O 2.765754 2.433597 3.371104 2.648338 1.437060 20 O 2.600804 2.847684 3.861320 3.166481 2.343888 21 H 2.605051 2.912560 3.989573 2.932885 2.811824 6 7 8 9 10 6 C 0.000000 7 H 1.093247 0.000000 8 H 1.092869 1.758619 0.000000 9 C 1.485493 2.127416 2.123491 0.000000 10 H 2.217485 2.450522 3.053430 1.082621 0.000000 11 C 2.594273 3.467754 2.758571 1.483816 2.218139 12 H 2.780366 3.685084 2.496303 2.137443 3.065249 13 H 3.037731 4.024302 3.274566 2.143233 2.784793 14 H 3.489299 4.205443 3.694985 2.143031 2.462376 15 C 2.541095 2.802947 3.457297 3.032216 3.112106 16 H 2.764708 2.586957 3.755699 3.318529 3.158642 17 H 2.797387 3.214670 3.764274 2.714971 2.621090 18 H 3.490580 3.771584 4.281842 4.051051 4.163441 19 O 2.457162 3.365511 2.708435 3.000280 3.734616 20 O 2.840828 3.804868 2.503743 3.482844 4.449178 21 H 3.602996 4.467720 3.266724 4.382271 5.307002 11 12 13 14 15 11 C 0.000000 12 H 1.092531 0.000000 13 H 1.097635 1.747853 0.000000 14 H 1.090162 1.773876 1.765178 0.000000 15 C 4.011213 4.612183 3.814176 4.816214 0.000000 16 H 4.558012 5.176701 4.569371 5.268732 1.089763 17 H 3.514524 4.310165 3.216845 4.168630 1.088737 18 H 4.872974 5.431598 4.494410 5.705284 1.089527 19 O 3.210430 3.388882 2.752010 4.245526 2.302536 20 O 3.355375 3.061937 3.041141 4.420327 3.608729 21 H 4.301168 4.001703 3.898935 5.359521 3.991458 16 17 18 19 20 16 H 0.000000 17 H 1.768413 0.000000 18 H 1.770065 1.770795 0.000000 19 O 3.271467 2.520617 2.567307 0.000000 20 O 4.455429 3.862045 3.904789 1.424013 0.000000 21 H 4.856448 4.377973 4.045897 1.870193 0.961737 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.941131 0.700301 1.505375 2 6 0 -2.053895 -0.098990 0.773941 3 1 0 -2.328796 -1.007719 1.309020 4 1 0 -2.866630 0.154786 0.092095 5 6 0 -0.760970 -0.318066 -0.001760 6 6 0 0.412266 -0.589076 0.971596 7 1 0 0.115615 -1.444231 1.584699 8 1 0 0.481501 0.275110 1.636991 9 6 0 1.729616 -0.845436 0.334762 10 1 0 1.976060 -1.858922 0.044623 11 6 0 2.604177 0.261672 -0.124764 12 1 0 2.588518 1.096433 0.579902 13 1 0 2.260605 0.671219 -1.083425 14 1 0 3.635736 -0.065134 -0.257196 15 6 0 -0.917336 -1.437033 -1.020963 16 1 0 -1.090626 -2.380370 -0.503596 17 1 0 -0.017409 -1.534321 -1.625954 18 1 0 -1.762893 -1.240830 -1.679452 19 8 0 -0.476638 0.815516 -0.837994 20 8 0 -0.279126 1.975505 -0.035979 21 1 0 -1.087604 2.467083 -0.208177 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5585681 1.6582523 1.3238750 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 420.2328679210 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 420.2190811695 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p10-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000600 0.000998 -0.003087 Ang= -0.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795907765 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000019428 -0.000011923 -0.000026592 2 6 0.000065780 0.000038552 -0.000044939 3 1 0.000007649 -0.000026137 -0.000015088 4 1 0.000007395 0.000009125 -0.000009844 5 6 -0.000042273 -0.000128352 0.000122788 6 6 0.000031243 -0.000068491 0.000043286 7 1 0.000009960 0.000001359 -0.000085374 8 1 -0.000022475 -0.000017214 0.000031002 9 6 -0.000016114 0.000021323 -0.000026251 10 1 0.000047190 0.000012067 0.000089973 11 6 -0.000086848 0.000007935 -0.000061560 12 1 -0.000041410 -0.000005954 -0.000017679 13 1 0.000022281 0.000002769 -0.000000788 14 1 0.000018330 -0.000024324 0.000011881 15 6 -0.000045363 0.000051395 0.000047763 16 1 0.000011133 -0.000015140 -0.000001024 17 1 0.000014674 0.000010025 0.000023421 18 1 -0.000011371 0.000001790 0.000007353 19 8 -0.000079133 -0.000135220 -0.000289937 20 8 0.000120112 0.000341305 0.000251063 21 1 -0.000030189 -0.000064890 -0.000049454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341305 RMS 0.000080249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354792 RMS 0.000052239 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= -1.16D-05 DEPred=-9.32D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2460D-01 Trust test= 1.25D+00 RLast= 4.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00240 0.00312 0.00336 0.00463 0.00658 Eigenvalues --- 0.00853 0.00894 0.01154 0.03848 0.04418 Eigenvalues --- 0.05512 0.05540 0.05568 0.05652 0.05691 Eigenvalues --- 0.05753 0.07047 0.07094 0.07290 0.09745 Eigenvalues --- 0.13081 0.15574 0.15764 0.15908 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16101 0.16147 0.16499 0.16929 0.21963 Eigenvalues --- 0.22380 0.26225 0.27414 0.29377 0.30214 Eigenvalues --- 0.32956 0.33163 0.33438 0.33711 0.33851 Eigenvalues --- 0.33982 0.34046 0.34081 0.34141 0.34190 Eigenvalues --- 0.34322 0.34363 0.34874 0.36044 0.38385 Eigenvalues --- 0.42213 0.55987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.93994571D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24154 -0.21290 -0.02864 Iteration 1 RMS(Cart)= 0.00838352 RMS(Int)= 0.00004229 Iteration 2 RMS(Cart)= 0.00005369 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 2.05848 -0.00002 0.00029 0.00010 0.00040 2.05888 R2 2.05943 0.00001 0.00021 0.00015 0.00036 2.05978 R3 2.06132 0.00000 0.00021 0.00014 0.00035 2.06168 R4 2.87919 -0.00013 0.00032 -0.00025 0.00007 2.87926 R5 2.92593 -0.00003 0.00001 0.00006 0.00007 2.92600 R6 2.87544 -0.00008 0.00000 -0.00030 -0.00030 2.87514 R7 2.71565 0.00016 0.00015 0.00058 0.00073 2.71638 R8 2.06594 -0.00005 0.00019 -0.00010 0.00010 2.06603 R9 2.06522 0.00000 0.00024 0.00016 0.00040 2.06562 R10 2.80717 -0.00005 0.00012 -0.00002 0.00009 2.80727 R11 2.04586 -0.00002 0.00020 0.00003 0.00023 2.04608 R12 2.80401 -0.00005 0.00024 0.00001 0.00025 2.80425 R13 2.06458 -0.00002 0.00021 0.00006 0.00027 2.06485 R14 2.07423 -0.00001 0.00022 0.00011 0.00033 2.07456 R15 2.06011 0.00002 0.00021 0.00020 0.00041 2.06052 R16 2.05935 0.00001 0.00019 0.00013 0.00032 2.05967 R17 2.05741 0.00000 0.00022 0.00012 0.00034 2.05776 R18 2.05891 0.00001 0.00020 0.00014 0.00034 2.05925 R19 2.69099 0.00035 -0.00023 0.00055 0.00032 2.69131 R20 1.81742 0.00000 0.00054 0.00030 0.00084 1.81826 A1 1.88418 0.00003 -0.00027 0.00002 -0.00026 1.88392 A2 1.90302 0.00001 0.00008 0.00013 0.00021 1.90323 A3 1.93855 -0.00003 0.00014 -0.00008 0.00005 1.93861 A4 1.88910 0.00002 -0.00004 0.00007 0.00002 1.88913 A5 1.92211 -0.00002 0.00018 -0.00003 0.00014 1.92226 A6 1.92568 -0.00001 -0.00009 -0.00008 -0.00017 1.92551 A7 1.92637 0.00001 -0.00013 -0.00002 -0.00015 1.92622 A8 1.93859 -0.00001 0.00022 -0.00006 0.00016 1.93875 A9 1.92916 -0.00002 0.00011 -0.00038 -0.00027 1.92889 A10 1.95005 0.00001 -0.00002 0.00020 0.00018 1.95023 A11 1.93260 0.00000 -0.00007 0.00015 0.00007 1.93267 A12 1.78303 0.00001 -0.00010 0.00012 0.00002 1.78305 A13 1.85861 0.00003 0.00012 0.00052 0.00064 1.85925 A14 1.86748 -0.00005 -0.00023 -0.00079 -0.00102 1.86645 A15 2.01826 0.00000 -0.00012 0.00000 -0.00012 2.01814 A16 1.86950 0.00001 0.00018 0.00023 0.00042 1.86991 A17 1.92417 -0.00002 0.00002 0.00003 0.00004 1.92421 A18 1.91910 0.00003 0.00005 0.00002 0.00007 1.91917 A19 2.06953 0.00004 0.00002 0.00032 0.00033 2.06987 A20 2.12550 -0.00004 -0.00003 -0.00021 -0.00025 2.12525 A21 2.07295 0.00000 0.00005 0.00007 0.00013 2.07307 A22 1.94109 -0.00003 0.00005 -0.00021 -0.00015 1.94094 A23 1.94377 0.00004 0.00017 0.00036 0.00052 1.94429 A24 1.95160 -0.00003 -0.00011 -0.00022 -0.00033 1.95127 A25 1.84809 -0.00001 -0.00005 -0.00017 -0.00021 1.84788 A26 1.89754 0.00003 0.00000 0.00025 0.00025 1.89779 A27 1.87752 0.00000 -0.00006 -0.00001 -0.00007 1.87745 A28 1.91231 0.00002 -0.00006 0.00015 0.00008 1.91240 A29 1.93155 -0.00004 -0.00006 -0.00037 -0.00043 1.93112 A30 1.93066 -0.00001 0.00004 0.00006 0.00010 1.93076 A31 1.89431 0.00000 0.00001 -0.00010 -0.00008 1.89423 A32 1.89590 0.00000 0.00010 0.00012 0.00022 1.89611 A33 1.89836 0.00002 -0.00002 0.00014 0.00012 1.89848 A34 1.92013 0.00003 -0.00033 0.00044 0.00011 1.92025 A35 1.77106 -0.00015 0.00004 -0.00050 -0.00046 1.77060 D1 0.96614 -0.00001 -0.00088 -0.00272 -0.00360 0.96255 D2 3.13898 0.00000 -0.00084 -0.00252 -0.00336 3.13563 D3 -1.17779 0.00000 -0.00077 -0.00263 -0.00340 -1.18120 D4 -1.12027 -0.00001 -0.00074 -0.00266 -0.00340 -1.12367 D5 1.05257 0.00000 -0.00070 -0.00247 -0.00316 1.04941 D6 3.01898 -0.00001 -0.00063 -0.00258 -0.00321 3.01577 D7 3.07855 -0.00001 -0.00074 -0.00267 -0.00341 3.07514 D8 -1.03179 0.00000 -0.00071 -0.00247 -0.00318 -1.03497 D9 0.93461 -0.00001 -0.00064 -0.00258 -0.00322 0.93139 D10 0.97808 0.00001 -0.00176 0.00277 0.00100 0.97909 D11 -1.01672 0.00001 -0.00192 0.00262 0.00070 -1.01602 D12 3.12216 0.00002 -0.00173 0.00320 0.00147 3.12363 D13 -1.18817 0.00001 -0.00194 0.00272 0.00078 -1.18739 D14 3.10021 0.00001 -0.00210 0.00257 0.00047 3.10068 D15 0.95591 0.00002 -0.00191 0.00315 0.00124 0.95715 D16 3.12001 -0.00001 -0.00176 0.00237 0.00061 3.12062 D17 1.12521 -0.00001 -0.00192 0.00223 0.00031 1.12551 D18 -1.01910 0.00000 -0.00173 0.00281 0.00108 -1.01802 D19 -1.13318 -0.00002 0.00021 -0.00104 -0.00083 -1.13402 D20 3.06173 -0.00001 0.00027 -0.00079 -0.00051 3.06121 D21 0.95650 -0.00001 0.00031 -0.00076 -0.00045 0.95605 D22 1.02620 -0.00001 0.00019 -0.00096 -0.00077 1.02542 D23 -1.06208 0.00000 0.00025 -0.00071 -0.00046 -1.06253 D24 3.11588 0.00000 0.00029 -0.00069 -0.00039 3.11549 D25 3.09271 0.00000 0.00004 -0.00063 -0.00060 3.09211 D26 1.00443 0.00002 0.00010 -0.00038 -0.00028 1.00415 D27 -1.10079 0.00001 0.00014 -0.00036 -0.00022 -1.10101 D28 1.09093 0.00000 -0.00020 -0.00156 -0.00176 1.08917 D29 -1.04937 -0.00001 -0.00006 -0.00138 -0.00144 -1.05081 D30 -3.12824 -0.00002 0.00006 -0.00174 -0.00169 -3.12993 D31 -1.52141 -0.00010 -0.00268 -0.01366 -0.01634 -1.53775 D32 1.43130 -0.00009 -0.00245 -0.01256 -0.01501 1.41629 D33 0.58761 -0.00007 -0.00260 -0.01295 -0.01554 0.57206 D34 -2.74287 -0.00006 -0.00237 -0.01185 -0.01421 -2.75708 D35 2.64501 -0.00005 -0.00233 -0.01263 -0.01496 2.63005 D36 -0.68547 -0.00005 -0.00210 -0.01153 -0.01363 -0.69910 D37 0.68899 -0.00002 -0.00056 -0.00364 -0.00420 0.68479 D38 -1.36796 -0.00002 -0.00065 -0.00353 -0.00417 -1.37214 D39 2.81400 -0.00002 -0.00061 -0.00361 -0.00422 2.80978 D40 -2.64184 -0.00002 -0.00034 -0.00251 -0.00285 -2.64469 D41 1.58439 -0.00001 -0.00042 -0.00240 -0.00282 1.58157 D42 -0.51683 -0.00002 -0.00038 -0.00249 -0.00287 -0.51970 D43 -1.87176 0.00001 -0.00305 0.00202 -0.00102 -1.87278 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.032067 0.001800 NO RMS Displacement 0.008387 0.001200 NO Predicted change in Energy=-3.713966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.913441 0.722159 1.520251 2 6 0 -2.040124 -0.074537 0.787953 3 1 0 -2.324653 -0.980426 1.323199 4 1 0 -2.852617 0.190933 0.109983 5 6 0 -0.753769 -0.309483 0.005929 6 6 0 0.421189 -0.592458 0.973846 7 1 0 0.118889 -1.443939 1.589391 8 1 0 0.502311 0.272192 1.637644 9 6 0 1.732710 -0.862852 0.330702 10 1 0 1.973788 -1.881382 0.053567 11 6 0 2.608006 0.234660 -0.150361 12 1 0 2.597395 1.080650 0.541102 13 1 0 2.261560 0.630136 -1.114081 14 1 0 3.638285 -0.097202 -0.281963 15 6 0 -0.927995 -1.427684 -1.010977 16 1 0 -1.108648 -2.368703 -0.491553 17 1 0 -0.032123 -1.535296 -1.620550 18 1 0 -1.774946 -1.222892 -1.665347 19 8 0 -0.460940 0.820163 -0.833355 20 8 0 -0.248369 1.979481 -0.033922 21 1 0 -1.052493 2.479427 -0.204901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089511 0.000000 3 H 1.762589 1.089991 0.000000 4 H 1.775699 1.090992 1.767122 0.000000 5 C 2.168478 1.523637 2.157091 2.160187 0.000000 6 C 2.734460 2.522074 2.795033 3.475308 1.548375 7 H 2.971048 2.679346 2.501319 3.700176 2.134449 8 H 2.460104 2.702992 3.107998 3.687261 2.139761 9 C 4.149904 3.881339 4.178643 4.710032 2.567931 10 H 4.903074 4.462678 4.571682 5.252795 3.148444 11 C 4.844800 4.751963 5.289512 5.467001 3.409113 12 H 4.629783 4.785601 5.393168 5.538962 3.667312 13 H 4.937490 4.755921 5.437609 5.276935 3.351047 14 H 5.894149 5.778370 6.238049 6.509106 4.406596 15 C 3.464109 2.510774 2.756641 2.753297 1.521456 16 H 3.774715 2.787110 2.588301 3.155156 2.147980 17 H 4.301173 3.459302 3.772165 3.732265 2.160746 18 H 3.735029 2.721713 3.048339 2.512384 2.161084 19 O 2.767458 2.433711 3.371390 2.646874 1.437444 20 O 2.601687 2.846902 3.861836 3.162550 2.344434 21 H 2.608711 2.912714 3.990497 2.928618 2.812775 6 7 8 9 10 6 C 0.000000 7 H 1.093298 0.000000 8 H 1.093081 1.759103 0.000000 9 C 1.485542 2.127529 2.123748 0.000000 10 H 2.217838 2.447604 3.051627 1.082740 0.000000 11 C 2.594251 3.469890 2.762666 1.483947 2.218435 12 H 2.778926 3.689912 2.499077 2.137557 3.065977 13 H 3.039925 4.025120 3.285586 2.143850 2.784589 14 H 3.488846 4.207353 3.695359 2.143081 2.463013 15 C 2.541147 2.803238 3.456957 3.032901 3.124010 16 H 2.764570 2.586961 3.755395 3.319187 3.167973 17 H 2.797379 3.214789 3.764101 2.715547 2.635549 18 H 3.490816 3.772107 4.281463 4.051850 4.176276 19 O 2.457565 3.366312 2.708128 2.999944 3.743378 20 O 2.842318 3.806550 2.504494 3.483745 4.455547 21 H 3.605227 4.470393 3.268681 4.383498 5.314305 11 12 13 14 15 11 C 0.000000 12 H 1.092672 0.000000 13 H 1.097808 1.747964 0.000000 14 H 1.090379 1.774324 1.765450 0.000000 15 C 4.000919 4.596637 3.797172 4.811711 0.000000 16 H 4.550542 5.167124 4.553996 5.266595 1.089933 17 H 3.502068 4.293050 3.194776 4.163151 1.088920 18 H 4.861061 5.412217 4.475600 5.699474 1.089709 19 O 3.198081 3.363093 2.743524 4.236654 2.302718 20 O 3.349155 3.039231 3.047494 4.413640 3.609058 21 H 4.294323 3.979294 3.902491 5.352416 3.991338 16 17 18 19 20 16 H 0.000000 17 H 1.768646 0.000000 18 H 1.770488 1.771168 0.000000 19 O 3.271884 2.520268 2.567665 0.000000 20 O 4.456030 3.862358 3.904763 1.424182 0.000000 21 H 4.856922 4.377582 4.044998 1.870306 0.962183 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.943451 0.694074 1.505214 2 6 0 -2.054806 -0.101574 0.769295 3 1 0 -2.333277 -1.012476 1.299194 4 1 0 -2.864647 0.156766 0.085423 5 6 0 -0.759355 -0.319034 -0.002707 6 6 0 0.410703 -0.591665 0.974075 7 1 0 0.113164 -1.448635 1.584298 8 1 0 0.476286 0.271636 1.641336 9 6 0 1.730572 -0.844744 0.341042 10 1 0 1.985719 -1.859490 0.062622 11 6 0 2.597083 0.264405 -0.129114 12 1 0 2.570928 1.107896 0.564984 13 1 0 2.254116 0.659079 -1.094405 14 1 0 3.632193 -0.055098 -0.253176 15 6 0 -0.912159 -1.435761 -1.024665 16 1 0 -1.086228 -2.380536 -0.509833 17 1 0 -0.010060 -1.530981 -1.627073 18 1 0 -1.755948 -1.238570 -1.685424 19 8 0 -0.472643 0.816722 -0.835834 20 8 0 -0.280163 1.975733 -0.030887 21 1 0 -1.088568 2.466932 -0.206955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5566441 1.6615614 1.3260855 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 420.3137926997 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 420.2999950693 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p10-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000534 0.000607 -0.000511 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795912926 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000014427 -0.000087675 -0.000155106 2 6 -0.000012465 0.000048615 0.000037883 3 1 0.000049268 0.000058324 -0.000090773 4 1 0.000083469 -0.000024559 0.000079874 5 6 -0.000101487 0.000041137 0.000155342 6 6 0.000032327 -0.000013420 0.000026456 7 1 0.000016739 0.000109096 -0.000118896 8 1 0.000012315 -0.000095912 0.000016157 9 6 0.000001237 0.000000832 -0.000083262 10 1 0.000006555 0.000106925 0.000085376 11 6 0.000020687 0.000019712 -0.000048805 12 1 -0.000011805 -0.000106530 -0.000093803 13 1 0.000038242 -0.000058427 0.000115388 14 1 -0.000090829 0.000026705 0.000028675 15 6 -0.000002785 -0.000028969 -0.000065217 16 1 0.000023404 0.000091086 -0.000060103 17 1 -0.000073453 -0.000009309 0.000066248 18 1 0.000083020 -0.000032677 0.000076326 19 8 -0.000106229 -0.000236086 -0.000139375 20 8 -0.000305041 0.000469238 0.000106989 21 1 0.000351260 -0.000278106 0.000060625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469238 RMS 0.000117636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449893 RMS 0.000076263 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= -5.16D-06 DEPred=-3.71D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-02 DXNew= 8.4853D-01 1.1802D-01 Trust test= 1.39D+00 RLast= 3.93D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.00333 0.00345 0.00397 0.00652 Eigenvalues --- 0.00853 0.00905 0.01145 0.04035 0.04442 Eigenvalues --- 0.05515 0.05561 0.05599 0.05673 0.05697 Eigenvalues --- 0.05766 0.07059 0.07095 0.07287 0.09755 Eigenvalues --- 0.13138 0.15385 0.15768 0.15982 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16068 Eigenvalues --- 0.16090 0.16182 0.16596 0.17006 0.22133 Eigenvalues --- 0.22625 0.26027 0.27415 0.29414 0.30133 Eigenvalues --- 0.33021 0.33277 0.33479 0.33688 0.33843 Eigenvalues --- 0.34004 0.34051 0.34086 0.34144 0.34190 Eigenvalues --- 0.34319 0.34374 0.34882 0.35855 0.40880 Eigenvalues --- 0.42770 0.68756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.60894056D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24266 -0.05850 -0.16759 -0.01658 Iteration 1 RMS(Cart)= 0.01403556 RMS(Int)= 0.00008677 Iteration 2 RMS(Cart)= 0.00011263 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05888 -0.00017 0.00031 -0.00026 0.00005 2.05893 R2 2.05978 -0.00011 0.00024 -0.00014 0.00010 2.05988 R3 2.06168 -0.00012 0.00024 -0.00016 0.00008 2.06176 R4 2.87926 -0.00016 0.00024 -0.00033 -0.00009 2.87917 R5 2.92600 -0.00002 0.00001 0.00004 0.00005 2.92605 R6 2.87514 -0.00003 -0.00009 -0.00021 -0.00030 2.87484 R7 2.71638 -0.00006 0.00030 0.00004 0.00034 2.71671 R8 2.06603 -0.00016 0.00017 -0.00042 -0.00025 2.06578 R9 2.06562 -0.00007 0.00027 0.00005 0.00032 2.06595 R10 2.80727 -0.00003 0.00010 0.00003 0.00013 2.80739 R11 2.04608 -0.00012 0.00020 -0.00022 -0.00002 2.04606 R12 2.80425 -0.00012 0.00023 -0.00017 0.00006 2.80431 R13 2.06485 -0.00014 0.00022 -0.00029 -0.00006 2.06479 R14 2.07456 -0.00014 0.00024 -0.00024 0.00000 2.07456 R15 2.06052 -0.00010 0.00025 -0.00009 0.00016 2.06068 R16 2.05967 -0.00011 0.00022 -0.00018 0.00003 2.05971 R17 2.05776 -0.00010 0.00025 -0.00009 0.00016 2.05792 R18 2.05925 -0.00012 0.00023 -0.00016 0.00007 2.05932 R19 2.69131 0.00026 -0.00006 0.00018 0.00012 2.69144 R20 1.81826 -0.00045 0.00060 -0.00042 0.00019 1.81845 A1 1.88392 0.00006 -0.00026 0.00026 0.00000 1.88391 A2 1.90323 -0.00001 0.00012 -0.00004 0.00007 1.90330 A3 1.93861 -0.00002 0.00011 0.00003 0.00014 1.93875 A4 1.88913 0.00001 -0.00002 -0.00003 -0.00005 1.88908 A5 1.92226 -0.00006 0.00017 -0.00018 -0.00001 1.92225 A6 1.92551 0.00002 -0.00011 -0.00005 -0.00016 1.92535 A7 1.92622 0.00005 -0.00013 0.00025 0.00012 1.92634 A8 1.93875 0.00001 0.00020 0.00006 0.00026 1.93901 A9 1.92889 -0.00005 0.00002 -0.00042 -0.00040 1.92849 A10 1.95023 -0.00006 0.00001 -0.00032 -0.00031 1.94992 A11 1.93267 0.00003 -0.00002 0.00039 0.00037 1.93304 A12 1.78305 0.00002 -0.00008 0.00001 -0.00006 1.78298 A13 1.85925 -0.00004 0.00025 -0.00035 -0.00010 1.85914 A14 1.86645 0.00001 -0.00042 0.00013 -0.00029 1.86617 A15 2.01814 0.00006 -0.00013 0.00033 0.00020 2.01833 A16 1.86991 0.00000 0.00025 -0.00005 0.00020 1.87011 A17 1.92421 -0.00003 0.00002 -0.00060 -0.00059 1.92363 A18 1.91917 0.00000 0.00007 0.00051 0.00058 1.91975 A19 2.06987 -0.00004 0.00009 0.00010 0.00019 2.07006 A20 2.12525 0.00010 -0.00009 0.00042 0.00033 2.12558 A21 2.07307 -0.00005 0.00007 -0.00005 0.00002 2.07309 A22 1.94094 0.00000 0.00000 -0.00009 -0.00009 1.94085 A23 1.94429 -0.00001 0.00025 0.00018 0.00043 1.94472 A24 1.95127 -0.00001 -0.00017 -0.00017 -0.00034 1.95093 A25 1.84788 0.00001 -0.00008 -0.00011 -0.00019 1.84768 A26 1.89779 0.00001 0.00006 0.00014 0.00020 1.89799 A27 1.87745 0.00001 -0.00006 0.00005 0.00000 1.87745 A28 1.91240 0.00001 -0.00003 0.00002 -0.00001 1.91239 A29 1.93112 0.00001 -0.00016 -0.00012 -0.00028 1.93084 A30 1.93076 0.00001 0.00005 0.00016 0.00021 1.93097 A31 1.89423 -0.00001 -0.00001 -0.00023 -0.00023 1.89399 A32 1.89611 -0.00001 0.00013 0.00003 0.00016 1.89627 A33 1.89848 0.00000 0.00002 0.00013 0.00015 1.89863 A34 1.92025 -0.00005 -0.00021 -0.00003 -0.00024 1.92000 A35 1.77060 -0.00009 -0.00010 -0.00024 -0.00034 1.77027 D1 0.96255 0.00004 -0.00152 -0.00031 -0.00183 0.96072 D2 3.13563 0.00001 -0.00146 -0.00050 -0.00195 3.13367 D3 -1.18120 0.00000 -0.00142 -0.00069 -0.00211 -1.18331 D4 -1.12367 0.00002 -0.00137 -0.00054 -0.00191 -1.12558 D5 1.04941 -0.00002 -0.00130 -0.00073 -0.00203 1.04737 D6 3.01577 -0.00002 -0.00127 -0.00092 -0.00219 3.01358 D7 3.07514 0.00002 -0.00138 -0.00037 -0.00175 3.07339 D8 -1.03497 -0.00001 -0.00131 -0.00056 -0.00187 -1.03684 D9 0.93139 -0.00001 -0.00128 -0.00075 -0.00203 0.92937 D10 0.97909 -0.00001 -0.00111 -0.00794 -0.00904 0.97004 D11 -1.01602 0.00001 -0.00131 -0.00777 -0.00909 -1.02511 D12 3.12363 -0.00004 -0.00099 -0.00876 -0.00975 3.11388 D13 -1.18739 -0.00001 -0.00129 -0.00797 -0.00925 -1.19665 D14 3.10068 0.00000 -0.00149 -0.00781 -0.00930 3.09138 D15 0.95715 -0.00004 -0.00116 -0.00879 -0.00996 0.94719 D16 3.12062 -0.00001 -0.00119 -0.00803 -0.00921 3.11141 D17 1.12551 0.00000 -0.00139 -0.00787 -0.00926 1.11625 D18 -1.01802 -0.00005 -0.00107 -0.00885 -0.00992 -1.02794 D19 -1.13402 -0.00002 -0.00001 -0.00027 -0.00028 -1.13429 D20 3.06121 -0.00001 0.00011 0.00008 0.00019 3.06140 D21 0.95605 -0.00003 0.00016 -0.00011 0.00005 0.95610 D22 1.02542 0.00000 -0.00002 -0.00013 -0.00015 1.02527 D23 -1.06253 0.00001 0.00010 0.00021 0.00031 -1.06222 D24 3.11549 0.00000 0.00015 0.00003 0.00017 3.11567 D25 3.09211 0.00002 -0.00009 0.00019 0.00010 3.09221 D26 1.00415 0.00003 0.00004 0.00053 0.00056 1.00472 D27 -1.10101 0.00001 0.00008 0.00034 0.00042 -1.10058 D28 1.08917 0.00001 -0.00065 -0.00175 -0.00240 1.08677 D29 -1.05081 -0.00004 -0.00048 -0.00205 -0.00254 -1.05335 D30 -3.12993 0.00000 -0.00045 -0.00186 -0.00231 -3.13224 D31 -1.53775 -0.00001 -0.00594 -0.01259 -0.01853 -1.55628 D32 1.41629 0.00001 -0.00544 -0.00970 -0.01515 1.40115 D33 0.57206 -0.00005 -0.00570 -0.01328 -0.01898 0.55308 D34 -2.75708 -0.00003 -0.00520 -0.01040 -0.01560 -2.77268 D35 2.63005 -0.00007 -0.00534 -0.01340 -0.01874 2.61131 D36 -0.69910 -0.00005 -0.00484 -0.01052 -0.01536 -0.71445 D37 0.68479 -0.00002 -0.00144 -0.00449 -0.00593 0.67885 D38 -1.37214 -0.00002 -0.00150 -0.00441 -0.00591 -1.37805 D39 2.80978 -0.00002 -0.00149 -0.00449 -0.00597 2.80381 D40 -2.64469 0.00000 -0.00094 -0.00159 -0.00253 -2.64721 D41 1.58157 0.00000 -0.00100 -0.00150 -0.00250 1.57907 D42 -0.51970 0.00000 -0.00098 -0.00158 -0.00257 -0.52226 D43 -1.87278 0.00003 -0.00306 0.00665 0.00359 -1.86919 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.057039 0.001800 NO RMS Displacement 0.014058 0.001200 NO Predicted change in Energy=-3.015690D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.918846 0.715585 1.524059 2 6 0 -2.041332 -0.077161 0.786735 3 1 0 -2.326267 -0.986636 1.315752 4 1 0 -2.851769 0.190667 0.107161 5 6 0 -0.751782 -0.305434 0.008099 6 6 0 0.420820 -0.589288 0.978653 7 1 0 0.114952 -1.438094 1.595890 8 1 0 0.503276 0.277203 1.640162 9 6 0 1.732516 -0.866294 0.338533 10 1 0 1.977972 -1.888890 0.080944 11 6 0 2.604188 0.225457 -0.161924 12 1 0 2.587223 1.085166 0.512219 13 1 0 2.259386 0.599952 -1.134574 14 1 0 3.636455 -0.104396 -0.283322 15 6 0 -0.919152 -1.419840 -1.013878 16 1 0 -1.098591 -2.363568 -0.498928 17 1 0 -0.020567 -1.522246 -1.620498 18 1 0 -1.764359 -1.214996 -1.670542 19 8 0 -0.459807 0.828692 -0.825729 20 8 0 -0.256552 1.985916 -0.020745 21 1 0 -1.063749 2.481151 -0.191510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089539 0.000000 3 H 1.762651 1.090043 0.000000 4 H 1.775805 1.091036 1.767170 0.000000 5 C 2.168560 1.523589 2.157080 2.160064 0.000000 6 C 2.733897 2.522162 2.796069 3.475293 1.548400 7 H 2.963078 2.675152 2.498368 3.697379 2.134298 8 H 2.464210 2.707202 3.115901 3.689703 2.139688 9 C 4.152139 3.881437 4.176500 4.710241 2.568168 10 H 4.904188 4.464898 4.567853 5.258483 3.156611 11 C 4.851866 4.751041 5.287918 5.462700 3.401954 12 H 4.633041 4.780156 5.392626 5.526920 3.651967 13 H 4.953718 4.758791 5.435952 5.275730 3.345529 14 H 5.899183 5.777805 6.236139 6.506657 4.402495 15 C 3.464181 2.510834 2.755869 2.754173 1.521299 16 H 3.774450 2.787355 2.587700 3.156753 2.147852 17 H 4.301114 3.459268 3.771564 3.732905 2.160471 18 H 3.735837 2.722057 3.047268 2.513678 2.161122 19 O 2.768228 2.433481 3.371205 2.645532 1.437623 20 O 2.600650 2.844952 3.860830 3.158232 2.344434 21 H 2.606068 2.908194 3.986394 2.921051 2.811090 6 7 8 9 10 6 C 0.000000 7 H 1.093165 0.000000 8 H 1.093252 1.759262 0.000000 9 C 1.485609 2.127067 2.124349 0.000000 10 H 2.218011 2.443179 3.049238 1.082729 0.000000 11 C 2.594576 3.471831 2.768398 1.483978 2.218466 12 H 2.777528 3.695039 2.503577 2.137496 3.066300 13 H 3.043082 4.025875 3.299584 2.144182 2.784064 14 H 3.488267 4.208464 3.696244 2.142936 2.463265 15 C 2.540772 2.807240 3.456471 3.027667 3.132406 16 H 2.764042 2.591805 3.757041 3.310338 3.166514 17 H 2.796573 3.220342 3.760896 2.709497 2.650187 18 H 3.490666 3.775071 4.281307 4.047975 4.186511 19 O 2.458040 3.366438 2.704124 3.005788 3.761658 20 O 2.844170 3.804651 2.501130 3.495794 4.474099 21 H 3.605665 4.465940 3.266187 4.393796 5.331375 11 12 13 14 15 11 C 0.000000 12 H 1.092638 0.000000 13 H 1.097808 1.747810 0.000000 14 H 1.090465 1.774495 1.765518 0.000000 15 C 3.980798 4.571509 3.767922 4.797672 0.000000 16 H 4.530695 5.147952 4.523550 5.250809 1.089951 17 H 3.474369 4.260006 3.152465 4.143929 1.089004 18 H 4.840974 5.384372 4.446551 5.685648 1.089745 19 O 3.192584 3.337705 2.746219 4.236061 2.302671 20 O 3.361991 3.030257 3.080821 4.426495 3.608951 21 H 4.306135 3.971601 3.933384 5.365203 3.989353 16 17 18 19 20 16 H 0.000000 17 H 1.768580 0.000000 18 H 1.770633 1.771360 0.000000 19 O 3.271905 2.520218 2.567532 0.000000 20 O 4.455973 3.862914 3.903991 1.424247 0.000000 21 H 4.854588 4.376920 4.042263 1.870188 0.962282 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.959052 0.669130 1.500491 2 6 0 -2.056551 -0.124543 0.760443 3 1 0 -2.327930 -1.040923 1.284651 4 1 0 -2.864950 0.127412 0.072424 5 6 0 -0.753942 -0.323847 -0.004286 6 6 0 0.413652 -0.584733 0.978672 7 1 0 0.119085 -1.441080 1.590971 8 1 0 0.470402 0.281973 1.642600 9 6 0 1.737908 -0.832570 0.352608 10 1 0 2.007838 -1.849208 0.095924 11 6 0 2.591674 0.278428 -0.136225 12 1 0 2.549036 1.136221 0.539224 13 1 0 2.249743 0.647492 -1.111959 14 1 0 3.631985 -0.029216 -0.246785 15 6 0 -0.886345 -1.439485 -1.030041 16 1 0 -1.051378 -2.387843 -0.518794 17 1 0 0.020842 -1.521588 -1.626865 18 1 0 -1.728420 -1.251282 -1.695648 19 8 0 -0.476932 0.817897 -0.832806 20 8 0 -0.307170 1.977543 -0.023557 21 1 0 -1.122766 2.455894 -0.202357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5535323 1.6627342 1.3269636 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 420.3217649637 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 420.3079583389 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p10-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000405 0.001215 -0.004758 Ang= -0.