Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/10307059/Gau-97988.inp" -scrdir="/scratch/10307059/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 97993. 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-p13-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; ---- M013 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.20931 -0.22333 1.98702 6 0.88554 0.68113 1.46341 1 0.01994 1.09707 1.99001 1 1.7 1.41253 1.50242 6 0.52369 0.37495 0.00751 6 -0.55663 -0.73873 -0.1182 1 -0.1199 -1.64951 0.31867 1 -0.70101 -0.93212 -1.19053 6 -1.8723 -0.43782 0.52899 1 -1.93181 -0.45374 1.61527 6 -3.13749 -0.31281 -0.25666 1 -3.49024 -1.29097 -0.63296 1 -3.00555 0.32252 -1.14531 1 -3.95131 0.11018 0.34332 6 0.11295 1.64391 -0.74667 1 -0.80609 2.04779 -0.30915 1 -0.07154 1.42835 -1.80495 1 0.89734 2.4049 -0.67917 8 1.7117 -0.02511 -0.72576 8 2.31365 -1.19053 -0.07886 1 2.31355 -1.81229 -0.82795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 estimate D2E/DX2 ! ! R2 R(2,3) 1.0953 estimate D2E/DX2 ! ! R3 R(2,4) 1.0954 estimate D2E/DX2 ! ! R4 R(2,5) 1.5311 estimate D2E/DX2 ! ! R5 R(5,6) 1.5567 estimate D2E/DX2 ! ! R6 R(5,15) 1.5322 estimate D2E/DX2 ! ! R7 R(5,19) 1.4523 estimate D2E/DX2 ! ! R8 R(6,7) 1.1005 estimate D2E/DX2 ! ! R9 R(6,8) 1.0992 estimate D2E/DX2 ! ! R10 R(6,9) 1.4968 estimate D2E/DX2 ! ! R11 R(9,10) 1.088 estimate D2E/DX2 ! ! R12 R(9,11) 1.4945 estimate D2E/DX2 ! ! R13 R(11,12) 1.1058 estimate D2E/DX2 ! ! R14 R(11,13) 1.1003 estimate D2E/DX2 ! ! R15 R(11,14) 1.096 estimate D2E/DX2 ! ! R16 R(15,16) 1.0951 estimate D2E/DX2 ! ! R17 R(15,17) 1.0957 estimate D2E/DX2 ! ! R18 R(15,18) 1.095 estimate D2E/DX2 ! ! R19 R(19,20) 1.4625 estimate D2E/DX2 ! ! R20 R(20,21) 0.9735 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.525 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3559 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.0812 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4783 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.2635 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.0668 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.5736 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.4551 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.9906 estimate D2E/DX2 ! ! A10 A(6,5,15) 111.513 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.2604 estimate D2E/DX2 ! ! A12 A(15,5,19) 101.4726 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.5362 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.2069 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.5487 estimate D2E/DX2 ! ! A16 A(7,6,8) 107.0853 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.0944 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.9827 estimate D2E/DX2 ! ! A19 A(6,9,10) 118.4781 estimate D2E/DX2 ! ! A20 A(6,9,11) 122.2518 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.6699 estimate D2E/DX2 ! ! A22 A(9,11,12) 112.0201 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.7979 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.9077 estimate D2E/DX2 ! ! A25 A(12,11,13) 105.9125 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.9063 estimate D2E/DX2 ! ! A27 A(13,11,14) 107.9581 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.4973 estimate D2E/DX2 ! ! A29 A(5,15,17) 110.9547 estimate D2E/DX2 ! ! A30 A(5,15,18) 110.6831 estimate D2E/DX2 ! ! A31 A(16,15,17) 108.4913 estimate D2E/DX2 ! ! A32 A(16,15,18) 108.6781 estimate D2E/DX2 ! ! A33 A(17,15,18) 108.4752 estimate D2E/DX2 ! ! A34 A(5,19,20) 109.4428 estimate D2E/DX2 ! ! A35 A(19,20,21) 99.703 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 55.7034 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.1335 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -66.3945 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -64.6473 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.5158 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 173.2548 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 175.7125 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.1244 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 53.6146 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -62.0412 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -176.4206 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 60.5851 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 171.8268 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 57.4475 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -65.5468 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 60.4684 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -53.911 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -176.9052 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -64.5216 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.7511 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.2674 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 62.223 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -57.5044 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -177.988 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 178.4412 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 58.7138 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -61.7698 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 57.7937 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -66.2492 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 175.8923 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -72.5477 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 116.4591 estimate D2E/DX2 ! ! D33 D(7,6,9,10) 48.169 estimate D2E/DX2 ! ! D34 D(7,6,9,11) -122.8242 estimate D2E/DX2 ! ! D35 D(8,6,9,10) 165.9381 estimate D2E/DX2 ! ! D36 D(8,6,9,11) -5.0551 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 71.8172 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -46.8853 estimate D2E/DX2 ! ! D39 D(6,9,11,14) -168.1332 estimate D2E/DX2 ! ! D40 D(10,9,11,12) -99.1595 estimate D2E/DX2 ! ! D41 D(10,9,11,13) 142.1381 estimate D2E/DX2 ! ! D42 D(10,9,11,14) 20.8901 estimate D2E/DX2 ! ! D43 D(5,19,20,21) 123.1495 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 1.209312 -0.223327 1.987020 2 6 0 0.885544 0.681132 1.463411 3 1 0 0.019935 1.097071 1.990006 4 1 0 1.699995 1.412533 1.502418 5 6 0 0.523690 0.374949 0.007513 6 6 0 -0.556631 -0.738732 -0.118195 7 1 0 -0.119897 -1.649509 0.318666 8 1 0 -0.701014 -0.932123 -1.190528 9 6 0 -1.872300 -0.437823 0.528985 10 1 0 -1.931811 -0.453738 1.615267 11 6 0 -3.137494 -0.312806 -0.256661 12 1 0 -3.490235 -1.290967 -0.632957 13 1 0 -3.005546 0.322519 -1.145308 14 1 0 -3.951314 0.110175 0.343319 15 6 0 0.112947 1.643905 -0.746674 16 1 0 -0.806093 2.047791 -0.309148 17 1 0 -0.071537 1.428352 -1.804952 18 1 0 0.897336 2.404895 -0.679174 19 8 0 1.711698 -0.025108 -0.725758 20 8 0 2.313651 -1.190533 -0.078862 21 1 0 2.313548 -1.812290 -0.827950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094092 0.000000 3 H 1.777098 1.095256 0.000000 4 H 1.775288 1.095354 1.777599 0.000000 5 C 2.178637 1.531119 2.169218 2.166798 0.000000 6 C 2.795734 2.568533 2.854315 3.513785 1.556657 7 H 2.565969 2.784464 3.218172 3.753582 2.146963 8 H 3.774725 3.487571 3.840988 4.302815 2.154911 9 C 3.415876 3.119442 2.840957 4.139164 2.583273 10 H 3.171426 3.041131 2.520863 4.084815 3.049767 11 C 4.892528 4.486802 4.123666 5.428854 3.734577 12 H 5.485424 5.237497 4.990386 6.229545 4.392843 13 H 5.279626 4.698361 4.425343 5.508239 3.713119 14 H 5.426328 4.997579 4.410936 5.914131 4.495390 15 C 3.487356 2.531465 2.792328 2.762367 1.532239 16 H 3.806865 2.805594 2.621507 3.156866 2.160323 17 H 4.329858 3.486623 3.810488 3.751969 2.179216 18 H 3.756790 2.749940 3.099154 2.527526 2.175277 19 O 2.766016 2.444129 3.390682 2.651738 1.452272 20 O 2.534348 2.814467 3.843759 3.106923 2.379528 21 H 3.415874 3.675144 4.654666 4.025735 2.947135 6 7 8 9 10 6 C 0.000000 7 H 1.100499 0.000000 8 H 1.099156 1.769182 0.000000 9 C 1.496788 2.140872 2.138450 0.000000 10 H 2.230971 2.528651 3.101000 1.088027 0.000000 11 C 2.619435 3.350174 2.681808 1.494518 2.231064 12 H 3.029187 3.520414 2.866951 2.166951 2.860795 13 H 2.859790 3.789338 2.624317 2.160005 3.062067 14 H 3.529520 4.216260 3.742128 2.158025 2.452395 15 C 2.553484 3.469257 2.737784 3.146761 3.762965 16 H 2.804176 3.812485 3.109302 2.831526 3.350860 17 H 2.788677 3.739695 2.519048 3.488928 4.324440 18 H 3.508719 4.297515 3.735224 4.148684 4.630369 19 O 2.454324 2.661624 2.619135 3.819654 4.351928 20 O 2.905889 2.508155 3.223474 4.296305 4.629999 21 H 3.145506 2.694973 3.161288 4.609963 5.083114 11 12 13 14 15 11 C 0.000000 12 H 1.105814 0.000000 13 H 1.100337 1.760899 0.000000 14 H 1.095989 1.768872 1.776395 0.000000 15 C 3.825467 4.648583 3.410274 4.478686 0.000000 16 H 3.318223 4.296135 2.917760 3.751331 1.095074 17 H 3.850835 4.522805 3.204123 4.626589 1.095650 18 H 4.883059 5.736925 4.448152 5.460828 1.094956 19 O 4.880316 5.354542 4.748606 5.764628 2.311287 20 O 5.524219 5.831141 5.632095 6.412477 3.650084 21 H 5.682313 5.830411 5.740286 6.657044 4.098114 16 17 18 19 20 16 H 0.000000 17 H 1.777838 0.000000 18 H 1.779357 1.777562 0.000000 19 O 3.287818 2.541089 2.563254 0.000000 20 O 4.502508 3.940440 3.910681 1.462545 0.000000 21 H 4.990144 4.140643 4.451117 1.888567 0.973506 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 1.209312 -0.223327 1.987020 2 6 0 0.885544 0.681132 1.463411 3 1 0 0.019935 1.097071 1.990006 4 1 0 1.699995 1.412533 1.502418 5 6 0 0.523690 0.374949 0.007513 6 6 0 -0.556631 -0.738732 -0.118195 7 1 0 -0.119897 -1.649509 0.318666 8 1 0 -0.701014 -0.932123 -1.190528 9 6 0 -1.872300 -0.437823 0.528985 10 1 0 -1.931811 -0.453738 1.615267 11 6 0 -3.137494 -0.312806 -0.256661 12 1 0 -3.490235 -1.290967 -0.632957 13 1 0 -3.005546 0.322519 -1.145308 14 1 0 -3.951314 0.110175 0.343319 15 6 0 0.112947 1.643905 -0.746674 16 1 0 -0.806093 2.047791 -0.309148 17 1 0 -0.071537 1.428352 -1.804952 18 1 0 0.897336 2.404895 -0.679174 19 8 0 1.711698 -0.025108 -0.725758 20 8 0 2.313651 -1.190533 -0.078862 21 1 0 2.313548 -1.812290 -0.827950 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1090646 1.1825267 1.1031628 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 407.5101494046 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 = 407.4969965637 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.20D-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) = -386.793306603 A.U. after 16 cycles NFock= 16 Conv=0.42D-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 -- -19.30675 -19.30610 -10.35285 -10.29556 -10.28610 Alpha occ. eigenvalues -- -10.28383 -10.27903 -10.27183 -1.21166 -1.01788 Alpha occ. eigenvalues -- -0.90181 -0.85379 -0.79204 -0.78792 -0.68947 Alpha occ. eigenvalues -- -0.64055 -0.60372 -0.57397 -0.55815 -0.53843 Alpha occ. eigenvalues -- -0.50765 -0.50445 -0.49788 -0.47603 -0.46839 Alpha occ. eigenvalues -- -0.46700 -0.44445 -0.43448 -0.42586 -0.41918 Alpha occ. eigenvalues -- -0.39115 -0.35054 -0.26576 Alpha virt. eigenvalues -- 0.02869 0.03422 0.03787 0.03898 0.05196 Alpha virt. eigenvalues -- 0.05377 0.05619 0.05753 0.06047 0.07653 Alpha virt. eigenvalues -- 0.08023 0.08174 0.08370 0.09136 0.10416 Alpha virt. eigenvalues -- 0.11253 0.11566 0.11787 0.12142 0.12282 Alpha virt. eigenvalues -- 0.12838 0.13567 0.13943 0.14130 0.14385 Alpha virt. eigenvalues -- 0.14821 0.15154 0.15571 0.15880 0.16230 Alpha virt. eigenvalues -- 0.17499 0.17695 0.18033 0.18484 0.18827 Alpha virt. eigenvalues -- 0.19907 0.20097 0.20805 0.21903 0.22104 Alpha virt. eigenvalues -- 0.22894 0.23132 0.23419 0.24086 0.24899 Alpha virt. eigenvalues -- 0.25644 0.26154 0.26268 0.27024 0.27764 Alpha virt. eigenvalues -- 0.27986 0.28299 0.28867 0.29566 0.29965 Alpha virt. eigenvalues -- 0.30317 0.30853 0.31243 0.31910 0.32400 Alpha virt. eigenvalues -- 0.33083 0.33298 0.33841 0.34233 0.34726 Alpha virt. eigenvalues -- 0.35124 0.35443 0.35543 0.36338 0.37134 Alpha virt. eigenvalues -- 0.37462 0.38111 0.38501 0.38574 0.38863 Alpha virt. eigenvalues -- 0.39432 0.39966 0.40418 0.40471 0.41047 Alpha virt. eigenvalues -- 0.41414 0.41913 0.42380 0.42646 0.43033 Alpha virt. eigenvalues -- 0.43759 0.44066 0.44552 0.44947 0.45080 Alpha virt. eigenvalues -- 0.45941 0.46099 0.46900 0.47112 0.48024 Alpha virt. eigenvalues -- 0.48185 0.49034 0.49624 0.49963 0.50225 Alpha virt. eigenvalues -- 0.50887 0.51619 0.51885 0.52033 0.52445 Alpha virt. eigenvalues -- 0.53235 0.53666 0.54306 0.55013 0.55310 Alpha virt. eigenvalues -- 0.55690 0.56084 0.56462 0.57275 0.57934 Alpha virt. eigenvalues -- 0.58437 0.58771 0.60329 0.60605 0.61395 Alpha virt. eigenvalues -- 0.61979 0.62387 0.62766 0.62890 0.64285 Alpha virt. eigenvalues -- 0.64853 0.65688 0.66232 0.67025 0.67488 Alpha virt. eigenvalues -- 0.68797 0.69205 0.70032 0.70977 0.71470 Alpha virt. eigenvalues -- 0.72144 0.72593 0.73722 0.74727 0.75962 Alpha virt. eigenvalues -- 0.76234 0.76631 0.77048 0.77737 0.78197 Alpha virt. eigenvalues -- 0.79406 0.79712 0.79993 0.81141 0.81406 Alpha virt. eigenvalues -- 0.81837 0.82064 0.83406 0.83420 0.84389 Alpha virt. eigenvalues -- 0.84914 0.85361 0.85830 0.86651 0.87145 Alpha virt. eigenvalues -- 0.88292 0.88414 0.89451 0.89998 0.90315 Alpha virt. eigenvalues -- 0.91236 0.91871 0.92123 0.92405 0.93026 Alpha virt. eigenvalues -- 0.93232 0.93793 0.93960 0.94777 0.95431 Alpha virt. eigenvalues -- 0.96175 0.96616 0.96822 0.97925 0.98275 Alpha virt. eigenvalues -- 0.99094 1.00039 1.00304 1.00784 1.02405 Alpha virt. eigenvalues -- 1.02808 1.03281 1.03838 1.04338 1.04910 Alpha virt. eigenvalues -- 1.05560 1.06331 1.06454 1.07428 1.08421 Alpha virt. eigenvalues -- 1.08631 1.09494 1.09997 1.10518 1.11543 Alpha virt. eigenvalues -- 1.11849 1.13052 1.13778 1.14623 1.15279 Alpha virt. eigenvalues -- 1.16092 1.16554 1.16899 1.17669 1.18931 Alpha virt. eigenvalues -- 1.20066 1.20756 1.21162 1.21828 1.22133 Alpha virt. eigenvalues -- 1.22857 1.23438 1.23859 1.25007 1.25270 Alpha virt. eigenvalues -- 1.26294 1.26817 1.27562 1.28554 1.29161 Alpha virt. eigenvalues -- 1.29621 1.30942 1.31729 1.31990 1.33479 Alpha virt. eigenvalues -- 1.34229 1.35209 1.35346 1.35823 1.36223 Alpha virt. eigenvalues -- 1.38482 1.39474 1.39732 1.40233 1.41421 Alpha virt. eigenvalues -- 1.42121 1.42680 1.43185 1.44334 1.44672 Alpha virt. eigenvalues -- 1.45648 1.46052 1.46502 1.47780 1.48351 Alpha virt. eigenvalues -- 1.49882 1.50367 1.50690 1.51248 1.52421 Alpha virt. eigenvalues -- 1.52776 1.53551 1.54119 1.55041 1.55416 Alpha virt. eigenvalues -- 1.56507 1.56849 1.57264 1.58368 1.58977 Alpha virt. eigenvalues -- 1.60079 1.60405 1.60955 1.62080 1.62389 Alpha virt. eigenvalues -- 1.62919 1.63974 1.64753 1.65612 1.66115 Alpha virt. eigenvalues -- 1.67702 1.67861 1.68954 1.69482 1.70021 Alpha virt. eigenvalues -- 1.70158 1.71047 1.72097 1.72683 1.73420 Alpha virt. eigenvalues -- 1.73582 1.73869 1.74635 1.76440 1.77470 Alpha virt. eigenvalues -- 1.78405 1.79313 1.80104 1.80344 1.81574 Alpha virt. eigenvalues -- 1.82043 1.83130 1.83535 1.85431 1.85862 Alpha virt. eigenvalues -- 1.86350 1.87206 1.88565 1.88672 1.89979 Alpha virt. eigenvalues -- 1.90307 1.92067 1.92461 1.93020 1.93975 Alpha virt. eigenvalues -- 1.94865 1.95532 1.96499 1.97386 1.98429 Alpha virt. eigenvalues -- 1.99247 2.01091 2.01651 2.02581 2.03543 Alpha virt. eigenvalues -- 2.04364 2.05198 2.06606 2.07553 2.08104 Alpha virt. eigenvalues -- 2.08999 2.09812 2.10329 2.12146 2.12377 Alpha virt. eigenvalues -- 2.13276 2.14725 2.16207 2.16525 2.17602 Alpha virt. eigenvalues -- 2.18864 2.19780 2.21164 2.22247 2.22775 Alpha virt. eigenvalues -- 2.23222 2.24739 2.26624 2.27507 2.27741 Alpha virt. eigenvalues -- 2.28831 2.30531 2.32154 2.32896 2.33500 Alpha virt. eigenvalues -- 2.35274 2.37045 2.38226 2.39883 2.40523 Alpha virt. eigenvalues -- 2.41948 2.42882 2.44523 2.47553 2.48070 Alpha virt. eigenvalues -- 2.49773 2.52376 2.55163 2.56913 2.58270 Alpha virt. eigenvalues -- 2.61006 2.62798 2.63092 2.66071 2.69004 Alpha virt. eigenvalues -- 2.70247 2.72877 2.74896 2.75513 2.77866 Alpha virt. eigenvalues -- 2.81403 2.84073 2.85650 2.88774 2.91432 Alpha virt. eigenvalues -- 2.93774 2.99821 3.01115 3.02682 3.03850 Alpha virt. eigenvalues -- 3.06820 3.08490 3.10348 3.13776 3.14947 Alpha virt. eigenvalues -- 3.17492 3.19830 3.20851 3.23871 3.24953 Alpha virt. eigenvalues -- 3.26733 3.28315 3.29771 3.30997 3.31549 Alpha virt. eigenvalues -- 3.32587 3.34825 3.35405 3.38203 3.39369 Alpha virt. eigenvalues -- 3.41657 3.42771 3.43613 3.44032 3.44968 Alpha virt. eigenvalues -- 3.46441 3.46704 3.48149 3.49198 3.50219 Alpha virt. eigenvalues -- 3.50652 3.53070 3.54523 3.54745 3.55271 Alpha virt. eigenvalues -- 3.56731 3.58078 3.59081 3.60700 3.61110 Alpha virt. eigenvalues -- 3.62288 3.62717 3.63376 3.64711 3.66481 Alpha virt. eigenvalues -- 3.67474 3.68135 3.69054 3.69231 3.70361 Alpha virt. eigenvalues -- 3.72279 3.73522 3.74605 3.75127 3.76970 Alpha virt. eigenvalues -- 3.77764 3.78332 3.79505 3.80950 3.81716 Alpha virt. eigenvalues -- 3.82711 3.83910 3.84586 3.85890 3.87528 Alpha virt. eigenvalues -- 3.88855 3.90900 3.91105 3.91785 3.92629 Alpha virt. eigenvalues -- 3.94408 3.94805 3.96197 3.97234 3.97877 Alpha virt. eigenvalues -- 4.00158 4.00296 4.02139 4.03479 4.04898 Alpha virt. eigenvalues -- 4.05123 4.06121 4.07124 4.09346 4.10097 Alpha virt. eigenvalues -- 4.11237 4.12650 4.13832 4.16855 4.18562 Alpha virt. eigenvalues -- 4.19289 4.20224 4.21360 4.22196 4.22485 Alpha virt. eigenvalues -- 4.23774 4.24645 4.24783 4.25779 4.27378 Alpha virt. eigenvalues -- 4.32130 4.32770 4.33233 4.36268 4.38589 Alpha virt. eigenvalues -- 4.39029 4.40274 4.40790 4.43637 4.43860 Alpha virt. eigenvalues -- 4.45591 4.48103 4.49064 4.51554 4.52820 Alpha virt. eigenvalues -- 4.53709 4.55732 4.55936 4.57351 4.58778 Alpha virt. eigenvalues -- 4.59427 4.60969 4.62547 4.64437 4.65798 Alpha virt. eigenvalues -- 4.66623 4.67793 4.68102 4.68847 4.69822 Alpha virt. eigenvalues -- 4.70313 4.71343 4.75740 4.76689 4.78278 Alpha virt. eigenvalues -- 4.80183 4.82049 4.83170 4.83718 4.85179 Alpha virt. eigenvalues -- 4.88888 4.89478 4.91716 4.93521 4.93680 Alpha virt. eigenvalues -- 4.96027 4.97328 4.98798 5.00342 5.00859 Alpha virt. eigenvalues -- 5.01252 5.03821 5.05395 5.07533 5.08715 Alpha virt. eigenvalues -- 5.08993 5.11039 5.12474 5.13211 5.14283 Alpha virt. eigenvalues -- 5.15882 5.16274 5.17818 5.18962 5.23045 Alpha virt. eigenvalues -- 5.23377 5.24356 5.26670 5.27175 5.28880 Alpha virt. eigenvalues -- 5.30094 5.31728 5.33601 5.35064 5.38708 Alpha virt. eigenvalues -- 5.39753 5.40080 5.42390 5.43717 5.44894 Alpha virt. eigenvalues -- 5.47758 5.48800 5.51711 5.52831 5.55112 Alpha virt. eigenvalues -- 5.56366 5.59760 5.62616 5.65011 5.66419 Alpha virt. eigenvalues -- 5.71582 5.79815 5.81541 5.82615 5.85530 Alpha virt. eigenvalues -- 5.87168 5.87737 5.90283 5.91895 5.93744 Alpha virt. eigenvalues -- 5.97797 5.99001 6.01284 6.04088 6.06779 Alpha virt. eigenvalues -- 6.08374 6.11733 6.21732 6.31733 6.34476 Alpha virt. eigenvalues -- 6.37028 6.38156 6.44973 6.52894 6.53845 Alpha virt. eigenvalues -- 6.56688 6.61427 6.64993 6.67516 6.68823 Alpha virt. eigenvalues -- 6.71561 6.73253 6.76793 6.77395 6.83687 Alpha virt. eigenvalues -- 6.88700 6.92200 6.95694 6.98521 7.00612 Alpha virt. eigenvalues -- 7.10750 7.13983 7.19111 7.26001 7.38560 Alpha virt. eigenvalues -- 7.52692 7.56533 7.73335 7.86850 8.15496 Alpha virt. eigenvalues -- 8.37308 15.03665 15.53844 16.10178 16.92879 Alpha virt. eigenvalues -- 17.26585 17.78201 18.49880 19.52833 Beta occ. eigenvalues -- -19.30663 -19.30601 -10.35179 -10.28690 -10.28469 Beta occ. eigenvalues -- -10.28433 -10.27898 -10.27181 -1.21136 -1.01721 Beta occ. eigenvalues -- -0.89086 -0.84472 -0.79089 -0.78650 -0.67382 Beta occ. eigenvalues -- -0.63094 -0.60290 -0.57013 -0.55422 -0.53354 Beta occ. eigenvalues -- -0.50544 -0.50135 -0.48469 -0.47515 -0.46728 Beta occ. eigenvalues -- -0.46418 -0.44084 -0.42959 -0.42328 -0.41536 Beta occ. eigenvalues -- -0.39027 -0.34564 Beta virt. eigenvalues -- 0.02078 0.03176 0.03589 0.03974 0.04110 Beta virt. eigenvalues -- 0.05466 0.05650 0.05814 0.05982 0.06233 Beta virt. eigenvalues -- 0.07917 0.08264 0.08336 0.08505 0.09230 Beta virt. eigenvalues -- 0.10567 0.11395 0.11715 0.11901 0.12331 Beta virt. eigenvalues -- 0.12485 0.13059 0.13829 0.14071 0.14317 Beta virt. eigenvalues -- 0.14503 0.14958 0.15255 0.15728 0.16024 Beta virt. eigenvalues -- 0.16495 0.17594 0.17893 0.18267 0.18623 Beta virt. eigenvalues -- 0.19045 0.19965 0.20247 0.20916 0.22029 Beta virt. eigenvalues -- 0.22242 0.23213 0.23305 0.23758 0.24174 Beta virt. eigenvalues -- 0.25019 0.25831 0.26318 0.26536 0.27225 Beta virt. eigenvalues -- 0.27876 0.28217 0.28420 0.28999 0.29712 Beta virt. eigenvalues -- 0.30054 0.30591 0.31089 0.31397 0.32120 Beta virt. eigenvalues -- 0.32580 0.33372 0.33490 0.33971 0.34349 Beta virt. eigenvalues -- 0.35146 0.35276 0.35507 0.35695 0.36570 Beta virt. eigenvalues -- 0.37329 0.37580 0.38209 0.38578 0.38723 Beta virt. eigenvalues -- 0.39001 0.39493 0.40261 0.40512 0.40689 Beta virt. eigenvalues -- 0.41282 0.41622 0.42209 0.42548 0.42770 Beta virt. eigenvalues -- 0.43097 0.43987 0.44321 0.44627 0.45138 Beta virt. eigenvalues -- 0.45244 0.45943 0.46214 0.47025 0.47365 Beta virt. eigenvalues -- 0.48177 0.48297 0.49093 0.49733 0.50119 Beta virt. eigenvalues -- 0.50313 0.50949 0.51699 0.51973 0.52165 Beta virt. eigenvalues -- 0.52585 0.53366 0.53874 0.54407 0.55080 Beta virt. eigenvalues -- 0.55355 0.55783 0.56159 0.56547 0.57353 Beta virt. eigenvalues -- 0.58056 0.58490 0.59070 0.60393 0.60652 Beta virt. eigenvalues -- 0.61532 0.62123 0.62503 0.62922 0.62977 Beta virt. eigenvalues -- 0.64290 0.64993 0.65563 0.66440 0.67106 Beta virt. eigenvalues -- 0.67498 0.68852 0.69212 0.70107 