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795915802 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000014862 -0.000105464 -0.000169344 2 6 -0.000057018 0.000009402 0.000075651 3 1 0.000052696 0.000091732 -0.000112734 4 1 0.000094413 -0.000024238 0.000101208 5 6 -0.000092367 0.000100545 0.000124630 6 6 0.000026993 -0.000039555 -0.000023377 7 1 0.000034932 0.000114375 -0.000067714 8 1 -0.000015510 -0.000127326 -0.000025423 9 6 0.000016719 0.000052801 -0.000028550 10 1 -0.000028204 0.000126229 0.000044035 11 6 0.000033140 0.000010846 -0.000007792 12 1 0.000010433 -0.000115470 -0.000091377 13 1 0.000040079 -0.000054924 0.000111115 14 1 -0.000123497 0.000058689 0.000012053 15 6 -0.000009156 -0.000083436 -0.000131510 16 1 0.000027207 0.000096662 -0.000071776 17 1 -0.000119097 -0.000017010 0.000078688 18 1 0.000092779 -0.000037547 0.000099902 19 8 -0.000032504 -0.000256079 0.000007774 20 8 -0.000388154 0.000475884 -0.000017722 21 1 0.000450977 -0.000276115 0.000092264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475884 RMS 0.000129692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537368 RMS 0.000083203 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= -2.88D-06 DEPred=-3.02D-06 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 5.25D-02 DXNew= 8.4853D-01 1.5752D-01 Trust test= 9.54D-01 RLast= 5.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.00332 0.00347 0.00386 0.00669 Eigenvalues --- 0.00853 0.00908 0.01171 0.04074 0.04433 Eigenvalues --- 0.05515 0.05562 0.05615 0.05677 0.05712 Eigenvalues --- 0.05758 0.07097 0.07129 0.07289 0.09756 Eigenvalues --- 0.13149 0.15494 0.15776 0.15976 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16034 Eigenvalues --- 0.16110 0.16164 0.16769 0.16964 0.22132 Eigenvalues --- 0.22900 0.26357 0.27710 0.29403 0.30356 Eigenvalues --- 0.33045 0.33288 0.33546 0.33712 0.33852 Eigenvalues --- 0.34022 0.34075 0.34104 0.34175 0.34223 Eigenvalues --- 0.34318 0.34567 0.34820 0.35376 0.39415 Eigenvalues --- 0.43421 0.63187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.62463106D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95663 0.22339 -0.46286 0.22603 0.05680 Iteration 1 RMS(Cart)= 0.00215669 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05893 -0.00019 -0.00030 -0.00018 -0.00048 2.05845 R2 2.05988 -0.00015 -0.00020 -0.00016 -0.00037 2.05952 R3 2.06176 -0.00014 -0.00021 -0.00014 -0.00035 2.06141 R4 2.87917 -0.00012 -0.00045 0.00012 -0.00033 2.87884 R5 2.92605 -0.00005 -0.00009 -0.00014 -0.00023 2.92582 R6 2.87484 0.00005 -0.00010 0.00025 0.00014 2.87498 R7 2.71671 -0.00008 -0.00002 -0.00020 -0.00022 2.71650 R8 2.06578 -0.00014 -0.00022 -0.00014 -0.00036 2.06543 R9 2.06595 -0.00012 -0.00026 0.00001 -0.00026 2.06569 R10 2.80739 -0.00008 -0.00019 0.00000 -0.00019 2.80720 R11 2.04606 -0.00014 -0.00021 -0.00012 -0.00033 2.04573 R12 2.80431 -0.00011 -0.00030 0.00003 -0.00026 2.80405 R13 2.06479 -0.00015 -0.00022 -0.00017 -0.00039 2.06440 R14 2.07456 -0.00013 -0.00023 -0.00012 -0.00035 2.07421 R15 2.06068 -0.00014 -0.00020 -0.00014 -0.00034 2.06034 R16 2.05971 -0.00012 -0.00018 -0.00014 -0.00032 2.05939 R17 2.05792 -0.00014 -0.00023 -0.00010 -0.00033 2.05759 R18 2.05932 -0.00014 -0.00020 -0.00016 -0.00036 2.05896 R19 2.69144 0.00021 0.00049 0.00009 0.00057 2.69201 R20 1.81845 -0.00054 -0.00053 -0.00034 -0.00087 1.81758 A1 1.88391 0.00006 0.00030 0.00014 0.00044 1.88435 A2 1.90330 -0.00001 -0.00004 -0.00013 -0.00017 1.90313 A3 1.93875 -0.00002 -0.00018 0.00013 -0.00006 1.93869 A4 1.88908 0.00000 0.00007 -0.00012 -0.00004 1.88904 A5 1.92225 -0.00005 -0.00021 -0.00001 -0.00022 1.92203 A6 1.92535 0.00003 0.00007 -0.00001 0.00006 1.92541 A7 1.92634 0.00004 0.00014 0.00019 0.00033 1.92667 A8 1.93901 -0.00004 -0.00027 0.00018 -0.00009 1.93892 A9 1.92849 0.00002 -0.00016 0.00045 0.00029 1.92878 A10 1.94992 0.00001 0.00001 -0.00016 -0.00015 1.94977 A11 1.93304 -0.00004 0.00016 -0.00040 -0.00025 1.93279 A12 1.78298 0.00001 0.00012 -0.00029 -0.00017 1.78281 A13 1.85914 -0.00001 -0.00002 -0.00010 -0.00012 1.85902 A14 1.86617 0.00001 0.00012 0.00006 0.00017 1.86634 A15 2.01833 0.00003 0.00006 0.00011 0.00017 2.01851 A16 1.87011 -0.00002 -0.00012 -0.00020 -0.00032 1.86979 A17 1.92363 0.00001 -0.00001 0.00001 0.00000 1.92363 A18 1.91975 -0.00002 -0.00004 0.00009 0.00005 1.91980 A19 2.07006 -0.00003 0.00003 -0.00019 -0.00016 2.06990 A20 2.12558 0.00006 -0.00002 0.00039 0.00038 2.12596 A21 2.07309 -0.00003 -0.00005 -0.00005 -0.00010 2.07299 A22 1.94085 0.00001 -0.00009 0.00018 0.00008 1.94093 A23 1.94472 -0.00002 -0.00013 0.00007 -0.00006 1.94466 A24 1.95093 0.00002 0.00007 0.00001 0.00007 1.95100 A25 1.84768 0.00001 0.00004 0.00001 0.00005 1.84774 A26 1.89799 -0.00001 0.00005 -0.00015 -0.00010 1.89789 A27 1.87745 -0.00001 0.00007 -0.00012 -0.00006 1.87740 A28 1.91239 0.00001 0.00009 -0.00013 -0.00004 1.91235 A29 1.93084 0.00003 -0.00003 0.00028 0.00025 1.93109 A30 1.93097 -0.00001 -0.00005 0.00004 -0.00001 1.93096 A31 1.89399 -0.00003 -0.00001 -0.00020 -0.00021 1.89379 A32 1.89627 -0.00001 -0.00008 -0.00005 -0.00013 1.89615 A33 1.89863 0.00000 0.00007 0.00005 0.00012 1.89875 A34 1.92000 0.00016 0.00046 -0.00018 0.00029 1.92029 A35 1.77027 0.00000 -0.00020 0.00009 -0.00011 1.77015 D1 0.96072 0.00001 0.00053 0.00006 0.00059 0.96131 D2 3.13367 0.00001 0.00045 0.00012 0.00058 3.13425 D3 -1.18331 0.00002 0.00035 0.00014 0.00048 -1.18282 D4 -1.12558 -0.00001 0.00041 -0.00018 0.00023 -1.12536 D5 1.04737 -0.00001 0.00033 -0.00012 0.00021 1.04758 D6 3.01358 -0.00001 0.00022 -0.00011 0.00012 3.01370 D7 3.07339 -0.00001 0.00040 -0.00002 0.00038 3.07377 D8 -1.03684 0.00000 0.00032 0.00004 0.00036 -1.03648 D9 0.92937 0.00000 0.00022 0.00005 0.00027 0.92964 D10 0.97004 -0.00002 0.00260 -0.00035 0.00225 0.97230 D11 -1.02511 0.00001 0.00270 -0.00010 0.00260 -1.02251 D12 3.11388 0.00000 0.00262 -0.00034 0.00228 3.11616 D13 -1.19665 0.00000 0.00285 -0.00061 0.00223 -1.19441 D14 3.09138 0.00003 0.00294 -0.00036 0.00258 3.09396 D15 0.94719 0.00002 0.00286 -0.00060 0.00226 0.94946 D16 3.11141 0.00001 0.00260 0.00007 0.00268 3.11409 D17 1.11625 0.00003 0.00270 0.00032 0.00302 1.11928 D18 -1.02794 0.00003 0.00262 0.00009 0.00271 -1.02523 D19 -1.13429 0.00000 -0.00026 -0.00020 -0.00046 -1.13476 D20 3.06140 0.00000 -0.00030 -0.00004 -0.00034 3.06106 D21 0.95610 -0.00002 -0.00033 -0.00032 -0.00065 0.95545 D22 1.02527 0.00002 -0.00027 0.00006 -0.00021 1.02506 D23 -1.06222 0.00003 -0.00031 0.00022 -0.00009 -1.06231 D24 3.11567 0.00001 -0.00034 -0.00006 -0.00040 3.11527 D25 3.09221 -0.00002 -0.00002 -0.00065 -0.00067 3.09154 D26 1.00472 -0.00001 -0.00005 -0.00049 -0.00054 1.00417 D27 -1.10058 -0.00003 -0.00009 -0.00076 -0.00085 -1.10144 D28 1.08677 0.00004 -0.00032 0.00199 0.00167 1.08844 D29 -1.05335 0.00001 -0.00049 0.00172 0.00123 -1.05212 D30 -3.13224 0.00001 -0.00064 0.00225 0.00161 -3.13063 D31 -1.55628 -0.00001 0.00130 -0.00287 -0.00157 -1.55785 D32 1.40115 0.00000 0.00113 -0.00196 -0.00084 1.40031 D33 0.55308 0.00000 0.00131 -0.00291 -0.00160 0.55148 D34 -2.77268 0.00001 0.00113 -0.00200 -0.00087 -2.77354 D35 2.61131 -0.00002 0.00113 -0.00309 -0.00197 2.60934 D36 -0.71445 -0.00002 0.00096 -0.00219 -0.00123 -0.71568 D37 0.67885 0.00000 0.00019 -0.00088 -0.00069 0.67816 D38 -1.37805 0.00000 0.00027 -0.00105 -0.00078 -1.37883 D39 2.80381 0.00000 0.00023 -0.00094 -0.00072 2.80309 D40 -2.64721 0.00000 0.00002 0.00002 0.00004 -2.64718 D41 1.57907 0.00000 0.00011 -0.00015 -0.00005 1.57902 D42 -0.52226 0.00000 0.00006 -0.00005 0.00002 -0.52225 D43 -1.86919 -0.00001 0.00107 -0.00430 -0.00323 -1.87242 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.011346 0.001800 NO RMS Displacement 0.002157 0.001200 NO Predicted change in Energy=-8.144332D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.918508 0.716005 1.523503 2 6 0 -2.041371 -0.076992 0.786891 3 1 0 -2.326457 -0.986107 1.316047 4 1 0 -2.851679 0.190817 0.107457 5 6 0 -0.752151 -0.306119 0.008296 6 6 0 0.420559 -0.590576 0.978344 7 1 0 0.115308 -1.440503 1.594009 8 1 0 0.502186 0.274551 1.641515 9 6 0 1.732531 -0.865426 0.338092 10 1 0 1.979323 -1.887475 0.080344 11 6 0 2.603217 0.227331 -0.161471 12 1 0 2.584980 1.086695 0.512748 13 1 0 2.258632 0.601588 -1.134081 14 1 0 3.635768 -0.101223 -0.282352 15 6 0 -0.920384 -1.420648 -1.013519 16 1 0 -1.099880 -2.364087 -0.498413 17 1 0 -0.022329 -1.523707 -1.620498 18 1 0 -1.765793 -1.215715 -1.669582 19 8 0 -0.459297 0.827379 -0.825880 20 8 0 -0.252896 1.984745 -0.021363 21 1 0 -1.057745 2.482414 -0.193535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089283 0.000000 3 H 1.762568 1.089849 0.000000 4 H 1.775336 1.090849 1.766833 0.000000 5 C 2.168174 1.523416 2.156626 2.159813 0.000000 6 C 2.734151 2.522206 2.795815 3.475134 1.548276 7 H 2.965115 2.676166 2.499191 3.697845 2.133964 8 H 2.463446 2.706224 3.113906 3.689005 2.139614 9 C 4.151651 3.881415 4.176882 4.709971 2.568119 10 H 4.904477 4.465762 4.569372 5.259145 3.157029 11 C 4.850148 4.750179 5.287455 5.461643 3.401748 12 H 4.630382 4.778331 5.391105 5.524864 3.651144 13 H 4.952206 4.758217 5.435710 5.274981 3.345709 14 H 5.897368 5.777004 6.235866 6.505706 4.402306 15 C 3.463816 2.510677 2.755494 2.753781 1.521376 16 H 3.774290 2.787331 2.587583 3.156487 2.147767 17 H 4.300761 3.459051 3.771115 3.732377 2.160585 18 H 3.735058 2.721560 3.046481 2.513036 2.161043 19 O 2.767906 2.433490 3.370885 2.645717 1.437508 20 O 2.602033 2.846521 3.861902 3.160451 2.344823 21 H 2.609469 2.911926 3.989875 2.925784 2.812479 6 7 8 9 10 6 C 0.000000 7 H 1.092977 0.000000 8 H 1.093117 1.758790 0.000000 9 C 1.485509 2.126840 2.124197 0.000000 10 H 2.217678 2.442440 3.048532 1.082554 0.000000 11 C 2.594638 3.471753 2.768993 1.483838 2.218135 12 H 2.777541 3.695286 2.504341 2.137277 3.065858 13 H 3.043370 4.025723 3.300907 2.143876 2.783572 14 H 3.488035 4.208092 3.696188 2.142725 2.462937 15 C 2.540604 2.805754 3.456388 3.028710 3.134129 16 H 2.763673 2.589965 3.756105 3.311839 3.169165 17 H 2.796580 3.218527 3.761593 2.710893 2.651755 18 H 3.490335 3.773605 4.281120 4.048669 4.188006 19 O 2.457634 3.365906 2.705200 3.004086 3.760125 20 O 2.843454 3.804908 2.502014 3.492078 4.470708 21 H 3.605821 4.467734 3.267331 4.390478 5.328669 11 12 13 14 15 11 C 0.000000 12 H 1.092434 0.000000 13 H 1.097624 1.747535 0.000000 14 H 1.090285 1.774116 1.765188 0.000000 15 C 3.982159 4.572072 3.769631 4.799376 0.000000 16 H 4.532318 5.148645 4.525362 5.252961 1.089784 17 H 3.476836 4.261807 3.155355 4.146779 1.088828 18 H 4.842007 5.384504 4.448072 5.687122 1.089556 19 O 3.190689 3.335685 2.744651 4.234063 2.302485 20 O 3.356415 3.024121 3.075555 4.420530 3.609241 21 H 4.299892 3.964381 3.926893 5.358371 3.990631 16 17 18 19 20 16 H 0.000000 17 H 1.768170 0.000000 18 H 1.770264 1.771139 0.000000 19 O 3.271550 2.519913 2.567683 0.000000 20 O 4.456153 3.862594 3.904924 1.424551 0.000000 21 H 4.856264 4.376907 4.044280 1.870064 0.961821 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.957252 0.674021 1.500322 2 6 0 -2.057042 -0.119517 0.760810 3 1 0 -2.330661 -1.035025 1.284974 4 1 0 -2.864790 0.134455 0.073065 5 6 0 -0.755285 -0.322533 -0.004049 6 6 0 0.411916 -0.586953 0.978236 7 1 0 0.116072 -1.443857 1.588801 8 1 0 0.469919 0.278086 1.644004 9 6 0 1.735771 -0.835562 0.351868 10 1 0 2.004642 -1.852194 0.094787 11 6 0 2.591056 0.274545 -0.135906 12 1 0 2.549207 1.131912 0.539801 13 1 0 2.250114 0.644389 -1.111484 14 1 0 3.630893 -0.034187 -0.246110 15 6 0 -0.891237 -1.437768 -1.029891 16 1 0 -1.058489 -2.385569 -0.518688 17 1 0 0.015189 -1.522505 -1.627184 18 1 0 -1.733144 -1.247375 -1.694779 19 8 0 -0.474805 0.818142 -0.832676 20 8 0 -0.299128 1.977409 -0.023613 21 1 0 -1.111310 2.460174 -0.203604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5540246 1.6634748 1.3274140 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 420.3629159146 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 420.3491097402 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p10-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000050 -0.000054 0.001211 Ang= -0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795916794 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004164 -0.000000113 -0.000035647 2 6 0.000000645 -0.000002263 0.000001262 3 1 0.000013274 0.000005352 -0.000016811 4 1 0.000014782 -0.000001260 0.000015516 5 6 0.000008536 0.000093739 0.000023516 6 6 0.000002472 -0.000025039 -0.000007466 7 1 0.000010084 0.000010451 -0.000000442 8 1 0.000001696 -0.000029883 0.000006202 9 6 0.000000548 0.000034208 -0.000010844 10 1 -0.000001626 0.000011687 0.000008346 11 6 0.000006852 -0.000007937 0.000005253 12 1 -0.000001010 -0.000011981 -0.000015854 13 1 0.000006822 -0.000009381 0.000014649 14 1 -0.000013594 0.000004848 0.000000569 15 6 -0.000001034 -0.000031131 -0.000040021 16 1 -0.000002646 0.000006116 -0.000005411 17 1 -0.000018280 0.000001018 0.000021091 18 1 0.000007804 -0.000006588 0.000014294 19 8 -0.000039232 -0.000069176 -0.000018267 20 8 -0.000060577 0.000096486 0.000032829 21 1 0.000060318 -0.000069150 0.000007236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096486 RMS 0.000027889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088229 RMS 0.000018404 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= -9.92D-07 DEPred=-8.14D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 9.81D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00324 0.00335 0.00401 0.00695 Eigenvalues --- 0.00853 0.00907 0.01286 0.04107 0.04482 Eigenvalues --- 0.05460 0.05521 0.05563 0.05657 0.05693 Eigenvalues --- 0.05754 0.07097 0.07274 0.07458 0.09766 Eigenvalues --- 0.13146 0.15453 0.15767 0.15948 0.15988 Eigenvalues --- 0.15995 0.16000 0.16000 0.16017 0.16066 Eigenvalues --- 0.16108 0.16197 0.16857 0.17080 0.21851 Eigenvalues --- 0.22527 0.26279 0.27922 0.29026 0.30598 Eigenvalues --- 0.33059 0.33218 0.33514 0.33718 0.33834 Eigenvalues --- 0.34013 0.34030 0.34093 0.34177 0.34212 Eigenvalues --- 0.34303 0.34483 0.34836 0.35566 0.37052 Eigenvalues --- 0.43617 0.52614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.77088872D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00804 0.09732 -0.09330 -0.10400 0.09194 Iteration 1 RMS(Cart)= 0.00077640 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05845 -0.00002 -0.00009 -0.00001 -0.00010 2.05835 R2 2.05952 -0.00002 -0.00006 -0.00002 -0.00008 2.05944 R3 2.06141 -0.00002 -0.00006 -0.00002 -0.00008 2.06132 R4 2.87884 -0.00005 -0.00009 -0.00007 -0.00016 2.87868 R5 2.92582 0.00002 0.00004 -0.00003 0.00001 2.92583 R6 2.87498 0.00003 0.00000 0.00013 0.00012 2.87511 R7 2.71650 -0.00005 -0.00003 -0.00009 -0.00012 2.71637 R8 2.06543 -0.00001 -0.00009 0.00003 -0.00006 2.06536 R9 2.06569 -0.00002 -0.00004 -0.00002 -0.00006 2.06564 R10 2.80720 -0.00001 0.00000 -0.00004 -0.00004 2.80717 R11 2.04573 -0.00001 -0.00007 0.00001 -0.00006 2.04567 R12 2.80405 -0.00002 -0.00006 -0.00001 -0.00007 2.80398 R13 2.06440 -0.00002 -0.00008 -0.00001 -0.00009 2.06431 R14 2.07421 -0.00002 -0.00007 -0.00001 -0.00008 2.07413 R15 2.06034 -0.00001 -0.00005 -0.00001 -0.00006 2.06028 R16 2.05939 -0.00001 -0.00006 0.00002 -0.00004 2.05935 R17 2.05759 -0.00003 -0.00006 -0.00004 -0.00009 2.05749 R18 2.05896 -0.00002 -0.00006 -0.00001 -0.00007 2.05889 R19 2.69201 0.00005 0.00003 0.00019 0.00022 2.69223 R20 1.81758 -0.00009 -0.00016 -0.00005 -0.00021 1.81736 A1 1.88435 0.00002 0.00009 0.00013 0.00022 1.88457 A2 1.90313 0.00000 -0.00003 -0.00006 -0.00009 1.90304 A3 1.93869 -0.00002 -0.00002 -0.00008 -0.00010 1.93859 A4 1.88904 0.00001 0.00000 0.00003 0.00003 1.88907 A5 1.92203 -0.00001 -0.00006 0.00001 -0.00005 1.92198 A6 1.92541 0.00001 0.00002 -0.00002 0.00000 1.92540 A7 1.92667 0.00001 0.00005 0.00001 0.00007 1.92674 A8 1.93892 0.00000 -0.00004 -0.00002 -0.00006 1.93886 A9 1.92878 -0.00003 -0.00009 -0.00004 -0.00012 1.92866 A10 1.94977 -0.00002 0.00000 -0.00013 -0.00013 1.94964 A11 1.93279 0.00002 0.00003 0.00020 0.00023 1.93302 A12 1.78281 0.00001 0.00003 -0.00002 0.00001 1.78283 A13 1.85902 0.00000 -0.00005 0.00005 0.00000 1.85902 A14 1.86634 0.00001 0.00004 0.00006 0.00010 1.86644 A15 2.01851 0.00002 0.00009 0.00003 0.00012 2.01863 A16 1.86979 -0.00001 -0.00006 -0.00012 -0.00018 1.86961 A17 1.92363 -0.00001 -0.00006 -0.00005 -0.00010 1.92353 A18 1.91980 -0.00001 0.00002 0.00002 0.00004 1.91984 A19 2.06990 -0.00002 0.00001 -0.00010 -0.00009 2.06981 A20 2.12596 0.00004 0.00005 0.00021 0.00026 2.12622 A21 2.07299 -0.00002 -0.00001 -0.00003 -0.00005 2.07294 A22 1.94093 0.00000 -0.00003 0.00009 0.00007 1.94100 A23 1.94466 0.00000 -0.00001 0.00002 0.00001 1.94467 A24 1.95100 0.00000 0.00002 -0.00005 -0.00003 1.95097 A25 1.84774 0.00000 -0.00002 0.00002 0.00000 1.84774 A26 1.89789 0.00000 0.00002 -0.00003 0.00000 1.89788 A27 1.87740 0.00000 0.00001 -0.00006 -0.00004 1.87735 A28 1.91235 0.00000 0.00002 -0.00004 -0.00002 1.91234 A29 1.93109 0.00000 0.00001 0.00000 0.00001 1.93110 A30 1.93096 0.00000 0.00002 -0.00001 0.00001 1.93097 A31 1.89379 0.00000 -0.00004 -0.00001 -0.00005 1.89374 A32 1.89615 0.00000 -0.00002 -0.00003 -0.00005 1.89610 A33 1.89875 0.00001 0.00001 0.00008 0.00009 1.89884 A34 1.92029 -0.00004 0.00008 -0.00019 -0.00011 1.92017 A35 1.77015 -0.00005 -0.00002 -0.00027 -0.00029 1.76987 D1 0.96131 0.00002 0.00007 0.00087 0.00094 0.96225 D2 3.13425 0.00001 0.00008 0.00069 0.00078 3.13502 D3 -1.18282 0.00000 0.00005 0.00064 0.00069 -1.18214 D4 -1.12536 0.00001 0.00001 0.00076 0.00076 -1.12459 D5 1.04758 0.00000 0.00002 0.00058 0.00060 1.04818 D6 3.01370 -0.00001 -0.00001 0.00052 0.00051 3.01421 D7 3.07377 0.00001 0.00003 0.00073 0.00076 3.07452 D8 -1.03648 0.00000 0.00004 0.00055 0.00059 -1.03589 D9 0.92964 -0.00001 0.00001 0.00049 0.00050 0.93014 D10 0.97230 0.00000 -0.00023 0.00082 0.00059 0.97289 D11 -1.02251 0.00001 -0.00016 0.00091 0.00075 -1.02177 D12 3.11616 0.00000 -0.00028 0.00082 0.00054 3.11670 D13 -1.19441 0.00001 -0.00022 0.00094 0.00071 -1.19370 D14 3.09396 0.00001 -0.00015 0.00102 0.00087 3.09483 D15 0.94946 0.00000 -0.00027 0.00093 0.00066 0.95011 D16 3.11409 -0.00001 -0.00029 0.00092 0.00064 3.11472 D17 1.11928 0.00000 -0.00021 0.00101 0.00079 1.12007 D18 -1.02523 -0.00001 -0.00034 0.00092 0.00058 -1.02465 D19 -1.13476 -0.00001 -0.00018 0.00038 0.00020 -1.13456 D20 3.06106 -0.00001 -0.00015 0.00041 0.00026 3.06132 D21 0.95545 -0.00001 -0.00018 0.00031 0.00013 0.95558 D22 1.02506 -0.00001 -0.00014 0.00028 0.00014 1.02520 D23 -1.06231 0.00000 -0.00011 0.00031 0.00020 -1.06210 D24 3.11527 -0.00001 -0.00014 0.00022 0.00008 3.11535 D25 3.09154 0.00002 -0.00008 0.00044 0.00036 3.09190 D26 1.00417 0.00002 -0.00005 0.00047 0.00042 1.00459 D27 -1.10144 0.00001 -0.00008 0.00037 0.00029 -1.10114 D28 1.08844 -0.00001 -0.00003 -0.00110 -0.00113 1.08731 D29 -1.05212 -0.00002 -0.00006 -0.00123 -0.00129 -1.05341 D30 -3.13063 -0.00001 -0.00010 -0.00115 -0.00125 -3.13188 D31 -1.55785 0.00000 -0.00128 -0.00023 -0.00151 -1.55936 D32 1.40031 0.00000 -0.00099 0.00024 -0.00075 1.39957 D33 0.55148 0.00000 -0.00132 -0.00018 -0.00151 0.54998 D34 -2.77354 0.00001 -0.00103 0.00029 -0.00075 -2.77429 D35 2.60934 -0.00002 -0.00142 -0.00035 -0.00176 2.60758 D36 -0.71568 -0.00001 -0.00113 0.00013 -0.00100 -0.71668 D37 0.67816 -0.00001 -0.00048 -0.00039 -0.00087 0.67729 D38 -1.37883 -0.00001 -0.00044 -0.00048 -0.00092 -1.37975 D39 2.80309 0.00000 -0.00046 -0.00039 -0.00085 2.80224 D40 -2.64718 0.00000 -0.00019 0.00008 -0.00011 -2.64729 D41 1.57902 0.00000 -0.00015 -0.00002 -0.00016 1.57885 D42 -0.52225 0.00000 -0.00017 0.00008 -0.00009 -0.52234 D43 -1.87242 0.00002 0.00251 -0.00121 0.00130 -1.87112 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003249 0.001800 NO RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-1.582865D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.918138 0.716865 1.522912 2 6 0 -2.041061 -0.076562 0.786850 3 1 0 -2.325998 -0.985450 1.316394 4 1 0 -2.851402 0.190894 0.107386 5 6 0 -0.751958 -0.305947 0.008301 6 6 0 0.420690 -0.590999 0.978257 7 1 0 0.115432 -1.441321 1.593314 8 1 0 0.502208 0.273551 1.642146 9 6 0 1.732767 -0.865461 0.338100 10 1 0 1.980113 -1.887537 0.081128 11 6 0 2.603360 0.227260 -0.161592 12 1 0 2.584360 1.087083 0.511945 13 1 0 2.259368 0.600665 -1.134693 14 1 0 3.636081 -0.101003 -0.281520 15 6 0 -0.920552 -1.420428 -1.013603 16 1 0 -1.100502 -2.363776 -0.498536 17 1 0 -0.022495 -1.523896 -1.620419 18 1 0 -1.765809 -1.215172 -1.669698 19 8 0 -0.459035 0.827511 -0.825792 20 8 0 -0.253949 1.985138 -0.021110 21 1 0 -1.059464 2.481531 -0.193212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089231 0.000000 3 H 1.762633 1.089808 0.000000 4 H 1.775202 1.090806 1.766787 0.000000 5 C 2.167987 1.523333 2.156486 2.159707 0.000000 6 C 2.734461 2.522202 2.795394 3.475106 1.548281 7 H 2.966164 2.676455 2.499016 3.697866 2.133941 8 H 2.463498 2.705980 3.112868 3.689041 2.139674 9 C 4.151704 3.881433 4.176725 4.709960 2.568206 10 H 4.904897 4.466264 4.569708 5.259668 3.157680 11 C 4.849867 4.750000 5.287124 5.461511 3.401667 12 H 4.629428 4.777464 5.390190 5.523978 3.650371 13 H 4.952568 4.758641 5.435915 5.275476 3.346113 14 H 5.896968 5.776846 6.235540 6.505681 4.402373 15 C 3.463685 2.510607 2.755607 2.753391 1.521440 16 H 3.774272 2.787152 2.587584 3.155809 2.147795 17 H 4.300582 3.458950 3.771064 3.732095 2.160612 18 H 3.734800 2.721548 3.046856 2.512680 2.161079 19 O 2.767244 2.433264 3.370659 2.645662 1.437443 20 O 2.600394 2.845555 3.860920 3.159524 2.344771 21 H 2.607001 2.909966 3.987854 2.923768 2.811620 6 7 8 9 10 6 C 0.000000 7 H 1.092944 0.000000 8 H 1.093088 1.758626 0.000000 9 C 1.485488 2.126723 2.124185 0.000000 10 H 2.217577 2.441895 3.048160 1.082522 0.000000 11 C 2.594774 3.471836 2.769559 1.483800 2.218043 12 H 2.777566 3.695645 2.504904 2.137255 3.065792 13 H 3.043905 4.025940 3.302341 2.143817 2.783407 14 H 3.487960 4.207900 3.696206 2.142645 2.462812 15 C 2.540549 2.805302 3.456417 3.029059 3.135361 16 H 2.763636 2.589451 3.755888 3.312450 3.170648 17 H 2.796395 3.217752 3.761710 2.711140 2.652911 18 H 3.490278 3.773256 4.281181 4.048900 4.189201 19 O 2.457779 3.365960 2.705842 3.004130 3.760776 20 O 2.844355 3.805710 2.503543 3.493134 4.472035 21 H 3.606056 4.467754 3.268416 4.391037 5.329451 11 12 13 14 15 11 C 0.000000 12 H 1.092387 0.000000 13 H 1.097582 1.747466 0.000000 14 H 1.090253 1.774050 1.765100 0.000000 15 C 3.982306 4.571577 3.769798 4.799972 0.000000 16 H 4.532725 5.148563 4.525631 5.253804 1.089761 17 H 3.477044 4.261441 3.155406 4.147583 1.088779 18 H 4.841966 5.383671 4.448095 5.687603 1.089518 19 O 3.190568 3.334542 2.745286 4.234187 2.302499 20 O 3.357690 3.024342 3.077921 4.421779 3.609333 21 H 4.301049 3.964743 3.929211 5.359611 3.989690 16 17 18 19 20 16 H 0.000000 17 H 1.768084 0.000000 18 H 1.770182 1.771125 0.000000 19 O 3.271527 2.520142 2.567565 0.000000 20 O 4.456191 3.863247 3.904555 1.424666 0.000000 21 H 4.855091 4.376720 4.042839 1.869881 0.961707 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.957191 0.673782 1.499769 2 6 0 -2.056631 -0.120257 0.760826 3 1 0 -2.329599 -1.035673 1.285406 4 1 0 -2.864562 0.132910 0.073068 5 6 0 -0.754899 -0.322845 -0.004024 6 6 0 0.412425 -0.587208 0.978137 7 1 0 0.117069 -1.444653 1.588121 8 1 0 0.469873 0.277295 1.644602 9 6 0 1.736492 -0.834724 0.351833 10 1 0 2.006452 -1.851234 0.095547 11 6 0 2.591070 0.275798 -0.136122 12 1 0 2.548012 1.133602 0.538880 13 1 0 2.250514 0.644597 -1.112183 14 1 0 3.631225 -0.032082 -0.245393 15 6 0 -0.890639 -1.438133 -1.029932 16 1 0 -1.057818 -2.385931 -0.518747 17 1 0 0.015824 -1.522802 -1.627088 18 1 0 -1.732523 -1.247884 -1.694828 19 8 0 -0.474992 0.817925 -0.832600 20 8 0 -0.301240 1.977539 -0.023416 21 1 0 -1.114330 2.458574 -0.203333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5538966 1.6633735 1.3272936 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 420.3586150964 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 420.3448093292 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p10-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 -0.000024 -0.000280 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795916942 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001935 0.000003124 0.000004174 2 6 -0.000000589 -0.000014574 0.000004886 3 1 -0.000000859 -0.000004897 0.000004952 4 1 -0.000009107 0.000000047 -0.000005403 5 6 0.000003567 0.000032802 -0.000025723 6 6 -0.000002096 -0.000002871 -0.000009939 7 1 -0.000000023 -0.000005377 0.000006107 8 1 0.000003439 0.000011802 0.000007799 9 6 -0.000003080 0.000013859 -0.000003564 10 1 0.000002113 -0.000007318 -0.000004394 11 6 -0.000005683 -0.000007168 0.000005124 12 1 -0.000004845 0.000009739 0.000003953 13 1 -0.000001980 0.000001414 -0.000008349 14 1 0.000008035 -0.000002847 -0.000001541 15 6 0.000001986 -0.000013130 0.000002515 16 1 -0.000002511 -0.000006613 0.000005340 17 1 0.000007813 0.000001856 -0.000002180 18 1 -0.000004600 0.000003100 -0.000002996 19 8 -0.000002358 -0.000013275 0.000024436 20 8 0.000030009 -0.000018684 -0.000003745 21 1 -0.000021168 0.000019011 -0.000001453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032802 RMS 0.000010141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027151 RMS 0.000006360 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= -1.49D-07 DEPred=-1.58D-07 R= 9.38D-01 Trust test= 9.38D-01 RLast= 5.31D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00303 0.00335 0.00431 0.00701 Eigenvalues --- 0.00848 0.00898 0.01499 0.04131 0.04461 Eigenvalues --- 0.05473 0.05517 0.05566 0.05660 0.05692 Eigenvalues --- 0.05754 0.07093 0.07283 0.07825 0.09748 Eigenvalues --- 0.13143 0.15672 0.15769 0.15925 0.15990 Eigenvalues --- 0.15996 0.16000 0.16009 0.16020 0.16088 Eigenvalues --- 0.16168 0.16264 0.16808 0.17445 0.21760 Eigenvalues --- 0.22669 0.26312 0.27975 0.29021 0.30268 Eigenvalues --- 0.33081 0.33295 0.33547 0.33726 0.33868 Eigenvalues --- 0.34026 0.34078 0.34104 0.34163 0.34225 Eigenvalues --- 0.34336 0.34493 0.34758 0.35409 0.36338 Eigenvalues --- 0.43852 0.54332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.47635472D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.78481 0.27076 -0.03814 -0.01481 -0.00262 Iteration 1 RMS(Cart)= 0.00032372 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05835 0.00001 0.00000 0.00001 0.00001 2.05835 R2 2.05944 0.00001 0.00000 0.00001 0.00001 2.05945 R3 2.06132 0.00001 0.00000 0.00002 0.00002 2.06134 R4 2.87868 0.00001 0.00001 -0.00001 0.00001 2.87869 R5 2.92583 -0.00001 -0.00001 0.00001 0.00000 2.92582 R6 2.87511 0.00001 -0.00002 0.00005 0.00003 2.87513 R7 2.71637 -0.00002 0.00002 -0.00007 -0.00005 2.71633 R8 2.06536 0.00001 -0.00001 0.00002 0.00001 2.06538 R9 2.06564 0.00001 0.00000 0.00002 0.00003 2.06566 R10 2.80717 0.00000 0.00000 -0.00001 -0.00001 2.80716 R11 2.04567 0.00001 -0.00001 0.00002 0.00002 2.04569 R12 2.80398 0.00000 0.00000 -0.00002 -0.00002 2.80396 R13 2.06431 0.00001 0.00000 0.00002 0.00002 2.06433 R14 2.07413 0.00001 0.00000 0.00001 0.00001 2.07414 R15 2.06028 0.00001 0.00000 0.00002 0.00002 2.06030 R16 2.05935 0.00001 -0.00001 0.00002 0.00002 2.05937 R17 2.05749 0.00001 0.00001 0.00000 0.00001 2.05750 R18 2.05889 0.00001 0.00000 0.00001 0.00001 2.05890 R19 2.69223 0.00000 -0.00001 0.00002 0.00001 2.69224 R20 1.81736 0.00003 0.00000 0.00002 0.00002 1.81739 A1 1.88457 0.00000 -0.00002 0.00003 0.00001 1.88458 A2 1.90304 0.00000 0.00001 -0.00001 0.00000 1.90304 A3 1.93859 0.00000 0.00002 -0.00005 -0.00002 1.93857 A4 1.88907 0.00000 -0.00001 0.00001 0.00000 1.88907 A5 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A6 1.92540 0.00000 0.00000 0.00001 0.00001 1.92542 A7 1.92674 0.00000 0.00001 -0.00002 -0.00001 1.92673 A8 1.93886 -0.00001 0.00001 -0.00005 -0.00003 1.93883 A9 1.92866 0.00001 0.00004 0.00003 0.00007 1.92872 A10 1.94964 0.00000 0.00001 -0.00006 -0.00005 1.94959 A11 1.93302 -0.00001 -0.00006 0.00004 -0.00002 1.93299 A12 1.78283 0.00000 -0.00001 0.00007 0.00005 1.78288 A13 1.85902 0.00000 -0.00001 0.00003 0.00003 1.85905 A14 1.86644 0.00000 -0.00002 0.00004 0.00002 1.86646 A15 2.01863 -0.00001 -0.00001 0.00000 -0.00001 2.01862 A16 1.86961 0.00000 0.00002 -0.00004 -0.00001 1.86960 A17 1.92353 0.00000 0.00001 -0.00002 0.00000 1.92352 A18 1.91984 0.00000 0.00000 -0.00002 -0.00001 1.91982 A19 2.06981 0.00000 0.00001 -0.00001 0.00001 2.06982 A20 2.12622 0.00000 -0.00003 0.00005 0.00002 2.12623 A21 2.07294 0.00000 0.00001 -0.00001 0.00000 2.07294 A22 1.94100 0.00000 -0.00001 0.00001 0.00000 1.94100 A23 1.94467 0.00000 0.00000 -0.00001 -0.00001 1.94466 A24 1.95097 0.00000 0.00000 -0.00001 -0.00001 1.95096 A25 1.84774 0.00000 0.00000 0.00000 0.00000 1.84773 A26 1.89788 0.00000 0.00000 0.00003 0.00003 1.89791 A27 1.87735 0.00000 0.00001 -0.00001 0.00000 1.87735 A28 1.91234 0.00000 0.00000 0.00001 0.00001 1.91234 A29 1.93110 0.00000 0.00001 -0.00004 -0.00003 1.93107 A30 1.93097 0.00000 0.00000 -0.00001 -0.00001 1.93096 A31 1.89374 0.00000 -0.00001 0.00002 0.00002 1.89376 A32 1.89610 0.00000 0.00001 0.00000 0.00001 1.89610 A33 1.89884 0.00000 -0.00001 0.00003 0.00002 1.89886 A34 1.92017 0.00001 0.00004 0.00001 0.00005 1.92023 A35 1.76987 0.00001 0.00005 0.00000 0.00005 1.76991 D1 0.96225 0.00000 -0.00021 0.00044 0.00023 0.96248 D2 3.13502 0.00000 -0.00018 0.00032 0.00014 3.13516 D3 -1.18214 0.00000 -0.00017 0.00039 0.00022 -1.18191 D4 -1.12459 0.00000 -0.00019 0.00043 0.00024 -1.12436 D5 1.04818 0.00000 -0.00016 0.00031 0.00014 1.04833 D6 3.01421 0.00001 -0.00015 0.00038 0.00023 3.01444 D7 3.07452 0.00000 -0.00018 0.00041 0.00023 3.07475 D8 -1.03589 0.00000 -0.00015 0.00028 0.00013 -1.03575 D9 0.93014 0.00001 -0.00014 0.00036 0.00022 0.93036 D10 0.97289 0.00000 -0.00016 0.00009 -0.00007 0.97281 D11 -1.02177 -0.00001 -0.00017 0.00010 -0.00008 -1.02184 D12 3.11670 0.00000 -0.00015 0.00009 -0.00006 3.11664 D13 -1.19370 0.00000 -0.00019 0.00020 0.00001 -1.19369 D14 3.09483 0.00000 -0.00020 0.00021 0.00001 3.09484 D15 0.95011 0.00000 -0.00019 0.00021 0.00002 0.95014 D16 3.11472 0.00000 -0.00015 0.00014 -0.00001 3.11471 D17 1.12007 0.00000 -0.00016 0.00015 -0.00002 1.12005 D18 -1.02465 0.00000 -0.00014 0.00014 0.00000 -1.02465 D19 -1.13456 0.00001 -0.00007 0.00034 0.00027 -1.13429 D20 3.06132 0.00000 -0.00007 0.00034 0.00026 3.06158 D21 0.95558 0.00001 -0.00006 0.00034 0.00027 0.95586 D22 1.02520 0.00000 -0.00005 0.00024 0.00020 1.02540 D23 -1.06210 0.00000 -0.00004 0.00023 0.00019 -1.06191 D24 3.11535 0.00000 -0.00004 0.00024 0.00020 3.11555 D25 3.09190 -0.00001 -0.00011 0.00029 0.00018 3.09208 D26 1.00459 -0.00001 -0.00011 0.00028 0.00017 1.00477 D27 -1.10114 -0.00001 -0.00010 0.00029 0.00018 -1.10096 D28 1.08731 0.00001 0.00029 0.00035 0.00064 1.08795 D29 -1.05341 0.00001 0.00030 0.00033 0.00062 -1.05279 D30 -3.13188 0.00001 0.00031 0.00035 0.00066 -3.13122 D31 -1.55936 0.00000 -0.00013 -0.00016 -0.00029 -1.55964 D32 1.39957 0.00000 -0.00019 0.00005 -0.00014 1.39942 D33 0.54998 0.00000 -0.00014 -0.00013 -0.00026 0.54971 D34 -2.77429 0.00000 -0.00020 0.00008 -0.00012 -2.77441 D35 2.60758 0.00000 -0.00010 -0.00019 -0.00029 2.60729 D36 -0.71668 0.00000 -0.00016 0.00001 -0.00014 -0.71683 D37 0.67729 0.00000 0.00003 -0.00038 -0.00035 0.67694 D38 -1.37975 0.00000 0.00004 -0.00038 -0.00034 -1.38009 D39 2.80224 0.00000 0.00003 -0.00035 -0.00032 2.80192 D40 -2.64729 0.00000 -0.00003 -0.00018 -0.00020 -2.64749 D41 1.57885 0.00000 -0.00002 -0.00017 -0.00019 1.57866 D42 -0.52234 0.00000 -0.00003 -0.00014 -0.00017 -0.52251 D43 -1.87112 0.00000 -0.00040 0.00039 -0.00001 -1.87112 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001535 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-2.107061D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0908 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5233 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5483 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5214 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4374 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0931 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4855 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0825 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4838 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0924 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0976 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0898 -DE/DX = 0.0 ! ! R17 R(15,17) 1.0888 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0895 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4247 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9617 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.9779 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0362 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.073 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2357 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.1213 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3176 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.394 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.0884 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.504 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.7062 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.7537 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.1484 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.514 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.9392 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.6591 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.1208 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.2099 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.9985 -DE/DX = 0.0 ! ! A19 A(6,9,10) 118.5914 -DE/DX = 0.0 ! ! A20 A(6,9,11) 121.8231 -DE/DX = 0.0 ! ! A21 A(10,9,11) 118.7709 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.2111 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.4214 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.7824 -DE/DX = 0.0 ! ! A25 A(12,11,13) 105.8677 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.7408 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.5644 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.5689 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.6438 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.6366 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.5033 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.6383 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.7955 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.0179 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.4059 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 55.1328 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.6236 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -67.7314 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -64.4345 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.0564 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 172.7014 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.1572 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.3519 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 53.2931 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 55.7422 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -58.5429 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 178.5737 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -68.3939 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 177.321 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 54.4376 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 178.4605 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 64.1754 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -58.708 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -65.0056 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 175.4006 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.7508 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 58.7399 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -60.8539 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 178.4962 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 177.1528 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 57.559 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -63.0909 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 62.2984 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -60.3559 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -179.4433 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -89.3446 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 80.1892 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 31.5113 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -158.955 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 149.4032 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) -41.063 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 38.8059 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -79.0539 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 160.5565 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -151.6785 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 90.4617 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) -29.9279 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) -107.207 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.918138 0.716865 1.522912 2 6 0 -2.041061 -0.076562 0.786850 3 1 0 -2.325998 -0.985450 1.316394 4 1 0 -2.851402 0.190894 0.107386 5 6 0 -0.751958 -0.305947 0.008301 6 6 0 0.420690 -0.590999 0.978257 7 1 0 0.115432 -1.441321 1.593314 8 1 0 0.502208 0.273551 1.642146 9 6 0 1.732767 -0.865461 0.338100 10 1 0 1.980113 -1.887537 0.081128 11 6 0 2.603360 0.227260 -0.161592 12 1 0 2.584360 1.087083 0.511945 13 1 0 2.259368 0.600665 -1.134693 14 1 0 3.636081 -0.101003 -0.281520 15 6 0 -0.920552 -1.420428 -1.013603 16 1 0 -1.100502 -2.363776 -0.498536 17 1 0 -0.022495 -1.523896 -1.620419 18 1 0 -1.765809 -1.215172 -1.669698 19 8 0 -0.459035 0.827511 -0.825792 20 8 0 -0.253949 1.985138 -0.021110 21 1 0 -1.059464 2.481531 -0.193212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089231 0.000000 3 H 1.762633 1.089808 0.000000 4 H 1.775202 1.090806 1.766787 0.000000 5 C 2.167987 1.523333 2.156486 2.159707 0.000000 6 C 2.734461 2.522202 2.795394 3.475106 1.548281 7 H 2.966164 2.676455 2.499016 3.697866 2.133941 8 H 2.463498 2.705980 3.112868 3.689041 2.139674 9 C 4.151704 3.881433 4.176725 4.709960 2.568206 10 H 4.904897 4.466264 4.569708 5.259668 3.157680 11 C 4.849867 4.750000 5.287124 5.461511 3.401667 12 H 4.629428 4.777464 5.390190 5.523978 3.650371 13 H 4.952568 4.758641 5.435915 5.275476 3.346113 14 H 5.896968 5.776846 6.235540 6.505681 4.402373 15 C 3.463685 2.510607 2.755607 2.753391 1.521440 16 H 3.774272 2.787152 2.587584 3.155809 2.147795 17 H 4.300582 3.458950 3.771064 3.732095 2.160612 18 H 3.734800 2.721548 3.046856 2.512680 2.161079 19 O 2.767244 2.433264 3.370659 2.645662 1.437443 20 O 2.600394 2.845555 3.860920 3.159524 2.344771 21 H 2.607001 2.909966 3.987854 2.923768 2.811620 6 7 8 9 10 6 C 0.000000 7 H 1.092944 0.000000 8 H 1.093088 1.758626 0.000000 9 C 1.485488 2.126723 2.124185 0.000000 10 H 2.217577 2.441895 3.048160 1.082522 0.000000 11 C 2.594774 3.471836 2.769559 1.483800 2.218043 12 H 2.777566 3.695645 2.504904 2.137255 3.065792 13 H 3.043905 4.025940 3.302341 2.143817 2.783407 14 H 3.487960 4.207900 3.696206 2.142645 2.462812 15 C 2.540549 2.805302 3.456417 3.029059 3.135361 16 H 2.763636 2.589451 3.755888 3.312450 3.170648 17 H 2.796395 3.217752 3.761710 2.711140 2.652911 18 H 3.490278 3.773256 4.281181 4.048900 4.189201 19 O 2.457779 3.365960 2.705842 3.004130 3.760776 20 O 2.844355 3.805710 2.503543 3.493134 4.472035 21 H 3.606056 4.467754 3.268416 4.391037 5.329451 11 12 13 14 15 11 C 0.000000 12 H 1.092387 0.000000 13 H 1.097582 1.747466 0.000000 14 H 1.090253 1.774050 1.765100 0.000000 15 C 3.982306 4.571577 3.769798 4.799972 0.000000 16 H 4.532725 5.148563 4.525631 5.253804 1.089761 17 H 3.477044 4.261441 3.155406 4.147583 1.088779 18 H 4.841966 5.383671 4.448095 5.687603 1.089518 19 O 3.190568 3.334542 2.745286 4.234187 2.302499 20 O 3.357690 3.024342 3.077921 4.421779 3.609333 21 H 4.301049 3.964743 3.929211 5.359611 3.989690 16 17 18 19 20 16 H 0.000000 17 H 1.768084 0.000000 18 H 1.770182 1.771125 0.000000 19 O 3.271527 2.520142 2.567565 0.000000 20 O 4.456191 3.863247 3.904555 1.424666 0.000000 21 H 4.855091 4.376720 4.042839 1.869881 0.961707 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.957191 0.673782 1.499769 2 6 0 -2.056631 -0.120257 0.760826 3 1 0 -2.329599 -1.035673 1.285406 4 1 0 -2.864562 0.132910 0.073068 5 6 0 -0.754899 -0.322845 -0.004024 6 6 0 0.412425 -0.587208 0.978137 7 1 0 0.117069 -1.444653 1.588121 8 1 0 0.469873 0.277295 1.644602 9 6 0 1.736492 -0.834724 0.351833 10 1 0 2.006452 -1.851234 0.095547 11 6 0 2.591070 0.275798 -0.136122 12 1 0 2.548012 1.133602 0.538880 13 1 0 2.250514 0.644597 -1.112183 14 1 0 3.631225 -0.032082 -0.245393 15 6 0 -0.890639 -1.438133 -1.029932 16 1 0 -1.057818 -2.385931 -0.518747 17 1 0 0.015824 -1.522802 -1.627088 18 1 0 -1.732523 -1.247884 -1.694828 19 8 0 -0.474992 0.817925 -0.832600 20 8 0 -0.301240 1.977539 -0.023416 21 1 0 -1.114330 2.458574 -0.203333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5538966 1.6633735 1.3272936 ********************************************************************** 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 -- -19.30719 -19.30709 -10.34959 -10.28335 -10.27874 Alpha occ. eigenvalues -- -10.27713 -10.27671 -10.26438 -1.23196 -1.02065 Alpha occ. eigenvalues -- -0.89892 -0.85900 -0.79585 -0.78411 -0.68277 Alpha occ. eigenvalues -- -0.65718 -0.60120 -0.57893 -0.55849 -0.53991 Alpha occ. eigenvalues -- -0.52213 -0.50264 -0.48691 -0.47643 -0.46960 Alpha occ. eigenvalues -- -0.46502 -0.44830 -0.43286 -0.42394 -0.41071 Alpha occ. eigenvalues -- -0.38574 -0.35525 -0.25789 Alpha virt. eigenvalues -- 0.02850 0.03485 0.03848 0.03962 0.05208 Alpha virt. eigenvalues -- 0.05421 0.05786 0.05995 0.06062 0.07511 Alpha virt. eigenvalues -- 0.07792 0.08228 0.08419 0.09971 0.10443 Alpha virt. eigenvalues -- 0.11215 0.11396 0.12033 0.12326 0.12607 Alpha virt. eigenvalues -- 0.13269 0.13592 0.14084 0.14145 0.14863 Alpha virt. eigenvalues -- 0.15032 0.15518 0.15746 0.15900 0.16627 Alpha virt. eigenvalues -- 0.16860 0.17126 0.17776 0.18482 0.19309 Alpha virt. eigenvalues -- 0.19721 0.20311 0.21106 0.22305 0.22737 Alpha virt. eigenvalues -- 0.23291 0.23699 0.24163 0.24305 0.25200 Alpha virt. eigenvalues -- 0.25575 0.25816 0.26107 0.26785 0.27909 Alpha virt. eigenvalues -- 0.28255 0.28545 0.29098 0.29604 0.30774 Alpha virt. eigenvalues -- 0.30790 0.31349 0.32101 0.32515 0.32780 Alpha virt. eigenvalues -- 0.32963 0.33643 0.34364 0.34547 0.34890 Alpha virt. eigenvalues -- 0.36011 0.36391 0.36568 0.37377 0.37630 Alpha virt. eigenvalues -- 0.37843 0.37913 0.38709 0.38790 0.39308 Alpha virt. eigenvalues -- 0.39956 0.40162 0.40942 0.41261 0.41882 Alpha virt. eigenvalues -- 0.42119 0.42873 0.43127 0.43389 0.43836 Alpha virt. eigenvalues -- 0.44052 0.44788 0.45043 0.45690 0.46022 Alpha virt. eigenvalues -- 0.46321 0.46983 0.47666 0.47890 0.48369 Alpha virt. eigenvalues -- 0.48673 0.49087 0.49474 0.50023 0.50644 Alpha virt. eigenvalues -- 0.51514 0.51785 0.52286 0.52774 0.52906 Alpha virt. eigenvalues -- 0.53610 0.54284 0.54895 0.55681 0.55971 Alpha virt. eigenvalues -- 0.56532 0.56914 0.57483 0.57644 0.58050 Alpha