0.71117 Beta virt. eigenvalues -- 0.71549 0.72186 0.72720 0.73835 0.75107 Beta virt. eigenvalues -- 0.76079 0.76234 0.76807 0.77109 0.77821 Beta virt. eigenvalues -- 0.78291 0.79425 0.79743 0.80084 0.81203 Beta virt. eigenvalues -- 0.81544 0.81917 0.82115 0.83450 0.83530 Beta virt. eigenvalues -- 0.84472 0.85028 0.85434 0.85920 0.86690 Beta virt. eigenvalues -- 0.87245 0.88393 0.88539 0.89454 0.90023 Beta virt. eigenvalues -- 0.90379 0.91262 0.91890 0.92181 0.92400 Beta virt. eigenvalues -- 0.93055 0.93342 0.93810 0.94083 0.94872 Beta virt. eigenvalues -- 0.95645 0.96294 0.96779 0.97022 0.98080 Beta virt. eigenvalues -- 0.98346 0.99173 1.00090 1.00289 1.00811 Beta virt. eigenvalues -- 1.02415 1.02822 1.03382 1.03964 1.04385 Beta virt. eigenvalues -- 1.04945 1.05592 1.06432 1.06519 1.07483 Beta virt. eigenvalues -- 1.08485 1.08704 1.09503 1.10138 1.10600 Beta virt. eigenvalues -- 1.11502 1.12010 1.13103 1.13916 1.14677 Beta virt. eigenvalues -- 1.15415 1.16098 1.16707 1.16931 1.17734 Beta virt. eigenvalues -- 1.18949 1.20087 1.20775 1.21190 1.21885 Beta virt. eigenvalues -- 1.22116 1.22910 1.23580 1.23866 1.25098 Beta virt. eigenvalues -- 1.25440 1.26321 1.26870 1.27639 1.28588 Beta virt. eigenvalues -- 1.29176 1.29623 1.31099 1.31788 1.32010 Beta virt. eigenvalues -- 1.33530 1.34371 1.35243 1.35381 1.35912 Beta virt. eigenvalues -- 1.36351 1.38573 1.39570 1.39830 1.40336 Beta virt. eigenvalues -- 1.41568 1.42237 1.42762 1.43390 1.44359 Beta virt. eigenvalues -- 1.44794 1.45654 1.46079 1.46483 1.47824 Beta virt. eigenvalues -- 1.48481 1.50080 1.50510 1.50798 1.51340 Beta virt. eigenvalues -- 1.52582 1.52928 1.53543 1.54179 1.55138 Beta virt. eigenvalues -- 1.55589 1.56688 1.56906 1.57373 1.58498 Beta virt. eigenvalues -- 1.59048 1.60152 1.60475 1.61094 1.62215 Beta virt. eigenvalues -- 1.62467 1.63060 1.64262 1.64875 1.65782 Beta virt. eigenvalues -- 1.66229 1.67755 1.67952 1.68989 1.69635 Beta virt. eigenvalues -- 1.70083 1.70248 1.71104 1.72227 1.72806 Beta virt. eigenvalues -- 1.73497 1.73721 1.73987 1.74788 1.76627 Beta virt. eigenvalues -- 1.77575 1.78451 1.79504 1.80147 1.80611 Beta virt. eigenvalues -- 1.81702 1.82108 1.83491 1.83648 1.85659 Beta virt. eigenvalues -- 1.86314 1.86544 1.87430 1.88666 1.88786 Beta virt. eigenvalues -- 1.90151 1.90727 1.92216 1.92640 1.93103 Beta virt. eigenvalues -- 1.94127 1.95055 1.95657 1.96744 1.97566 Beta virt. eigenvalues -- 1.98506 1.99338 2.01194 2.01953 2.02687 Beta virt. eigenvalues -- 2.03789 2.04508 2.05338 2.06684 2.07663 Beta virt. eigenvalues -- 2.08171 2.09363 2.10003 2.10421 2.12313 Beta virt. eigenvalues -- 2.12482 2.13408 2.14965 2.16427 2.16828 Beta virt. eigenvalues -- 2.17652 2.18986 2.19909 2.21420 2.22325 Beta virt. eigenvalues -- 2.22911 2.23400 2.24796 2.26816 2.27649 Beta virt. eigenvalues -- 2.27877 2.28893 2.30593 2.32320 2.33064 Beta virt. eigenvalues -- 2.33705 2.35329 2.37351 2.38464 2.40054 Beta virt. eigenvalues -- 2.40636 2.42127 2.42996 2.44749 2.47632 Beta virt. eigenvalues -- 2.48319 2.49927 2.52523 2.55428 2.57050 Beta virt. eigenvalues -- 2.58338 2.61198 2.62904 2.63444 2.66334 Beta virt. eigenvalues -- 2.69057 2.70371 2.73004 2.75300 2.75613 Beta virt. eigenvalues -- 2.78151 2.81724 2.84176 2.85878 2.88967 Beta virt. eigenvalues -- 2.91682 2.93930 2.99928 3.01191 3.02948 Beta virt. eigenvalues -- 3.04181 3.07128 3.09679 3.10531 3.14045 Beta virt. eigenvalues -- 3.16357 3.17784 3.20823 3.21909 3.24363 Beta virt. eigenvalues -- 3.25516 3.26875 3.28894 3.30633 3.31222 Beta virt. eigenvalues -- 3.32339 3.33016 3.35144 3.36169 3.38672 Beta virt. eigenvalues -- 3.39796 3.41960 3.43044 3.44034 3.44439 Beta virt. eigenvalues -- 3.45237 3.46651 3.46996 3.48665 3.50111 Beta virt. eigenvalues -- 3.50476 3.51108 3.53575 3.54807 3.55067 Beta virt. eigenvalues -- 3.55962 3.56987 3.58370 3.59334 3.61271 Beta virt. eigenvalues -- 3.61571 3.62472 3.62965 3.63882 3.65257 Beta virt. eigenvalues -- 3.67163 3.67656 3.68416 3.69246 3.69897 Beta virt. eigenvalues -- 3.70766 3.72760 3.73796 3.75258 3.75417 Beta virt. eigenvalues -- 3.77315 3.78209 3.78873 3.79664 3.81289 Beta virt. eigenvalues -- 3.82023 3.83292 3.84393 3.84841 3.86579 Beta virt. eigenvalues -- 3.88027 3.89300 3.91287 3.91456 3.92197 Beta virt. eigenvalues -- 3.92960 3.94702 3.95082 3.96418 3.97556 Beta virt. eigenvalues -- 3.98536 4.00409 4.01170 4.02648 4.03765 Beta virt. eigenvalues -- 4.05119 4.05298 4.06708 4.07443 4.09547 Beta virt. eigenvalues -- 4.10508 4.11434 4.12998 4.14117 4.17261 Beta virt. eigenvalues -- 4.18828 4.19667 4.20593 4.21753 4.22510 Beta virt. eigenvalues -- 4.22687 4.23967 4.24907 4.25012 4.26010 Beta virt. eigenvalues -- 4.27592 4.32411 4.33045 4.33872 4.36630 Beta virt. eigenvalues -- 4.38836 4.39578 4.40662 4.41118 4.43961 Beta virt. eigenvalues -- 4.44011 4.45991 4.48169 4.49392 4.51815 Beta virt. eigenvalues -- 4.53037 4.53959 4.56178 4.56253 4.57553 Beta virt. eigenvalues -- 4.59051 4.59718 4.61122 4.62920 4.64611 Beta virt. eigenvalues -- 4.66018 4.66859 4.67925 4.68390 4.69013 Beta virt. eigenvalues -- 4.70096 4.70452 4.71594 4.75879 4.76898 Beta virt. eigenvalues -- 4.78478 4.80319 4.82428 4.83457 4.83952 Beta virt. eigenvalues -- 4.85311 4.89084 4.89748 4.91809 4.93942 Beta virt. eigenvalues -- 4.94146 4.96567 4.97685 4.98944 5.00654 Beta virt. eigenvalues -- 5.01111 5.01440 5.04034 5.05862 5.07764 Beta virt. eigenvalues -- 5.08872 5.09233 5.11330 5.12976 5.13300 Beta virt. eigenvalues -- 5.14532 5.16023 5.16589 5.18093 5.19155 Beta virt. eigenvalues -- 5.23203 5.23838 5.24649 5.26769 5.27469 Beta virt. eigenvalues -- 5.28984 5.30295 5.31862 5.33780 5.35273 Beta virt. eigenvalues -- 5.38794 5.40007 5.40244 5.42554 5.43968 Beta virt. eigenvalues -- 5.45096 5.47922 5.49137 5.52055 5.53010 Beta virt. eigenvalues -- 5.55245 5.56494 5.59892 5.62729 5.65189 Beta virt. eigenvalues -- 5.66674 5.71990 5.80039 5.81774 5.82693 Beta virt. eigenvalues -- 5.85609 5.87294 5.87917 5.90555 5.92176 Beta virt. eigenvalues -- 5.93812 5.97981 5.99104 6.01546 6.04205 Beta virt. eigenvalues -- 6.06856 6.08595 6.11909 6.21770 6.31851 Beta virt. eigenvalues -- 6.34796 6.37345 6.38229 6.44994 6.53147 Beta virt. eigenvalues -- 6.53883 6.56757 6.61510 6.65001 6.67531 Beta virt. eigenvalues -- 6.68844 6.71582 6.73269 6.76857 6.77429 Beta virt. eigenvalues -- 6.83711 6.88729 6.92214 6.95717 6.98551 Beta virt. eigenvalues -- 7.00636 7.10777 7.14005 7.19126 7.26028 Beta virt. eigenvalues -- 7.38597 7.52726 7.56560 7.73361 7.86869 Beta virt. eigenvalues -- 8.15511 8.37322 15.03680 15.53875 16.11869 Beta virt. eigenvalues -- 16.92934 17.26695 17.78223 18.50134 19.52993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.395219 0.482795 -0.037343 0.016774 -0.119678 -0.024191 2 C 0.482795 6.549317 0.310055 0.509509 -0.492691 -0.019686 3 H -0.037343 0.310055 0.413823 -0.024635 0.057188 -0.012407 4 H 0.016774 0.509509 -0.024635 0.407476 -0.083231 0.007237 5 C -0.119678 -0.492691 0.057188 -0.083231 6.371105 -0.340902 6 C -0.024191 -0.019686 -0.012407 0.007237 -0.340902 6.185223 7 H -0.021048 -0.060399 0.004188 -0.003336 -0.102819 0.485020 8 H 0.001024 0.019506 -0.003206 0.003113 -0.060955 0.504294 9 C -0.016432 -0.074031 -0.007366 0.001909 0.219945 -0.327426 10 H 0.005746 0.007832 -0.008958 0.002419 0.046239 -0.085340 11 C 0.000610 0.013971 0.004067 -0.000565 -0.008129 0.025396 12 H 0.000373 0.001772 -0.000151 0.000128 0.000684 0.000291 13 H 0.000010 -0.000586 0.000321 -0.000143 0.008373 -0.020437 14 H -0.000245 0.001910 0.000504 -0.000149 -0.011067 0.010188 15 C 0.024458 0.011043 -0.017399 -0.031618 -0.592788 -0.065441 16 H 0.000260 -0.016947 -0.004005 0.000123 -0.003081 -0.013984 17 H 0.002998 0.022998 0.001533 -0.002224 -0.063007 -0.047209 18 H -0.002860 -0.038568 0.002031 -0.015081 -0.141171 0.027242 19 O 0.014199 0.074845 -0.003436 0.002076 -0.537795 0.153706 20 O -0.018139 -0.001631 0.006283 -0.003679 -0.064776 -0.033788 21 H 0.003401 0.001701 -0.000806 0.000974 -0.007017 0.018978 7 8 9 10 11 12 1 H -0.021048 0.001024 -0.016432 0.005746 0.000610 0.000373 2 C -0.060399 0.019506 -0.074031 0.007832 0.013971 0.001772 3 H 0.004188 -0.003206 -0.007366 -0.008958 0.004067 -0.000151 4 H -0.003336 0.003113 0.001909 0.002419 -0.000565 0.000128 5 C -0.102819 -0.060955 0.219945 0.046239 -0.008129 0.000684 6 C 0.485020 0.504294 -0.327426 -0.085340 0.025396 0.000291 7 H 0.537114 -0.040796 -0.135928 -0.029942 0.010252 0.000394 8 H -0.040796 0.527696 -0.066140 0.016619 0.002305 -0.000063 9 C -0.135928 -0.066140 6.969971 0.330548 -0.160167 -0.051323 10 H -0.029942 0.016619 0.330548 0.562645 -0.090342 -0.001385 11 C 0.010252 0.002305 -0.160167 -0.090342 5.896600 0.397137 12 H 0.000394 -0.000063 -0.051323 -0.001385 0.397137 0.336431 13 H 0.002107 -0.000180 0.022304 0.003340 0.330042 0.006094 14 H 0.001853 -0.001779 -0.059345 -0.026810 0.477647 0.008996 15 C 0.003180 -0.025255 -0.042272 -0.000885 -0.010031 0.001023 16 H -0.003032 0.005632 0.004091 0.004676 -0.004730 -0.000864 17 H -0.002934 -0.016702 -0.006561 0.000586 0.001206 0.000345 18 H 0.005035 -0.004995 0.001139 -0.002111 0.001226 0.000079 19 O 0.018854 -0.015153 0.001025 -0.000989 0.001198 -0.000691 20 O 0.001015 -0.001777 -0.003462 -0.002570 -0.000998 0.000207 21 H 0.003856 0.002632 -0.006583 -0.000477 -0.001059 0.000030 13 14 15 16 17 18 1 H 0.000010 -0.000245 0.024458 0.000260 0.002998 -0.002860 2 C -0.000586 0.001910 0.011043 -0.016947 0.022998 -0.038568 3 H 0.000321 0.000504 -0.017399 -0.004005 0.001533 0.002031 4 H -0.000143 -0.000149 -0.031618 0.000123 -0.002224 -0.015081 5 C 0.008373 -0.011067 -0.592788 -0.003081 -0.063007 -0.141171 6 C -0.020437 0.010188 -0.065441 -0.013984 -0.047209 0.027242 7 H 0.002107 0.001853 0.003180 -0.003032 -0.002934 0.005035 8 H -0.000180 -0.001779 -0.025255 0.005632 -0.016702 -0.004995 9 C 0.022304 -0.059345 -0.042272 0.004091 -0.006561 0.001139 10 H 0.003340 -0.026810 -0.000885 0.004676 0.000586 -0.002111 11 C 0.330042 0.477647 -0.010031 -0.004730 0.001206 0.001226 12 H 0.006094 0.008996 0.001023 -0.000864 0.000345 0.000079 13 H 0.344895 -0.009727 0.000895 -0.000883 0.001441 -0.000077 14 H -0.009727 0.374503 0.001438 -0.000850 0.000079 0.000254 15 C 0.000895 0.001438 6.647180 0.348245 0.419155 0.495443 16 H -0.000883 -0.000850 0.348245 0.348938 0.000842 -0.027632 17 H 0.001441 0.000079 0.419155 0.000842 0.384537 -0.001575 18 H -0.000077 0.000254 0.495443 -0.027632 -0.001575 0.488481 19 O 0.000136 0.000372 0.026374 -0.006053 0.015995 0.034737 20 O 0.000288 0.000013 0.005048 0.001940 -0.002028 -0.007506 21 H -0.000223 -0.000067 0.004561 0.000618 -0.000394 -0.000898 19 20 21 1 H 0.014199 -0.018139 0.003401 2 C 0.074845 -0.001631 0.001701 3 H -0.003436 0.006283 -0.000806 4 H 0.002076 -0.003679 0.000974 5 C -0.537795 -0.064776 -0.007017 6 C 0.153706 -0.033788 0.018978 7 H 0.018854 0.001015 0.003856 8 H -0.015153 -0.001777 0.002632 9 C 0.001025 -0.003462 -0.006583 