virt. eigenvalues -- 0.58349 0.59144 0.60080 0.60705 0.61072 Alpha virt. eigenvalues -- 0.61547 0.62215 0.62919 0.63765 0.63986 Alpha virt. eigenvalues -- 0.64554 0.66212 0.66563 0.67370 0.67501 Alpha virt. eigenvalues -- 0.68751 0.69581 0.70512 0.71160 0.71814 Alpha virt. eigenvalues -- 0.72304 0.73904 0.74438 0.74538 0.75585 Alpha virt. eigenvalues -- 0.75976 0.77584 0.78042 0.78602 0.79091 Alpha virt. eigenvalues -- 0.79226 0.79634 0.80026 0.80444 0.81419 Alpha virt. eigenvalues -- 0.81764 0.82000 0.82894 0.83258 0.84608 Alpha virt. eigenvalues -- 0.85205 0.85582 0.86296 0.87277 0.87581 Alpha virt. eigenvalues -- 0.88691 0.89199 0.89586 0.90477 0.90878 Alpha virt. eigenvalues -- 0.91463 0.91479 0.91909 0.92494 0.93264 Alpha virt. eigenvalues -- 0.93631 0.93901 0.95185 0.95405 0.96325 Alpha virt. eigenvalues -- 0.97281 0.97602 0.98124 0.98748 0.99578 Alpha virt. eigenvalues -- 1.00221 1.00639 1.01217 1.01434 1.02382 Alpha virt. eigenvalues -- 1.02899 1.03397 1.04699 1.05714 1.06524 Alpha virt. eigenvalues -- 1.06746 1.07658 1.08287 1.08624 1.09451 Alpha virt. eigenvalues -- 1.11058 1.11363 1.11835 1.12749 1.13037 Alpha virt. eigenvalues -- 1.13094 1.13693 1.14442 1.14764 1.15894 Alpha virt. eigenvalues -- 1.16847 1.17257 1.17888 1.19084 1.19548 Alpha virt. eigenvalues -- 1.20211 1.20437 1.21277 1.22518 1.23025 Alpha virt. eigenvalues -- 1.23344 1.23844 1.25007 1.25719 1.25967 Alpha virt. eigenvalues -- 1.27201 1.28699 1.28983 1.29788 1.30586 Alpha virt. eigenvalues -- 1.30850 1.31673 1.32492 1.33047 1.34230 Alpha virt. eigenvalues -- 1.34947 1.36292 1.36486 1.37829 1.38186 Alpha virt. eigenvalues -- 1.39341 1.39409 1.40986 1.41522 1.42276 Alpha virt. eigenvalues -- 1.42865 1.43806 1.45083 1.46404 1.46494 Alpha virt. eigenvalues -- 1.47184 1.47387 1.48561 1.49247 1.50107 Alpha virt. eigenvalues -- 1.50579 1.51569 1.51874 1.52888 1.53715 Alpha virt. eigenvalues -- 1.54127 1.55111 1.55789 1.56122 1.57452 Alpha virt. eigenvalues -- 1.57934 1.58551 1.59437 1.59925 1.60684 Alpha virt. eigenvalues -- 1.61750 1.61895 1.62066 1.62376 1.62735 Alpha virt. eigenvalues -- 1.64697 1.65448 1.65617 1.65837 1.67667 Alpha virt. eigenvalues -- 1.67994 1.68432 1.69303 1.69701 1.70637 Alpha virt. eigenvalues -- 1.71307 1.71740 1.72815 1.72954 1.73853 Alpha virt. eigenvalues -- 1.74257 1.75742 1.76521 1.77973 1.78751 Alpha virt. eigenvalues -- 1.78806 1.79986 1.80693 1.81637 1.82514 Alpha virt. eigenvalues -- 1.83484 1.84806 1.85269 1.86147 1.86360 Alpha virt. eigenvalues -- 1.87001 1.88381 1.89058 1.89393 1.91145 Alpha virt. eigenvalues -- 1.91514 1.93355 1.94142 1.95007 1.95277 Alpha virt. eigenvalues -- 1.96602 1.97711 1.98478 1.98744 1.99694 Alpha virt. eigenvalues -- 2.00305 2.01561 2.01946 2.03528 2.03808 Alpha virt. eigenvalues -- 2.04407 2.06299 2.08079 2.09041 2.10125 Alpha virt. eigenvalues -- 2.11274 2.11648 2.13498 2.14102 2.14947 Alpha virt. eigenvalues -- 2.16490 2.16851 2.17353 2.18428 2.18858 Alpha virt. eigenvalues -- 2.19967 2.21230 2.22259 2.23317 2.24265 Alpha virt. eigenvalues -- 2.24591 2.26229 2.28225 2.29176 2.29844 Alpha virt. eigenvalues -- 2.31487 2.34227 2.34729 2.36052 2.36479 Alpha virt. eigenvalues -- 2.37025 2.39394 2.40032 2.40829 2.42217 Alpha virt. eigenvalues -- 2.43038 2.45949 2.47223 2.49074 2.52162 Alpha virt. eigenvalues -- 2.52652 2.54536 2.56936 2.58298 2.59889 Alpha virt. eigenvalues -- 2.61351 2.64178 2.66162 2.69705 2.70752 Alpha virt. eigenvalues -- 2.73810 2.75185 2.78653 2.79420 2.82266 Alpha virt. eigenvalues -- 2.83853 2.89067 2.89256 2.91611 2.95656 Alpha virt. eigenvalues -- 2.96851 3.00033 3.02201 3.05016 3.06594 Alpha virt. eigenvalues -- 3.08752 3.11874 3.15416 3.17023 3.18984 Alpha virt. eigenvalues -- 3.20389 3.22232 3.22914 3.24713 3.25807 Alpha virt. eigenvalues -- 3.28703 3.29763 3.31535 3.31715 3.33466 Alpha virt. eigenvalues -- 3.36238 3.36939 3.39368 3.40250 3.40663 Alpha virt. eigenvalues -- 3.43112 3.43882 3.44160 3.46179 3.46965 Alpha virt. eigenvalues -- 3.47866 3.49045 3.49704 3.50298 3.51042 Alpha virt. eigenvalues -- 3.53274 3.54105 3.54471 3.55983 3.56523 Alpha virt. eigenvalues -- 3.58673 3.59175 3.60791 3.61370 3.62169 Alpha virt. eigenvalues -- 3.63494 3.64179 3.64656 3.66712 3.67011 Alpha virt. eigenvalues -- 3.68258 3.69561 3.69939 3.71828 3.72648 Alpha virt. eigenvalues -- 3.74069 3.75594 3.76656 3.77330 3.78344 Alpha virt. eigenvalues -- 3.79111 3.80164 3.80875 3.81444 3.84165 Alpha virt. eigenvalues -- 3.84721 3.86013 3.87770 3.88527 3.89072 Alpha virt. eigenvalues -- 3.90670 3.91581 3.93402 3.95343 3.95742 Alpha virt. eigenvalues -- 3.96472 3.97441 3.98685 4.01015 4.01595 Alpha virt. eigenvalues -- 4.01967 4.02953 4.03977 4.05183 4.06918 Alpha virt. eigenvalues -- 4.07698 4.09275 4.09562 4.11655 4.12956 Alpha virt. eigenvalues -- 4.14248 4.15607 4.16005 4.17093 4.18225 Alpha virt. eigenvalues -- 4.20264 4.20666 4.21143 4.22558 4.24109 Alpha virt. eigenvalues -- 4.26682 4.27490 4.27746 4.32364 4.33862 Alpha virt. eigenvalues -- 4.34973 4.35316 4.36901 4.38360 4.40964 Alpha virt. eigenvalues -- 4.42687 4.43513 4.44431 4.46333 4.47717 Alpha virt. eigenvalues -- 4.48157 4.49266 4.51016 4.52189 4.54140 Alpha virt. eigenvalues -- 4.56048 4.56616 4.57775 4.58575 4.61637 Alpha virt. eigenvalues -- 4.61918 4.63050 4.64455 4.65460 4.66391 Alpha virt. eigenvalues -- 4.67794 4.68689 4.69599 4.71164 4.73363 Alpha virt. eigenvalues -- 4.74146 4.75124 4.76794 4.77454 4.80583 Alpha virt. eigenvalues -- 4.81010 4.83623 4.86190 4.87291 4.88249 Alpha virt. eigenvalues -- 4.89069 4.90608 4.94213 4.95669 4.96867 Alpha virt. eigenvalues -- 4.97732 4.99462 5.01065 5.02175 5.03787 Alpha virt. eigenvalues -- 5.05538 5.06946 5.08395 5.09072 5.09916 Alpha virt. eigenvalues -- 5.12762 5.15099 5.15654 5.17765 5.18826 Alpha virt. eigenvalues -- 5.19244 5.20743 5.22024 5.23319 5.24815 Alpha virt. eigenvalues -- 5.26144 5.27522 5.29025 5.29587 5.31079 Alpha virt. eigenvalues -- 5.32184 5.34243 5.36168 5.37885 5.39184 Alpha virt. eigenvalues -- 5.40989 5.43261 5.44520 5.44920 5.46191 Alpha virt. eigenvalues -- 5.50128 5.56570 5.57056 5.57208 5.59606 Alpha virt. eigenvalues -- 5.60014 5.61536 5.66004 5.66680 5.70907 Alpha virt. eigenvalues -- 5.79353 5.81525 5.84333 5.85600 5.87005 Alpha virt. eigenvalues -- 5.91052 5.92081 5.93667 5.96713 5.97825 Alpha virt. eigenvalues -- 5.99222 6.01892 6.05066 6.07393 6.08316 Alpha virt. eigenvalues -- 6.12323 6.15675 6.27065 6.32960 6.38665 Alpha virt. eigenvalues -- 6.40781 6.42077 6.47628 6.54160 6.56180 Alpha virt. eigenvalues -- 6.60074 6.62146 6.64117 6.65307 6.70177 Alpha virt. eigenvalues -- 6.74775 6.77464 6.80033 6.83302 6.86501 Alpha virt. eigenvalues -- 6.95777 6.96797 7.02270 7.04655 7.06737 Alpha virt. eigenvalues -- 7.14472 7.17596 7.23954 7.35688 7.42199 Alpha virt. eigenvalues -- 7.56242 7.66965 7.79601 7.89716 8.26583 Alpha virt. eigenvalues -- 8.43080 15.63899 15.84773 16.35626 17.23414 Alpha virt. eigenvalues -- 17.52828 18.02409 18.68200 19.81972 Beta occ. eigenvalues -- -19.30716 -19.30710 -10.34824 -10.27962 -10.27709 Beta occ. eigenvalues -- -10.27665 -10.27229 -10.26508 -1.23184 -1.01995 Beta occ. eigenvalues -- -0.89123 -0.84660 -0.79544 -0.78164 -0.67211 Beta occ. eigenvalues -- -0.64629 -0.59657 -0.57681 -0.55528 -0.53678 Beta occ. eigenvalues -- -0.51707 -0.49847 -0.48000 -0.46932 -0.46744 Beta occ. eigenvalues -- -0.46457 -0.44626 -0.42901 -0.41975 -0.40649 Beta occ. eigenvalues -- -0.38290 -0.35259 Beta virt. eigenvalues -- 0.02864 0.02983 0.03677 0.04091 0.04210 Beta virt. eigenvalues -- 0.05380 0.05669 0.05994 0.06331 0.06381 Beta virt. eigenvalues -- 0.07714 0.07976 0.08487 0.08730 0.10052 Beta virt. eigenvalues -- 0.10753 0.11512 0.11886 0.12252 0.12508 Beta virt. eigenvalues -- 0.12886 0.13441 0.13761 0.14224 0.14323 Beta virt. eigenvalues -- 0.15051 0.15235 0.15741 0.16114 0.16183 Beta virt. eigenvalues -- 0.16966 0.17114 0.17598 0.17930 0.18661 Beta virt. eigenvalues -- 0.19533 0.19873 0.20436 0.21341 0.22460 Beta virt. eigenvalues -- 0.23138 0.23431 0.23926 0.24352 0.24576 Beta virt. eigenvalues -- 0.25403 0.25863 0.26003 0.26360 0.26985 Beta virt. eigenvalues -- 0.28210 0.28455 0.28646 0.29285 0.29851 Beta virt. eigenvalues -- 0.31024 0.31173 0.31587 0.32205 0.32878 Beta virt. eigenvalues -- 0.32901 0.33262 0.33834 0.34550 0.34768 Beta virt. eigenvalues -- 0.35108 0.36132 0.36415 0.36848 0.37459 Beta virt. eigenvalues -- 0.37770 0.37969 0.38216 0.38828 0.38941 Beta virt. eigenvalues -- 0.39483 0.40070 0.40380 0.41085 0.41574 Beta virt. eigenvalues -- 0.42014 0.42214 0.42957 0.43170 0.43465 Beta virt. eigenvalues -- 0.44180 0.44550 0.44893 0.45242 0.45767 Beta virt. eigenvalues -- 0.46169 0.46564 0.47115 0.47950 0.48105 Beta virt. eigenvalues -- 0.48588 0.48853 0.49248 0.49636 0.50067 Beta virt. eigenvalues -- 0.50765 0.51698 0.51886 0.52347 0.52893 Beta virt. eigenvalues -- 0.53190 0.53821 0.54462 0.54937 0.55779 Beta virt. eigenvalues -- 0.56110 0.56672 0.56999 0.57552 0.57736 Beta virt. eigenvalues -- 0.58148 0.58559 0.59312 0.60162 0.61058 Beta virt. eigenvalues -- 0.61110 0.61824 0.62288 0.63081 0.63876 Beta virt. eigenvalues -- 0.64068 0.64715 0.66282 0.66633 0.67414 Beta virt. eigenvalues -- 0.67761 0.68989 0.69661 0.70701 0.71251 Beta virt. eigenvalues -- 0.71876 0.72362 0.73937 0.74565 0.74638 Beta virt. eigenvalues -- 0.75675 0.76077 0.77701 0.78082 0.78677 Beta virt. eigenvalues -- 0.79126 0.79429 0.79661 0.80037 0.80621 Beta virt. eigenvalues -- 0.81522 0.81817 0.82047 0.83006 0.83274 Beta virt. eigenvalues -- 0.84690 0.85230 0.85687 0.86276 0.87402 Beta virt. eigenvalues -- 0.87661 0.88769 0.89296 0.89713 0.90558 Beta virt. eigenvalues -- 0.90942 0.91570 0.91656 0.91929 0.92534 Beta virt. eigenvalues -- 0.93398 0.93684 0.93950 0.95287 0.95534 Beta virt. eigenvalues -- 0.96347 0.97440 0.97777 0.98253 0.98937 Beta virt. eigenvalues -- 0.99600 1.00290 1.00733 1.01308 1.01513 Beta virt. eigenvalues -- 1.02509 1.02979 1.03374 1.04832 1.05779 Beta virt. eigenvalues -- 1.06571 1.06858 1.07870 1.08382 1.08768 Beta virt. eigenvalues -- 1.09497 1.11241 1.11432 1.11933 1.12787 Beta virt. eigenvalues -- 1.13156 1.13210 1.13802 1.14483 1.14870 Beta virt. eigenvalues -- 1.16019 1.16961 1.17321 1.17931 1.19111 Beta virt. eigenvalues -- 1.19607 1.20198 1.20753 1.21312 1.22633 Beta virt. eigenvalues -- 1.23056 1.23610 1.23915 1.25128 1.25717 Beta virt. eigenvalues -- 1.25977 1.27375 1.28751 1.29119 1.29819 Beta virt. eigenvalues -- 1.30636 1.30904 1.31773 1.32640 1.33097 Beta virt. eigenvalues -- 1.34252 1.35026 1.36319 1.36627 1.37910 Beta virt. eigenvalues -- 1.38199 1.39435 1.39461 1.41014 1.41615 Beta virt. eigenvalues -- 1.42281 1.42955 1.43986 1.45150 1.46433 Beta virt. eigenvalues -- 1.46563 1.47393 1.47510 1.48643 1.49313 Beta virt. eigenvalues -- 1.50174 1.50815 1.51795 1.51967 1.52915 Beta virt. eigenvalues -- 1.53890 1.54269 1.55286 1.55876 1.56258 Beta virt. eigenvalues -- 1.57581 1.58383 1.58690 1.59689 1.60005 Beta virt. eigenvalues -- 1.60890 1.61847 1.61963 1.62230 1.62496 Beta virt. eigenvalues -- 1.62898 1.64790 1.65538 1.65689 1.65991 Beta virt. eigenvalues -- 1.67741 1.68073 1.68656 1.69376 1.69806 Beta virt. eigenvalues -- 1.70757 1.71449 1.71906 1.72909 1.73189 Beta virt. eigenvalues -- 1.73985 1.74364 1.75876 1.76713 1.78059 Beta virt. eigenvalues -- 1.78946 1.79190 1.80057 1.80816 1.81755 Beta virt. eigenvalues -- 1.82649 1.83608 1.85061 1.85497 1.86244 Beta virt. eigenvalues -- 1.86511 1.87035 1.88456 1.89256 1.89649 Beta virt. eigenvalues -- 1.91262 1.91661 1.93392 1.94307 1.95151 Beta virt. eigenvalues -- 1.95610 1.96942 1.97883 1.98768 1.98976 Beta virt. eigenvalues -- 1.99775 2.00460 2.01790 2.02137 2.03645 Beta virt. eigenvalues -- 2.03955 2.04532 2.06394 2.08203 2.09117 Beta virt. eigenvalues -- 2.10215 2.11400 2.11764 2.13633 2.14310 Beta virt. eigenvalues -- 2.15056 2.16622 2.17030 2.17501 2.18756 Beta virt. eigenvalues -- 2.18951 2.20033 2.21297 2.22546 2.23429 Beta virt. eigenvalues -- 2.24407 2.24837 2.26301 2.28278 2.29356 Beta virt. eigenvalues -- 2.30184 2.31705 2.34462 2.35020 2.36235 Beta virt. eigenvalues -- 2.36757 2.37435 2.39545 2.40185 2.41065 Beta virt. eigenvalues -- 2.42409 2.43174 2.46195 2.47475 2.49240 Beta virt. eigenvalues -- 2.52300 2.52742 2.54759 2.57066 2.58460 Beta virt. eigenvalues -- 2.59935 2.61465 2.64295 2.66272 2.69950 Beta virt. eigenvalues -- 2.71032 2.73899 2.75311 2.79167 2.79734 Beta virt. eigenvalues -- 2.82359 2.84047 2.89256 2.89382 2.91764 Beta virt. eigenvalues -- 2.95888 2.96969 3.00156 3.02890 3.05566 Beta virt. eigenvalues -- 3.06744 3.08816 3.12501 3.16249 3.17326 Beta virt. eigenvalues -- 3.19803 3.20647 3.22639 3.24123 3.25207 Beta virt. eigenvalues -- 3.26374 3.29490 3.30101 3.31972 3.32539 Beta virt. eigenvalues -- 3.33892 3.36804 3.38037 3.39786 3.40622 Beta virt. eigenvalues -- 3.40919 3.43279 3.44349 3.44607 3.46634 Beta virt. eigenvalues -- 3.47312 3.48056 3.49338 3.50211 3.50885 Beta virt. eigenvalues -- 3.51210 3.53531 3.54352 3.55015 3.56156 Beta virt. eigenvalues -- 3.56885 3.58910 3.59837 3.61036 3.61692 Beta virt. eigenvalues -- 3.62484 3.63795 3.64365 3.64911 3.67199 Beta virt. eigenvalues -- 3.67869 3.68660 3.70039 3.70482 3.72282 Beta virt. eigenvalues -- 3.73391 3.74429 3.76291 3.77239 3.77830 Beta virt. eigenvalues -- 3.78559 3.79313 3.80571 3.81216 3.81908 Beta virt. eigenvalues -- 3.84729 3.84939 3.86364 3.88204 3.88920 Beta virt. eigenvalues -- 3.89739 3.91208 3.91983 3.93580 3.95719 Beta virt. eigenvalues -- 3.96260 3.97047 3.97756 3.99070 4.01260 Beta virt. eigenvalues -- 4.01914 4.02159 4.03145 4.04328 4.05341 Beta virt. eigenvalues -- 4.07434 4.07987 4.09597 4.10003 4.12148 Beta virt. eigenvalues -- 4.13298 4.14447 4.15872 4.16285 4.17530 Beta virt. eigenvalues -- 4.18579 4.20665 4.21003 4.21506 4.22824 Beta virt. eigenvalues -- 4.24537 4.26989 4.28021 4.28269 4.32591 Beta virt. eigenvalues -- 4.34442 4.35132 4.35726 4.37410 4.38596 Beta virt. eigenvalues -- 4.41140 4.42915 4.44024 4.44926 4.46591 Beta virt. eigenvalues -- 4.48003 4.48471 4.49446 4.51401 4.52413 Beta virt. eigenvalues -- 4.54460 4.56421 4.56742 4.58029 4.58855 Beta virt. eigenvalues -- 4.61934 4.62007 4.63430 4.64834 4.65634 Beta virt. eigenvalues -- 4.66829 4.68057 4.68922 4.69770 4.71342 Beta virt. eigenvalues -- 4.73547 4.74499 4.75320 4.76987 4.77689 Beta virt. eigenvalues -- 4.80677 4.81154 4.83925 4.86323 4.87584 Beta virt. eigenvalues -- 4.88442 4.89241 4.90894 4.94515 4.95859 Beta virt. eigenvalues -- 4.97106 4.97953 4.99750 5.01380 5.02482 Beta virt. eigenvalues -- 5.04255 5.06150 5.07062 5.08536 5.09291 Beta virt. eigenvalues -- 5.10106 5.12926 5.15263 5.15896 5.17867 Beta virt. eigenvalues -- 5.18984 5.19684 5.20972 5.22238 5.23525 Beta virt. eigenvalues -- 5.25151 5.26482 5.27759 5.29283 5.29837 Beta virt. eigenvalues -- 5.31197 5.32432 5.34467 5.36371 5.38008 Beta virt. eigenvalues -- 5.39445 5.41149 5.43476 5.44817 5.45014 Beta virt. eigenvalues -- 5.46312 5.50250 5.56867 5.57279 5.57487 Beta virt. eigenvalues -- 5.59790 5.60249 5.61652 5.66127 5.66851 Beta virt. eigenvalues -- 5.71042 5.79713 5.81908 5.84379 5.85768 Beta virt. eigenvalues -- 5.87094 5.91228 5.92159 5.93952 5.96901 Beta virt. eigenvalues -- 5.97964 5.99514 6.02089 6.05156 6.07532 Beta virt. eigenvalues -- 6.08562 6.12647 6.15719 6.27087 6.33119 Beta virt. eigenvalues -- 6.38950 6.40913 6.42297 6.47644 6.54370 Beta virt. eigenvalues -- 6.56263 6.60130 6.62177 6.64154 6.65380 Beta virt. eigenvalues -- 6.70184 6.74787 6.77481 6.80072 6.83327 Beta virt. eigenvalues -- 6.86512 6.95780 6.96802 7.02281 7.04662 Beta virt. eigenvalues -- 7.06745 7.14488 7.17603 7.23962 7.35692 Beta virt. eigenvalues -- 7.42208 7.56245 7.66968 7.79602 7.89727 Beta virt. eigenvalues -- 8.26588 8.43086 15.63909 15.84867 16.37187 Beta virt. eigenvalues -- 17.23445 17.53045 18.02434 18.68325 19.82212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.371938 0.456169 0.008581 -0.010645 -0.098211 -0.027736 2 C 0.456169 7.110863 0.476172 0.463541 -0.601650 0.028634 3 H 0.008581 0.476172 0.392699 -0.001532 -0.022676 -0.023485 4 H -0.010645 0.463541 -0.001532 0.411170 -0.054876 0.008249 5 C -0.098211 -0.601650 -0.022676 -0.054876 5.950881 -0.088329 6 C -0.027736 0.028634 -0.023485 0.008249 -0.088329 5.974133 7 H 0.005269 0.011453 -0.022557 0.005011 -0.066701 0.369797 8 H -0.038630 -0.143081 -0.002384 -0.003461 -0.051649 0.495634 9 C 0.010521 0.014701 0.011699 -0.005368 0.244778 -0.404256 10 H -0.000772 -0.001966 0.000183 0.000052 -0.036662 -0.023881 11 C -0.000757 0.002248 0.000184 0.001280 -0.006012 0.043164 12 H -0.000098 0.002862 0.000094 0.000297 -0.003275 -0.004850 13 H -0.000264 -0.000643 0.000053 0.000354 -0.003502 -0.008358 14 H 0.000248 0.001068 0.000066 0.000002 0.000785 0.004807 15 C 0.009788 -0.163843 -0.021841 -0.034730 -0.710869 -0.017456 16 H -0.003806 -0.030780 -0.006344 -0.001087 -0.053774 0.002968 17 H 0.004002 0.031012 0.004943 -0.003738 -0.080162 -0.063506 18 H 0.000142 -0.055278 -0.006969 -0.015565 -0.092289 0.009350 19 O 0.001371 0.036057 -0.004720 -0.007032 -0.473156 0.096537 20 O 0.023556 -0.012617 -0.007489 -0.000430 -0.117753 -0.058196 21 H 0.001699 -0.018185 -0.000503 0.003633 0.034557 0.011765 7 8 9 10 11 12 1 H 0.005269 -0.038630 0.010521 -0.000772 -0.000757 -0.000098 2 C 0.011453 -0.143081 0.014701 -0.001966 0.002248 0.002862 3 H -0.022557 -0.002384 0.011699 0.000183 0.000184 0.000094 4 H 0.005011 -0.003461 -0.005368 0.000052 0.001280 0.000297 5 C -0.066701 -0.051649 0.244778 -0.036662 -0.006012 -0.003275 6 C 0.369797 0.495634 -0.404256 -0.023881 0.043164 -0.004850 7 H 0.799231 -0.138065 -0.304219 -0.026567 0.028260 -0.002356 8 H -0.138065 0.665646 -0.125260 0.024551 -0.017986 -0.001583 9 C -0.304219 -0.125260 7.331758 0.301531 -0.234451 0.028271 10 H -0.026567 0.024551 0.301531 0.535239 -0.059953 0.006954 11 C 0.028260 -0.017986 -0.234451 -0.059953 5.874672 0.348057 12 H -0.002356 -0.001583 0.028271 0.006954 0.348057 0.335720 13 H -0.003606 0.004047 0.043311 0.006842 0.320981 0.016465 14 H 0.007391 -0.005664 -0.145965 -0.026139 0.522429 -0.018046 15 C 0.040869 0.022061 -0.052116 0.010095 0.006855 -0.000381 16 H 0.000738 0.012337 -0.018592 0.000414 0.000980 0.000085 17 H -0.004445 -0.010604 0.005387 -0.000549 -0.001060 -0.000312 18 H 0.005822 0.001217 0.003249 -0.000162 -0.000166 -0.000303 19 O -0.022522 0.051173 -0.010446 0.014747 -0.007776 0.003619 20 O 0.037075 -0.065113 0.004176 -0.004492 0.009044 -0.004701 21 H -0.002329 0.006953 -0.002104 0.000095 -0.000268 -0.000001 13 14 15 16 17 18 1 H -0.000264 0.000248 0.009788 -0.003806 0.004002 0.000142 2 C -0.000643 0.001068 -0.163843 -0.030780 0.031012 -0.055278 3 H 0.000053 0.000066 -0.021841 -0.006344 0.004943 -0.006969 4 H 0.000354 0.000002 -0.034730 -0.001087 -0.003738 -0.015565 5 C -0.003502 0.000785 -0.710869 -0.053774 -0.080162 -0.092289 6 C -0.008358 0.004807 -0.017456 0.002968 -0.063506 0.009350 7 H -0.003606 0.007391 0.040869 0.000738 -0.004445 0.005822 8 H 0.004047 -0.005664 0.022061 0.012337 -0.010604 0.001217 9 C 0.043311 -0.145965 -0.052116 -0.018592 0.005387 0.003249 10 H 0.006842 -0.026139 0.010095 0.000414 -0.000549 -0.000162 11 C 0.320981 0.522429 0.006855 0.000980 -0.001060 -0.000166 12 H 0.016465 -0.018046 -0.000381 0.000085 -0.000312 -0.000303 13 H 0.353537 -0.031270 -0.001055 0.000241 0.000810 -0.000971 14 H -0.031270 0.470074 0.001193 -0.000114 0.000269 0.000251 15 C -0.001055 0.001193 6.790010 0.436744 0.399931 0.489513 16 H 0.000241 -0.000114 0.436744 0.379501 -0.017819 0.004178 17 H 0.000810 0.000269 0.399931 -0.017819 0.413404 -0.001721 18 H -0.000971 0.000251 0.489513 0.004178 -0.001721 0.408223 19 O 0.015019 -0.009666 0.080740 -0.000604 0.033589 0.020506 20 O -0.004229 0.006978 0.033880 0.002559 -0.005587 0.002342 21 H -0.000156 -0.000352 -0.003886 0.000100 -0.001045 -0.000395 19 20 21 1 H 0.001371 0.023556 0.001699 2 C 0.036057 -0.012617 -0.018185 3 H -0.004720 -0.007489 -0.000503 4 H -0.007032 -0.000430 0.003633 5 C -0.473156 -0.117753 0.034557 6 C 0.096537 -0.058196 0.011765 7 H -0.022522 0.037075 -0.002329 8 H 0.051173 -0.065113 0.006953 9 C -0.010446 0.004176 -0.002104 10 H 0.014747 -0.004492 0.000095 11 C -0.007776 0.009044 -0.000268 12 H 0.003619 -0.004701 -0.000001 13 H 0.015019 -0.004229 -0.000156 14 H -0.009666 0.006978 -0.000352 15 C 0.080740 0.033880 -0.003886 16 H -0.000604 0.002559 0.000100 17 H 0.033589 -0.005587 -0.001045 18 H 0.020506 0.002342 -0.000395 19 O 8.998444 -0.208527 0.023684 20 O -0.208527 8.601935 0.076408 21 H 0.023684 0.076408 0.754386 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000210 0.000236 -0.000657 0.001530 -0.003774 0.000050 2 C 0.000236 0.031319 0.007209 -0.006259 -0.023061 -0.013386 3 H -0.000657 0.007209 0.001913 0.001001 -0.011182 -0.003290 4 H 0.001530 -0.006259 0.001001 -0.007017 0.009602 0.000031 5 C -0.003774 -0.023061 -0.011182 0.009602 0.116524 0.020991 6 C 0.000050 -0.013386 -0.003290 0.000031 0.020991 0.081237 7 H 0.002001 -0.003241 -0.000220 -0.000919 0.010155 0.025055 8 H -0.000853 -0.001213 -0.000769 0.000486 -0.000930 0.022489 9 C 0.000168 0.010604 0.004117 -0.000472 -0.074469 -0.241490 10 H -0.000077 -0.000002 0.000180 -0.000097 0.000219 0.005283 11 C 0.000062 -0.002372 -0.000404 -0.000200 0.003801 0.060193 12 H 0.000022 0.000548 0.000106 -0.000024 0.000283 -0.003686 13 H 0.000037 0.000587 -0.000021 0.000050 -0.001474 -0.007649 14 H 0.000016 -0.000380 -0.000045 -0.000027 0.000990 0.012187 15 C 0.000001 0.003731 0.000633 0.000817 -0.020055 0.004732 16 H 0.000047 0.000805 0.000377 -0.000343 -0.003540 0.001145 17 H 0.000140 0.002883 0.001190 -0.000736 -0.002555 -0.010053 18 H -0.000384 -0.004479 -0.002028 0.002458 0.007788 0.004340 19 O -0.000592 0.003497 0.000132 0.000359 -0.010951 0.003965 20 O 0.000542 -0.000141 0.000112 -0.000452 -0.000229 -0.000424 21 H -0.000050 -0.000045 -0.000005 0.000056 -0.000256 -0.000085 7 8 9 10 11 12 1 H 0.002001 -0.000853 0.000168 -0.000077 0.000062 0.000022 2 C -0.003241 -0.001213 0.010604 -0.000002 -0.002372 0.000548 3 H -0.000220 -0.000769 0.004117 0.000180 -0.000404 0.000106 4 H -0.000919 0.000486 -0.000472 -0.000097 -0.000200 -0.000024 5 C 0.010155 -0.000930 -0.074469 0.000219 0.003801 0.000283 6 C 0.025055 0.022489 -0.241490 0.005283 0.060193 -0.003686 7 H 0.003698 -0.001943 -0.027691 0.000058 0.007557 -0.000708 8 H -0.001943 0.016688 -0.022145 0.001432 0.000734 -0.000963 9 C -0.027691 -0.022145 1.624585 -0.021435 -0.169033 0.002806 10 H 0.000058 0.001432 -0.021435 -0.075809 0.000420 -0.000456 11 C 0.007557 0.000734 -0.169033 0.000420 0.010077 0.003628 12 H -0.000708 -0.000963 0.002806 -0.000456 0.003628 0.004546 13 H -0.000289 0.000333 0.003808 0.000814 0.007935 0.003069 14 H 0.000576 -0.000227 -0.030783 -0.001191 0.020999 -0.000013 15 C -0.001261 -0.000208 0.010563 0.000377 -0.000625 0.000121 16 H -0.000748 0.000176 -0.002183 0.000284 0.000023 -0.000013 17 H -0.002003 -0.000591 -0.000424 -0.001308 -0.000310 0.000458 18 H 0.002214 0.000269 0.002197 -0.000410 -0.000007 -0.000126 19 O 0.001550 0.000015 -0.001186 -0.000410 0.000533 0.000136 20 O -0.000365 -0.001466 0.000737 0.000137 -0.000186 -0.000331 21 H -0.000003 0.000137 0.000321 0.000010 -0.000099 0.000053 13 14 15 16 17 18 1 H 0.000037 0.000016 0.000001 0.000047 0.000140 -0.000384 2 C 0.000587 -0.000380 0.003731 0.000805 0.002883 -0.004479 3 H -0.000021 -0.000045 0.000633 0.000377 0.001190 -0.002028 4 H 0.000050 -0.000027 0.000817 -0.000343 -0.000736 0.002458 5 C -0.001474 0.000990 -0.020055 -0.003540 -0.002555 0.007788 6 C -0.007649 0.012187 0.004732 0.001145 -0.010053 0.004340 7 H -0.000289 0.000576 -0.001261 -0.000748 -0.002003 0.002214 8 H 0.000333 -0.000227 -0.000208 0.000176 -0.000591 0.000269 9 C 0.003808 -0.030783 0.010563 -0.002183 -0.000424 0.002197 10 H 0.000814 -0.001191 0.000377 0.000284 -0.001308 -0.000410 11 C 0.007935 0.020999 -0.000625 0.000023 -0.000310 -0.000007 12 H 0.003069 -0.000013 0.000121 -0.000013 0.000458 -0.000126 13 H 0.046786 -0.008282 0.000319 -0.000093 0.000885 -0.000018 14 H -0.008282 0.018204 -0.000573 0.000058 -0.000568 0.000091 15 C 0.000319 -0.000573 0.027612 0.001145 -0.000029 -0.006631 16 H -0.000093 0.000058 0.001145 0.000579 0.000649 -0.000372 17 H 0.000885 -0.000568 -0.000029 0.000649 0.003994 -0.006340 18 H -0.000018 0.000091 -0.006631 -0.000372 -0.006340 0.004587 19 O -0.000147 0.000412 0.000922 0.000371 0.001055 -0.002097 20 O -0.000382 -0.000017 0.000502 0.000032 -0.000143 0.000242 21 H -0.000021 0.000014 -0.000068 -0.000003 -0.000006 0.000013 19 20 21 1 H -0.000592 0.000542 -0.000050 2 C 0.003497 -0.000141 -0.000045 3 H 0.000132 0.000112 -0.000005 4 H 0.000359 -0.000452 0.000056 5 C -0.010951 -0.000229 -0.000256 6 C 0.003965 -0.000424 -0.000085 7 H 0.001550 -0.000365 -0.000003 8 H 0.000015 -0.001466 0.000137 9 C -0.001186 0.000737 0.000321 10 H -0.000410 0.000137 0.000010 11 C 0.000533 -0.000186 -0.000099 12 H 0.000136 -0.000331 0.000053 13 H -0.000147 -0.000382 -0.000021 14 H 0.000412 -0.000017 0.000014 15 C 0.000922 0.000502 -0.000068 16 H 0.000371 0.000032 -0.000003 17 H 0.001055 -0.000143 -0.000006 18 H -0.002097 0.000242 0.000013 19 O -0.001920 0.000731 -0.000063 20 O 0.000731 0.001502 0.000715 21 H -0.000063 0.000715 -0.000591 Mulliken charges and spin densities: 1 2 1 H 0.287636 -0.001324 2 C -1.606738 0.006839 3 H 0.225825 -0.001649 4 H 0.244874 -0.000156 5 C 2.330548 0.017876 6 C -0.324984 -0.038366 7 H 0.282452 0.013471 8 H 0.319861 0.011452 9 C -0.696606 1.068595 10 H 0.280440 -0.091980 11 C -0.829725 -0.057274 12 H 0.293483 0.009455 13 H 0.292394 0.046247 14 H 0.221654 0.011440 15 C -1.315501 0.022026 16 H 0.292075 -0.001602 17 H 0.297201 -0.013813 18 H 0.229024 0.001307 19 O -0.631036 -0.003687 20 O -0.308821 0.001117 21 H 0.115944 0.000026 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.848403 0.003710 5 C 2.330548 0.017876 6 C 0.277329 -0.013443 9 C -0.416167 0.976615 11 C -0.022193 0.009868 15 C -0.497200 0.007918 19 O -0.631036 -0.003687 20 O -0.192877 0.001143 Electronic spatial extent (au): = 1063.9103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7002 Y= -0.4447 Z= 0.4454 Tot= 1.8130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0741 YY= -47.9516 ZZ= -52.6188 XY= -2.5367 XZ= -0.7340 YZ= 0.6585 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8074 YY= 1.9299 ZZ= -2.7373 XY= -2.5367 XZ= -0.7340 YZ= 0.6585 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.3752 YYY= 20.0951 ZZZ= -3.4874 XYY= -12.3460 XXY= 9.0966 XXZ= -5.1415 XZZ= -3.1715 YZZ= 3.6065 YYZ= -0.9464 XYZ= 2.4734 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -779.5385 YYYY= -369.1757 ZZZZ= -241.6816 XXXY= -13.0197 XXXZ= 0.1532 YYYX= -32.8987 YYYZ= -8.3092 ZZZX= -1.3735 ZZZY= 0.5130 XXYY= -185.6249 XXZZ= -174.5325 YYZZ= -108.3190 XXYZ= 1.0962 YYXZ= 0.0130 ZZXY= 2.0883 N-N= 4.203448093292D+02 E-N=-1.743409444666D+03 KE= 3.844619223256D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00003 0.14936 0.05329 0.04982 2 C(13) -0.00058 -0.65288 -0.23297 -0.21778 3 H(1) -0.00006 -0.26670 -0.09517 -0.08896 4 H(1) 0.00060 2.69974 0.96333 0.90053 5 C(13) 0.05780 64.97790 23.18573 21.67430 6 C(13) -0.02743 -30.83473 -11.00260 -10.28536 7 H(1) 0.00561 25.06537 8.94395 8.36091 8 H(1) 0.00790 35.31269 12.60045 11.77905 9 C(13) 0.03880 43.61965 15.56458 14.54995 10 H(1) -0.01330 -59.44136 -21.21015 -19.82750 11 C(13) -0.02701 -30.36160 -10.83378 -10.12754 12 H(1) 0.00920 41.12941 14.67600 13.71929 13 H(1) 0.03034 135.60678 48.38787 45.23355 14 H(1) 0.00568 25.39680 9.06221 8.47146 15 C(13) 0.00154 1.73027 0.61740 0.57716 16 H(1) 0.00003 0.14778 0.05273 0.04929 17 H(1) 0.00010 0.44804 0.15987 0.14945 18 H(1) -0.00010 -0.43645 -0.15574 -0.14558 19 O(17) 0.00018 -0.11046 -0.03941 -0.03685 20 O(17) -0.00006 0.03593 0.01282 0.01199 21 H(1) 0.00003 0.15009 0.05355 0.05006 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002608 -0.001459 -0.001149 2 Atom 0.008371 -0.005599 -0.002772 3 Atom 0.003605 -0.002080 -0.001525 4 Atom 0.003164 -0.001970 -0.001194 5 Atom 0.044893 -0.040403 -0.004490 6 Atom 0.013527 -0.009069 -0.004458 7 Atom 0.009070 -0.008195 -0.000875 8 Atom 0.002767 -0.001955 -0.000812 9 Atom -0.200621 -0.546386 0.747007 10 Atom -0.048131 0.053825 -0.005694 11 Atom -0.005577 -0.001001 0.006577 12 Atom -0.004491 0.014014 -0.009523 13 Atom -0.006181 0.002554 0.003626 14 Atom 0.010220 -0.005129 -0.005090 15 Atom 0.010528 -0.007985 -0.002543 16 Atom 0.003395 -0.000105 -0.003290 17 Atom 0.004239 -0.007218 0.002980 18 Atom 0.002618 -0.002672 0.000054 19 Atom 0.007621 -0.000336 -0.007285 20 Atom -0.002789 -0.000026 0.002815 21 Atom 0.000360 0.001438 -0.001798 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002180 -0.001715 0.001251 2 Atom -0.002132 -0.005907 0.000935 3 Atom 0.000527 -0.001804 -0.000639 4 Atom -0.001214 0.000172 -0.000150 5 Atom -0.024082 0.058732 -0.013893 6 Atom -0.004948 -0.006280 0.001673 7 Atom 0.005756 -0.011282 -0.002664 8 Atom -0.009238 -0.009920 0.006638 9 Atom -0.037339 0.678827 -0.067474 10 Atom -0.036649 0.023336 0.028599 11 Atom 0.008458 0.004170 -0.012022 12 Atom 0.007819 0.000377 0.000704 13 Atom 0.005207 -0.002224 -0.011878 14 Atom 0.008834 -0.007517 -0.002486 15 Atom 0.001057 0.000585 0.002701 16 Atom 0.004568 0.001848 0.001262 17 Atom 0.003938 0.009163 0.004852 18 Atom 0.000618 0.003073 0.000956 19 Atom -0.012942 0.007134 -0.003577 20 Atom -0.002943 0.002939 0.002925 21 Atom -0.002546 0.000303 -0.000437 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0027 -1.423 -0.508 -0.475 0.1959 0.8537 -0.4825 1 H(1) Bbb -0.0017 -0.894 -0.319 -0.298 0.4934 0.3394 0.8009 Bcc 0.0043 2.316 0.827 0.773 0.8475 -0.3950 -0.3547 Baa -0.0059 -0.795 -0.284 -0.265 0.1165 0.9903 -0.0755 2 C(13) Bbb -0.0053 -0.714 -0.255 -0.238 0.3991 0.0230 0.9166 Bcc 0.0112 1.508 0.538 0.503 0.9095 -0.1369 -0.3925 Baa -0.0026 -1.374 -0.490 -0.458 0.1347 0.7266 0.6738 3 H(1) Bbb -0.0017 -0.895 -0.319 -0.299 -0.2971 0.6783 -0.6720 Bcc 0.0043 2.269 0.810 0.757 0.9453 0.1096 -0.3072 Baa -0.0023 -1.203 -0.429 -0.401 0.2143 0.9713 0.1032 4 H(1) Bbb -0.0012 -0.636 -0.227 -0.212 -0.0646 -0.0913 0.9937 Bcc 0.0034 1.838 0.656 0.613 0.9746 -0.2197 0.0432 Baa -0.0471 -6.324 -2.257 -2.110 0.3930 0.8840 -0.2533 5 C(13) Bbb -0.0427 -5.730 -2.044 -1.911 -0.4236 0.4185 0.8034 Bcc 0.0898 12.054 4.301 4.021 0.8162 -0.2084 0.5389 Baa -0.0101 -1.360 -0.485 -0.454 0.1815 0.9795 -0.0878 6 C(13) Bbb -0.0064 -0.863 -0.308 -0.288 0.3065 0.0285 0.9515 Bcc 0.0166 2.223 0.793 0.742 0.9344 -0.1996 -0.2950 Baa -0.0101 -5.400 -1.927 -1.801 -0.4069 0.8806 -0.2429 7 H(1) Bbb -0.0078 -4.170 -1.488 -1.391 0.4048 0.4123 0.8162 Bcc 0.0179 9.570 3.415 3.192 0.8189 0.2338 -0.5242 Baa -0.0096 -5.119 -1.826 -1.707 0.7382 0.4901 0.4635 8 H(1) Bbb -0.0080 -4.291 -1.531 -1.431 -0.0335 0.7129 -0.7004 Bcc 0.0176 9.410 3.358 3.139 0.6737 -0.5016 -0.5427 Baa -0.5553 -74.519 -26.590 -24.857 0.8423 0.3359 -0.4216 9 C(13) Bbb -0.5493 -73.712 -26.302 -24.588 -0.2778 0.9407 0.1944 Bcc 1.1046 148.230 52.892 49.444 0.4620 -0.0466 0.8857 Baa -0.0745 -39.748 -14.183 -13.258 0.8412 0.3349 -0.4245 10 H(1) Bbb 0.0031 1.652 0.589 0.551 0.4883 -0.1334 0.8624 Bcc 0.0714 38.096 13.594 12.707 -0.2322 0.9328 0.2757 Baa -0.0173 -2.315 -0.826 -0.772 -0.6248 0.6477 0.4361 11 C(13) Bbb 0.0017 0.229 0.082 0.077 0.7753 0.4488 0.4443 Bcc 0.0155 2.086 0.744 0.696 -0.0920 -0.6157 0.7826 Baa -0.0096 -5.096 -1.819 -1.700 -0.0578 -0.0107 0.9983 12 H(1) Bbb -0.0073 -3.920 -1.399 -1.307 0.9373 -0.3448 0.0506 Bcc 0.0169 9.016 3.217 3.007 0.3436 0.9386 0.0299 Baa -0.0104 -5.540 -1.977 -1.848 -0.5752 0.6667 0.4739 13 H(1) Bbb -0.0058 -3.105 -1.108 -1.036 0.7854 0.2884 0.5476 Bcc 0.0162 8.645 3.085 2.884 -0.2284 -0.6873 0.6895 Baa -0.0096 -5.096 -1.819 -1.700 -0.4980 0.7617 -0.4146 14 H(1) Bbb -0.0075 -4.000 -1.427 -1.334 0.0975 0.5242 0.8460 Bcc 0.0170 9.097 3.246 3.034 0.8617 0.3808 -0.3353 Baa -0.0091 -1.225 -0.437 -0.409 -0.0386 0.9257 -0.3763 15 C(13) Bbb -0.0015 -0.202 -0.072 -0.067 -0.0777 0.3727 0.9247 Bcc 0.0106 1.426 0.509 0.476 0.9962 0.0649 0.0576 Baa -0.0038 -2.015 -0.719 -0.672 -0.1820 -0.1095 0.9772 16 H(1) Bbb -0.0032 -1.732 -0.618 -0.578 -0.5643 0.8255 -0.0126 Bcc 0.0070 3.747 1.337 1.250 0.8053 0.5537 0.2121 Baa -0.0092 -4.892 -1.746 -1.632 -0.0401 0.9380 -0.3444 17 H(1) Bbb -0.0054 -2.875 -1.026 -0.959 0.7179 -0.2127 -0.6628 Bcc 0.0146 7.767 2.771 2.591 0.6950 0.2738 0.6649 Baa -0.0030 -1.608 -0.574 -0.537 0.1204 0.9072 -0.4031 18 H(1) Bbb -0.0018 -0.959 -0.342 -0.320 -0.5611 0.3971 0.7263 Bcc 0.0048 2.568 0.916 0.856 0.8189 0.1388 0.5568 Baa -0.0111 0.801 0.286 0.267 -0.5874 -0.4952 0.6401 19 O(17) Bbb -0.0084 0.610 0.218 0.204 0.2183 0.6646 0.7146 Bcc 0.0195 -1.411 -0.503 -0.471 0.7793 -0.5595 0.2823 Baa -0.0064 0.467 0.166 0.156 0.7481 0.5267 -0.4037 20 O(17) Bbb 0.0016 -0.118 -0.042 -0.039 -0.6396 0.7345 -0.2269 Bcc 0.0048 -0.348 -0.124 -0.116 0.1770 0.4279 0.8863 Baa -0.0019 -0.993 -0.354 -0.331 0.1293 0.2276 0.9651 21 H(1) Bbb -0.0017 -0.904 -0.322 -0.301 0.7691 0.5914 -0.2425 Bcc 0.0036 1.896 0.677 0.633 -0.6260 0.7736 -0.0986 --------------------------------------------------------------------------------- 1\1\GINC-NODE363\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\04-Jul-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M010\\0,2\H,-1.9181381 999,0.7168647648,1.5229124089\C,-2.0410614338,-0.0765624772,0.78685036 48\H,-2.3259979826,-0.98545044,1.3163939034\H,-2.8514024697,0.19089414 41,0.1073859582\C,-0.751958456,-0.3059473645,0.0083008839\C,0.42069044 71,-0.5909987636,0.9782566253\H,0.115431633,-1.4413208993,1.5933141473 \H,0.5022080603,0.2735507692,1.6421464558\C,1.7327672801,-0.8654605476 ,0.3380999404\H,1.9801134086,-1.8875367378,0.081128448\C,2.6033598872, 0.2272603544,-0.1615924449\H,2.5843595708,1.0870834781,0.51194473\H,2. 2593683298,0.6006648913,-1.134693272\H,3.6360806626,-0.1010029643,-0.2 815200231\C,-0.9205522516,-1.4204283422,-1.0136033168\H,-1.1005019296, -2.3637757052,-0.4985363549\H,-0.0224945226,-1.5238960086,-1.620419351 5\H,-1.7658091774,-1.2151718635,-1.669698182\O,-0.4590349478,0.8275110 92,-0.8257923303\O,-0.2539486025,1.9851381713,-0.0211104527\H,-1.05946 43061,2.4815314486,-0.1932121377\\Version=EM64L-G09RevD.01\State=2-A\H F=-386.7959169\S2=0.754926\S2-1=0.\S2A=0.750019\RMSD=5.702e-09\RMSF=1. 014e-05\Dipole=-0.6702375,-0.1615596,0.1829038\Quadrupole=0.5153291,1. 5098052,-2.0251343,-1.8638712,-0.560305,0.5134887\PG=C01 [X(C6H13O2)]\ \@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 3 days 22 hours 6 minutes 25.8 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 4 14:14:15 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-p10-avtz.chk" ---- M010 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.9181381999,0.7168647648,1.5229124089 C,0,-2.0410614338,-0.0765624772,0.7868503648 H,0,-2.3259979826,-0.98545044,1.3163939034 H,0,-2.8514024697,0.1908941441,0.1073859582 C,0,-0.751958456,-0.3059473645,0.0083008839 C,0,0.4206904471,-0.5909987636,0.9782566253 H,0,0.115431633,-1.4413208993,1.5933141473 H,0,0.5022080603,0.2735507692,1.6421464558 C,0,1.7327672801,-0.8654605476,0.3380999404 H,0,1.9801134086,-1.8875367378,0.081128448 C,0,2.6033598872,0.2272603544,-0.1615924449 H,0,2.5843595708,1.0870834781,0.51194473 H,0,2.2593683298,0.6006648913,-1.134693272 H,0,3.6360806626,-0.1010029643,-0.2815200231 C,0,-0.9205522516,-1.4204283422,-1.0136033168 H,0,-1.1005019296,-2.3637757052,-0.4985363549 H,0,-0.0224945226,-1.5238960086,-1.6204193515 H,0,-1.7658091774,-1.2151718635,-1.669698182 O,0,-0.4590349478,0.827511092,-0.8257923303 O,0,-0.2539486025,1.9851381713,-0.0211104527 H,0,-1.0594643061,2.4815314486,-0.1932121377 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0908 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5233 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5483 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5214 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4374 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0931 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4855 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0825 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4838 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0924 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0976 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0898 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.0888 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0895 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4247 calculate D2E/DX2 analytically ! ! R20 R(20,21) 0.9617 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.9779 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.0362 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.073 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.2357 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.1213 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3176 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.394 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.0884 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 110.504 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.7062 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.7537 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.1484 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.514 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 106.9392 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.6591 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.1208 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.2099 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.9985 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 118.5914 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 121.8231 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 118.7709 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.2111 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.4214 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.7824 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 105.8677 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.7408 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.5644 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.5689 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.6438 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.6366 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.5033 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.6383 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.7955 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 110.0179 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 101.4059 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 55.1328 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.6236 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -67.7314 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -64.4345 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.0564 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 172.7014 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 176.1572 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -59.3519 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 53.2931 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 55.7422 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -58.5429 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 178.5737 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -68.3939 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 177.321 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 54.4376 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 178.4605 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 64.1754 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -58.708 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -65.0056 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 175.4006 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.7508 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 58.7399 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -60.8539 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 178.4962 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 177.1528 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 57.559 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -63.0909 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 62.2984 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -60.3559 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -179.4433 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -89.3446 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 80.1892 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) 31.5113 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,11) -158.955 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) 149.4032 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) -41.063 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 38.8059 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -79.0539 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) 160.5565 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -151.6785 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 90.4617 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) -29.9279 calculate D2E/DX2 analytically ! ! D43 D(5,19,20,21) -107.207 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.918138 0.716865 1.522912 2 6 0 -2.041061 -0.076562 0.786850 3 1 0 -2.325998 -0.985450 1.316394 4 1 0 -2.851402 0.190894 0.107386 5 6 0 -0.751958 -0.305947 0.008301 6 6 0 0.420690 -0.590999 0.978257 7 1 0 0.115432 -1.441321 1.593314 8 1 0 0.502208 0.273551 1.642146 9 6 0 1.732767 -0.865461 0.338100 10 1 0 1.980113 -1.887537 0.081128 11 6 0 2.603360 0.227260 -0.161592 12 1 0 2.584360 1.087083 0.511945 13 1 0 2.259368 0.600665 -1.134693 14 1 0 3.636081 -0.101003 -0.281520 15 6 0 -0.920552 -1.420428 -1.013603 16 1 0 -1.100502 -2.363776 -0.498536 17 1 0 -0.022495 -1.523896 -1.620419 18 1 0 -1.765809 -1.215172 -1.669698 19 8 0 -0.459035 0.827511 -0.825792 20 8 0 -0.253949 1.985138 -0.021110 21 1 0 -1.059464 2.481531 -0.193212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089231 0.000000 3 H 1.762633 1.089808 0.000000 4 H 1.775202 1.090806 1.766787 0.000000 5 C 2.167987 1.523333 2.156486 2.159707 0.000000 6 C 2.734461 2.522202 2.795394 3.475106 1.548281 7 H 2.966164 2.676455 2.499016 3.697866 2.133941 8 H 2.463498 2.705980 3.112868 3.689041 2.139674 9 C 4.151704 3.881433 4.176725 4.709960 2.568206 10 H 4.904897 4.466264 4.569708 5.259668 3.157680 11 C 4.849867 4.750000 5.287124 5.461511 3.401667 12 H 4.629428 4.777464 5.390190 5.523978 3.650371 13 H 4.952568 4.758641 5.435915 5.275476 3.346113 14 H 5.896968 5.776846 6.235540 6.505681 4.402373 15 C 3.463685 2.510607 2.755607 2.753391 1.521440 16 H 3.774272 2.787152 2.587584 3.155809 2.147795 17 H 4.300582 3.458950 3.771064 3.732095 2.160612 18 H 3.734800 2.721548 3.046856 2.512680 2.161079 19 O 2.767244 2.433264 3.370659 2.645662 1.437443 20 O 2.600394 2.845555 3.860920 3.159524 2.344771 21 H 2.607001 2.909966 3.987854 2.923768 2.811620 6 7 8 9 10 6 C 0.000000 7 H 1.092944 0.000000 8 H 1.093088 1.758626 0.000000 9 C 1.485488 2.126723 2.124185 0.000000 10 H 2.217577 2.441895 3.048160 1.082522 0.000000 11 C 2.594774 3.471836 2.769559 1.483800 2.218043 12 H 2.777566 3.695645 2.504904 2.137255 3.065792 13 H 3.043905 4.025940 3.302341 2.143817 2.783407 14 H 3.487960 4.207900 3.696206 2.142645 2.462812 15 C 2.540549 2.805302 3.456417 3.029059 3.135361 16 H 2.763636 2.589451 3.755888 3.312450 3.170648 17 H 2.796395 3.217752 3.761710 2.711140 2.652911 18 H 3.490278 3.773256 4.281181 4.048900 4.189201 19 O 2.457779 3.365960 2.705842 3.004130 3.760776 20 O 2.844355 3.805710 2.503543 3.493134 4.472035 21 H 3.606056 4.467754 3.268416 4.391037 5.329451 11 12 13 14 15 11 C 0.000000 12 H 1.092387 0.000000 13 H 1.097582 1.747466 0.000000 14 H 1.090253 1.774050 1.765100 0.000000 15 C 3.982306 4.571577 3.769798 4.799972 0.000000 16 H 4.532725 5.148563 4.525631 5.253804 1.089761 17 H 3.477044 4.261441 3.155406 4.147583 1.088779 18 H 4.841966 5.383671 4.448095 5.687603 1.089518 19 O 3.190568 3.334542 2.745286 4.234187 2.302499 20 O 3.357690 3.024342 3.077921 4.421779 3.609333 21 H 4.301049 3.964743 3.929211 5.359611 3.989690 16 17 18 19 20 16 H 0.000000 17 H 1.768084 0.000000 18 H 1.770182 1.771125 0.000000 19 O 3.271527 2.520142 2.567565 0.000000 20 O 4.456191 3.863247 3.904555 1.424666 0.000000 21 H 4.855091 4.376720 4.042839 1.869881 0.961707 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.957191 0.673782 1.499769 2 6 0 -2.056631 -0.120257 0.760826 3 1 0 -2.329599 -1.035673 1.285406 4 1 0 -2.864562 0.132910 0.073068 5 6 0 -0.754899 -0.322845 -0.004024 6 6 0 0.412425 -0.587208 0.978137 7 1 0 0.117069 -1.444653 1.588121 8 1 0 0.469873 0.277295 1.644602 9 6 0 1.736492 -0.834724 0.351833 10 1 0 2.006452 -1.851234 0.095547 11 6 0 2.591070 0.275798 -0.136122 12 1 0 2.548012 1.133602 0.538880 13 1 0 2.250514 0.644597 -1.112183 14 1 0 3.631225 -0.032082 -0.245393 15 6 0 -0.890639 -1.438133 -1.029932 16 1 0 -1.057818 -2.385931 -0.518747 17 1 0 0.015824 -1.522802 -1.627088 18 1 0 -1.732523 -1.247884 -1.694828 19 8 0 -0.474992 0.817925 -0.832600 20 8 0 -0.301240 1.977539 -0.023416 21 1 0 -1.114330 2.458574 -0.203333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5538966 1.6633735 1.3272936 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 420.3586150964 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 420.3448093292 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 1.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p10-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 = 0.7549 S= 0.5025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795916942 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 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 0.10054366D+03 **** Warning!!: The largest beta MO coefficient is 0.10904255D+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= 6.67D+01 9.10D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 7.49D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 3.49D-01 5.80D-02. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 5.49D-03 7.89D-03. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 5.82D-05 7.52D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 5.01D-07 6.99D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 4.71D-09 4.66D-06. 41 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 4.28D-11 4.09D-07. 5 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 4.23D-13 4.45D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 9.17D-15 5.10D-09. 