10 H -0.000989 -0.002570 -0.000477 11 C 0.001198 -0.000998 -0.001059 12 H -0.000691 0.000207 0.000030 13 H 0.000136 0.000288 -0.000223 14 H 0.000372 0.000013 -0.000067 15 C 0.026374 0.005048 0.004561 16 H -0.006053 0.001940 0.000618 17 H 0.015995 -0.002028 -0.000394 18 H 0.034737 -0.007506 -0.000898 19 O 8.942450 -0.099331 0.006979 20 O -0.099331 8.363850 0.178241 21 H 0.006979 0.178241 0.627675 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001502 0.000638 0.000080 -0.000826 -0.001640 0.000762 2 C 0.000638 0.011553 0.000578 -0.001913 -0.002916 -0.008515 3 H 0.000080 0.000578 -0.000103 -0.001515 -0.001993 -0.002437 4 H -0.000826 -0.001913 -0.001515 0.003490 0.003286 -0.001787 5 C -0.001640 -0.002916 -0.001993 0.003286 0.072281 0.047351 6 C 0.000762 -0.008515 -0.002437 -0.001787 0.047351 -0.114220 7 H -0.000839 -0.003905 -0.002943 0.001488 0.014691 0.009063 8 H 0.000346 0.002140 0.000708 -0.000263 -0.012254 0.017754 9 C -0.000051 0.008477 -0.000440 0.003487 -0.036999 -0.066830 10 H 0.000633 0.004325 0.002976 -0.000411 -0.012600 0.004867 11 C -0.000171 -0.000730 -0.000444 0.000037 -0.002021 0.027839 12 H -0.000016 -0.000344 -0.000231 0.000050 0.001575 0.003386 13 H -0.000018 0.000571 0.000148 0.000008 -0.003663 0.004298 14 H -0.000003 -0.000413 -0.000073 -0.000035 0.001429 -0.000510 15 C 0.000409 0.004611 0.003889 -0.002947 -0.025872 0.004757 16 H 0.000122 0.000571 0.000518 -0.000172 -0.003207 0.000172 17 H 0.000078 -0.000207 0.000181 -0.000392 -0.000751 -0.002762 18 H -0.000136 -0.000441 -0.000690 0.001178 -0.000091 -0.000412 19 O -0.000080 -0.000689 0.000480 -0.001506 -0.006815 -0.000646 20 O 0.000126 0.000179 0.000220 -0.000386 -0.001294 -0.000683 21 H 0.000044 0.000190 0.000034 -0.000012 -0.000083 0.000131 7 8 9 10 11 12 1 H -0.000839 0.000346 -0.000051 0.000633 -0.000171 -0.000016 2 C -0.003905 0.002140 0.008477 0.004325 -0.000730 -0.000344 3 H -0.002943 0.000708 -0.000440 0.002976 -0.000444 -0.000231 4 H 0.001488 -0.000263 0.003487 -0.000411 0.000037 0.000050 5 C 0.014691 -0.012254 -0.036999 -0.012600 -0.002021 0.001575 6 C 0.009063 0.017754 -0.066830 0.004867 0.027839 0.003386 7 H 0.023533 0.007790 0.015980 0.004357 0.000143 -0.000120 8 H 0.007790 0.006085 -0.051999 0.000863 0.006438 0.000792 9 C 0.015980 -0.051999 1.368250 -0.058175 -0.080385 -0.010837 10 H 0.004357 0.000863 -0.058175 -0.079936 0.003890 0.000490 11 C 0.000143 0.006438 -0.080385 0.003890 -0.016490 0.021763 12 H -0.000120 0.000792 -0.010837 0.000490 0.021763 0.033915 13 H 0.000239 0.000050 -0.013438 -0.000712 0.004990 -0.002053 14 H -0.000370 0.000344 0.009422 -0.000411 0.001322 -0.000340 15 C -0.001895 0.000307 -0.010834 -0.000642 0.000809 -0.000530 16 H 0.000200 -0.000094 -0.003937 0.000372 0.000894 0.000084 17 H 0.000110 0.000291 -0.001994 0.000182 0.000416 0.000036 18 H -0.000023 -0.000089 0.004070 -0.000028 -0.000521 -0.000006 19 O -0.002602 0.001723 0.000203 0.000548 0.000302 -0.000022 20 O -0.004074 -0.000093 0.001862 -0.000083 -0.000452 -0.000064 21 H 0.000567 -0.000468 -0.000286 -0.000029 0.000082 0.000002 13 14 15 16 17 18 1 H -0.000018 -0.000003 0.000409 0.000122 0.000078 -0.000136 2 C 0.000571 -0.000413 0.004611 0.000571 -0.000207 -0.000441 3 H 0.000148 -0.000073 0.003889 0.000518 0.000181 -0.000690 4 H 0.000008 -0.000035 -0.002947 -0.000172 -0.000392 0.001178 5 C -0.003663 0.001429 -0.025872 -0.003207 -0.000751 -0.000091 6 C 0.004298 -0.000510 0.004757 0.000172 -0.002762 -0.000412 7 H 0.000239 -0.000370 -0.001895 0.000200 0.000110 -0.000023 8 H 0.000050 0.000344 0.000307 -0.000094 0.000291 -0.000089 9 C -0.013438 0.009422 -0.010834 -0.003937 -0.001994 0.004070 10 H -0.000712 -0.000411 -0.000642 0.000372 0.000182 -0.000028 11 C 0.004990 0.001322 0.000809 0.000894 0.000416 -0.000521 12 H -0.002053 -0.000340 -0.000530 0.000084 0.000036 -0.000006 13 H 0.018134 0.001638 0.001639 0.000087 -0.000083 -0.000027 14 H 0.001638 0.001578 -0.000047 -0.000049 -0.000037 -0.000024 15 C 0.001639 -0.000047 0.027158 0.002700 -0.000488 -0.001706 16 H 0.000087 -0.000049 0.002700 -0.001908 0.000147 0.000310 17 H -0.000083 -0.000037 -0.000488 0.000147 0.005231 -0.002203 18 H -0.000027 -0.000024 -0.001706 0.000310 -0.002203 0.003131 19 O 0.000031 -0.000034 0.004233 0.000175 -0.000179 -0.001293 20 O -0.000025 0.000009 0.000763 0.000095 0.000023 -0.000013 21 H 0.000011 0.000003 -0.000049 -0.000014 0.000024 0.000017 19 20 21 1 H -0.000080 0.000126 0.000044 2 C -0.000689 0.000179 0.000190 3 H 0.000480 0.000220 0.000034 4 H -0.001506 -0.000386 -0.000012 5 C -0.006815 -0.001294 -0.000083 6 C -0.000646 -0.000683 0.000131 7 H -0.002602 -0.004074 0.000567 8 H 0.001723 -0.000093 -0.000468 9 C 0.000203 0.001862 -0.000286 10 H 0.000548 -0.000083 -0.000029 11 C 0.000302 -0.000452 0.000082 12 H -0.000022 -0.000064 0.000002 13 H 0.000031 -0.000025 0.000011 14 H -0.000034 0.000009 0.000003 15 C 0.004233 0.000763 -0.000049 16 H 0.000175 0.000095 -0.000014 17 H -0.000179 0.000023 0.000024 18 H -0.001293 -0.000013 0.000017 19 O 0.011338 -0.001012 0.000184 20 O -0.001012 0.005638 0.000382 21 H 0.000184 0.000382 -0.000909 Mulliken charges and spin densities: 1 2 1 H 0.292068 0.000960 2 C -1.302719 0.013760 3 H 0.319719 -0.001054 4 H 0.212925 0.000858 5 C 1.925574 0.028415 6 C -0.426765 -0.078421 7 H 0.327366 0.061390 8 H 0.154178 -0.019629 9 C -0.593895 1.075547 10 H 0.269160 -0.129524 11 C -0.885638 -0.032290 12 H 0.300492 0.047531 13 H 0.312009 0.011826 14 H 0.232282 0.013400 15 C -1.202355 0.006263 16 H 0.366694 -0.002933 17 H 0.290917 -0.002380 18 H 0.186807 0.001003 19 O -0.629498 0.004340 20 O -0.317200 0.001118 21 H 0.167876 -0.000180 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.478006 0.014523 5 C 1.925574 0.028415 6 C 0.054779 -0.036660 9 C -0.324735 0.946023 11 C -0.040855 0.040467 15 C -0.357936 0.001953 19 O -0.629498 0.004340 20 O -0.149324 0.000938 Electronic spatial extent (au): = 1221.7950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5424 Y= -0.4945 Z= -0.3534 Tot= 1.6579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.2871 YY= -47.7971 ZZ= -50.1504 XY= -1.8348 XZ= -0.8210 YZ= 2.4071 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5423 YY= 2.9478 ZZ= 0.5945 XY= -1.8348 XZ= -0.8210 YZ= 2.4071 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7106 YYY= -11.8443 ZZZ= -4.0479 XYY= 15.3832 XXY= -5.4833 XXZ= -3.4044 XZZ= 5.8478 YZZ= -4.2959 YYZ= -6.7699 XYZ= 5.4379 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1036.6383 YYYY= -317.9662 ZZZZ= -258.0001 XXXY= -23.6591 XXXZ= -21.1604 YYYX= -29.1241 YYYZ= 11.8798 ZZZX= -9.1187 ZZZY= 1.4462 XXYY= -205.5586 XXZZ= -207.8799 YYZZ= -95.4418 XXYZ= 18.4725 YYXZ= -11.7754 ZZXY= -11.8088 N-N= 4.074969965637D+02 E-N=-1.717431833628D+03 KE= 3.841617509738D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00018 0.80716 0.28801 0.26924 2 C(13) -0.00111 -1.24504 -0.44426 -0.41530 3 H(1) 0.00013 0.56440 0.20139 0.18827 4 H(1) -0.00006 -0.27757 -0.09904 -0.09259 5 C(13) 0.04713 52.98710 18.90711 17.67459 6 C(13) -0.02791 -31.37297 -11.19465 -10.46490 7 H(1) 0.01700 76.00113 27.11909 25.35125 8 H(1) 0.00109 4.87529 1.73962 1.62622 9 C(13) 0.03437 38.63840 13.78714 12.88838 10 H(1) -0.01330 -59.46784 -21.21960 -19.83634 11 C(13) -0.02825 -31.75571 -11.33123 -10.59256 12 H(1) 0.02820 126.02829 44.97002 42.03851 13 H(1) 0.01383 61.82098 22.05926 20.62126 14 H(1) 0.00276 12.35800 4.40964 4.12218 15 C(13) -0.00130 -1.45686 -0.51984 -0.48596 16 H(1) 0.00018 0.82126 0.29304 0.27394 17 H(1) 0.00023 1.02395 0.36537 0.34155 18 H(1) -0.00011 -0.48962 -0.17471 -0.16332 19 O(17) 0.00022 -0.13198 -0.04709 -0.04402 20 O(17) 0.00055 -0.33591 -0.11986 -0.11205 21 H(1) -0.00006 -0.27093 -0.09668 -0.09037 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003793 -0.003056 -0.000737 2 Atom 0.006445 -0.004269 -0.002176 3 Atom 0.003869 -0.003093 -0.000775 4 Atom 0.002581 -0.001100 -0.001480 5 Atom 0.025807 0.010327 -0.036134 6 Atom 0.006269 0.003186 -0.009456 7 Atom 0.008865 -0.001978 -0.006887 8 Atom -0.000606 -0.005767 0.006373 9 Atom -0.519961 1.073543 -0.553582 10 Atom -0.071592 0.000138 0.071454 11 Atom 0.002781 0.004355 -0.007137 12 Atom 0.005404 -0.003877 -0.001526 13 Atom -0.000939 -0.007147 0.008087 14 Atom 0.015206 -0.006549 -0.008657 15 Atom 0.005135 0.000253 -0.005388 16 Atom -0.002230 0.007476 -0.005246 17 Atom -0.000722 -0.001331 0.002053 18 Atom 0.000930 0.001329 -0.002260 19 Atom 0.033014 -0.015587 -0.017426 20 Atom 0.003721 0.003942 -0.007664 21 Atom 0.001721 -0.000957 -0.000763 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000191 0.003962 -0.000053 2 Atom 0.001276 0.000469 0.003667 3 Atom 0.005274 0.006754 0.005065 4 Atom 0.002455 0.001464 0.001096 5 Atom 0.050952 0.003124 0.004528 6 Atom -0.007357 -0.009191 0.000230 7 Atom -0.011205 -0.003003 0.000605 8 Atom -0.003531 -0.011522 0.003670 9 Atom 0.257296 -0.006451 -0.036321 10 Atom 0.012671 -0.007278 0.000427 11 Atom 0.003197 0.011579 -0.000951 12 Atom 0.005947 0.010605 0.005483 13 Atom -0.004383 0.010147 -0.005666 14 Atom -0.004565 0.002475 -0.001532 15 Atom -0.000099 -0.007032 -0.001592 16 Atom 0.006934 -0.004376 -0.006435 17 Atom 0.002094 -0.002925 -0.003527 18 Atom 0.002955 -0.001394 -0.001415 19 Atom 0.015441 0.003084 -0.000556 20 Atom 0.013001 -0.006398 -0.005510 21 Atom -0.001318 -0.001545 0.000903 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0032 -1.701 -0.607 -0.567 -0.3502 0.7341 0.5818 1 H(1) Bbb -0.0029 -1.550 -0.553 -0.517 0.3594 0.6789 -0.6403 Bcc 0.0061 3.251 1.160 1.085 0.8650 0.0151 0.5016 Baa -0.0071 -0.950 -0.339 -0.317 -0.0550 0.8020 -0.5948 2 C(13) Bbb 0.0004 0.051 0.018 0.017 -0.1829 0.5775 0.7956 Bcc 0.0067 0.899 0.321 0.300 0.9816 0.1526 0.1149 Baa -0.0071 -3.806 -1.358 -1.269 0.0217 0.7705 -0.6370 3 H(1) Bbb -0.0050 -2.671 -0.953 -0.891 0.6941 -0.4702 -0.5451 Bcc 0.0121 6.477 2.311 2.160 0.7195 0.4304 0.5451 Baa -0.0025 -1.348 -0.481 -0.450 -0.2474 0.8212 -0.5143 4 H(1) Bbb -0.0018 -0.981 -0.350 -0.327 -0.4686 0.3631 0.8053 Bcc 0.0044 2.329 0.831 0.777 0.8481 0.4402 0.2950 Baa -0.0370 -4.960 -1.770 -1.654 0.2069 -0.3118 0.9273 5 C(13) Bbb -0.0329 -4.416 -1.576 -1.473 -0.6198 0.6916 0.3708 Bcc 0.0699 9.376 3.346 3.127 0.7570 0.6515 0.0501 Baa -0.0142 -1.908 -0.681 -0.636 0.4560 0.1812 0.8713 6 C(13) Bbb -0.0004 -0.054 -0.019 -0.018 0.3961 0.8354 -0.3810 Bcc 0.0146 1.962 0.700 0.655 0.7970 -0.5188 -0.3092 Baa -0.0095 -5.076 -1.811 -1.693 0.5208 0.7403 0.4250 7 H(1) Bbb -0.0067 -3.593 -1.282 -1.198 -0.1310 -0.4227 0.8968 Bcc 0.0162 8.669 3.093 2.892 0.8436 -0.5227 -0.1232 Baa -0.0093 -4.974 -1.775 -1.659 0.8075 0.2503 0.5342 8 H(1) Bbb -0.0068 -3.611 -1.288 -1.204 -0.0746 0.9416 -0.3284 Bcc 0.0161 8.585 3.063 2.864 -0.5852 0.2253 0.7790 Baa -0.5606 -75.222 -26.841 -25.091 0.9815 -0.1520 0.1165 9 C(13) Bbb -0.5543 -74.383 -26.542 -24.812 -0.1117 0.0398 0.9929 Bcc 1.1149 149.605 53.383 49.903 0.1555 0.9876 -0.0221 Baa -0.0741 -39.550 -14.112 -13.192 