2 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 1.78D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 492 with 66 vectors. Isotropic polarizability for W= 0.000000 85.36 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 -- -19.30719 -19.30709 -10.34959 -10.28335 -10.27874 Alpha occ. eigenvalues -- -10.27713 -10.27671 -10.26438 -1.23196 -1.02065 Alpha occ. eigenvalues -- -0.89892 -0.85900 -0.79585 -0.78411 -0.68277 Alpha occ. eigenvalues -- -0.65718 -0.60120 -0.57893 -0.55849 -0.53991 Alpha occ. eigenvalues -- -0.52213 -0.50264 -0.48691 -0.47643 -0.46960 Alpha occ. eigenvalues -- -0.46502 -0.44830 -0.43286 -0.42394 -0.41071 Alpha occ. eigenvalues -- -0.38574 -0.35525 -0.25789 Alpha virt. eigenvalues -- 0.02850 0.03485 0.03848 0.03962 0.05208 Alpha virt. eigenvalues -- 0.05421 0.05786 0.05995 0.06062 0.07511 Alpha virt. eigenvalues -- 0.07792 0.08228 0.08419 0.09971 0.10443 Alpha virt. eigenvalues -- 0.11215 0.11396 0.12033 0.12326 0.12607 Alpha virt. eigenvalues -- 0.13269 0.13592 0.14084 0.14145 0.14863 Alpha virt. eigenvalues -- 0.15032 0.15518 0.15746 0.15900 0.16627 Alpha virt. eigenvalues -- 0.16860 0.17126 0.17776 0.18482 0.19309 Alpha virt. eigenvalues -- 0.19721 0.20311 0.21106 0.22305 0.22737 Alpha virt. eigenvalues -- 0.23291 0.23699 0.24163 0.24305 0.25200 Alpha virt. eigenvalues -- 0.25575 0.25816 0.26107 0.26785 0.27909 Alpha virt. eigenvalues -- 0.28255 0.28545 0.29098 0.29604 0.30774 Alpha virt. eigenvalues -- 0.30790 0.31349 0.32101 0.32515 0.32780 Alpha virt. eigenvalues -- 0.32963 0.33643 0.34364 0.34547 0.34890 Alpha virt. eigenvalues -- 0.36011 0.36391 0.36568 0.37377 0.37630 Alpha virt. eigenvalues -- 0.37843 0.37913 0.38709 0.38790 0.39308 Alpha virt. eigenvalues -- 0.39956 0.40162 0.40942 0.41261 0.41882 Alpha virt. eigenvalues -- 0.42119 0.42873 0.43127 0.43389 0.43836 Alpha virt. eigenvalues -- 0.44052 0.44788 0.45043 0.45690 0.46022 Alpha virt. eigenvalues -- 0.46321 0.46983 0.47666 0.47890 0.48369 Alpha virt. eigenvalues -- 0.48673 0.49087 0.49474 0.50023 0.50644 Alpha virt. eigenvalues -- 0.51514 0.51785 0.52286 0.52774 0.52906 Alpha virt. eigenvalues -- 0.53610 0.54284 0.54895 0.55681 0.55971 Alpha virt. eigenvalues -- 0.56532 0.56914 0.57483 0.57644 0.58050 Alpha virt. eigenvalues -- 0.58349 0.59144 0.60080 0.60705 0.61072 Alpha virt. eigenvalues -- 0.61547 0.62215 0.62919 0.63765 0.63986 Alpha virt. eigenvalues -- 0.64554 0.66212 0.66563 0.67370 0.67501 Alpha virt. eigenvalues -- 0.68751 0.69581 0.70512 0.71160 0.71814 Alpha virt. eigenvalues -- 0.72304 0.73904 0.74438 0.74538 0.75585 Alpha virt. eigenvalues -- 0.75976 0.77584 0.78042 0.78602 0.79091 Alpha virt. eigenvalues -- 0.79226 0.79634 0.80026 0.80444 0.81419 Alpha virt. eigenvalues -- 0.81764 0.82000 0.82894 0.83258 0.84608 Alpha virt. eigenvalues -- 0.85205 0.85582 0.86296 0.87277 0.87581 Alpha virt. eigenvalues -- 0.88691 0.89199 0.89586 0.90477 0.90878 Alpha virt. eigenvalues -- 0.91463 0.91479 0.91909 0.92494 0.93264 Alpha virt. eigenvalues -- 0.93631 0.93901 0.95185 0.95405 0.96325 Alpha virt. eigenvalues -- 0.97281 0.97602 0.98124 0.98748 0.99578 Alpha virt. eigenvalues -- 1.00221 1.00639 1.01217 1.01434 1.02382 Alpha virt. eigenvalues -- 1.02899 1.03397 1.04699 1.05714 1.06524 Alpha virt. eigenvalues -- 1.06746 1.07658 1.08287 1.08624 1.09451 Alpha virt. eigenvalues -- 1.11058 1.11363 1.11835 1.12749 1.13037 Alpha virt. eigenvalues -- 1.13094 1.13693 1.14442 1.14764 1.15894 Alpha virt. eigenvalues -- 1.16847 1.17257 1.17888 1.19084 1.19548 Alpha virt. eigenvalues -- 1.20211 1.20437 1.21277 1.22518 1.23025 Alpha virt. eigenvalues -- 1.23344 1.23844 1.25007 1.25719 1.25967 Alpha virt. eigenvalues -- 1.27201 1.28699 1.28983 1.29788 1.30586 Alpha virt. eigenvalues -- 1.30850 1.31673 1.32492 1.33047 1.34230 Alpha virt. eigenvalues -- 1.34947 1.36292 1.36486 1.37829 1.38186 Alpha virt. eigenvalues -- 1.39341 1.39409 1.40986 1.41522 1.42276 Alpha virt. eigenvalues -- 1.42865 1.43806 1.45083 1.46404 1.46494 Alpha virt. eigenvalues -- 1.47184 1.47387 1.48561 1.49247 1.50107 Alpha virt. eigenvalues -- 1.50579 1.51569 1.51874 1.52888 1.53715 Alpha virt. eigenvalues -- 1.54127 1.55111 1.55789 1.56122 1.57452 Alpha virt. eigenvalues -- 1.57934 1.58551 1.59437 1.59925 1.60684 Alpha virt. eigenvalues -- 1.61750 1.61895 1.62066 1.62376 1.62735 Alpha virt. eigenvalues -- 1.64697 1.65448 1.65617 1.65837 1.67667 Alpha virt. eigenvalues -- 1.67994 1.68432 1.69303 1.69701 1.70637 Alpha virt. eigenvalues -- 1.71307 1.71740 1.72815 1.72954 1.73853 Alpha virt. eigenvalues -- 1.74257 1.75742 1.76521 1.77973 1.78751 Alpha virt. eigenvalues -- 1.78806 1.79986 1.80693 1.81637 1.82514 Alpha virt. eigenvalues -- 1.83484 1.84806 1.85269 1.86147 1.86360 Alpha virt. eigenvalues -- 1.87001 1.88381 1.89058 1.89393 1.91145 Alpha virt. eigenvalues -- 1.91514 1.93355 1.94142 1.95007 1.95277 Alpha virt. eigenvalues -- 1.96602 1.97711 1.98478 1.98744 1.99694 Alpha virt. eigenvalues -- 2.00305 2.01561 2.01946 2.03528 2.03808 Alpha virt. eigenvalues -- 2.04407 2.06298 2.08079 2.09041 2.10125 Alpha virt. eigenvalues -- 2.11274 2.11648 2.13498 2.14102 2.14947 Alpha virt. eigenvalues -- 2.16490 2.16851 2.17353 2.18428 2.18858 Alpha virt. eigenvalues -- 2.19967 2.21230 2.22259 2.23317 2.24265 Alpha virt. eigenvalues -- 2.24591 2.26229 2.28225 2.29176 2.29844 Alpha virt. eigenvalues -- 2.31487 2.34227 2.34729 2.36052 2.36479 Alpha virt. eigenvalues -- 2.37025 2.39394 2.40032 2.40829 2.42217 Alpha virt. eigenvalues -- 2.43038 2.45949 2.47223 2.49074 2.52162 Alpha virt. eigenvalues -- 2.52652 2.54536 2.56936 2.58298 2.59889 Alpha virt. eigenvalues -- 2.61351 2.64178 2.66162 2.69705 2.70752 Alpha virt. eigenvalues -- 2.73810 2.75185 2.78653 2.79420 2.82266 Alpha virt. eigenvalues -- 2.83853 2.89067 2.89256 2.91611 2.95656 Alpha virt. eigenvalues -- 2.96851 3.00033 3.02201 3.05016 3.06594 Alpha virt. eigenvalues -- 3.08752 3.11874 3.15416 3.17023 3.18983 Alpha virt. eigenvalues -- 3.20389 3.22232 3.22914 3.24713 3.25807 Alpha virt. eigenvalues -- 3.28703 3.29763 3.31535 3.31715 3.33466 Alpha virt. eigenvalues -- 3.36238 3.36939 3.39368 3.40250 3.40663 Alpha virt. eigenvalues -- 3.43112 3.43882 3.44160 3.46179 3.46964 Alpha virt. eigenvalues -- 3.47866 3.49045 3.49704 3.50298 3.51042 Alpha virt. eigenvalues -- 3.53274 3.54105 3.54471 3.55983 3.56523 Alpha virt. eigenvalues -- 3.58673 3.59175 3.60791 3.61370 3.62169 Alpha virt. eigenvalues -- 3.63494 3.64179 3.64656 3.66712 3.67011 Alpha virt. eigenvalues -- 3.68258 3.69561 3.69939 3.71828 3.72648 Alpha virt. eigenvalues -- 3.74069 3.75594 3.76656 3.77330 3.78344 Alpha virt. eigenvalues -- 3.79111 3.80164 3.80875 3.81444 3.84165 Alpha virt. eigenvalues -- 3.84721 3.86013 3.87770 3.88527 3.89072 Alpha virt. eigenvalues -- 3.90670 3.91581 3.93402 3.95343 3.95742 Alpha virt. eigenvalues -- 3.96472 3.97440 3.98685 4.01015 4.01595 Alpha virt. eigenvalues -- 4.01967 4.02953 4.03977 4.05183 4.06918 Alpha virt. eigenvalues -- 4.07698 4.09275 4.09562 4.11655 4.12956 Alpha virt. eigenvalues -- 4.14248 4.15607 4.16005 4.17093 4.18225 Alpha virt. eigenvalues -- 4.20264 4.20666 4.21143 4.22558 4.24109 Alpha virt. eigenvalues -- 4.26682 4.27490 4.27746 4.32364 4.33862 Alpha virt. eigenvalues -- 4.34973 4.35316 4.36901 4.38360 4.40964 Alpha virt. eigenvalues -- 4.42687 4.43513 4.44431 4.46333 4.47717 Alpha virt. eigenvalues -- 4.48157 4.49266 4.51016 4.52189 4.54140 Alpha virt. eigenvalues -- 4.56048 4.56616 4.57775 4.58575 4.61637 Alpha virt. eigenvalues -- 4.61918 4.63050 4.64455 4.65460 4.66391 Alpha virt. eigenvalues -- 4.67794 4.68689 4.69599 4.71164 4.73363 Alpha virt. eigenvalues -- 4.74146 4.75124 4.76794 4.77454 4.80583 Alpha virt. eigenvalues -- 4.81010 4.83623 4.86190 4.87291 4.88249 Alpha virt. eigenvalues -- 4.89069 4.90608 4.94213 4.95669 4.96867 Alpha virt. eigenvalues -- 4.97732 4.99462 5.01065 5.02175 5.03787 Alpha virt. eigenvalues -- 5.05538 5.06946 5.08395 5.09072 5.09916 Alpha virt. eigenvalues -- 5.12762 5.15099 5.15654 5.17765 5.18826 Alpha virt. eigenvalues -- 5.19244 5.20743 5.22024 5.23319 5.24815 Alpha virt. eigenvalues -- 5.26144 5.27522 5.29025 5.29587 5.31079 Alpha virt. eigenvalues -- 5.32184 5.34243 5.36168 5.37885 5.39184 Alpha virt. eigenvalues -- 5.40989 5.43261 5.44520 5.44920 5.46191 Alpha virt. eigenvalues -- 5.50128 5.56570 5.57056 5.57208 5.59606 Alpha virt. eigenvalues -- 5.60014 5.61536 5.66004 5.66680 5.70907 Alpha virt. eigenvalues -- 5.79353 5.81525 5.84333 5.85600 5.87005 Alpha virt. eigenvalues -- 5.91052 5.92081 5.93667 5.96713 5.97825 Alpha virt. eigenvalues -- 5.99222 6.01892 6.05066 6.07393 6.08316 Alpha virt. eigenvalues -- 6.12323 6.15675 6.27065 6.32960 6.38665 Alpha virt. eigenvalues -- 6.40781 6.42077 6.47628 6.54160 6.56180 Alpha virt. eigenvalues -- 6.60074 6.62145 6.64117 6.65307 6.70177 Alpha virt. eigenvalues -- 6.74775 6.77464 6.80033 6.83302 6.86501 Alpha virt. eigenvalues -- 6.95777 6.96797 7.02270 7.04655 7.06737 Alpha virt. eigenvalues -- 7.14472 7.17596 7.23954 7.35688 7.42199 Alpha virt. eigenvalues -- 7.56242 7.66965 7.79601 7.89716 8.26583 Alpha virt. eigenvalues -- 8.43080 15.63899 15.84773 16.35626 17.23414 Alpha virt. eigenvalues -- 17.52828 18.02409 18.68200 19.81972 Beta occ. eigenvalues -- -19.30716 -19.30710 -10.34824 -10.27962 -10.27709 Beta occ. eigenvalues -- -10.27665 -10.27229 -10.26508 -1.23184 -1.01995 Beta occ. eigenvalues -- -0.89123 -0.84660 -0.79544 -0.78164 -0.67211 Beta occ. eigenvalues -- -0.64629 -0.59657 -0.57681 -0.55528 -0.53678 Beta occ. eigenvalues -- -0.51707 -0.49847 -0.48000 -0.46932 -0.46744 Beta occ. eigenvalues -- -0.46457 -0.44626 -0.42901 -0.41975 -0.40649 Beta occ. eigenvalues -- -0.38290 -0.35259 Beta virt. eigenvalues -- 0.02864 0.02983 0.03677 0.04091 0.04210 Beta virt. eigenvalues -- 0.05380 0.05669 0.05994 0.06331 0.06381 Beta virt. eigenvalues -- 0.07714 0.07976 0.08487 0.08730 0.10052 Beta virt. eigenvalues -- 0.10753 0.11512 0.11886 0.12252 0.12508 Beta virt. eigenvalues -- 0.12886 0.13441 0.13761 0.14224 0.14323 Beta virt. eigenvalues -- 0.15051 0.15235 0.15741 0.16114 0.16183 Beta virt. eigenvalues -- 0.16966 0.17114 0.17598 0.17930 0.18661 Beta virt. eigenvalues -- 0.19533 0.19873 0.20436 0.21341 0.22460 Beta virt. eigenvalues -- 0.23138 0.23431 0.23926 0.24352 0.24576 Beta virt. eigenvalues -- 0.25403 0.25863 0.26003 0.26360 0.26985 Beta virt. eigenvalues -- 0.28210 0.28455 0.28646 0.29285 0.29851 Beta virt. eigenvalues -- 0.31024 0.31173 0.31587 0.32205 0.32878 Beta virt. eigenvalues -- 0.32901 0.33262 0.33834 0.34550 0.34768 Beta virt. eigenvalues -- 0.35108 0.36132 0.36415 0.36848 0.37459 Beta virt. eigenvalues -- 0.37770 0.37969 0.38216 0.38828 0.38941 Beta virt. eigenvalues -- 0.39483 0.40070 0.40380 0.41085 0.41574 Beta virt. eigenvalues -- 0.42014 0.42214 0.42957 0.43170 0.43465 Beta virt. eigenvalues -- 0.44180 0.44550 0.44893 0.45242 0.45767 Beta virt. eigenvalues -- 0.46169 0.46564 0.47115 0.47950 0.48105 Beta virt. eigenvalues -- 0.48588 0.48853 0.49248 0.49636 0.50067 Beta virt. eigenvalues -- 0.50765 0.51698 0.51886 0.52347 0.52893 Beta virt. eigenvalues -- 0.53190 0.53821 0.54462 0.54937 0.55779 Beta virt. eigenvalues -- 0.56110 0.56672 0.56999 0.57552 0.57736 Beta virt. eigenvalues -- 0.58148 0.58559 0.59312 0.60162 0.61058 Beta virt. eigenvalues -- 0.61110 0.61824 0.62288 0.63081 0.63876 Beta virt. eigenvalues -- 0.64068 0.64715 0.66282 0.66633 0.67414 Beta virt. eigenvalues -- 0.67761 0.68989 0.69661 0.70701 0.71251 Beta virt. eigenvalues -- 0.71876 0.72362 0.73937 0.74565 0.74638 Beta virt. eigenvalues -- 0.75675 0.76077 0.77701 0.78082 0.78677 Beta virt. eigenvalues -- 0.79126 0.79429 0.79661 0.80037 0.80621 Beta virt. eigenvalues -- 0.81522 0.81817 0.82047 0.83006 0.83274 Beta virt. eigenvalues -- 0.84690 0.85230 0.85687 0.86276 0.87402 Beta virt. eigenvalues -- 0.87661 0.88769 0.89296 0.89713 0.90558 Beta virt. eigenvalues -- 0.90942 0.91570 0.91656 0.91929 0.92534 Beta virt. eigenvalues -- 0.93398 0.93684 0.93950 0.95287 0.95534 Beta virt. eigenvalues -- 0.96347 0.97440 0.97777 0.98253 0.98937 Beta virt. eigenvalues -- 0.99600 1.00290 1.00733 1.01308 1.01513 Beta virt. eigenvalues -- 1.02509 1.02979 1.03374 1.04832 1.05779 Beta virt. eigenvalues -- 1.06571 1.06858 1.07870 1.08382 1.08768 Beta virt. eigenvalues -- 1.09497 1.11241 1.11432 1.11933 1.12787 Beta virt. eigenvalues -- 1.13156 1.13210 1.13802 1.14483 1.14870 Beta virt. eigenvalues -- 1.16019 1.16961 1.17321 1.17931 1.19111 Beta virt. eigenvalues -- 1.19607 1.20198 1.20753 1.21312 1.22633 Beta virt. eigenvalues -- 1.23056 1.23610 1.23915 1.25128 1.25717 Beta virt. eigenvalues -- 1.25977 1.27375 1.28751 1.29119 1.29819 Beta virt. eigenvalues -- 1.30636 1.30904 1.31773 1.32640 1.33097 Beta virt. eigenvalues -- 1.34252 1.35026 1.36319 1.36627 1.37910 Beta virt. eigenvalues -- 1.38199 1.39435 1.39461 1.41014 1.41615 Beta virt. eigenvalues -- 1.42281 1.42955 1.43986 1.45150 1.46433 Beta virt. eigenvalues -- 1.46563 1.47393 1.47510 1.48643 1.49313 Beta virt. eigenvalues -- 1.50174 1.50815 1.51795 1.51967 1.52915 Beta virt. eigenvalues -- 1.53890 1.54269 1.55286 1.55876 1.56258 Beta virt. eigenvalues -- 1.57581 1.58383 1.58690 1.59689 1.60005 Beta virt. eigenvalues -- 1.60890 1.61847 1.61963 1.62230 1.62496 Beta virt. eigenvalues -- 1.62898 1.64790 1.65538 1.65689 1.65991 Beta virt. eigenvalues -- 1.67741 1.68073 1.68656 1.69376 1.69806 Beta virt. eigenvalues -- 1.70757 1.71449 1.71906 1.72909 1.73189 Beta virt. eigenvalues -- 1.73985 1.74364 1.75876 1.76713 1.78059 Beta virt. eigenvalues -- 1.78946 1.79190 1.80057 1.80816 1.81755 Beta virt. eigenvalues -- 1.82649 1.83608 1.85061 1.85497 1.86244 Beta virt. eigenvalues -- 1.86511 1.87035 1.88456 1.89256 1.89649 Beta virt. eigenvalues -- 1.91262 1.91661 1.93392 1.94307 1.95151 Beta virt. eigenvalues -- 1.95610 1.96942 1.97883 1.98768 1.98976 Beta virt. eigenvalues -- 1.99775 2.00460 2.01790 2.02137 2.03645 Beta virt. eigenvalues -- 2.03955 2.04532 2.06394 2.08203 2.09117 Beta virt. eigenvalues -- 2.10215 2.11400 2.11764 2.13633 2.14310 Beta virt. eigenvalues -- 2.15056 2.16622 2.17030 2.17501 2.18756 Beta virt. eigenvalues -- 2.18951 2.20033 2.21297 2.22546 2.23429 Beta virt. eigenvalues -- 2.24407 2.24837 2.26301 2.28278 2.29356 Beta virt. eigenvalues -- 2.30184 2.31705 2.34462 2.35020 2.36235 Beta virt. eigenvalues -- 2.36757 2.37435 2.39545 2.40185 2.41065 Beta virt. eigenvalues -- 2.42409 2.43174 2.46195 2.47475 2.49240 Beta virt. eigenvalues -- 2.52300 2.52742 2.54759 2.57066 2.58460 Beta virt. eigenvalues -- 2.59935 2.61465 2.64295 2.66272 2.69950 Beta virt. eigenvalues -- 2.71032 2.73899 2.75311 2.79167 2.79734 Beta virt. eigenvalues -- 2.82359 2.84047 2.89256 2.89382 2.91764 Beta virt. eigenvalues -- 2.95888 2.96969 3.00156 3.02890 3.05566 Beta virt. eigenvalues -- 3.06744 3.08816 3.12501 3.16249 3.17326 Beta virt. eigenvalues -- 3.19802 3.20647 3.22639 3.24123 3.25207 Beta virt. eigenvalues -- 3.26374 3.29490 3.30101 3.31972 3.32539 Beta virt. eigenvalues -- 3.33892 3.36804 3.38037 3.39786 3.40622 Beta virt. eigenvalues -- 3.40919 3.43279 3.44349 3.44607 3.46634 Beta virt. eigenvalues -- 3.47312 3.48056 3.49338 3.50211 3.50885 Beta virt. eigenvalues -- 3.51210 3.53531 3.54352 3.55015 3.56156 Beta virt. eigenvalues -- 3.56885 3.58910 3.59837 3.61036 3.61692 Beta virt. eigenvalues -- 3.62484 3.63795 3.64365 3.64911 3.67199 Beta virt. eigenvalues -- 3.67869 3.68660 3.70039 3.70482 3.72282 Beta virt. eigenvalues -- 3.73391 3.74429 3.76291 3.77239 3.77830 Beta virt. eigenvalues -- 3.78559 3.79313 3.80571 3.81216 3.81908 Beta virt. eigenvalues -- 3.84729 3.84939 3.86364 3.88204 3.88920 Beta virt. eigenvalues -- 3.89739 3.91208 3.91983 3.93580 3.95719 Beta virt. eigenvalues -- 3.96260 3.97047 3.97756 3.99070 4.01260 Beta virt. eigenvalues -- 4.01914 4.02159 4.03145 4.04328 4.05341 Beta virt. eigenvalues -- 4.07434 4.07987 4.09597 4.10003 4.12148 Beta virt. eigenvalues -- 4.13298 4.14447 4.15872 4.16285 4.17530 Beta virt. eigenvalues -- 4.18579 4.20665 4.21003 4.21506 4.22824 Beta virt. eigenvalues -- 4.24537 4.26989 4.28021 4.28268 4.32591 Beta virt. eigenvalues -- 4.34442 4.35132 4.35726 4.37410 4.38595 Beta virt. eigenvalues -- 4.41140 4.42915 4.44024 4.44926 4.46591 Beta virt. eigenvalues -- 4.48003 4.48471 4.49446 4.51401 4.52413 Beta virt. eigenvalues -- 4.54460 4.56421 4.56742 4.58029 4.58855 Beta virt. eigenvalues -- 4.61934 4.62007 4.63430 4.64834 4.65634 Beta virt. eigenvalues -- 4.66829 4.68057 4.68922 4.69770 4.71342 Beta virt. eigenvalues -- 4.73547 4.74499 4.75320 4.76987 4.77689 Beta virt. eigenvalues -- 4.80677 4.81154 4.83925 4.86323 4.87584 Beta virt. eigenvalues -- 4.88442 4.89241 4.90894 4.94515 4.95859 Beta virt. eigenvalues -- 4.97106 4.97953 4.99750 5.01380 5.02482 Beta virt. eigenvalues -- 5.04255 5.06150 5.07062 5.08536 5.09291 Beta virt. eigenvalues -- 5.10106 5.12926 5.15263 5.15896 5.17867 Beta virt. eigenvalues -- 5.18984 5.19684 5.20972 5.22238 5.23525 Beta virt. eigenvalues -- 5.25151 5.26482 5.27759 5.29283 5.29837 Beta virt. eigenvalues -- 5.31197 5.32432 5.34467 5.36371 5.38008 Beta virt. eigenvalues -- 5.39445 5.41149 5.43476 5.44817 5.45014 Beta virt. eigenvalues -- 5.46312 5.50250 5.56867 5.57279 5.57487 Beta virt. eigenvalues -- 5.59790 5.60249 5.61652 5.66127 5.66851 Beta virt. eigenvalues -- 5.71042 5.79713 5.81908 5.84379 5.85768 Beta virt. eigenvalues -- 5.87094 5.91228 5.92159 5.93952 5.96901 Beta virt. eigenvalues -- 5.97964 5.99514 6.02089 6.05156 6.07531 Beta virt. eigenvalues -- 6.08562 6.12647 6.15719 6.27087 6.33119 Beta virt. eigenvalues -- 6.38950 6.40913 6.42297 6.47644 6.54370 Beta virt. eigenvalues -- 6.56263 6.60130 6.62177 6.64154 6.65380 Beta virt. eigenvalues -- 6.70184 6.74787 6.77481 6.80072 6.83327 Beta virt. eigenvalues -- 6.86512 6.95780 6.96802 7.02281 7.04662 Beta virt. eigenvalues -- 7.06745 7.14488 7.17603 7.23962 7.35692 Beta virt. eigenvalues -- 7.42208 7.56245 7.66968 7.79602 7.89727 Beta virt. eigenvalues -- 8.26588 8.43086 15.63909 15.84867 16.37187 Beta virt. eigenvalues -- 17.23445 17.53045 18.02434 18.68325 19.82212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.371938 0.456168 0.008581 -0.010645 -0.098211 -0.027736 2 C 0.456168 7.110864 0.476172 0.463541 -0.601650 0.028634 3 H 0.008581 0.476172 0.392699 -0.001532 -0.022676 -0.023485 4 H -0.010645 0.463541 -0.001532 0.411170 -0.054876 0.008249 5 C -0.098211 -0.601650 -0.022676 -0.054876 5.950882 -0.088329 6 C -0.027736 0.028634 -0.023485 0.008249 -0.088329 5.974133 7 H 0.005269 0.011453 -0.022557 0.005011 -0.066701 0.369797 8 H -0.038630 -0.143081 -0.002384 -0.003461 -0.051649 0.495634 9 C 0.010521 0.014701 0.011699 -0.005368 0.244778 -0.404256 10 H -0.000772 -0.001966 0.000183 0.000052 -0.036662 -0.023881 11 C -0.000757 0.002248 0.000184 0.001280 -0.006012 0.043164 12 H -0.000098 0.002862 0.000094 0.000297 -0.003275 -0.004850 13 H -0.000264 -0.000643 0.000053 0.000354 -0.003502 -0.008358 14 H 0.000248 0.001068 0.000066 0.000002 0.000785 0.004807 15 C 0.009788 -0.163843 -0.021841 -0.034730 -0.710869 -0.017456 16 H -0.003806 -0.030780 -0.006344 -0.001087 -0.053774 0.002968 17 H 0.004002 0.031012 0.004943 -0.003738 -0.080162 -0.063506 18 H 0.000142 -0.055278 -0.006969 -0.015565 -0.092289 0.009350 19 O 0.001371 0.036057 -0.004720 -0.007032 -0.473156 0.096537 20 O 0.023556 -0.012617 -0.007489 -0.000430 -0.117753 -0.058196 21 H 0.001699 -0.018185 -0.000503 0.003633 0.034557 0.011765 7 8 9 10 11 12 1 H 0.005269 -0.038630 0.010521 -0.000772 -0.000757 -0.000098 2 C 0.011453 -0.143081 0.014701 -0.001966 0.002248 0.002862 3 H -0.022557 -0.002384 0.011699 0.000183 0.000184 0.000094 4 H 0.005011 -0.003461 -0.005368 0.000052 0.001280 0.000297 5 C -0.066701 -0.051649 0.244778 -0.036662 -0.006012 -0.003275 6 C 0.369797 0.495634 -0.404256 -0.023881 0.043164 -0.004850 7 H 0.799231 -0.138065 -0.304219 -0.026567 0.028260 -0.002356 8 H -0.138065 0.665646 -0.125260 0.024551 -0.017986 -0.001583 9 C -0.304219 -0.125260 7.331758 0.301531 -0.234451 0.028271 10 H -0.026567 0.024551 0.301531 0.535239 -0.059953 0.006954 11 C 0.028260 -0.017986 -0.234451 -0.059953 5.874673 0.348057 12 H -0.002356 -0.001583 0.028271 0.006954 0.348057 0.335720 13 H -0.003606 0.004047 0.043311 0.006842 0.320981 0.016465 14 H 0.007391 -0.005664 -0.145965 -0.026139 0.522429 -0.018046 15 C 0.040869 0.022061 -0.052116 0.010095 0.006855 -0.000381 16 H 0.000738 0.012337 -0.018592 0.000414 0.000980 0.000085 17 H -0.004445 -0.010604 0.005387 -0.000549 -0.001060 -0.000312 18 H 0.005822 0.001217 0.003249 -0.000162 -0.000166 -0.000303 19 O -0.022522 0.051173 -0.010446 0.014747 -0.007776 0.003619 20 O 0.037075 -0.065113 0.004176 -0.004492 0.009044 -0.004701 21 H -0.002329 0.006953 -0.002104 0.000095 -0.000268 -0.000001 13 14 15 16 17 18 1 H -0.000264 0.000248 0.009788 -0.003806 0.004002 0.000142 2 C -0.000643 0.001068 -0.163843 -0.030780 0.031012 -0.055278 3 H 0.000053 0.000066 -0.021841 -0.006344 0.004943 -0.006969 4 H 0.000354 0.000002 -0.034730 -0.001087 -0.003738 -0.015565 5 C -0.003502 0.000785 -0.710869 -0.053774 -0.080162 -0.092289 6 C -0.008358 0.004807 -0.017456 0.002968 -0.063506 0.009350 7 H -0.003606 0.007391 0.040869 0.000738 -0.004445 0.005822 8 H 0.004047 -0.005664 0.022061 0.012337 -0.010604 0.001217 9 C 0.043311 -0.145965 -0.052116 -0.018592 0.005387 0.003249 10 H 0.006842 -0.026139 0.010095 0.000414 -0.000549 -0.000162 11 C 0.320981 0.522429 0.006855 0.000980 -0.001060 -0.000166 12 H 0.016465 -0.018046 -0.000381 0.000085 -0.000312 -0.000303 13 H 0.353537 -0.031270 -0.001055 0.000241 0.000810 -0.000971 14 H -0.031270 0.470074 0.001193 -0.000114 0.000269 0.000251 15 C -0.001055 0.001193 6.790011 0.436744 0.399931 0.489513 16 H 0.000241 -0.000114 0.436744 0.379501 -0.017819 0.004178 17 H 0.000810 0.000269 0.399931 -0.017819 0.413404 -0.001721 18 H -0.000971 0.000251 0.489513 0.004178 -0.001721 0.408223 19 O 0.015019 -0.009666 0.080740 -0.000605 0.033589 0.020506 20 O -0.004229 0.006978 0.033880 0.002559 -0.005587 0.002342 21 H -0.000156 -0.000352 -0.003886 0.000100 -0.001045 -0.000395 19 20 21 1 H 0.001371 0.023556 0.001699 2 C 0.036057 -0.012617 -0.018185 3 H -0.004720 -0.007489 -0.000503 4 H -0.007032 -0.000430 0.003633 5 C -0.473156 -0.117753 0.034557 6 C 0.096537 -0.058196 0.011765 7 H -0.022522 0.037075 -0.002329 8 H 0.051173 -0.065113 0.006953 9 C -0.010446 0.004176 -0.002104 10 H 0.014747 -0.004492 0.000095 11 C -0.007776 0.009044 -0.000268 12 H 0.003619 -0.004701 -0.000001 13 H 0.015019 -0.004229 -0.000156 14 H -0.009666 0.006978 -0.000352 15 C 0.080740 0.033880 -0.003886 16 H -0.000605 0.002559 0.000100 17 H 0.033589 -0.005587 -0.001045 18 H 0.020506 0.002342 -0.000395 19 O 8.998443 -0.208527 0.023684 20 O -0.208527 8.601935 0.076408 21 H 0.023684 0.076408 0.754386 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000210 0.000236 -0.000657 0.001530 -0.003774 0.000050 2 C 0.000236 0.031319 0.007209 -0.006259 -0.023061 -0.013386 3 H -0.000657 0.007209 0.001913 0.001001 -0.011182 -0.003290 4 H 0.001530 -0.006259 0.001001 -0.007017 0.009602 0.000031 5 C -0.003774 -0.023061 -0.011182 0.009602 0.116524 0.020991 6 C 0.000050 -0.013386 -0.003290 0.000031 0.020991 0.081237 7 H 0.002001 -0.003241 -0.000220 -0.000919 0.010155 0.025055 8 H -0.000853 -0.001213 -0.000769 0.000486 -0.000930 0.022489 9 C 0.000168 0.010604 0.004117 -0.000472 -0.074469 -0.241490 10 H -0.000077 -0.000002 0.000180 -0.000097 0.000219 0.005283 11 C 0.000062 -0.002372 -0.000404 -0.000200 0.003801 0.060193 12 H 0.000022 0.000548 0.000106 -0.000024 0.000283 -0.003686 13 H 0.000037 0.000587 -0.000021 0.000050 -0.001474 -0.007649 14 H 0.000016 -0.000380 -0.000045 -0.000027 0.000990 0.012187 15 C 0.000001 0.003731 0.000633 0.000817 -0.020055 0.004732 16 H 0.000047 0.000805 0.000377 -0.000343 -0.003540 0.001145 17 H 0.000140 0.002883 0.001190 -0.000736 -0.002555 -0.010053 18 H -0.000384 -0.004479 -0.002028 0.002458 0.007788 0.004340 19 O -0.000592 0.003497 0.000132 0.000359 -0.010951 0.003965 20 O 0.000542 -0.000141 0.000112 -0.000452 -0.000229 -0.000424 21 H -0.000050 -0.000045 -0.000005 0.000056 -0.000256 -0.000085 7 8 9 10 11 12 1 H 0.002001 -0.000853 0.000168 -0.000077 0.000062 0.000022 2 C -0.003241 -0.001213 0.010604 -0.000002 -0.002372 0.000548 3 H -0.000220 -0.000769 0.004117 0.000180 -0.000404 0.000106 4 H -0.000919 0.000486 -0.000472 -0.000097 -0.000200 -0.000024 5 C 0.010155 -0.000930 -0.074469 0.000219 0.003801 0.000283 6 C 0.025055 0.022489 -0.241490 0.005283 0.060193 -0.003686 7 H 0.003698 -0.001943 -0.027691 0.000058 0.007557 -0.000708 8 H -0.001943 0.016688 -0.022145 0.001432 0.000734 -0.000963 9 C -0.027691 -0.022145 1.624585 -0.021435 -0.169033 0.002806 10 H 0.000058 0.001432 -0.021435 -0.075809 0.000420 -0.000456 11 C 0.007557 0.000734 -0.169033 0.000420 0.010077 0.003628 12 H -0.000708 -0.000963 0.002806 -0.000456 0.003628 0.004546 13 H -0.000289 0.000333 0.003808 0.000814 0.007935 0.003069 14 H 0.000576 -0.000227 -0.030783 -0.001191 0.020999 -0.000013 15 C -0.001261 -0.000208 0.010563 0.000377 -0.000625 0.000121 16 H -0.000748 0.000176 -0.002183 0.000284 0.000023 -0.000013 17 H -0.002003 -0.000591 -0.000424 -0.001308 -0.000310 0.000458 18 H 0.002214 0.000269 0.002197 -0.000410 -0.000007 -0.000126 19 O 0.001550 0.000015 -0.001186 -0.000410 0.000533 0.000136 20 O -0.000365 -0.001466 0.000737 0.000137 -0.000186 -0.000331 21 H -0.000003 0.000137 0.000321 0.000010 -0.000099 0.000053 13 14 15 16 17 18 1 H 0.000037 0.000016 0.000001 0.000047 0.000140 -0.000384 2 C 0.000587 -0.000380 0.003731 0.000805 0.002883 -0.004479 3 H -0.000021 -0.000045 0.000633 0.000377 0.001190 -0.002028 4 H 0.000050 -0.000027 0.000817 -0.000343 -0.000736 0.002458 5 C -0.001474 0.000990 -0.020055 -0.003540 -0.002555 0.007788 6 C -0.007649 0.012187 0.004732 0.001145 -0.010053 0.004340 7 H -0.000289 0.000576 -0.001261 -0.000748 -0.002003 0.002214 8 H 0.000333 -0.000227 -0.000208 0.000176 -0.000591 0.000269 9 C 0.003808 -0.030783 0.010563 -0.002183 -0.000424 0.002197 10 H 0.000814 -0.001191 0.000377 0.000284 -0.001308 -0.000410 11 C 0.007935 0.020999 -0.000625 0.000023 -0.000310 -0.000007 12 H 0.003069 -0.000013 0.000121 -0.000013 0.000458 -0.000126 13 H 0.046786 -0.008282 0.000319 -0.000093 0.000885 -0.000018 14 H -0.008282 0.018204 -0.000573 0.000058 -0.000568 0.000091 15 C 0.000319 -0.000573 0.027612 0.001145 -0.000029 -0.006631 16 H -0.000093 0.000058 0.001145 0.000579 0.000649 -0.000372 17 H 0.000885 -0.000568 -0.000029 0.000649 0.003994 -0.006340 18 H -0.000018 0.000091 -0.006631 -0.000372 -0.006340 0.004587 19 O -0.000147 0.000412 0.000922 0.000371 0.001055 -0.002097 20 O -0.000382 -0.000017 0.000502 0.000032 -0.000143 0.000242 21 H -0.000021 0.000014 -0.000068 -0.000003 -0.000006 0.000013 19 20 21 1 H -0.000592 0.000542 -0.000050 2 C 0.003497 -0.000141 -0.000045 3 H 0.000132 0.000112 -0.000005 4 H 0.000359 -0.000452 0.000056 5 C -0.010951 -0.000229 -0.000256 6 C 0.003965 -0.000424 -0.000085 7 H 0.001550 -0.000365 -0.000003 8 H 0.000015 -0.001466 0.000137 9 C -0.001186 0.000737 0.000321 10 H -0.000410 0.000137 0.000010 11 C 0.000533 -0.000186 -0.000099 12 H 0.000136 -0.000331 0.000053 13 H -0.000147 -0.000382 -0.000021 14 H 0.000412 -0.000017 0.000014 15 C 0.000922 0.000502 -0.000068 16 H 0.000371 0.000032 -0.000003 17 H 0.001055 -0.000143 -0.000006 18 H -0.002097 0.000242 0.000013 19 O -0.001920 0.000731 -0.000063 20 O 0.000731 0.001502 0.000715 21 H -0.000063 0.000715 -0.000591 Mulliken charges and spin densities: 1 2 1 H 0.287636 -0.001324 2 C -1.606739 0.006839 3 H 0.225825 -0.001649 4 H 0.244874 -0.000156 5 C 2.330548 0.017876 6 C -0.324984 -0.038366 7 H 0.282453 0.013471 8 H 0.319861 0.011452 9 C -0.696607 1.068595 10 H 0.280440 -0.091980 11 C -0.829726 -0.057274 12 H 0.293484 0.009455 13 H 0.292395 0.046247 14 H 0.221654 0.011440 15 C -1.315502 0.022026 16 H 0.292075 -0.001602 17 H 0.297202 -0.013813 18 H 0.229024 0.001307 19 O -0.631036 -0.003687 20 O -0.308821 0.001117 21 H 0.115944 0.000026 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.848403 0.003710 5 C 2.330548 0.017876 6 C 0.277329 -0.013443 9 C -0.416167 0.976615 11 C -0.022193 0.009868 15 C -0.497201 0.007918 19 O -0.631036 -0.003687 20 O -0.192877 0.001143 APT charges: 1 1 H 0.003096 2 C -0.034275 3 H 0.005907 4 H -0.020038 5 C 0.474986 6 C -0.005950 7 H -0.022285 8 H -0.009234 9 C 0.008869 10 H -0.012161 11 C 0.039496 12 H -0.004356 13 H 0.003653 14 H -0.017921 15 C -0.013697 16 H 0.000262 17 H 0.011665 18 H -0.004294 19 O -0.332367 20 O -0.310628 21 H 0.239276 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.045311 5 C 0.474986 6 C -0.037470 9 C -0.003293 11 C 0.020871 15 C -0.006064 19 O -0.332367 20 O -0.071353 Electronic spatial extent (au): = 1063.9102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7002 Y= -0.4447 Z= 0.4454 Tot= 1.8130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0740 YY= -47.9516 ZZ= -52.6188 XY= -2.5367 XZ= -0.7340 YZ= 0.6585 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8074 YY= 1.9299 ZZ= -2.7373 XY= -2.5367 XZ= -0.7340 YZ= 0.6585 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.3751 YYY= 20.0951 ZZZ= -3.4874 XYY= -12.3460 XXY= 9.0966 XXZ= -5.1415 XZZ= -3.1715 YZZ= 3.6065 YYZ= -0.9464 XYZ= 2.4734 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -779.5384 YYYY= -369.1756 ZZZZ= -241.6815 XXXY= -13.0197 XXXZ= 0.1532 YYYX= -32.8987 YYYZ= -8.3092 ZZZX= -1.3735 ZZZY= 0.5130 XXYY= -185.6248 XXZZ= -174.5325 YYZZ= -108.3190 XXYZ= 1.0962 YYXZ= 0.0130 ZZXY= 2.0883 N-N= 4.203448093292D+02 E-N=-1.743409452031D+03 KE= 3.844619239849D+02 Exact polarizability: 92.201 1.077 87.098 -1.823 1.284 76.778 Approx polarizability: 87.956 0.535 94.279 -0.784 1.882 86.274 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00003 0.14936 0.05330 0.04982 2 C(13) -0.00058 -0.65290 -0.23297 -0.21778 3 H(1) -0.00006 -0.26669 -0.09516 -0.08896 4 H(1) 0.00060 2.69973 0.96333 0.90053 5 C(13) 0.05780 64.97786 23.18572 21.67428 6 C(13) -0.02743 -30.83475 -11.00261 -10.28537 7 H(1) 0.00561 25.06532 8.94393 8.36089 8 H(1) 0.00790 35.31286 12.60051 11.77910 9 C(13) 0.03880 43.61967 15.56458 14.54995 10 H(1) -0.01330 -59.44133 -21.21014 -19.82749 11 C(13) -0.02701 -30.36163 -10.83378 -10.12755 12 H(1) 0.00920 41.12962 14.67607 13.71936 13 H(1) 0.03034 135.60665 48.38782 45.23351 14 H(1) 0.00568 25.39672 9.06218 8.47143 15 C(13) 0.00154 1.73027 0.61740 0.57716 16 H(1) 0.00003 0.14777 0.05273 0.04929 17 H(1) 0.00010 0.44803 0.15987 0.14945 18 H(1) -0.00010 -0.43646 -0.15574 -0.14559 19 O(17) 0.00018 -0.11045 -0.03941 -0.03684 20 O(17) -0.00006 0.03592 0.01282 0.01198 21 H(1) 0.00003 0.15009 0.05356 0.05007 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002608 -0.001459 -0.001149 2 Atom 0.008371 -0.005599 -0.002772 3 Atom 0.003605 -0.002080 -0.001525 4 Atom 0.003164 -0.001970 -0.001194 5 Atom 0.044893 -0.040403 -0.004490 6 Atom 0.013527 -0.009069 -0.004458 7 Atom 0.009070 -0.008195 -0.000875 8 Atom 0.002767 -0.001955 -0.000812 9 Atom -0.200621 -0.546386 0.747007 10 Atom -0.048131 0.053825 -0.005694 11 Atom -0.005577 -0.001001 0.006577 12 Atom -0.004491 0.014014 -0.009523 13 Atom -0.006181 0.002554 0.003626 14 Atom 0.010220 -0.005129 -0.005090 15 Atom 0.010528 -0.007985 -0.002543 16 Atom 0.003395 -0.000105 -0.003290 17 Atom 0.004239 -0.007218 0.002980 18 Atom 0.002618 -0.002672 0.000054 19 Atom 0.007621 -0.000336 -0.007285 20 Atom -0.002789 -0.000026 0.002815 21 Atom 0.000360 0.001438 -0.001798 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002180 -0.001715 0.001251 2 Atom -0.002132 -0.005907 0.000935 3 Atom 0.000527 -0.001804 -0.000639 4 Atom -0.001214 0.000172 -0.000150 5 Atom -0.024082 0.058732 -0.013893 6 Atom -0.004948 -0.006280 0.001672 7 Atom 0.005756 -0.011282 -0.002664 8 Atom -0.009238 -0.009920 0.006638 9 Atom -0.037338 0.678827 -0.067473 10 Atom -0.036649 0.023336 0.028599 11 Atom 0.008458 0.004170 -0.012022 12 Atom 0.007819 0.000377 0.000704 13 Atom 0.005207 -0.002224 -0.011878 14 Atom 0.008834 -0.007517 -0.002486 15 Atom 0.001057 0.000585 0.002701 16 Atom 0.004568 0.001848 0.001262 17 Atom 0.003938 0.009163 0.004852 18 Atom 0.000618 0.003073 0.000956 19 Atom -0.012942 0.007134 -0.003577 20 Atom -0.002943 0.002939 0.002924 21 Atom -0.002546 0.000303 -0.000437 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0027 -1.423 -0.508 -0.475 0.1959 0.8537 -0.4825 1 H(1) Bbb -0.0017 -0.894 -0.319 -0.298 0.4934 0.3394 0.8009 Bcc 0.0043 2.316 0.827 0.773 0.8475 -0.3950 -0.3547 Baa -0.0059 -0.795 -0.284 -0.265 0.1165 0.9903 -0.0755 2 C(13) Bbb -0.0053 -0.714 -0.255 -0.238 0.3991 0.0230 0.9166 Bcc 0.0112 1.508 0.538 0.503 0.9095 -0.1369 -0.3925 Baa -0.0026 -1.374 -0.490 -0.458 0.1347 0.7266 0.6738 3 H(1) Bbb -0.0017 -0.895 -0.319 -0.299 -0.2971 0.6783 -0.6720 Bcc 0.0043 2.269 0.810 0.757 0.9453 0.1096 -0.3072 Baa -0.0023 -1.203 -0.429 -0.401 0.2143 0.9713 0.1032 4 H(1) Bbb -0.0012 -0.636 -0.227 -0.212 -0.0646 -0.0913 0.9937 Bcc 0.0034 1.838 0.656 0.613 0.9746 -0.2197 0.0432 Baa -0.0471 -6.324 -2.257 -2.110 0.3930 0.8840 -0.2533 5 C(13) Bbb -0.0427 -5.730 -2.044 -1.911 -0.4236 0.4185 0.8034 Bcc 0.0898 12.054 4.301 4.021 0.8162 -0.2084 0.5389 Baa -0.0101 -1.360 -0.485 -0.454 0.1815 0.9795 -0.0877 6 C(13) Bbb -0.0064 -0.863 -0.308 -0.288 0.3065 0.0284 0.9515 Bcc 0.0166 2.223 0.793 0.742 0.9344 -0.1996 -0.2950 Baa -0.0101 -5.400 -1.927 -1.801 -0.4069 0.8806 -0.2429 7 H(1) Bbb -0.0078 -4.170 -1.488 -1.391 0.4048 0.4123 0.8162 Bcc 0.0179 9.570 3.415 3.192 0.8189 0.2338 -0.5242 Baa -0.0096 -5.119 -1.826 -1.707 0.7382 0.4901 0.4635 8 H(1) Bbb -0.0080 -4.291 -1.531 -1.431 -0.0335 0.7129 -0.7004 Bcc 0.0176 9.410 3.358 3.139 0.6737 -0.5016 -0.5427 Baa -0.5553 -74.519 -26.590 -24.857 0.8423 0.3359 -0.4216 9 C(13) Bbb -0.5493 -73.712 -26.302 -24.588 -0.2778 0.9407 0.1944 Bcc 1.1046 148.230 52.892 49.444 0.4620 -0.0466 0.8857 Baa -0.0745 -39.748 -14.183 -13.258 0.8412 0.3349 -0.4245 10 H(1) Bbb 0.0031 1.652 0.589 0.551 0.4883 -0.1334 0.8624 Bcc 0.0714 38.096 13.594 12.707 -0.2322 0.9328 0.2757 Baa -0.0173 -2.315 -0.826 -0.772 -0.6248 0.6477 0.4361 11 C(13) Bbb 0.0017 0.229 0.082 0.077 0.7753 0.4488 0.4443 Bcc 0.0155 2.086 0.744 0.696 -0.0920 -0.6157 0.7826 Baa -0.0096 -5.096 -1.819 -1.700 -0.0578 -0.0107 0.9983 12 H(1) Bbb -0.0073 -3.920 -1.399 -1.307 0.9373 -0.3448 0.0506 Bcc 0.0169 9.016 3.217 3.007 0.3436 0.9386 0.0299 Baa -0.0104 -5.540 -1.977 -1.848 -0.5752 0.6667 0.4739 13 H(1) Bbb -0.0058 -3.105 -1.108 -1.036 0.7854 0.2884 0.5476 Bcc 0.0162 8.645 3.085 2.884 -0.2284 -0.6873 0.6895 Baa -0.0096 -5.096 -1.819 -1.700 -0.4980 0.7617 -0.4146 14 H(1) Bbb -0.0075 -4.000 -1.427 -1.334 0.0975 0.5242 0.8460 Bcc 0.0170 9.097 3.246 3.034 0.8617 0.3808 -0.3353 Baa -0.0091 -1.225 -0.437 -0.409 -0.0386 0.9257 -0.3763 15 C(13) Bbb -0.0015 -0.202 -0.072 -0.067 -0.0777 0.3727 0.9247 Bcc 0.0106 1.426 0.509 0.476 0.9962 0.0649 0.0576 Baa -0.0038 -2.015 -0.719 -0.672 -0.1820 -0.1095 0.9772 16 H(1) Bbb -0.0032 -1.732 -0.618 -0.578 -0.5643 0.8255 -0.0126 Bcc 0.0070 3.747 1.337 1.250 0.8053 0.5537 0.2121 Baa -0.0092 -4.892 -1.746 -1.632 -0.0401 0.9380 -0.3444 17 H(1) Bbb -0.0054 -2.875 -1.026 -0.959 0.7179 -0.2127 -0.6628 Bcc 0.0146 7.767 2.771 2.591 0.6950 0.2738 0.6649 Baa -0.0030 -1.608 -0.574 -0.537 0.1204 0.9072 -0.4031 18 H(1) Bbb -0.0018 -0.959 -0.342 -0.320 -0.5611 0.3971 0.7263 Bcc 0.0048 2.568 0.916 0.856 0.8189 0.1388 0.5568 Baa -0.0111 0.801 0.286 0.267 -0.5874 -0.4952 0.6401 19 O(17) Bbb -0.0084 0.610 0.218 0.204 0.2183 0.6647 0.7146 Bcc 0.0195 -1.411 -0.503 -0.471 0.7793 -0.5595 0.2823 Baa -0.0064 0.467 0.166 0.156 0.7481 0.5267 -0.4037 20 O(17) Bbb 0.0016 -0.118 -0.042 -0.039 -0.6396 0.7345 -0.2269 Bcc 0.0048 -0.348 -0.124 -0.116 0.1770 0.4279 0.8863 Baa -0.0019 -0.993 -0.354 -0.331 0.1293 0.2276 0.9651 21 H(1) Bbb -0.0017 -0.904 -0.322 -0.301 0.7691 0.5914 -0.2425 Bcc 0.0036 1.896 0.677 0.633 -0.6260 0.7736 -0.0986 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.5167 -0.0011 -0.0005 0.0008 1.0848 9.1298 Low frequencies --- 47.7707 81.0510 102.8068 Diagonal vibrational polarizability: 12.0950878 23.8391597 38.5030515 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 -- 47.6264 80.9998 102.4267 Red. masses -- 2.1447 1.9457 1.4713 Frc consts -- 0.0029 0.0075 0.0091 IR Inten -- 0.6590 0.4309 0.4909 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.06 0.01 0.01 0.06 -0.04 0.05 -0.02 0.06 2 6 0.02 0.03 0.05 -0.01 0.03 0.00 0.02 0.00 0.04 3 1 0.03 0.06 0.11 -0.02 0.06 0.04 0.03 -0.01 0.03 4 1 -0.02 0.02 0.08 -0.01 0.01 -0.01 0.00 0.02 0.08 5 6 -0.03 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 0.01 0.00 6 6 0.01 -0.04 -0.05 -0.03 -0.07 0.00 0.02 0.01 -0.04 7 1 0.05 -0.09 -0.10 0.00 -0.15 -0.09 0.03 0.01 -0.03 8 1 0.01 -0.08 0.00 -0.08 -0.14 0.09 0.04 0.01 -0.04 9 6 0.00 0.04 -0.10 0.00 0.05 0.01 0.01 -0.01 -0.05 10 1 -0.05 0.08 -0.33 0.11 0.08 0.02 -0.06 0.00 -0.17 11 6 0.06 0.11 0.18 -0.12 0.13 -0.03 0.12 -0.04 0.08 12 1 0.23 -0.11 0.48 -0.51 0.29 -0.26 -0.25 0.10 -0.13 13 1 -0.03 0.48 0.35 0.09 -0.20 -0.23 0.53 -0.30 -0.16 14 1 0.01 0.05 -0.05 -0.01 0.34 0.35 0.19 0.03 0.59 15 6 -0.11 -0.04 0.02 -0.05 -0.02 0.00 -0.04 0.01 0.00 16 1 -0.14 -0.02 0.04 -0.17 0.00 -0.01 0.01 0.00 0.00 17 1 -0.14 -0.08 -0.01 -0.03 -0.10 0.05 -0.07 0.03 -0.05 18 1 -0.13 -0.01 0.05 0.00 0.05 -0.05 -0.08 -0.01 0.05 19 8 -0.03 -0.04 -0.04 0.04 -0.03 0.01 -0.03 0.01 -0.01 20 8 0.07 -0.04 -0.06 0.15 -0.06 0.02 -0.08 0.02 -0.02 21 1 0.08 -0.01 -0.03 0.19 0.01 0.04 -0.11 -0.02 -0.02 4 5 6 A A A Frequencies -- 167.7668 207.5171 225.8400 Red. masses -- 3.5285 1.1052 2.0171 Frc consts -- 0.0585 0.0280 0.0606 IR Inten -- 5.0526 0.5043 23.6248 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.02 -0.12 0.04 -0.20 0.19 0.20 -0.26 0.31 2 6 -0.09 -0.15 0.00 -0.02 0.01 -0.02 0.07 -0.05 0.10 3 1 0.12 -0.13 0.16 -0.20 -0.09 -0.29 0.00 -0.16 -0.13 4 1 -0.16 -0.42 -0.01 0.07 0.31 -0.02 0.05 0.22 0.22 5 6 -0.07 0.01 -0.01 0.00 0.00 0.01 0.01 0.00 -0.02 6 6 -0.03 0.15 -0.01 -0.01 0.02 0.01 0.00 -0.04 -0.01 7 1 -0.01 0.22 0.08 -0.01 0.04 0.04 -0.05 -0.03 -0.04 8 1 -0.03 0.22 -0.11 0.01 0.04 -0.01 -0.04 -0.04 0.00 9 6 -0.04 0.06 0.00 -0.03 0.01 -0.03 0.06 -0.03 0.13 10 1 -0.13 0.03 0.03 -0.10 0.02 -0.14 0.23 -0.05 0.40 11 6 0.09 -0.05 0.00 -0.02 0.01 0.00 -0.03 0.00 0.04 12 1 0.13 0.00 -0.06 -0.04 0.01 0.00 -0.04 0.02 0.01 13 1 0.21 -0.08 -0.06 0.00 0.01 -0.01 -0.13 -0.05 0.05 14 1 0.07 -0.16 0.09 -0.02 0.02 0.02 -0.02 0.06 -0.02 15 6 0.06 -0.01 -0.01 0.02 -0.02 0.03 -0.05 0.06 -0.08 16 1 0.12 -0.02 -0.01 0.49 -0.09 0.06 -0.04 0.03 -0.15 17 1 0.09 0.07 0.03 -0.13 0.28 -0.25 -0.06 0.10 -0.12 18 1 0.07 -0.08 -0.04 -0.24 -0.29 0.28 -0.06 0.13 -0.04 19 8 -0.22 0.05 -0.02 0.02 -0.01 0.00 -0.08 0.01 -0.04 20 8 0.24 -0.04 0.02 0.04 -0.02 0.00 0.04 0.04 -0.13 21 1 0.25 0.10 0.35 0.01 -0.03 0.07 -0.22 -0.19 0.40 7 8 9 A A A Frequencies -- 243.0620 265.4047 281.8130 Red. masses -- 1.2537 1.4245 1.4957 Frc consts -- 0.0436 0.0591 0.0700 IR Inten -- 11.9795 60.8987 15.5358 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.20 0.18 0.07 -0.13 0.12 0.03 -0.27 0.26 2 6 -0.03 0.02 -0.05 0.00 -0.01 0.02 0.00 -0.08 0.06 3 1 -0.27 -0.07 -0.34 -0.07 -0.08 -0.13 -0.08 -0.20 -0.20 4 1 0.09 0.36 -0.07 0.02 0.16 0.06 0.03 0.16 0.10 5 6 0.00 -0.01 0.00 -0.02 -0.01 -0.03 0.00 0.01 0.05 6 6 0.01 0.05 -0.01 0.00 0.03 -0.03 0.00 0.00 0.04 7 1 0.04 0.06 0.03 0.01 0.05 0.00 -0.01 0.01 0.05 8 1 0.00 0.07 -0.04 -0.05 0.06 -0.06 0.05 0.01 0.03 9 6 0.01 0.04 -0.03 0.05 0.04 0.07 -0.06 -0.03 -0.05 10 1 0.01 0.03 0.01 0.18 0.01 0.33 -0.20 0.00 -0.31 11 6 0.06 0.01 -0.03 0.06 0.01 -0.01 -0.06 -0.01 0.02 12 1 0.10 0.01 -0.03 0.12 0.04 -0.04 -0.11 -0.03 0.04 13 1 0.08 0.02 -0.03 0.02 -0.01 -0.01 -0.01 0.01 0.01 14 1 0.04 -0.05 -0.02 0.04 -0.03 -0.05 -0.04 0.02 0.05 15 6 -0.02 -0.04 0.04 -0.08 0.00 -0.03 0.08 0.04 0.00 16 1 -0.36 0.04 0.08 -0.05 0.00 -0.03 -0.16 0.05 -0.06 17 1 0.08 -0.30 0.24 -0.12 0.00 -0.09 0.19 -0.06 0.19 18 1 0.16 0.10 -0.15 -0.12 0.01 0.02 0.25 0.17 -0.17 19 8 0.00 -0.01 0.00 -0.02 -0.01 -0.02 -0.01 -0.01 0.02 20 8 0.00 -0.04 0.04 -0.02 -0.06 0.07 0.02 0.05 -0.07 21 1 -0.15 -0.18 0.34 0.38 0.35 -0.62 0.21 0.23 -0.44 10 11 12 A A A Frequencies -- 334.5871 361.9093 380.5850 Red. masses -- 2.8729 2.2848 2.4692 Frc consts -- 0.1895 0.1763 0.2107 IR Inten -- 7.5198 3.9595 0.8866 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 0.13 0.02 0.30 0.05 0.03 0.07 0.19 -0.02 2 6 0.08 0.15 0.03 0.13 0.03 0.07 -0.06 0.14 0.06 3 1 -0.04 0.19 0.04 0.20 0.06 0.16 -0.23 0.24 0.14 4 1 0.07 0.32 0.09 0.00 0.04 0.22 -0.01 0.23 0.02 5 6 0.00 0.03 -0.07 0.02 -0.03 -0.06 -0.06 -0.06 0.08 6 6 0.00 -0.05 -0.09 -0.03 0.15 0.02 -0.03 -0.05 0.06 7 1 -0.10 -0.07 -0.16 -0.05 0.32 0.25 0.07 -0.16 -0.05 8 1 0.05 -0.11 -0.02 -0.02 0.33 -0.23 -0.10 -0.13 0.16 9 6 0.01 -0.10 -0.03 -0.07 0.01 0.05 -0.01 0.09 -0.01 10 1 0.14 -0.10 0.14 -0.35 0.03 -0.33 0.02 0.09 0.03 11 6 -0.07 -0.01 0.05 -0.08 -0.01 0.03 0.09 0.01 -0.05 12 1 -0.20 -0.06 0.09 -0.09 0.00 0.01 0.23 0.04 -0.08 13 1 -0.08 0.01 0.06 -0.09 -0.04 0.02 0.15 0.01 -0.07 14 1 -0.03 0.11 0.07 -0.07 0.00 0.02 0.05 -0.16 -0.04 15 6 0.17 -0.09 0.05 0.01 0.00 -0.10 0.11 0.09 -0.10 16 1 0.18 -0.02 0.18 -0.07 -0.02 -0.18 0.17 -0.06 -0.36 17 1 0.28 -0.11 0.22 0.01 0.00 -0.09 0.20 0.37 0.00 18 1 0.26 -0.29 -0.11 0.04 0.10 -0.12 0.19 0.16 -0.17 19 8 -0.18 0.08 -0.07 0.06 -0.04 -0.05 -0.05 -0.11 0.04 20 8 -0.02 -0.03 0.07 -0.02 -0.13 0.06 -0.02 -0.09 -0.04 21 1 0.13 0.18 -0.02 -0.04 -0.14 0.11 -0.03 -0.10 -0.01 13 14 15 A A A Frequencies -- 424.4915 440.2817 542.3043 Red. masses -- 2.0075 1.7185 3.4948 Frc consts -- 0.2131 0.1963 0.6056 IR Inten -- 14.2826 5.2143 4.3924 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.07 0.12 0.13 -0.08 0.09 -0.30 -0.12 0.13 2 6 0.00 -0.03 0.09 0.05 -0.02 0.04 -0.01 -0.03 -0.01 3 1 0.13 -0.07 0.09 0.16 -0.07 0.01 0.24 -0.20 -0.17 4 1 -0.12 -0.05 0.23 -0.06 -0.01 0.18 -0.06 -0.21 -0.01 5 6 -0.05 0.01 -0.02 -0.01 0.03 -0.07 0.05 0.20 0.01 6 6 -0.09 0.02 -0.06 -0.10 -0.06 0.01 0.02 0.01 0.02 7 1 -0.03 0.03 -0.03 -0.12 -0.28 -0.30 -0.10 -0.16 -0.28 8 1 -0.07 0.04 -0.08 -0.27 -0.26 0.28 0.08 -0.21 0.30 9 6 -0.14 0.04 -0.14 -0.04 0.11 0.10 -0.01 -0.02 -0.03 10 1 0.31 -0.05 0.72 -0.27 0.15 -0.34 0.04 -0.03 0.09 11 6 0.00 0.00 0.00 0.05 -0.01 -0.04 -0.02 -0.01 0.01 12 1 0.02 -0.06 0.09 0.27 0.08 -0.15 -0.04 -0.03 0.03 13 1 0.17 0.15 0.01 0.05 -0.10 -0.07 0.00 0.01 0.01 14 1 -0.02 -0.11 0.11 -0.01 -0.22 -0.09 -0.01 0.01 0.02 15 6 0.04 -0.03 0.01 0.01 -0.06 0.02 0.02 0.22 0.15 16 1 0.10 -0.02 0.05 0.02 0.00 0.14 0.02 0.23 0.16 17 1 0.10 0.01 0.09 0.02 -0.13 0.04 0.00 0.21 0.13 18 1 0.07 -0.13 -0.06 0.01 -0.17 -0.02 0.01 0.24 0.17 19 8 0.13 0.00 0.01 0.03 0.05 -0.04 0.01 -0.03 -0.16 20 8 0.01 0.02 0.00 0.00 0.03 0.01 -0.05 -0.22 0.01 21 1 -0.06 -0.08 0.02 -0.01 0.02 0.02 0.01 -0.13 0.03 16 17 18 A A A Frequencies -- 574.0666 760.3615 862.1706 Red. masses -- 3.0281 4.2755 1.9699 Frc consts -- 0.5880 1.4564 0.8628 IR Inten -- 13.2574 4.5542 1.5033 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.02 -0.17 -0.15 -0.03 0.16 -0.21 0.06 0.04 2 6 0.21 -0.02 -0.13 -0.16 0.04 0.08 -0.05 0.01 0.07 3 1 0.07 0.03 -0.11 0.00 -0.03 0.05 -0.20 0.04 0.04 4 1 0.33 0.03 -0.25 -0.30 0.00 0.23 0.09 0.00 -0.10 5 6 0.16 -0.05 0.04 -0.01 0.02 -0.03 0.08 0.02 0.04 6 6 0.00 -0.01 0.16 0.15 -0.03 0.33 0.08 0.16 -0.11 7 1 0.01 -0.11 0.02 0.15 -0.09 0.24 0.10 -0.19 -0.59 8 1 -0.07 -0.08 0.26 0.22 -0.07 0.39 -0.03 -0.19 0.36 9 6 -0.18 0.08 -0.09 0.00 -0.03 -0.07 -0.01 0.05 0.00 10 1 0.02 0.03 0.36 0.07 -0.05 0.11 -0.16 -0.01 0.11 11 6 -0.03 -0.02 0.00 0.01 0.01 -0.03 -0.06 -0.08 0.04 12 1 0.08 -0.04 0.04 -0.05 -0.07 0.07 -0.15 -0.08 0.04 13 1 0.19 0.10 -0.03 0.10 0.13 -0.01 -0.14 -0.09 0.06 14 1 -0.08 -0.23 0.12 0.03 0.04 0.05 -0.04 0.01 0.01 15 6 -0.03 0.00 0.00 -0.02 -0.14 -0.14 0.03 -0.09 -0.05 16 1 -0.13 0.00 -0.05 -0.04 -0.17 -0.19 -0.09 -0.12 -0.16 17 1 -0.16 -0.12 -0.19 -0.05 -0.16 -0.18 -0.08 -0.14 -0.21 18 1 -0.12 0.22 0.18 -0.03 -0.12 -0.13 -0.03 0.12 0.07 19 8 -0.12 0.00 0.02 0.03 0.12 -0.21 0.01 -0.02 0.02 20 8 0.00 0.01 -0.01 -0.01 0.01 0.04 0.00 0.01 0.00 21 1 0.05 0.09 -0.02 0.03 0.08 0.07 -0.01 -0.03 -0.02 19 20 21 A A A Frequencies -- 886.4694 922.2843 944.4889 Red. masses -- 2.7020 1.7804 1.4611 Frc consts -- 1.2510 0.8923 0.7680 IR Inten -- 12.6665 1.6870 0.8640 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.08 -0.08 -0.13 -0.01 0.06 -0.26 -0.06 0.14 2 6 -0.01 -0.06 0.06 -0.02 0.03 0.01 0.10 0.06 -0.03 3 1 -0.36 0.08 0.12 0.05 -0.03 -0.06 0.33 -0.15 -0.28 4 1 0.23 0.02 -0.20 -0.03 -0.04 -0.01 0.11 -0.18 -0.13 5 6 0.02 -0.17 0.09 0.00 0.04 -0.03 -0.08 0.02 0.05 6 6 -0.02 -0.06 -0.09 0.14 -0.08 -0.04 0.01 0.02 0.00 7 1 0.06 0.03 0.08 0.25 0.02 0.13 0.08 -0.04 -0.05 8 1 -0.05 0.05 -0.22 0.22 0.05 -0.21 0.01 -0.03 0.07 9 6 -0.02 0.04 0.02 -0.03 0.10 0.01 0.00 0.01 0.00 10 1 0.06 0.08 -0.05 0.21 0.20 -0.08 -0.03 -0.01 0.01 11 6 -0.03 0.00 0.03 -0.12 -0.03 0.08 0.00 -0.02 0.01 12 1 0.12 0.08 -0.07 0.28 0.15 -0.13 -0.05 0.00 -0.01 13 1 0.00 -0.10 -0.02 0.04 -0.23 -0.05 -0.07 -0.04 0.02 14 1 -0.09 -0.19 0.01 -0.27 -0.54 0.07 0.02 0.05 -0.03 15 6 0.01 0.01 0.13 -0.01 0.02 -0.04 -0.09 -0.07 0.01 16 1 -0.03 -0.23 -0.33 0.06 0.10 0.15 0.12 -0.28 -0.32 17 1 0.01 0.31 0.08 0.03 -0.07 0.05 0.14 0.39 0.28 18 1 0.07 0.38 0.16 -0.01 -0.19 -0.10 0.14 -0.12 -0.29 19 8 0.04 0.09 -0.20 -0.01 0.00 0.03 0.00 -0.02 -0.01 20 8 0.00 0.05 0.05 0.00 -0.02 -0.01 0.00 0.02 0.02 21 1 0.02 0.08 0.06 0.00 -0.01 -0.01 0.00 0.01 0.01 22 23 24 A A A Frequencies -- 964.4241 995.1171 1012.0255 Red. masses -- 1.7706 1.3677 4.3418 Frc consts -- 0.9703 0.7980 2.6200 IR Inten -- 1.8098 0.6387 3.5644 Atom AN X Y Z X Y Z X Y Z 1 1 0.57 -0.05 -0.20 0.00 -0.02 0.03 -0.05 0.11 -0.12 2 6 -0.01 -0.07 -0.10 -0.01 0.01 -0.01 0.05 -0.07 0.06 3 1 0.02 0.08 0.15 0.08 -0.02 -0.02 -0.37 0.08 0.09 4 1 -0.21 0.18 0.23 -0.06 -0.01 0.05 0.36 0.03 -0.28 5 6 -0.11 -0.07 -0.04 0.01 0.01 0.01 -0.03 -0.04 0.03 6 6 0.10 0.06 0.03 -0.04 0.00 0.02 0.01 0.01 0.02 7 1 0.36 -0.16 -0.14 -0.07 0.03 0.05 0.11 -0.04 0.01 8 1 -0.03 -0.07 0.20 0.07 0.00 0.00 -0.11 0.00 0.05 9 6 0.01 0.05 -0.03 -0.04 -0.02 -0.09 -0.02 0.02 -0.02 10 1 -0.08 0.01 0.07 0.12 0.00 0.02 -0.10 -0.02 0.06 11 6 -0.01 -0.07 0.04 0.08 0.02 0.11 0.03 -0.02 0.01 12 1 -0.15 -0.05 0.01 0.09 0.36 -0.34 -0.11 -0.01 -0.01 13 1 -0.19 -0.12 0.07 -0.44 -0.52 0.07 -0.13 -0.06 0.05 14 1 0.02 0.09 -0.06 0.07 0.17 -0.36 0.07 0.15 -0.08 15 6 -0.03 0.07 0.06 0.03 -0.02 0.00 -0.07 0.00 -0.03 16 1 0.05 0.06 0.07 -0.05 -0.03 -0.05 0.12 0.02 0.08 17 1 0.06 0.18 0.18 -0.04 -0.07 -0.10 0.09 0.05 0.21 18 1 0.02 -0.03 -0.03 -0.02 0.09 0.08 0.03 -0.33 -0.24 19 8 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.07 0.31 0.13 20 8 0.00 0.03 0.01 0.00 0.00 0.00 -0.05 -0.24 -0.17 21 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.11 0.09 0.02 25 26 27 A A A Frequencies -- 1028.3989 1085.1529 1165.0997 Red. masses -- 1.6008 1.4868 1.9923 Frc consts -- 0.9975 1.0316 1.5934 IR Inten -- 1.0921 0.5356 0.1415 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.12 0.07 -0.24 -0.06 0.18 -0.03 0.01 0.00 2 6 -0.04 0.04 -0.08 -0.01 0.08 0.01 0.02 0.00 0.01 