0.9845 -0.1683 0.0497 10 H(1) Bbb 0.0023 1.228 0.438 0.410 0.1679 0.9857 0.0116 Bcc 0.0718 38.322 13.674 12.783 -0.0510 -0.0031 0.9987 Baa -0.0151 -2.028 -0.724 -0.676 -0.5550 0.1313 0.8214 11 C(13) Bbb 0.0040 0.535 0.191 0.178 -0.1915 0.9408 -0.2797 Bcc 0.0111 1.493 0.533 0.498 0.8095 0.3125 0.4970 Baa -0.0095 -5.089 -1.816 -1.697 -0.4617 -0.3173 0.8284 12 H(1) Bbb -0.0068 -3.608 -1.287 -1.204 -0.4834 0.8730 0.0650 Bcc 0.0163 8.697 3.103 2.901 0.7438 0.3704 0.5564 Baa -0.0094 -5.038 -1.798 -1.680 0.3858 0.9196 0.0740 13 H(1) Bbb -0.0074 -3.930 -1.402 -1.311 0.7567 -0.2695 -0.5957 Bcc 0.0168 8.968 3.200 2.991 0.5279 -0.2858 0.7998 Baa -0.0095 -5.049 -1.802 -1.684 -0.0038 0.4606 0.8876 14 H(1) Bbb -0.0070 -3.714 -1.325 -1.239 0.2281 0.8646 -0.4477 Bcc 0.0164 8.762 3.127 2.923 0.9736 -0.2007 0.1083 Baa -0.0091 -1.226 -0.438 -0.409 0.4375 0.1547 0.8858 15 C(13) Bbb 0.0004 0.058 0.021 0.020 -0.1361 0.9851 -0.1049 Bcc 0.0087 1.168 0.417 0.390 0.8889 0.0747 -0.4520 Baa -0.0086 -4.580 -1.634 -1.528 0.4228 0.1738 0.8894 16 H(1) Bbb -0.0056 -2.980 -1.063 -0.994 0.7901 -0.5514 -0.2679 Bcc 0.0142 7.561 2.698 2.522 0.4438 0.8159 -0.3705 Baa -0.0036 -1.915 -0.683 -0.639 -0.1720 0.8729 0.4566 17 H(1) Bbb -0.0026 -1.367 -0.488 -0.456 0.8694 -0.0835 0.4871 Bcc 0.0062 3.282 1.171 1.095 -0.4633 -0.4807 0.7445 Baa -0.0028 -1.511 -0.539 -0.504 0.2246 0.1670 0.9600 18 H(1) Bbb -0.0018 -0.976 -0.348 -0.326 0.7187 -0.6936 -0.0475 Bcc 0.0047 2.487 0.887 0.830 0.6580 0.7007 -0.2759 Baa -0.0207 1.498 0.534 0.500 -0.2739 0.8717 0.4063 19 O(17) Bbb -0.0169 1.226 0.438 0.409 0.0684 -0.4037 0.9123 Bcc 0.0376 -2.724 -0.972 -0.909 0.9593 0.2777 0.0509 Baa -0.0106 0.765 0.273 0.255 0.4820 -0.1014 0.8703 20 O(17) Bbb -0.0089 0.643 0.229 0.214 -0.5558 0.7324 0.3932 Bcc 0.0194 -1.407 -0.502 -0.469 0.6773 0.6733 -0.2967 Baa -0.0018 -0.945 -0.337 -0.315 -0.0420 0.7111 -0.7018 21 H(1) Bbb -0.0013 -0.699 -0.249 -0.233 0.5547 0.6008 0.5756 Bcc 0.0031 1.643 0.586 0.548 0.8310 -0.3652 -0.4197 --------------------------------------------------------------------------------- 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 -0.001439366 0.002702528 -0.002263157 2 6 -0.000483069 -0.000213337 -0.000959679 3 1 0.002437687 -0.001458285 -0.002239979 4 1 -0.002914985 -0.002490773 -0.000726118 5 6 0.003256246 -0.001257389 -0.002580711 6 6 0.000587970 0.000823839 -0.000337133 7 1 -0.001566196 0.003338745 -0.001128938 8 1 0.000451973 0.001063546 0.003620873 9 6 0.000369722 -0.000262438 -0.000983706 10 1 0.000523911 0.000371259 -0.003927088 11 6 0.000385007 0.000077467 -0.000123748 12 1 0.002117488 0.003610521 0.001790352 13 1 0.000450012 -0.002166521 0.003338372 14 1 0.003463726 -0.001588621 -0.001978594 15 6 -0.000344535 -0.001044797 0.000887754 16 1 0.002836499 -0.001756544 -0.001030330 17 1 0.000577701 0.000002185 0.003823680 18 1 -0.002509361 -0.002957583 0.000227181 19 8 -0.000081537 -0.010974173 0.011560956 20 8 -0.007341670 0.006523974 -0.016079438 21 1 -0.000777225 0.007656399 0.009109451 ------------------------------------------------------------------- Cartesian Forces: Max 0.016079438 RMS 0.003906136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017725104 RMS 0.003278231 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 0.00339 0.00354 0.00467 0.00808 Eigenvalues --- 0.00838 0.00858 0.01000 0.03840 0.03918 Eigenvalues --- 0.05458 0.05546 0.05560 0.05665 0.05691 Eigenvalues --- 0.05772 0.07053 0.07135 0.07145 0.09723 Eigenvalues --- 0.13123 0.15832 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16097 0.16798 0.22028 Eigenvalues --- 0.22028 0.25000 0.27093 0.29218 0.29320 Eigenvalues --- 0.32717 0.32959 0.33047 0.33627 0.33645 Eigenvalues --- 0.33776 0.34130 0.34168 0.34201 0.34212 Eigenvalues --- 0.34233 0.34246 0.34344 0.35042 0.36648 Eigenvalues --- 0.37949 0.52667 RFO step: Lambda=-3.32319319D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05018968 RMS(Int)= 0.00200395 Iteration 2 RMS(Cart)= 0.00184492 RMS(Int)= 0.00002657 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00002647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06754 -0.00374 0.00000 -0.01080 -0.01080 2.05674 R2 2.06973 -0.00356 0.00000 -0.01030 -0.01030 2.05944 R3 2.06992 -0.00386 0.00000 -0.01117 -0.01117 2.05875 R4 2.89340 -0.00674 0.00000 -0.02275 -0.02275 2.87065 R5 2.94166 -0.00850 0.00000 -0.03098 -0.03098 2.91067 R6 2.89551 -0.00684 0.00000 -0.02315 -0.02315 2.87236 R7 2.74440 -0.00991 0.00000 -0.02588 -0.02588 2.71851 R8 2.07964 -0.00383 0.00000 -0.01129 -0.01129 2.06836 R9 2.07710 -0.00378 0.00000 -0.01108 -0.01108 2.06602 R10 2.82852 -0.00723 0.00000 -0.02188 -0.02188 2.80664 R11 2.05607 -0.00395 0.00000 -0.01118 -0.01118 2.04489 R12 2.82423 -0.00703 0.00000 -0.02112 -0.02112 2.80311 R13 2.08968 -0.00448 0.00000 -0.01342 -0.01342 2.07627 R14 2.07934 -0.00389 0.00000 -0.01146 -0.01146 2.06788 R15 2.07112 -0.00427 0.00000 -0.01238 -0.01238 2.05873 R16 2.06939 -0.00344 0.00000 -0.00995 -0.00995 2.05944 R17 2.07048 -0.00379 0.00000 -0.01099 -0.01099 2.05949 R18 2.06917 -0.00384 0.00000 -0.01110 -0.01110 2.05806 R19 2.76381 -0.01773 0.00000 -0.04793 -0.04793 2.71588 R20 1.83966 -0.01190 0.00000 -0.02245 -0.02245 1.81721 A1 1.89412 0.00060 0.00000 0.00258 0.00257 1.89669 A2 1.89117 0.00073 0.00000 0.00556 0.00556 1.89673 A3 1.93873 -0.00065 0.00000 -0.00400 -0.00401 1.93472 A4 1.89330 0.00063 0.00000 0.00385 0.00384 1.89714 A5 1.92446 -0.00072 0.00000 -0.00496 -0.00497 1.91949 A6 1.92103 -0.00052 0.00000 -0.00260 -0.00260 1.91842 A7 1.96478 -0.00015 0.00000 -0.00550 -0.00554 1.95924 A8 1.94526 0.00012 0.00000 -0.00118 -0.00126 1.94400 A9 1.91970 0.00017 0.00000 0.00594 0.00593 1.92563 A10 1.94627 -0.00061 0.00000 -0.00788 -0.00792 1.93835 A11 1.90695 -0.00004 0.00000 0.00114 0.00117 1.90813 A12 1.77103 0.00058 0.00000 0.00929 0.00929 1.78032 A13 1.85941 0.00131 0.00000 0.00661 0.00662 1.86602 A14 1.87111 0.00086 0.00000 0.00043 0.00037 1.87148 A15 2.01671 -0.00397 0.00000 -0.01994 -0.01997 1.99674 A16 1.86899 -0.00023 0.00000 0.00711 0.00707 1.87607 A17 1.92151 0.00107 0.00000 0.00517 0.00518 1.92669 A18 1.91956 0.00116 0.00000 0.00247 0.00238 1.92194 A19 2.06783 0.00066 0.00000 0.00384 0.00373 2.07157 A20 2.13370 -0.00185 0.00000 -0.00740 -0.00751 2.12618 A21 2.07118 0.00122 0.00000 0.00730 0.00719 2.07837 A22 1.95512 -0.00086 0.00000 -0.00543 -0.00545 1.94967 A23 1.95124 -0.00109 0.00000 -0.00713 -0.00714 1.94410 A24 1.95316 -0.00017 0.00000 -0.00044 -0.00044 1.95271 A25 1.84852 0.00084 0.00000 0.00404 0.00401 1.85253 A26 1.86587 0.00071 0.00000 0.00518 0.00518 1.87104 A27 1.88422 0.00074 0.00000 0.00483 0.00482 1.88905 A28 1.91109 -0.00063 0.00000 -0.00443 -0.00444 1.90665 A29 1.93652 -0.00079 0.00000 -0.00481 -0.00482 1.93171 A30 1.93178 -0.00047 0.00000 -0.00233 -0.00234 1.92945 A31 1.89353 0.00060 0.00000 0.00255 0.00254 1.89607 A32 1.89679 0.00056 0.00000 0.00344 0.00344 1.90023 A33 1.89325 0.00079 0.00000 0.00592 0.00592 1.89917 A34 1.91014 -0.00309 0.00000 -0.01218 -0.01218 1.89795 A35 1.74014 -0.00072 0.00000 -0.00442 -0.00442 1.73573 D1 0.97221 0.00014 0.00000 0.00102 0.00103 0.97323 D2 -3.10902 -0.00069 0.00000 -0.01484 -0.01484 -3.12385 D3 -1.15880 0.00017 0.00000 -0.00091 -0.00090 -1.15971 D4 -1.12831 0.00030 0.00000 0.00369 0.00368 -1.12463 D5 1.07365 -0.00053 0.00000 -0.01218 -0.01218 1.06147 D6 3.02387 0.00033 0.00000 0.00175 0.00175 3.02562 D7 3.06676 0.00030 0.00000 0.00369 0.00369 3.07045 D8 -1.01446 -0.00053 0.00000 -0.01217 -0.01217 -1.02663 D9 0.93575 0.00033 0.00000 0.00176 0.00176 0.93751 D10 -1.08282 0.00020 0.00000 0.00665 0.00667 -1.07615 D11 -3.07912 -0.00056 0.00000 -0.00483 -0.00480 -3.08392 D12 1.05741 -0.00004 0.00000 0.00518 0.00518 1.06259 D13 2.99894 0.00064 0.00000 0.01891 0.01890 3.01784 D14 1.00265 -0.00012 0.00000 0.00743 0.00743 1.01007 D15 -1.14401 0.00040 0.00000 0.01744 0.01741 -1.12660 D16 1.05537 0.00029 0.00000 0.01132 0.01133 1.06670 D17 -0.94092 -0.00047 0.00000 -0.00016 -0.00015 -0.94107 D18 -3.08758 0.00005 0.00000 0.00985 0.00983 -3.07775 D19 -1.12611 0.00032 0.00000 0.00679 0.00679 -1.11932 D20 3.06744 0.00048 0.00000 0.00948 0.00948 3.07691 D21 0.96460 0.00032 0.00000 0.00677 0.00677 0.97137 D22 1.08600 -0.00026 0.00000 -0.00764 -0.00762 1.07837 D23 -1.00364 -0.00010 0.00000 -0.00494 -0.00494 -1.00858 D24 -3.10648 -0.00026 0.00000 -0.00766 -0.00765 -3.11412 D25 3.11439 -0.00024 0.00000 -0.00463 -0.00464 3.10975 D26 1.02475 -0.00008 0.00000 -0.00194 -0.00195 1.02279 D27 -1.07809 -0.00024 0.00000 -0.00465 -0.00466 -1.08275 D28 1.00869 -0.00018 0.00000 -0.00074 -0.00075 1.00794 D29 -1.15627 -0.00008 0.00000 0.00144 0.00144 -1.15482 D30 3.06990 0.00034 0.00000 0.00527 0.00528 3.07518 D31 -1.26620 -0.00016 0.00000 -0.00269 -0.00269 -1.26889 D32 2.03259 -0.00051 0.00000 -0.03126 -0.03124 2.00135 D33 0.84071 -0.00042 0.00000 -0.00415 -0.00417 0.83654 D34 -2.14369 -0.00077 0.00000 -0.03272 -0.03272 -2.17641 D35 2.89617 0.00065 0.00000 0.00916 0.00915 2.90532 D36 -0.08823 0.00029 0.00000 -0.01941 -0.01940 -0.10763 D37 1.25345 0.00000 0.00000 0.01205 0.01208 1.26552 D38 -0.81830 0.00026 0.00000 0.01543 0.01544 -0.80286 D39 -2.93448 0.00019 0.00000 0.01460 0.01461 -2.91987 D40 -1.73066 -0.00030 0.00000 -0.01627 -0.01628 -1.74694 D41 2.48078 -0.00005 0.00000 -0.01289 -0.01291 2.46786 D42 0.36460 -0.00011 0.00000 -0.01373 -0.01374 0.35086 D43 2.14936 -0.00123 0.00000 -0.15334 -0.15334 1.99602 Item Value Threshold Converged? Maximum Force 0.017725 0.000450 NO RMS Force 0.003278 0.000300 NO Maximum Displacement 0.263631 0.001800 NO RMS Displacement 0.050298 0.001200 NO Predicted change in Energy=-1.725407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.205299 -0.226941 1.964713 2 6 0 0.871599 0.671507 1.448956 3 1 0 -0.000813 1.068054 1.967923 4 1 0 1.668711 1.413065 1.488883 5 6 0 0.520872 0.366093 0.002814 6 6 0 -0.532376 -0.751196 -0.118585 7 1 0 -0.093333 -1.651940 0.321746 8 1 0 -0.678249 -0.944224 -1.184770 9 6 0 -1.833392 -0.440877 0.527097 10 1 0 -1.891257 -0.445317 1.607651 11 6 0 -3.080384 -0.285627 -0.261078 12 1 0 -3.445118 -1.250699 -0.638939 13 1 0 -2.920402 0.344822 -1.141063 14 1 0 -3.883006 0.152731 0.330960 15 6 0 0.076747 1.617997 -0.736008 16 1 0 -0.845001 1.990535 -0.289602 17 1 0 -0.109170 1.398885 -1.787277 18 1 0 0.839240 2.392659 -0.668195 19 8 0 1.700865 -0.010395 -0.728876 20 8 0 2.298911 -1.148607 -0.086769 21 1 0 2.174040 -1.804162 -0.779141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088380 0.000000 3 H 1.769669 1.089807 0.000000 4 H 1.769402 1.089445 1.770825 0.000000 5 C 2.160828 1.519083 2.150943 2.149904 0.000000 6 C 2.763058 2.540160 2.818820 3.480340 1.540261 7 H 2.533063 2.756828 3.180695 3.723071 2.133406 8 H 3.739184 3.456751 3.801007 4.267723 2.136628 9 C 3.368405 3.066626 2.776904 4.077604 2.543350 10 H 3.124714 2.984267 2.448237 4.017594 3.008696 11 C 4.829562 4.411178 4.035425 5.338710 3.669253 