3 1 0.34 -0.05 -0.05 0.22 -0.09 -0.15 0.00 -0.01 -0.02 4 1 -0.36 0.01 0.29 -0.11 -0.12 0.05 0.05 -0.02 -0.04 5 6 -0.01 0.00 0.01 0.03 -0.06 0.00 -0.01 0.00 0.02 6 6 -0.01 0.00 -0.03 0.00 -0.08 -0.02 -0.12 0.05 0.07 7 1 -0.02 0.01 -0.02 0.40 -0.06 0.19 -0.18 0.07 0.07 8 1 0.12 -0.02 -0.01 -0.29 0.10 -0.24 -0.27 0.04 0.09 9 6 0.03 -0.01 0.02 -0.02 0.10 0.01 0.17 0.08 -0.10 10 1 0.09 0.03 -0.06 -0.23 0.03 0.09 0.69 0.28 -0.34 11 6 -0.04 0.01 -0.01 0.04 -0.09 -0.01 -0.06 -0.13 0.02 12 1 0.08 -0.02 0.04 -0.31 -0.18 0.10 -0.19 -0.19 0.09 13 1 0.13 0.07 -0.04 -0.18 0.04 0.11 -0.07 -0.05 0.05 14 1 -0.07 -0.15 0.09 0.13 0.27 -0.03 -0.05 -0.10 0.04 15 6 0.05 -0.08 0.07 0.05 0.03 0.00 0.01 0.00 -0.01 16 1 -0.14 -0.26 -0.35 -0.04 0.09 0.10 -0.01 0.03 0.03 17 1 -0.10 0.09 -0.17 -0.04 -0.13 -0.10 -0.01 -0.05 -0.03 18 1 0.02 0.41 0.23 -0.04 0.06 0.13 -0.02 -0.01 0.02 19 8 0.00 0.09 0.07 -0.01 0.02 -0.01 0.00 0.00 -0.01 20 8 -0.01 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.04 0.04 0.00 0.02 0.03 0.01 0.00 0.00 0.01 28 29 30 A A A Frequencies -- 1204.1963 1211.7404 1255.8183 Red. masses -- 2.1993 2.0852 2.5764 Frc consts -- 1.8790 1.8039 2.3940 IR Inten -- 28.4495 15.6961 22.2171 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.08 -0.16 -0.14 -0.05 0.12 0.28 -0.15 0.04 2 6 -0.03 -0.08 0.01 -0.07 0.04 0.00 -0.07 0.00 -0.09 3 1 -0.26 0.10 0.18 -0.02 0.03 0.04 0.20 0.05 0.15 4 1 0.03 0.15 0.02 -0.26 -0.01 0.20 -0.28 0.09 0.22 5 6 0.08 0.18 -0.10 0.21 -0.10 -0.12 0.18 -0.02 0.25 6 6 0.03 -0.11 0.01 0.04 0.03 0.04 -0.07 0.00 -0.08 7 1 -0.29 0.12 0.15 -0.26 0.00 -0.15 -0.14 0.09 0.02 8 1 0.26 0.04 -0.20 -0.59 0.12 -0.04 0.39 -0.10 0.01 9 6 -0.05 0.13 0.02 0.02 -0.04 -0.05 -0.01 0.04 0.03 10 1 0.02 0.16 -0.01 -0.02 -0.06 0.02 0.01 0.06 -0.02 11 6 0.04 -0.09 -0.02 -0.02 0.02 0.02 0.02 -0.02 -0.02 12 1 -0.27 -0.15 0.05 0.08 0.06 -0.03 -0.08 -0.05 0.02 13 1 -0.16 0.07 0.10 0.04 -0.07 -0.04 -0.06 0.05 0.04 14 1 0.13 0.23 -0.03 -0.05 -0.09 -0.03 0.04 0.05 0.04 15 6 -0.04 -0.07 0.05 -0.09 0.03 0.05 -0.08 0.03 -0.08 16 1 0.03 -0.25 -0.27 0.20 -0.05 -0.01 0.21 0.04 0.07 17 1 -0.01 0.25 0.04 0.11 0.27 0.29 0.10 -0.15 0.19 18 1 0.13 0.13 -0.11 0.10 -0.03 -0.19 -0.02 -0.37 -0.26 19 8 -0.01 -0.03 0.03 -0.02 0.00 0.04 0.00 0.02 -0.05 20 8 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 21 1 -0.03 -0.07 -0.05 -0.01 -0.04 -0.06 0.04 0.11 0.07 31 32 33 A A A Frequencies -- 1313.9002 1342.1478 1394.4263 Red. masses -- 1.5593 1.4655 1.1649 Frc consts -- 1.5860 1.5554 1.3345 IR Inten -- 9.8189 2.2961 42.8620 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.03 -0.10 -0.13 0.01 0.04 0.01 0.02 -0.02 2 6 -0.01 -0.05 -0.01 0.00 0.01 0.02 -0.01 0.00 0.00 3 1 -0.01 0.04 0.14 -0.09 0.02 -0.01 0.05 -0.02 0.01 4 1 0.04 0.18 0.01 -0.02 -0.03 0.03 0.03 0.05 -0.02 5 6 0.05 0.16 0.05 0.08 -0.04 -0.10 0.01 0.01 -0.01 6 6 -0.07 -0.01 -0.01 -0.12 0.05 -0.01 0.03 0.01 0.00 7 1 0.64 -0.10 0.21 0.62 -0.10 0.14 0.07 -0.07 -0.10 8 1 -0.49 0.08 -0.08 0.49 -0.15 0.20 -0.13 0.08 -0.08 9 6 0.07 -0.04 -0.03 -0.03 -0.03 0.03 -0.05 -0.03 0.03 10 1 -0.16 -0.14 0.07 0.24 0.07 -0.13 0.23 0.09 -0.12 11 6 -0.03 0.03 0.02 0.00 -0.01 -0.01 -0.01 -0.04 0.01 12 1 0.10 0.03 0.02 0.05 0.04 -0.06 0.08 0.13 -0.19 13 1 0.08 -0.10 -0.07 0.06 0.10 0.01 0.17 0.23 0.04 14 1 -0.07 -0.11 -0.03 0.04 0.11 -0.01 0.06 0.22 -0.10 15 6 -0.01 -0.03 0.00 -0.03 -0.01 0.01 0.00 -0.01 0.00 16 1 0.01 -0.11 -0.14 0.09 0.04 0.11 0.02 0.00 0.03 17 1 -0.06 -0.02 -0.08 0.06 0.16 0.12 0.01 0.03 0.00 18 1 0.07 -0.04 -0.10 0.03 0.14 -0.01 0.01 0.05 0.00 19 8 -0.01 -0.01 -0.01 -0.01 0.00 0.02 0.03 -0.04 0.00 20 8 0.00 -0.01 0.00 0.01 0.01 0.00 -0.04 0.00 -0.02 21 1 0.00 0.01 0.01 -0.04 -0.11 -0.09 0.21 0.63 0.46 34 35 36 A A A Frequencies -- 1398.0194 1406.1302 1420.0226 Red. masses -- 1.2020 1.3512 1.3020 Frc consts -- 1.3841 1.5741 1.5469 IR Inten -- 24.9902 11.9771 14.8581 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.02 0.04 0.40 0.13 -0.12 0.24 0.05 -0.06 2 6 0.04 -0.01 -0.01 -0.11 0.02 0.08 -0.06 0.01 0.03 3 1 -0.17 0.08 0.04 0.36 -0.27 -0.20 0.23 -0.13 -0.07 4 1 -0.09 -0.01 0.13 0.26 -0.03 -0.36 0.14 0.02 -0.19 5 6 0.00 0.00 -0.02 0.03 -0.03 -0.06 0.01 0.00 0.01 6 6 -0.03 -0.01 0.00 -0.03 0.01 0.01 -0.01 -0.02 -0.01 7 1 -0.04 0.06 0.10 0.02 0.02 0.05 -0.13 0.09 0.09 8 1 0.15 -0.08 0.08 0.15 -0.05 0.07 0.01 -0.06 0.05 9 6 0.06 0.03 -0.03 0.02 0.01 -0.01 0.06 0.03 -0.03 10 1 -0.24 -0.09 0.13 -0.06 -0.03 0.04 -0.26 -0.09 0.13 11 6 0.02 0.05 -0.01 0.02 0.04 -0.02 -0.05 -0.05 0.05 12 1 -0.12 -0.14 0.21 -0.07 -0.11 0.15 0.04 0.14 -0.18 13 1 -0.21 -0.25 -0.04 -0.17 -0.17 -0.02 0.31 0.16 -0.02 14 1 -0.08 -0.29 0.11 -0.03 -0.17 0.11 -0.02 0.13 -0.25 15 6 -0.01 -0.05 -0.04 -0.01 0.04 0.05 -0.01 -0.07 -0.06 16 1 0.03 0.10 0.24 0.08 -0.09 -0.16 0.01 0.15 0.35 17 1 0.10 0.20 0.10 -0.09 -0.14 -0.06 0.15 0.29 0.14 18 1 -0.03 0.24 0.09 0.08 -0.09 -0.11 -0.06 0.30 0.12 19 8 0.02 -0.03 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 20 8 -0.03 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 21 1 0.14 0.40 0.29 0.06 0.19 0.15 -0.04 -0.11 -0.07 37 38 39 A A A Frequencies -- 1426.0034 1475.0542 1479.9997 Red. masses -- 1.4293 1.1323 1.0753 Frc consts -- 1.7125 1.4516 1.3878 IR Inten -- 3.4249 3.7854 4.7375 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.02 0.04 0.00 -0.05 0.05 0.07 0.11 -0.12 2 6 0.04 0.01 0.00 -0.01 0.00 0.00 0.02 0.01 0.01 3 1 -0.20 0.06 -0.03 0.03 0.02 0.06 -0.16 -0.07 -0.22 4 1 -0.11 -0.11 0.12 0.04 0.01 -0.05 -0.11 -0.14 0.10 5 6 0.00 -0.03 -0.04 0.01 0.00 0.00 -0.02 0.01 0.01 6 6 -0.05 -0.01 0.00 -0.04 0.00 0.05 0.03 -0.01 -0.04 7 1 -0.08 0.07 0.11 -0.02 -0.23 -0.27 -0.05 0.23 0.27 8 1 0.27 -0.10 0.09 0.19 0.22 -0.27 -0.18 -0.21 0.25 9 6 0.10 0.05 -0.04 0.04 0.03 -0.03 0.00 0.00 -0.01 10 1 -0.37 -0.13 0.19 -0.12 -0.04 0.06 -0.01 0.00 0.00 11 6 -0.06 -0.04 0.05 -0.06 -0.02 -0.02 -0.02 -0.03 -0.02 12 1 0.03 0.12 -0.15 0.56 -0.09 0.12 0.35 0.04 -0.07 13 1 0.31 0.12 -0.03 -0.09 -0.20 -0.05 -0.17 0.04 0.06 14 1 -0.05 0.09 -0.27 0.11 0.39 0.33 0.09 0.21 0.34 15 6 0.01 0.07 0.06 0.01 0.00 -0.01 -0.02 0.00 0.00 16 1 0.00 -0.13 -0.30 -0.08 0.01 0.00 0.34 -0.03 0.07 17 1 -0.14 -0.24 -0.12 0.04 0.06 0.04 -0.06 -0.20 -0.04 18 1 0.07 -0.26 -0.13 -0.05 -0.05 0.05 0.12 0.25 -0.10 19 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.05 0.15 0.10 0.01 0.01 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1485.0836 1490.1868 1493.5748 Red. masses -- 1.0505 1.0812 1.0485 Frc consts -- 1.3650 1.4146 1.3780 IR Inten -- 8.4604 4.0401 3.1016 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.08 -0.08 0.05 0.11 -0.12 -0.30 0.22 -0.22 2 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 -0.04 0.01 3 1 -0.09 -0.05 -0.14 -0.11 -0.07 -0.17 0.23 -0.10 -0.01 4 1 -0.07 -0.07 0.06 -0.07 -0.08 0.07 0.04 0.45 0.13 5 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.02 6 6 0.01 0.00 0.00 -0.03 0.00 0.05 0.01 0.00 -0.01 7 1 0.00 -0.06 -0.08 0.04 -0.25 -0.29 -0.02 0.08 0.09 8 1 0.02 0.06 -0.08 0.12 0.25 -0.30 -0.02 -0.08 0.09 9 6 -0.03 0.01 0.02 0.03 -0.01 -0.01 0.00 0.00 0.00 10 1 0.10 0.06 -0.04 -0.08 -0.05 0.03 -0.02 0.00 0.00 11 6 -0.01 0.03 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 12 1 -0.02 -0.26 0.35 -0.19 0.17 -0.22 0.06 0.00 -0.01 13 1 0.34 -0.37 -0.25 -0.13 0.25 0.15 -0.01 0.00 0.00 14 1 0.00 0.17 -0.40 -0.05 -0.25 0.09 0.01 0.04 0.04 15 6 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.01 0.03 -0.03 16 1 0.31 -0.05 0.01 0.36 -0.07 -0.02 0.01 -0.11 -0.25 17 1 0.02 -0.23 0.08 0.06 -0.27 0.14 0.23 -0.19 0.35 18 1 0.02 0.21 0.01 -0.02 0.24 0.06 -0.29 -0.08 0.34 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.01 -0.01 -0.04 -0.03 0.00 0.00 0.01 43 44 45 A A A Frequencies -- 1500.2138 1519.0854 2992.4653 Red. masses -- 1.0570 1.0558 1.0512 Frc consts -- 1.4016 1.4355 5.5463 IR Inten -- 3.0384 8.7242 19.5705 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.22 0.23 -0.26 0.32 -0.32 0.00 0.00 0.00 2 6 -0.01 -0.02 -0.03 0.01 -0.03 0.01 0.00 0.00 0.00 3 1 0.30 0.16 0.44 0.15 -0.18 -0.19 0.00 0.00 0.00 4 1 0.21 0.31 -0.16 -0.06 0.37 0.24 0.00 0.00 0.00 5 6 -0.04 -0.02 -0.02 0.00 -0.03 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.05 0.01 0.00 -0.04 -0.06 -0.10 0.00 -0.01 0.01 8 1 0.04 -0.02 0.02 0.08 0.05 -0.07 0.00 0.01 0.01 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 12 1 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.01 -0.21 -0.19 13 1 0.00 0.01 0.01 0.01 -0.01 -0.01 0.29 -0.30 0.82 14 1 0.00 0.00 0.01 0.00 0.00 -0.02 -0.26 0.08 0.01 15 6 -0.02 0.01 0.02 0.00 -0.01 0.03 0.00 0.00 0.00 16 1 0.37 -0.03 0.08 -0.07 0.11 0.22 0.00 0.00 0.00 17 1 -0.11 -0.23 -0.10 -0.21 0.19 -0.33 0.00 0.00 0.00 18 1 0.18 0.27 -0.15 0.25 -0.01 -0.30 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.02 -0.02 -0.01 -0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3039.2832 3051.4329 3058.5442 Red. masses -- 1.0580 1.0361 1.0355 Frc consts -- 5.7582 5.6840 5.7070 IR Inten -- 20.8628 21.9449 16.6713 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.06 0.05 -0.06 -0.36 -0.34 0.01 0.09 0.09 2 6 0.01 0.00 0.00 -0.05 0.01 0.02 0.01 0.00 0.00 3 1 -0.02 -0.08 0.04 0.12 0.44 -0.25 -0.03 -0.10 0.06 4 1 -0.06 0.02 -0.06 0.46 -0.15 0.41 -0.11 0.04 -0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.19 0.56 -0.38 0.02 0.06 -0.04 -0.01 -0.04 0.03 8 1 -0.04 -0.56 -0.41 -0.01 -0.08 -0.06 0.01 0.06 0.05 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 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 13 1 0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.04 0.03 16 1 -0.01 -0.04 0.02 -0.02 -0.13 0.07 -0.09 -0.49 0.27 17 1 0.02 0.00 -0.01 0.10 -0.01 -0.06 0.44 -0.03 -0.28 18 1 -0.03 0.01 -0.02 -0.12 0.03 -0.09 -0.45 0.11 -0.35 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 -- 3062.9756 3086.2106 3112.7501 Red. masses -- 1.0803 1.1027 1.1010 Frc consts -- 5.9717 6.1884 6.2853 IR Inten -- 20.3345 13.0897 23.2686 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.00 -0.01 -0.03 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 -0.01 -0.04 0.02 0.00 0.00 0.00 4 1 -0.01 0.00 -0.01 0.02 0.00 0.02 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 -0.02 -0.09 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.19 0.55 -0.39 0.00 0.01 -0.01 8 1 0.00 0.00 0.00 0.04 0.55 0.43 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.02 -0.08 -0.02 -0.03 0.11 0.03 11 6 -0.04 -0.03 -0.06 0.00 0.00 0.00 -0.07 0.05 0.03 12 1 -0.04 0.63 0.49 0.00 0.00 0.00 0.01 -0.41 -0.33 13 1 0.11 -0.13 0.31 0.00 0.00 0.00 0.01 -0.01 0.07 14 1 0.46 -0.14 -0.06 0.00 0.00 0.00 0.79 -0.24 -0.08 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 17 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.01 0.00 0.01 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 -- 3127.2405 3136.0605 3137.2494 Red. masses -- 1.1022 1.1022 1.1022 Frc consts -- 6.3509 6.3867 6.3918 IR Inten -- 11.0619 19.9090 24.8195 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.17 -0.14 0.07 0.54 0.50 0.03 0.26 0.24 2 6 0.03 -0.04 0.07 -0.03 -0.06 -0.04 -0.01 -0.05 0.00 3 1 0.16 0.54 -0.29 0.08 0.30 -0.18 0.10 0.34 -0.20 4 1 -0.51 0.15 -0.43 0.21 -0.08 0.18 -0.04 0.00 -0.03 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 0.01 0.03 -0.02 0.01 0.01 -0.01 0.01 0.03 -0.02 8 1 0.00 0.01 0.01 0.00 0.02 0.02 0.00 0.02 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.02 -0.02 -0.02 0.03 -0.03 0.04 -0.05 0.05 16 1 -0.03 -0.17 0.09 -0.06 -0.30 0.16 0.09 0.47 -0.25 17 1 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.09 0.00 0.07 18 1 0.15 -0.03 0.11 0.26 -0.06 0.20 -0.48 0.11 -0.37 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3143.0441 3182.3474 3837.2917 Red. masses -- 1.1024 1.0884 1.0685 Frc consts -- 6.4166 6.4945 9.2696 IR Inten -- 16.0594 26.5774 34.9782 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.03 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 -0.02 0.02 0.02 0.05 -0.04 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 0.04 0.03 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 -0.08 -0.02 0.00 0.00 0.00 10 1 0.01 -0.03 -0.01 -0.25 0.93 0.23 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 0.00 0.05 0.04 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.01 0.00 0.00 -0.09 0.02 0.01 0.00 0.00 0.00 15 6 0.08 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 -0.39 0.21 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.69 0.07 0.46 -0.03 0.00 0.02 0.00 0.00 0.00 18 1 -0.23 0.06 -0.20 -0.01 0.00 -0.01 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 0.05 -0.03 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.85 0.49 -0.20 ------------------- - 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 -- 706.661831084.988531359.71512 X 0.99939 0.03015 -0.01742 Y -0.02951 0.99891 0.03611 Z 0.01849 -0.03557 0.99920 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12257 0.07983 0.06370 Rotational constants (GHZ): 2.55390 1.66337 1.32729 Zero-point vibrational energy 479039.6 (Joules/Mol) 114.49322 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.52 116.54 147.37 241.38 298.57 (Kelvin) 324.93 349.71 381.86 405.47 481.40 520.71 547.58 610.75 633.47 780.25 825.95 1093.99 1240.47 1275.43 1326.96 1358.91 1387.59 1431.75 1456.08 1479.63 1561.29 1676.32 1732.57 1743.42 1806.84 1890.41 1931.05 2006.27 2011.44 2023.11 2043.09 2051.70 2122.27 2129.39 2136.70 2144.04 2148.92 2158.47 2185.62 4305.48 4372.85 4390.33 4400.56 4406.93 4440.36 4478.55 4499.40 4512.09 4513.80 4522.13 4578.68 5521.00 Zero-point correction= 0.182457 (Hartree/Particle) Thermal correction to Energy= 0.193339 Thermal correction to Enthalpy= 0.194283 Thermal correction to Gibbs Free Energy= 0.146141 Sum of electronic and zero-point Energies= -386.613460 Sum of electronic and thermal Energies= -386.602578 Sum of electronic and thermal Enthalpies= -386.601634 Sum of electronic and thermal Free Energies= -386.649776 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.322 38.925 101.323 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.435 Vibrational 119.544 32.963 31.322 Vibration 1 0.595 1.978 4.914 Vibration 2 0.600 1.962 3.867 Vibration 3 0.604 1.947 3.408 Vibration 4 0.624 1.882 2.460 Vibration 5 0.641 1.829 2.065 Vibration 6 0.650 1.802 1.912 Vibration 7 0.659 1.774 1.780 Vibration 8 0.671 1.736 1.626 Vibration 9 0.681 1.707 1.523 Vibration 10 0.716 1.606 1.238 Vibration 11 0.736 1.551 1.114 Vibration 12 0.750 1.512 1.037 Vibration 13 0.786 1.417 0.877 Vibration 14 0.800 1.382 0.826 Vibration 15 0.897 1.157 0.560 Vibration 16 0.930 1.087 0.496 Q Log10(Q) Ln(Q) Total Bot 0.602526D-67 -67.220025 -154.779826 Total V=0 0.505812D+17 16.703989 38.462357 Vib (Bot) 0.165506D-80 -80.781187 -186.005557 Vib (Bot) 1 0.434149D+01 0.637639 1.468217 Vib (Bot) 2 0.254212D+01 0.405197 0.933000 Vib (Bot) 3 0.200270D+01 0.301617 0.694498 Vib (Bot) 4 0.120210D+01 0.079940 0.184068 Vib (Bot) 5 0.958055D+00 -0.018609 -0.042850 Vib (Bot) 6 0.873690D+00 -0.058643 -0.135030 Vib (Bot) 7 0.805580D+00 -0.093891 -0.216193 Vib (Bot) 8 0.729870D+00 -0.136754 -0.314888 Vib (Bot) 9 0.681578D+00 -0.166484 -0.383345 Vib (Bot) 10 0.556856D+00 -0.254257 -0.585449 Vib (Bot) 11 0.505810D+00 -0.296013 -0.681595 Vib (Bot) 12 0.474879D+00 -0.323417 -0.744696 Vib (Bot) 13 0.412222D+00 -0.384868 -0.886192 Vib (Bot) 14 0.392549D+00 -0.406106 -0.935093 Vib (Bot) 15 0.291514D+00 -0.535340 -1.232666 Vib (Bot) 16 0.267019D+00 -0.573458 -1.320435 Vib (V=0) 0.138940D+04 3.142827 7.236626 Vib (V=0) 1 0.487019D+01 0.687546 1.583132 Vib (V=0) 2 0.309083D+01 0.490075 1.128439 Vib (V=0) 3 0.256418D+01 0.408948 0.941637 Vib (V=0) 4 0.180194D+01 0.255739 0.588862 Vib (V=0) 5 0.158068D+01 0.198844 0.457855 Vib (V=0) 6 0.150664D+01 0.178011 0.409885 Vib (V=0) 7 0.144813D+01 0.160809 0.370276 Vib (V=0) 8 0.138471D+01 0.141359 0.325490 Vib (V=0) 9 0.134531D+01 0.128822 0.296624 Vib (V=0) 10 0.124839D+01 0.096350 0.221855 Vib (V=0) 11 0.121123D+01 0.083225 0.191634 Vib (V=0) 12 0.118957D+01 0.075391 0.173594 Vib (V=0) 13 0.114802D+01 0.059949 0.138037 Vib (V=0) 14 0.113568D+01 0.055258 0.127236 Vib (V=0) 15 0.107878D+01 0.032931 0.075826 Vib (V=0) 16 0.106683D+01 0.028096 0.064694 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.365501D+06 5.562889 12.809025 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001942 0.000003147 0.000004199 2 6 -0.000000576 -0.000014608 0.000004899 3 1 -0.000000864 -0.000004921 0.000004958 4 1 -0.000009130 0.000000054 -0.000005429 5 6 0.000003494 0.000032773 -0.000025792 6 6 -0.000002035 -0.000002892 -0.000009942 7 1 -0.000000017 -0.000005385 0.000006105 8 1 0.000003447 0.000011834 0.000007834 9 6 -0.000003091 0.000013825 -0.000003572 10 1 0.000002168 -0.000007335 -0.000004344 11 6 -0.000005759 -0.000007253 0.000005128 12 1 -0.000004831 0.000009796 0.000003998 13 1 -0.000001995 0.000001470 -0.000008416 14 1 0.000008078 -0.000002873 -0.000001544 15 6 0.000001967 -0.000013025 0.000002602 16 1 -0.000002521 -0.000006678 0.000005374 17 1 0.000007887 0.000001844 -0.000002228 18 1 -0.000004661 0.000003108 -0.000003041 19 8 -0.000002395 -0.000013236 0.000024392 20 8 0.000030081 -0.000018668 -0.000003716 21 1 -0.000021188 0.000019021 -0.000001466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032773 RMS 0.000010151 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027177 RMS 0.000006368 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 --- 0.00054 0.00158 0.00172 0.00293 0.00411 Eigenvalues --- 0.00660 0.00773 0.01599 0.04043 0.04239 Eigenvalues --- 0.04411 0.04432 0.04531 0.04546 0.04642 Eigenvalues --- 0.05522 0.05658 0.06676 0.07164 0.07925 Eigenvalues --- 0.10700 0.11640 0.11990 0.12116 0.12504 Eigenvalues --- 0.12927 0.13661 0.13902 0.14121 0.14556 Eigenvalues --- 0.14971 0.17684 0.18128 0.18520 0.18787 Eigenvalues --- 0.20105 0.25164 0.26741 0.28906 0.30926 Eigenvalues --- 0.31194 0.32500 0.33107 0.33175 0.33736 Eigenvalues --- 0.33864 0.33960 0.34221 0.34289 0.34363 Eigenvalues --- 0.34558 0.34755 0.34885 0.35291 0.35943 Eigenvalues --- 0.44497 0.52792 Angle between quadratic step and forces= 81.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00135899 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05835 0.00001 0.00000 0.00003 0.00003 2.05837 R2 2.05944 0.00001 0.00000 0.00001 0.00001 2.05945 R3 2.06132 0.00001 0.00000 0.00003 0.00003 2.06135 R4 2.87868 0.00001 0.00000 0.00003 0.00003 2.87872 R5 2.92583 -0.00001 0.00000 0.00001 0.00001 2.92584 R6 2.87511 0.00001 0.00000 0.00004 0.00004 2.87514 R7 2.71637 -0.00002 0.00000 -0.00011 -0.00011 2.71627 R8 2.06536 0.00001 0.00000 0.00002 0.00002 2.06538 R9 2.06564 0.00001 0.00000 0.00004 0.00004 2.06567 R10 2.80717 0.00000 0.00000 -0.00001 -0.00001 2.80716 R11 2.04567 0.00001 0.00000 0.00004 0.00004 2.04571 R12 2.80398 0.00000 0.00000 -0.00002 -0.00002 2.80396 R13 2.06431 0.00001 0.00000 -0.00004 -0.00004 2.06428 R14 2.07413 0.00001 0.00000 0.00004 0.00004 2.07417 R15 2.06028 0.00001 0.00000 0.00007 0.00007 2.06035 R16 2.05935 0.00001 0.00000 0.00002 0.00002 2.05937 R17 2.05749 0.00001 0.00000 0.00002 0.00002 2.05751 R18 2.05889 0.00001 0.00000 0.00002 0.00002 2.05891 R19 2.69223 0.00000 0.00000 -0.00002 -0.00002 2.69221 R20 1.81736 0.00003 0.00000 0.00005 0.00005 1.81742 A1 1.88457 0.00000 0.00000 -0.00003 -0.00003 1.88454 A2 1.90304 0.00000 0.00000 0.00000 0.00000 1.90304 A3 1.93859 0.00000 0.00000 -0.00004 -0.00004 1.93855 A4 1.88907 0.00000 0.00000 0.00002 0.00002 1.88909 A5 1.92198 0.00000 0.00000 0.00001 0.00001 1.92199 A6 1.92540 0.00000 0.00000 0.00004 0.00004 1.92544 A7 1.92674 0.00000 0.00000 -0.00003 -0.00003 1.92671 A8 1.93886 -0.00001 0.00000 -0.00002 -0.00002 1.93883 A9 1.92866 0.00001 0.00000 0.00008 0.00008 1.92874 A10 1.94964 0.00000 0.00000 -0.00007 -0.00007 1.94957 A11 1.93302 -0.00001 0.00000 -0.00001 -0.00001 1.93300 A12 1.78283 0.00000 0.00000 0.00005 0.00005 1.78288 A13 1.85902 0.00000 0.00000 0.00004 0.00004 1.85906 A14 1.86644 0.00000 0.00000 0.00002 0.00002 1.86646 A15 2.01863 -0.00001 0.00000 -0.00004 -0.00004 2.01860 A16 1.86961 0.00000 0.00000 0.00000 0.00000 1.86961 A17 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A18 1.91984 0.00000 0.00000 -0.00002 -0.00002 1.91981 A19 2.06981 0.00000 0.00000 -0.00002 -0.00002 2.06979 A20 2.12622 0.00000 0.00000 0.00013 0.00013 2.12635 A21 2.07294 0.00000 0.00000 -0.00014 -0.00014 2.07280 A22 1.94100 0.00000 0.00000 0.00003 0.00003 1.94103 A23 1.94467 0.00000 0.00000 0.00004 0.00004 1.94471 A24 1.95097 0.00000 0.00000 -0.00005 -0.00005 1.95092 A25 1.84774 0.00000 0.00000 0.00007 0.00007 1.84781 A26 1.89788 0.00000 0.00000 0.00010 0.00010 1.89799 A27 1.87735 0.00000 0.00000 -0.00019 -0.00019 1.87717 A28 1.91234 0.00000 0.00000 -0.00002 -0.00002 1.91232 A29 1.93110 0.00000 0.00000 -0.00002 -0.00002 1.93108 A30 1.93097 0.00000 0.00000 -0.00003 -0.00003 1.93094 A31 1.89374 0.00000 0.00000 0.00005 0.00005 1.89379 A32 1.89610 0.00000 0.00000 0.00001 0.00001 1.89610 A33 1.89884 0.00000 0.00000 0.00001 0.00001 1.89885 A34 1.92017 0.00001 0.00000 0.00005 0.00005 1.92022 A35 1.76987 0.00001 0.00000 0.00006 0.00006 1.76992 D1 0.96225 0.00000 0.00000 0.00050 0.00050 0.96274 D2 3.13502 0.00000 0.00000 0.00037 0.00037 3.13540 D3 -1.18214 0.00000 0.00000 0.00047 0.00047 -1.18167 D4 -1.12459 0.00000 0.00000 0.00055 0.00055 -1.12405 D5 1.04818 0.00000 0.00000 0.00043 0.00043 1.04861 D6 3.01421 0.00001 0.00000 0.00052 0.00052 3.01473 D7 3.07452 0.00000 0.00000 0.00050 0.00050 3.07502 D8 -1.03589 0.00000 0.00000 0.00037 0.00037 -1.03551 D9 0.93014 0.00001 0.00000 0.00047 0.00047 0.93061 D10 0.97289 0.00000 0.00000 0.00008 0.00008 0.97297 D11 -1.02177 -0.00001 0.00000 0.00005 0.00005 -1.02171 D12 3.11670 0.00000 0.00000 0.00009 0.00009 3.11679 D13 -1.19370 0.00000 0.00000 0.00018 0.00018 -1.19352 D14 3.09483 0.00000 0.00000 0.00015 0.00015 3.09499 D15 0.95011 0.00000 0.00000 0.00019 0.00019 0.95030 D16 3.11472 0.00000 0.00000 0.00017 0.00017 3.11489 D17 1.12007 0.00000 0.00000 0.00013 0.00013 1.12021 D18 -1.02465 0.00000 0.00000 0.00017 0.00017 -1.02448 D19 -1.13456 0.00001 0.00000 0.00062 0.00062 -1.13394 D20 3.06132 0.00000 0.00000 0.00057 0.00057 3.06189 D21 0.95558 0.00001 0.00000 0.00060 0.00060 0.95618 D22 1.02520 0.00000 0.00000 0.00052 0.00052 1.02572 D23 -1.06210 0.00000 0.00000 0.00048 0.00048 -1.06163 D24 3.11535 0.00000 0.00000 0.00050 0.00050 3.11584 D25 3.09190 -0.00001 0.00000 0.00050 0.00050 3.09240 D26 1.00459 -0.00001 0.00000 0.00046 0.00046 1.00505 D27 -1.10114 -0.00001 0.00000 0.00048 0.00048 -1.10066 D28 1.08731 0.00001 0.00000 0.00062 0.00062 1.08794 D29 -1.05341 0.00001 0.00000 0.00061 0.00061 -1.05280 D30 -3.13188 0.00001 0.00000 0.00066 0.00066 -3.13122 D31 -1.55936 0.00000 0.00000 -0.00037 -0.00037 -1.55973 D32 1.39957 0.00000 0.00000 -0.00058 -0.00058 1.39899 D33 0.54998 0.00000 0.00000 -0.00035 -0.00035 0.54963 D34 -2.77429 0.00000 0.00000 -0.00055 -0.00055 -2.77484 D35 2.60758 0.00000 0.00000 -0.00036 -0.00036 2.60722 D36 -0.71668 0.00000 0.00000 -0.00056 -0.00056 -0.71725 D37 0.67729 0.00000 0.00000 -0.00359 -0.00359 0.67370 D38 -1.37975 0.00000 0.00000 -0.00373 -0.00373 -1.38348 D39 2.80224 0.00000 0.00000 -0.00347 -0.00347 2.79877 D40 -2.64729 0.00000 0.00000 -0.00378 -0.00378 -2.65107 D41 1.57885 0.00000 0.00000 -0.00392 -0.00392 1.57494 D42 -0.52234 0.00000 0.00000 -0.00366 -0.00366 -0.52600 D43 -1.87112 0.00000 0.00000 -0.00018 -0.00018 -1.87129 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Jul 5 21:22:32 2018.