12 H 5.427104 5.166065 4.902609 6.146097 4.330697 13 H 5.195591 4.603715 4.325836 5.396084 3.626468 14 H 5.357625 4.911752 4.311483 5.809543 4.421237 15 C 3.459959 2.510318 2.760379 2.743445 1.519989 16 H 3.768669 2.776533 2.580706 3.132927 2.142412 17 H 4.295180 3.458929 3.771302 3.727505 2.160564 18 H 3.732091 2.728687 3.067471 2.510102 2.158374 19 O 2.747344 2.428090 3.366226 2.635475 1.438575 20 O 2.500807 2.776416 3.797904 3.072783 2.337470 21 H 3.309807 3.576270 4.530559 3.968606 2.838032 6 7 8 9 10 6 C 0.000000 7 H 1.094527 0.000000 8 H 1.093293 1.764250 0.000000 9 C 1.485209 2.129941 2.125606 0.000000 10 H 2.218109 2.518337 3.085111 1.082111 0.000000 11 C 2.594109 3.336010 2.656540 1.483344 2.220737 12 H 3.000722 3.509754 2.836797 2.147816 2.847858 13 H 2.819465 3.757551 2.586658 2.140484 3.039554 14 H 3.499413 4.197444 3.710958 2.142838 2.440218 15 C 2.522958 3.440967 2.708575 3.079452 3.690940 16 H 2.764792 3.769135 3.072775 2.748760 3.259999 17 H 2.754357 3.708876 2.485362 3.422571 4.254697 18 H 3.473791 4.267136 3.701947 4.074384 4.548537 19 O 2.430762 2.649079 2.596163 3.775414 4.307186 20 O 2.859220 2.478520 3.179758 4.237174 4.574187 21 H 2.978214 2.525095 3.006590 4.429934 4.906106 11 12 13 14 15 11 C 0.000000 12 H 1.098714 0.000000 13 H 1.094273 1.753037 0.000000 14 H 1.089435 1.761268 1.769281 0.000000 15 C 3.717098 4.543387 3.281455 4.354890 0.000000 16 H 3.190402 4.169921 2.782202 3.604455 1.089808 17 H 3.740986 4.412201 3.071102 4.503517 1.089836 18 H 4.764704 5.624111 4.307220 5.321202 1.089080 19 O 4.811956 5.294108 4.653191 5.685901 2.299885 20 O 5.450865 5.771411 5.530199 6.331199 3.607440 21 H 5.493934 5.648089 5.540980 6.461390 4.013934 16 17 18 19 20 16 H 0.000000 17 H 1.770460 0.000000 18 H 1.772485 1.771839 0.000000 19 O 3.267739 2.526363 2.553575 0.000000 20 O 4.447420 3.896190 3.874179 1.437180 0.000000 21 H 4.873806 4.060652 4.405372 1.855807 0.961625 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 1.205896 -0.229479 1.965340 2 6 0 0.867525 0.668599 1.451988 3 1 0 -0.006194 1.059905 1.972731 4 1 0 1.661235 1.413746 1.492838 5 6 0 0.516769 0.364896 0.005493 6 6 0 -0.531416 -0.756977 -0.117442 7 1 0 -0.087768 -1.656690 0.320375 8 1 0 -0.677460 -0.948223 -1.183925 9 6 0 -1.833208 -0.454175 0.530241 10 1 0 -1.889971 -0.461371 1.610839 11 6 0 -3.081693 -0.302887 -0.256339 12 1 0 -3.442333 -1.268765 -0.636066 13 1 0 -2.925512 0.330321 -1.135024 14 1 0 -3.885743 0.130384 0.337503 15 6 0 0.066115 1.616427 -0.729998 16 1 0 -0.856900 1.983663 -0.281822 17 1 0 -0.119837 1.398878 -1.781586 18 1 0 0.825081 2.394454 -0.661152 19 8 0 1.697760 -0.004437 -0.728231 20 8 0 2.301711 -1.141343 -0.089345 21 1 0 2.179183 -1.795873 -0.783103 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1940994 1.2161169 1.1380557 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.3896700413 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.3761928397 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.14D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002210 -0.001020 -0.004030 Ang= -0.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 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) = -386.794928083 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000059063 0.000244132 0.000209023 2 6 0.000081330 0.000260659 0.000967289 3 1 0.000368112 0.000119808 0.000018775 4 1 -0.000002113 0.000014578 0.000212415 5 6 0.001570079 0.001464625 -0.002778236 6 6 -0.000281471 -0.000723858 -0.000104808 7 1 -0.000532941 -0.000047825 0.000211337 8 1 -0.000245045 -0.000357902 -0.000067837 9 6 -0.000811283 -0.001046924 0.000599112 10 1 0.000117631 0.000047454 -0.000121759 11 6 -0.000399605 0.000490653 0.000092602 12 1 0.000008035 0.000069792 -0.000103582 13 1 0.000009030 0.000026783 -0.000080539 14 1 -0.000140827 -0.000048495 -0.000231599 15 6 -0.000954597 0.000699095 0.000321503 16 1 0.000137079 0.000313226 -0.000265171 17 1 -0.000026372 0.000160657 -0.000105504 18 1 -0.000099220 0.000103706 -0.000116054 19 8 0.001156506 -0.003445957 0.006241727 20 8 -0.001227319 0.003404430 -0.006626821 21 1 0.001332056 -0.001748636 0.001728127 ------------------------------------------------------------------- Cartesian Forces: Max 0.006626821 RMS 0.001470312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007276673 RMS 0.001055233 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= -1.62D-03 DEPred=-1.73D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 5.0454D-01 5.8919D-01 Trust test= 9.40D-01 RLast= 1.96D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00340 0.00354 0.00491 0.00802 Eigenvalues --- 0.00838 0.00843 0.01000 0.03945 0.03979 Eigenvalues --- 0.05493 0.05582 0.05603 0.05703 0.05738 Eigenvalues --- 0.05755 0.07069 0.07082 0.07208 0.09542 Eigenvalues --- 0.12992 0.15413 0.15887 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16063 0.16302 0.16713 0.21836 Eigenvalues --- 0.22063 0.23892 0.27705 0.29267 0.30226 Eigenvalues --- 0.32752 0.32981 0.33258 0.33633 0.33715 Eigenvalues --- 0.33842 0.34143 0.34169 0.34198 0.34224 Eigenvalues --- 0.34240 0.34322 0.34725 0.35067 0.36136 Eigenvalues --- 0.40322 0.52750 RFO step: Lambda=-5.16807896D-04 EMin= 2.29216662D-03 Quartic linear search produced a step of -0.04110. Iteration 1 RMS(Cart)= 0.03346242 RMS(Int)= 0.00034545 Iteration 2 RMS(Cart)= 0.00061454 RMS(Int)= 0.00001473 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05674 -0.00012 0.00044 -0.00241 -0.00197 2.05477 R2 2.05944 -0.00024 0.00042 -0.00266 -0.00223 2.05720 R3 2.05875 0.00002 0.00046 -0.00210 -0.00164 2.05711 R4 2.87065 0.00156 0.00093 0.00070 0.00163 2.87228 R5 2.91067 0.00270 0.00127 0.00355 0.00482 2.91550 R6 2.87236 0.00141 0.00095 0.00016 0.00111 2.87347 R7 2.71851 0.00082 0.00106 -0.00290 -0.00184 2.71667 R8 2.06836 -0.00009 0.00046 -0.00242 -0.00196 2.06640 R9 2.06602 0.00016 0.00046 -0.00167 -0.00122 2.06481 R10 2.80664 0.00104 0.00090 -0.00118 -0.00028 2.80636 R11 2.04489 -0.00013 0.00046 -0.00250 -0.00204 2.04286 R12 2.80311 0.00067 0.00087 -0.00213 -0.00126 2.80185 R13 2.07627 -0.00003 0.00055 -0.00266 -0.00211 2.07416 R14 2.06788 0.00008 0.00047 -0.00198 -0.00151 2.06637 R15 2.05873 -0.00004 0.00051 -0.00250 -0.00199 2.05675 R16 2.05944 -0.00012 0.00041 -0.00224 -0.00183 2.05761 R17 2.05949 0.00007 0.00045 -0.00191 -0.00145 2.05804 R18 2.05806 0.00000 0.00046 -0.00214 -0.00169 2.05638 R19 2.71588 -0.00346 0.00197 -0.01824 -0.01627 2.69961 R20 1.81721 -0.00023 0.00092 -0.00472 -0.00380 1.81341 A1 1.89669 -0.00023 -0.00011 -0.00038 -0.00049 1.89620 A2 1.89673 -0.00024 -0.00023 -0.00008 -0.00031 1.89642 A3 1.93472 0.00037 0.00016 0.00181 0.00198 1.93670 A4 1.89714 -0.00028 -0.00016 -0.00173 -0.00189 1.89525 A5 1.91949 0.00020 0.00020 0.00007 0.00028 1.91976 A6 1.91842 0.00017 0.00011 0.00023 0.00034 1.91877 A7 1.95924 0.00031 0.00023 0.00028 0.00048 1.95973 A8 1.94400 -0.00026 0.00005 -0.00450 -0.00445 1.93955 A9 1.92563 -0.00017 -0.00024 0.00145 0.00120 1.92683 A10 1.93835 -0.00029 0.00033 -0.00460 -0.00428 1.93407 A11 1.90813 0.00023 -0.00005 0.00493 0.00488 1.91301 A12 1.78032 0.00017 -0.00038 0.00289 0.00252 1.78284 A13 1.86602 0.00025 -0.00027 0.00562 0.00535 1.87137 A14 1.87148 -0.00012 -0.00002 0.00012 0.00011 1.87159 A15 1.99674 0.00087 0.00082 0.00035 0.00117 1.99791 A16 1.87607 0.00005 -0.00029 0.00029 -0.00001 1.87605 A17 1.92669 -0.00059 -0.00021 -0.00232 -0.00254 1.92415 A18 1.92194 -0.00046 -0.00010 -0.00376 -0.00386 1.91808 A19 2.07157 -0.00005 -0.00015 0.00107 0.00083 2.07240 A20 2.12618 -0.00013 0.00031 -0.00151 -0.00128 2.12490 A21 2.07837 0.00020 -0.00030 0.00325 0.00287 2.08125 A22 1.94967 0.00002 0.00022 -0.00105 -0.00083 1.94884 A23 1.94410 -0.00010 0.00029 -0.00221 -0.00191 1.94219 A24 1.95271 0.00041 0.00002 0.00271 0.00273 1.95544 A25 1.85253 -0.00008 -0.00016 -0.00044 -0.00061 1.85192 A26 1.87104 -0.00015 -0.00021 0.00058 0.00036 1.87141 A27 1.88905 -0.00013 -0.00020 0.00039 0.00019 1.88924 A28 1.90665 0.00053 0.00018 0.00264 0.00283 1.90948 A29 1.93171 0.00013 0.00020 -0.00022 -0.00002 1.93168 A30 1.92945 0.00011 0.00010 -0.00005 0.00004 1.92949 A31 1.89607 -0.00027 -0.00010 -0.00059 -0.00069 1.89538 A32 1.90023 -0.00032 -0.00014 -0.00120 -0.00135 1.89888 A33 1.89917 -0.00020 -0.00024 -0.00063 -0.00087 1.89830 A34 1.89795 0.00728 0.00050 0.02546 0.02596 1.92391 A35 1.73573 0.00506 0.00018 0.02932 0.02950 1.76523 D1 0.97323 0.00020 -0.00004 -0.00810 -0.00814 0.96509 D2 -3.12385 -0.00015 0.00061 -0.01748 -0.01687 -3.14073 D3 -1.15971 -0.00019 0.00004 -0.01567 -0.01563 -1.17534 D4 -1.12463 0.00013 -0.00015 -0.00884 -0.00899 -1.13361 D5 1.06147 -0.00022 0.00050 -0.01822 -0.01772 1.04376 D6 3.02562 -0.00026 -0.00007 -0.01641 -0.01648 3.00914 D7 3.07045 0.00024 -0.00015 -0.00689 -0.00704 3.06341 D8 -1.02663 -0.00010 0.00050 -0.01627 -0.01577 -1.04241 D9 0.93751 -0.00014 -0.00007 -0.01446 -0.01453 0.92298 D10 -1.07615 -0.00002 -0.00027 0.03241 0.03213 -1.04402 D11 -3.08392 -0.00014 0.00020 0.02930 0.02949 -3.05443 D12 1.06259 -0.00003 -0.00021 0.03379 0.03358 1.09617 D13 3.01784 0.00032 -0.00078 0.04172 0.04094 3.05878 D14 1.01007 0.00019 -0.00031 0.03860 0.03830 1.04837 D15 -1.12660 0.00031 -0.00072 0.04310 0.04239 -1.08422 D16 1.06670 0.00014 -0.00047 0.03796 0.03750 1.10420 D17 -0.94107 0.00002 0.00001 0.03485 0.03486 -0.90621 D18 -3.07775 0.00013 -0.00040 0.03935 0.03895 -3.03880 D19 -1.11932 -0.00003 -0.00028 0.00628 0.00600 -1.11332 D20 3.07691 -0.00011 -0.00039 0.00547 0.00507 3.08198 D21 0.97137 -0.00002 -0.00028 0.00644 0.00615 0.97752 D22 1.07837 -0.00004 0.00031 -0.00027 0.00005 1.07842 D23 -1.00858 -0.00012 0.00020 -0.00108 -0.00087 -1.00945 D24 -3.11412 -0.00003 0.00031 -0.00011 0.00021 -3.11392 D25 3.10975 0.00019 0.00019 0.00500 0.00519 3.11494 D26 1.02279 0.00011 0.00008 0.00419 0.00427 1.02706 D27 -1.08275 0.00020 0.00019 0.00515 0.00535 -1.07740 D28 1.00794 0.00028 0.00003 0.00651 0.00654 1.01448 D29 -1.15482 -0.00015 -0.00006 0.00182 0.00176 -1.15306 D30 3.07518 -0.00001 -0.00022 0.00351 0.00329 3.07847 D31 -1.26889 -0.00021 0.00011 -0.01250 -0.01239 -1.28128 D32 2.00135 -0.00040 0.00128 -0.03815 -0.03686 1.96450 D33 0.83654 0.00028 0.00017 -0.00666 -0.00650 0.83004 D34 -2.17641 0.00009 0.00134 -0.03232 -0.03097 -2.20738 D35 2.90532 -0.00031 -0.00038 -0.01009 -0.01047 2.89485 D36 -0.10763 -0.00050 0.00080 -0.03574 -0.03493 -0.14256 D37 1.26552 -0.00003 -0.00050 0.00788 0.00740 1.27292 D38 -0.80286 0.00012 -0.00063 0.01061 0.00998 -0.79288 D39 -2.91987 0.00007 -0.00060 0.00977 0.00918 -2.91069 D40 -1.74694 -0.00021 0.00067 -0.01771 -0.01705 -1.76398 D41 2.46786 -0.00005 0.00053 -0.01498 -0.01446 2.45341 D42 0.35086 -0.00010 0.00056 -0.01582 -0.01526 0.33560 D43 1.99602 0.00014 0.00630 -0.01155 -0.00525 1.99078 Item Value Threshold Converged? Maximum Force 0.007277 0.000450 NO RMS Force 0.001055 0.000300 NO Maximum Displacement 0.103729 0.001800 NO RMS Displacement 0.033405 0.001200 NO Predicted change in Energy=-2.650526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.221990 -0.221707 1.972338 2 6 0 0.885753 0.672091 1.452363 3 1 0 0.021899 1.075981 1.977464 4 1 0 1.684453 1.411281 1.478303 5 6 0 0.517686 0.357088 0.011689 6 6 0 -0.534033 -0.767014 -0.091055 7 1 0 -0.103616 -1.656803 0.376637 8 1 0 -0.669911 -0.987168 -1.152635 9 6 0 -1.843658 -0.442771 0.529554 10 1 0 -1.918593 -0.428709 1.607895 11 6 0 -3.070703 -0.268103 -0.284190 12 1 0 -3.442690 -1.227060 -0.667268 13 1 0 -2.879430 0.355516 -1.161802 14 1 0 -3.878327 0.185886 0.286963 15 6 0 0.048023 1.604908 -0.719414 16 1 0 -0.866847 1.972224 -0.257176 17 1 0 -0.156304 1.383437 -1.765964 18 1 0 0.804645 2.385314 -0.668019 19 8 0 1.689536 -0.008819 -0.736358 20 8 0 2.327668 -1.136410 -0.134573 21 1 0 2.206245 -1.802797 -0.814315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087338 0.000000 3 H 1.767552 1.088624 0.000000 4 H 1.767652 1.088576 1.767958 0.000000 5 C 2.162219 1.519947 2.151019 2.150261 0.000000 6 C 2.763795 2.543413 2.825679 3.482748 1.542814 7 H 2.522497 2.749506 3.169623 3.718064 2.138916 8 H 3.732382 3.458214 3.812178 4.268187 2.138472 9 C 3.395393 3.089365 2.807731 4.096975 2.546352 10 H 3.168426 3.016671 2.483179 4.047752 3.016754 11 C 4.849874 4.421891 4.060274 5.342118 3.654442 12 H 5.453209 5.180254 4.929704 6.152391 4.319154 13 H 5.194003 4.594636 4.334948 5.377158 3.594090 14 H 5.387008 4.928591 4.343020 5.819399 4.407949 15 C 3.458360 2.507699 2.748381 2.746881 1.520576 16 H 3.761290 2.772088 2.566464 3.136188 2.144268 17 H 4.295472 3.456808 3.760258 3.730205 2.160487 18 H 3.733929 2.727220 3.053789 2.515850 2.158252 19 O 2.756983 2.429034 3.364913 2.630862 1.437601 20 O 2.549173 2.805024 3.830398 3.083151 2.351163 21 H 3.351721 3.606466 4.566482 3.982293 2.863323 6 7 8 9 10 6 C 0.000000 7 H 1.093490 0.000000 8 H 1.092650 1.762888 0.000000 9 C 1.485061 2.127206 2.122219 0.000000 10 H 2.217631 2.513633 3.080846 1.081033 0.000000 11 C 2.592471 3.341974 2.652368 1.482676 2.221067 12 H 3.000658 3.524746 2.825143 2.145786 2.852474 13 H 2.812021 3.757841 2.585510 2.137937 3.034707 14 H 3.497887 4.201427 3.707079 2.143347 2.441956 15 C 2.521833 3.444283 2.724329 3.054730 3.663270 16 H 2.764378 3.762191 3.098166 2.721269 3.217008 17 H 2.751807 3.719755 2.501946 3.384022 4.215740 18 H 3.473056 4.272582 3.712520 4.055337 4.529298 19 O 2.436295 2.677686 2.587941 3.778136 4.323242 20 O 2.885773 2.538363 3.169259 4.280440 4.644111 21 H 3.017462 2.602909 3.008651 4.478545 4.976897 11 12 13 14 15 11 C 0.000000 12 H 1.097598 0.000000 13 H 1.093476 1.751106 0.000000 14 H 1.088383 1.759759 1.767906 0.000000 15 C 3.663884 4.495314 3.213514 4.294490 0.000000 16 H 3.142734 4.127780 2.735431 3.543459 1.088840 17 H 3.662917 4.338451 2.972717 4.416117 1.089066 18 H 4.712353 5.575760 4.235128 5.261150 1.088187 19 O 4.788691 5.275285 4.603172 5.664468 2.301949 20 O 5.469804 5.795603 5.513158 6.359287 3.612983 21 H 5.521096 5.680102 5.535626 6.495359 4.034771 16 17 18 19 20 16 H 0.000000 17 H 1.768610 0.000000 18 H 1.770119 1.769933 0.000000 19 O 3.269441 2.530927 2.553347 0.000000 20 O 4.459099 3.896304 3.873849 1.428572 0.000000 21 H 4.899498 4.079137 4.418841 1.868534 0.959616 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 1.222089 -0.122818 1.985114 2 6 0 0.876004 0.743028 1.425793 3 1 0 0.007927 1.160661 1.932870 4 1 0 1.666607 1.491281 1.417946 5 6 0 0.511042 0.359690 0.000980 6 6 0 -0.528388 -0.779264 -0.050439 7 1 0 -0.088185 -1.642429 0.456402 8 1 0 -0.662116 -1.048314 -1.100968 9 6 0 -1.841318 -0.441755 0.555951 10 1 0 -1.916139 -0.380119 1.632629 11 6 0 -3.070392 -0.317147 -0.263914 12 1 0 -3.431998 -1.296322 -0.603294 13 1 0 -2.886140 0.268493 -1.168772 14 1 0 -3.882777 0.153210 0.286878 15 6 0 0.027630 1.568252 -0.785048 16 1 0 -0.891077 1.945973 -0.339092 17 1 0 -0.174526 1.297818 -1.820453 18 1 0 0.775713 2.358362 -0.769285 19 8 0 1.686629 -0.026659 -0.730749 20 8 0 2.337159 -1.119093 -0.079429 21 1 0 2.222840 -1.816601 -0.728487 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2083141 1.2106070 1.1366031 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.2168256052 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.2032946543 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.19D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 0.021376 -0.001280 -0.003853 Ang= 2.49 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) = -386.795133222 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000331825 -0.000543635 0.000448150 2 6 0.000025292 -0.000330219 0.000148255 3 1 -0.000473564 0.000171883 0.000426789 4 1 0.000432880 0.000392410 0.000044066 5 6 0.000517742 -0.000166359 -0.000734666 6 6 0.000254076 -0.000405113 0.000094934 7 1 0.000416565 -0.000471139 0.000277605 8 1 0.000041892 -0.000294797 -0.000588882 9 6 -0.000234938 -0.000707073 0.000689485 10 1 -0.000005816 0.000023896 0.000617391 11 6 -0.000047140 0.000410154 -0.000023319 12 1 -0.000250711 -0.000496635 -0.000328830 13 1 -0.000052908 0.000386543 -0.000545088 14 1 -0.000539753 0.000225360 0.000238835 15 6 0.000231945 0.000135078 -0.000286457 16 1 -0.000229538 0.000173097 0.000196584 17 1 -0.000103070 0.000049855 -0.000643673 18 1 0.000429134 0.000474921 -0.000127575 19 8 0.000833567 -0.000426090 -0.000130496 20 8 -0.000796769 0.002492148 0.001579935 21 1 -0.000780711 -0.001094285 -0.001353042 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492148 RMS 0.000582138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003178723 RMS 0.000574025 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= -2.05D-04 DEPred=-2.65D-04 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.4853D-01 4.3485D-01 Trust test= 7.74D-01 RLast= 1.45D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00337 0.00355 0.00454 0.00733 Eigenvalues --- 0.00830 0.00839 0.00999 0.03960 0.04230 Eigenvalues --- 0.05499 0.05580 0.05588 0.05690 0.05720 Eigenvalues --- 0.05729 0.07058 0.07066 0.07219 0.09574 Eigenvalues --- 0.12961 0.15384 0.15937 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16015 0.16087 0.16156 0.16943 0.21915 Eigenvalues --- 0.22205 0.26185 0.27789 0.29266 0.29964 Eigenvalues --- 0.32776 0.32997 0.33270 0.33633 0.33721 Eigenvalues --- 0.33877 0.34143 0.34172 0.34197 0.34228 Eigenvalues --- 0.34242 0.34318 0.34957 0.35731 0.37958 Eigenvalues --- 0.41473 0.54515 RFO step: Lambda=-1.83111358D-04 EMin= 2.46919041D-03 Quartic linear search produced a step of -0.17209. Iteration 1 RMS(Cart)= 0.02906292 RMS(Int)= 0.00121102 Iteration 2 RMS(Cart)= 0.00121002 RMS(Int)= 0.00000895 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05477 0.00076 0.00034 0.00059 0.00092 2.05570 R2 2.05720 0.00065 0.00038 0.00018 0.00056 2.05776 R3 2.05711 0.00059 0.00028 0.00034 0.00062 2.05773 R4 2.87228 0.00102 -0.00028 0.00338 0.00310 2.87538 R5 2.91550 0.00123 -0.00083 0.00582 0.00499 2.92048 R6 2.87347 0.00100 -0.00019 0.00303 0.00284 2.87631 R7 2.71667 -0.00090 0.00032 -0.00330 -0.00298 2.71369 R8 2.06640 0.00067 0.00034 0.00039 0.00072 2.06712 R9 2.06481 0.00063 0.00021 0.00069 0.00090 2.06571 R10 2.80636 0.00123 0.00005 0.00259 0.00264 2.80900 R11 2.04286 0.00062 0.00035 0.00017 0.00052 2.04337 R12 2.80185 0.00116 0.00022 0.00186 0.00208 2.80393 R13 2.07416 0.00063 0.00036 0.00022 0.00059 2.07475 R14 2.06637 0.00065 0.00026 0.00058 0.00084 2.06721 R15 2.05675 0.00062 0.00034 0.00022 0.00056 2.05731 R16 2.05761 0.00034 0.00031 -0.00034 -0.00002 2.05759 R17 2.05804 0.00063 0.00025 0.00055 0.00080 2.05883 R18 2.05638 0.00063 0.00029 0.00043 0.00072 2.05709 R19 2.69961 -0.00171 0.00280 -0.01325 -0.01045 2.68916 R20 1.81341 0.00182 0.00065 0.00043 0.00108 1.81449 A1 1.89620 -0.00013 0.00008 -0.00071 -0.00062 1.89557 A2 1.89642 -0.00010 0.00005 -0.00089 -0.00084 1.89558 A3 1.93670 0.00014 -0.00034 0.00167 0.00133 1.93803 A4 1.89525 -0.00005 0.00033 -0.00107 -0.00074 1.89451 A5 1.91976 0.00014 -0.00005 0.00093 0.00089 1.92065 A6 1.91877 -0.00002 -0.00006 -0.00002 -0.00008 1.91869 A7 1.95973 -0.00047 -0.00008 -0.00184 -0.00193 1.95779 A8 1.93955 0.00017 0.00077 0.00081 0.00158 1.94113 A9 1.92683 0.00009 -0.00021 -0.00174 -0.00195 1.92488 A10 1.93407 0.00062 0.00074 0.00323 0.00397 1.93804 A11 1.91301 -0.00017 -0.00084 -0.00089 -0.00173 1.91127 A12 1.78284 -0.00022 -0.00043 0.00062 0.00019 1.78303 A13 1.87137 -0.00019 -0.00092 0.00155 0.00063 1.87200 A14 1.87159 -0.00025 -0.00002 -0.00053 -0.00055 1.87104 A15 1.99791 0.00055 -0.00020 0.00268 0.00248 2.00039 A16 1.87605 0.00002 0.00000 -0.00101 -0.00101 1.87504 A17 1.92415 -0.00019 0.00044 -0.00244 -0.00201 1.92214 A18 1.91808 0.00004 0.00066 -0.00037 0.00030 1.91838 A19 2.07240 -0.00009 -0.00014 0.00043 0.00023 2.07263 A20 2.12490 0.00009 0.00022 -0.00027 -0.00010 2.12480 A21 2.08125 0.00002 -0.00049 0.00211 0.00157 2.08281 A22 1.94884 0.00008 0.00014 -0.00014 0.00001 1.94885 A23 1.94219 0.00018 0.00033 -0.00023 0.00010 1.94229 A24 1.95544 0.00011 -0.00047 0.00202 0.00156 1.95700 A25 1.85192 -0.00015 0.00011 -0.00107 -0.00096 1.85096 A26 1.87141 -0.00010 -0.00006 -0.00023 -0.00029 1.87112 A27 1.88924 -0.00015 -0.00003 -0.00054 -0.00058 1.88866 A28 1.90948 -0.00003 -0.00049 0.00141 0.00093 1.91040 A29 1.93168 0.00023 0.00000 0.00114 0.00114 1.93283 A30 1.92949 0.00009 -0.00001 0.00024 0.00023 1.92972 A31 1.89538 -0.00005 0.00012 -0.00020 -0.00008 1.89529 A32 1.89888 -0.00005 0.00023 -0.00105 -0.00081 1.89807 A33 1.89830 -0.00020 0.00015 -0.00160 -0.00145 1.89685 A34 1.92391 -0.00318 -0.00447 0.00350 -0.00097 1.92295 A35 1.76523 -0.00075 -0.00508 0.01201 0.00694 1.77217 D1 0.96509 -0.00030 0.00140 -0.00152 -0.00012 0.96497 D2 -3.14073 0.00030 0.00290 0.00196 0.00487 -3.13586 D3 -1.17534 0.00018 0.00269 0.00218 0.00487 -1.17047 D4 -1.13361 -0.00033 0.00155 -0.00233 -0.00078 -1.13439 D5 1.04376 0.00027 0.00305 0.00116 0.00421 1.04796 D6 3.00914 0.00015 0.00284 0.00138 0.00421 3.01335 D7 3.06341 -0.00035 0.00121 -0.00158 -0.00036 3.06305 D8 -1.04241 0.00025 0.00271 0.00191 0.00462 -1.03778 D9 0.92298 0.00013 0.00250 0.00213 0.00462 0.92761 D10 -1.04402 0.00009 -0.00553 -0.00877 -0.01430 -1.05832 D11 -3.05443 0.00028 -0.00508 -0.00809 -0.01317 -3.06760 D12 1.09617 0.00006 -0.00578 -0.00899 -0.01477 1.08140 D13 3.05878 -0.00026 -0.00704 -0.01092 -0.01797 3.04081 D14 1.04837 -0.00007 -0.00659 -0.01025 -0.01684 1.03153 D15 -1.08422 -0.00029 -0.00729 -0.01114 -0.01844 -1.10265 D16 1.10420 -0.00025 -0.00645 -0.01291 -0.01937 1.08483 D17 -0.90621 -0.00006 -0.00600 -0.01224 -0.01824 -0.92445 D18 -3.03880 -0.00028 -0.00670 -0.01313 -0.01983 -3.05863 D19 -1.11332 0.00009 -0.00103 0.00922 0.00819 -1.10514 D20 3.08198 0.00002 -0.00087 0.00787 0.00699 3.08898 D21 0.97752 0.00006 -0.00106 0.00897 0.00791 0.98543 D22 1.07842 0.00007 -0.00001 0.00983 0.00982 1.08825 D23 -1.00945 0.00001 0.00015 0.00848 0.00863 -1.00083 D24 -3.11392 0.00005 -0.00004 0.00958 0.00955 -3.10437 D25 3.11494 0.00003 -0.00089 0.01053 0.00964 3.12458 D26 1.02706 -0.00003 -0.00073 0.00918 0.00844 1.03551 D27 -1.07740 0.00001 -0.00092 0.01028 0.00936 -1.06804 D28 1.01448 -0.00020 -0.00113 0.00471 0.00359 1.01806 D29 -1.15306 0.00045 -0.00030 0.00885 0.00854 -1.14452 D30 3.07847 -0.00009 -0.00057 0.00521 0.00465 3.08312 D31 -1.28128 -0.00007 0.00213 -0.01532 -0.01319 -1.29446 D32 1.96450 -0.00020 0.00634 -0.04085 -0.03451 1.92999 D33 0.83004 -0.00008 0.00112 -0.01325 -0.01213 0.81791 D34 -2.20738 -0.00021 0.00533 -0.03878 -0.03345 -2.24083 D35 2.89485 -0.00015 0.00180 -0.01621 -0.01441 2.88044 D36 -0.14256 -0.00028 0.00601 -0.04174 -0.03573 -0.17829 D37 1.27292 0.00001 -0.00127 0.00571 0.00444 1.27736 D38 -0.79288 0.00002 -0.00172 0.00730 0.00558 -0.78730 D39 -2.91069 0.00001 -0.00158 0.00674 0.00516 -2.90553 D40 -1.76398 -0.00012 0.00293 -0.01985 -0.01692 -1.78090 D41 2.45341 -0.00010 0.00249 -0.01827 -0.01578 2.43762 D42 0.33560 -0.00011 0.00263 -0.01883 -0.01620 0.31939 D43 1.99078 -0.00072 0.00090 -0.12515 -0.12425 1.86653 Item Value Threshold Converged? Maximum Force 0.003179 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.163174 0.001800 NO RMS Displacement 0.029334 0.001200 NO Predicted change in Energy=-1.031266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.221173 -0.212917 1.971267 2 6 0 0.879020 0.678037 1.449251 3 1 0 0.009705 1.074499 1.971610 4 1 0 1.671408 1.424309 1.479495 5 6 0 0.519904 0.360972 0.005045 6 6 0 -0.523027 -0.774592 -0.100837 7 1 0 -0.080749 -1.664992 0.355380 8 1 0 -0.663249 -0.986665 -1.163985 9 6 0 -1.833528 -0.472617 0.532373 10 1 0 -1.904548 -0.482821 1.611297 11 6 0 -3.060459 -0.261786 -0.274960 12 1 0 -3.437045 -1.204306 -0.693580 13 1 0 -2.865782 0.392457 -1.129789 14 1 0 -3.867025 0.175261 0.311272 15 6 0 0.048195 1.606628 -0.731536 16 1 0 -0.866578 1.975910 -0.270701 17 1 0 -0.156118 1.382040 -1.777863 18 1 0 0.804267 2.388335 -0.683906 19 8 0 1.697695 0.000744 -0.733337 20 8 0 2.330627 -1.122203 -0.130485 21 1 0 2.119897 -1.819927 -0.755573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087828 0.000000 3 H 1.767793 1.088921 0.000000 4 H 1.767784 1.088906 1.767993 0.000000 5 C 2.164985 1.521587 2.153323 2.151894 0.000000 6 C 2.766104 2.545318 2.828070 3.485422 1.545453 7 H 2.532709 2.758169 3.182011 3.725247 2.141974 8 H 3.738922 3.461045 3.812246 4.272167 2.140703 9 C 3.386600 3.085869 2.804011 4.096333 2.551781 10 H 3.157935 3.020281 2.493879 4.054871 3.028200 11 C 4.835317 4.401780 4.032200 5.320864 3.644891 12 H 5.457404 5.173332 4.916938 6.142326 4.312264 13 H 5.165871 4.555935 4.283956 5.334713 3.570953 14 H 5.366192 4.906396 4.312121 5.796473 4.401523 15 C 3.462913 2.511649 2.755293 2.748948 1.522076 16 H 3.765115 2.773053 2.570675 3.131904 2.146251 17 H 4.300790 3.461415 3.765717 3.735240 2.162948 18 H 3.740356 2.735153 3.067451 2.522218 2.160026 19 O 2.754561 2.427477 3.364371 2.631321 1.436023 20 O 2.544612 2.800642 3.825046 3.084044 2.344546 21 H 3.290265 3.555397 4.502014 3.965064 2.809775 6 7 8 9 10 6 C 0.000000 7 H 1.093872 0.000000 8 H 1.093124 1.762925 0.000000 9 C 1.486457 2.127280 2.124013 0.000000 10 H 2.219264 2.510199 3.081700 1.081307 0.000000 11 C 2.594580 3.353355 2.657523 1.483777 2.223275 12 H 3.004580 3.546446 2.821807 2.146997 2.860340 13 H 2.812338 3.767656 2.598903 2.139318 3.033749 14 H 3.500625 4.210031 3.713575 2.145633 2.444269 15 C 2.528692 3.449856 2.723662 3.075973 3.697008 16 H 2.777075 3.776993 3.100992 2.752310 3.265679 17 H 2.756466 3.720324 2.498959 3.404504 4.245129 18 H 3.479337 4.277011 3.711429 4.077050 4.566088 19 O 2.435736 2.668865 2.595090 3.780956 4.325193 20 O 2.874901 2.519011 3.170140 4.266325 4.623777 21 H 2.916582 2.470032 2.933773 4.370768 4.856550 11 12 13 14 15 11 C 0.000000 12 H 1.097909 0.000000 13 H 1.093922 1.751078 0.000000 14 H 1.088681 1.760061 1.768140 0.000000 15 C 3.655566 4.477688 3.181835 4.297116 0.000000 16 H 3.133755 4.110950 2.691128 3.547353 1.088829 17 H 3.660066 4.316173 2.956612 4.426243 1.089488 18 H 4.703879 5.558407 4.201380 5.263937 1.088567 19 O 4.787385 5.274399 4.597383 5.664606 2.302111 20 O 5.461226 5.795676 5.504132 6.347397 3.607946 21 H 5.430918 5.591282 5.467327 6.400169 4.004223 16 17 18 19 20 16 H 0.000000 17 H 1.768890 0.000000 18 H 1.769902 1.769663 0.000000 19 O 3.269680 2.536855 2.549754 0.000000 20 O 4.454221 3.894739 3.867806 1.423041 0.000000 21 H 4.854123 4.059299 4.409703 1.869115 0.960188 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 1.215590 -0.183861 1.980685 2 6 0 0.867442 0.698011 1.447333 3 1 0 -0.004921 1.094880 1.964272 4 1 0 1.654535 1.450175 1.468518 5 6 0 0.511333 0.360251 0.007079 6 6 0 -0.523513 -0.783886 -0.084943 7 1 0 -0.075211 -1.665325 0.382653 8 1 0 -0.661675 -1.010320 -1.145396 9 6 0 -1.836444 -0.483209 0.543835 10 1 0 -1.907960 -0.480320 1.622771 11 6 0 -3.064403 -0.291226 -0.266629 12 1 0 -3.434117 -1.241578 -0.673504 13 1 0 -2.873890 0.353553 -1.129549 14 1 0 -3.874339 0.147472 0.313694 15 6 0 0.031246 1.593170 -0.745348 16 1 0 -0.886350 1.961767 -0.289605 17 1 0 -0.170926 1.353982 -1.788851 18 1 0 0.781764 2.380728 -0.707240 19 8 0 1.692023 -0.000934 -0.726187 20 8 0 2.332536 -1.111704 -0.108953 21 1 0 2.127058 -1.818717 -0.725292 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2029627 1.2153950 1.1398416 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.4294262185 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.4158207498 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.016035 0.000427 0.000560 Ang= -1.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795216501 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000176198 -0.000320963 0.000073504 2 6 -0.000344924 -0.000058263 -0.000065694 3 1 -0.000390989 0.000106880 0.000257036 4 1 0.000309120 0.000238765 -0.000054081 5 6 -0.000323384 0.000510148 0.000389179 6 6 -0.000165511 0.000315614 -0.000017597 7 1 0.000176957 -0.000019189 0.000540035 8 1 -0.000033291 -0.000156483 -0.000446319 9 6 0.000104931 -0.000313533 0.000090241 10 1 -0.000000934 -0.000062291 0.000316307 11 6 0.000209570 0.000266566 -0.000091933 12 1 -0.000117992 -0.000311721 -0.000195657 13 1 -0.000061973 0.000273186 -0.000306243 14 1 -0.000255313 0.000117717 0.000259778 15 6 -0.000055037 -0.000501501 0.000112109 16 1 -0.000292301 0.000156583 0.000215077 17 1 -0.000017042 -0.000069064 -0.000330302 18 1 0.000338108 0.000172667 0.000063154 19 8 0.000225290 0.000219509 -0.001289012 20 8 0.000756293 0.000444697 0.001746326 21 1 -0.000237775 -0.001009326 -0.001265908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746326 RMS 0.000429100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001609585 RMS 0.000278094 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= -8.33D-05 DEPred=-1.03D-04 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 8.4853D-01 4.6748D-01 Trust test= 8.08D-01 RLast= 1.56D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00242 0.00332 0.00359 0.00484 0.00788 Eigenvalues --- 0.00833 0.00852 0.01016 0.03954 0.04248 Eigenvalues --- 0.05509 0.05569 0.05575 0.05702 0.05705 Eigenvalues --- 0.05811 0.07052 0.07060 0.07231 0.09614 Eigenvalues --- 0.12972 0.15592 0.15968 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16026 0.16144 0.16258 0.17276 0.21911 Eigenvalues --- 0.22155 0.27228 0.27617 0.29338 0.30374 Eigenvalues --- 0.32897 0.33046 0.33432 0.33642 0.33761 Eigenvalues --- 0.33852 0.34144 0.34188 0.34208 0.34227 Eigenvalues --- 0.34255 0.34320 0.34865 0.35264 0.36151 Eigenvalues --- 0.42884 0.53971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.48782018D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82292 0.17708 Iteration 1 RMS(Cart)= 0.01390356 RMS(Int)= 0.00010470 Iteration 2 RMS(Cart)= 0.00010930 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05570 0.00035 -0.00016 0.00107 0.00091 2.05660 R2 2.05776 0.00047 -0.00010 0.00121 0.00111 2.05888 R3 2.05773 0.00039 -0.00011 0.00102 0.00091 2.05864 R4 2.87538 0.00013 -0.00055 0.00123 0.00068 2.87606 R5 2.92048 0.00001 -0.00088 0.00144 0.00056 2.92104 R6 2.87631 -0.00022 -0.00050 0.00024 -0.00026 2.87605 R7 2.71369 0.00111 0.00053 0.00081 0.00134 2.71503 R8 2.06712 0.00031 -0.00013 0.00091 0.00079 2.06790 R9 2.06571 0.00047 -0.00016 0.00130 0.00114 2.06685 R10 2.80900 0.00013 -0.00047 0.00109 0.00062 2.80962 R11 2.04337 0.00032 -0.00009 0.00082 0.00073 2.04410 R12 2.80393 0.00041 -0.00037 0.00155 0.00118 2.80512 R13 2.07475 0.00038 -0.00010 0.00101 0.00091 2.07566 R14 2.06721 0.00039 -0.00015 0.00112 0.00097 2.06818 R15 2.05731 0.00038 -0.00010 0.00097 0.00087 2.05818 R16 2.05759 0.00039 0.00000 0.00079 0.00080 2.05839 R17 2.05883 0.00033 -0.00014 0.00097 0.00083 2.05966 R18 2.05709 0.00036 -0.00013 0.00100 0.00087 2.05797 R19 2.68916 0.00088 0.00185 -0.00228 -0.00043 2.68873 R20 1.81449 0.00161 -0.00019 0.00259 0.00239 1.81689 A1 1.89557 0.00004 0.00011 0.00007 0.00018 1.89575 A2 1.89558 0.00005 0.00015 -0.00044 -0.00029 1.89529 A3 1.93803 -0.00014 -0.00024 -0.00041 -0.00065 1.93738 A4 1.89451 0.00006 0.00013 0.00044 0.00057 1.89508 A5 1.92065 0.00007 -0.00016 0.00084 0.00069 1.92134 A6 1.91869 -0.00008 0.00001 -0.00049 -0.00047 1.91821 A7 1.95779 -0.00019 0.00034 -0.00183 -0.00149 1.95630 A8 1.94113 0.00010 -0.00028 0.00084 0.00056 1.94169 A9 1.92488 0.00013 0.00035 0.00064 0.00099 1.92587 A10 1.93804 0.00001 -0.00070 0.00097 0.00027 1.93831 A11 1.91127 0.00010 0.00031 -0.00004 0.00027 1.91154 A12 1.78303 -0.00014 -0.00003 -0.00042 -0.00045 1.78258 A13 1.87200 -0.00009 -0.00011 -0.00090 -0.00101 1.87099 A14 1.87104 -0.00005 0.00010 -0.00009 0.00001 1.87104 A15 2.00039 0.00008 -0.00044 0.00065 0.00021 2.00060 A16 1.87504 0.00013 0.00018 0.00124 0.00142 1.87647 A17 1.92214 -0.00008 0.00036 -0.00172 -0.00137 1.92077 A18 1.91838 0.00002 -0.00005 0.00089 0.00084 1.91921 A19 2.07263 -0.00006 -0.00004 -0.00002 -0.00006 2.07257 A20 2.12480 0.00004 0.00002 0.00014 0.00015 2.12495 A21 2.08281 0.00003 -0.00028 0.00091 0.00063 2.08344 A22 1.94885 0.00002 0.00000 0.00006 0.00006 1.94890 A23 1.94229 0.00020 -0.00002 0.00104 0.00102 1.94331 A24 1.95700 -0.00013 -0.00028 -0.00023 -0.00050 1.95649 A25 1.85096 -0.00007 0.00017 -0.00042 -0.00025 1.85072 A26 1.87112 0.00002 0.00005 -0.00012 -0.00007 1.87105 A27 1.88866 -0.00004 0.00010 -0.00039 -0.00029 1.88837 A28 1.91040 0.00002 -0.00016 0.00044 0.00027 1.91067 A29 1.93283 0.00003 -0.00020 0.00061 0.00041 1.93324 A30 1.92972 -0.00020 -0.00004 -0.00111 -0.00116 1.92857 A31 1.89529 0.00004 0.00001 0.00065 0.00066 1.89595 A32 1.89807 0.00006 0.00014 -0.00011 0.00003 1.89810 A33 1.89685 0.00006 0.00026 -0.00045 -0.00020 1.89665 A34 1.92295 0.00023 0.00017 -0.00068 -0.00051 1.92244 A35 1.77217 -0.00031 -0.00123 0.00021 -0.00101 1.77115 D1 0.96497 0.00010 0.00002 0.00668 0.00670 0.97167 D2 -3.13586 0.00005 -0.00086 0.00721 0.00635 -3.12951 D3 -1.17047 0.00002 -0.00086 0.00754 0.00668 -1.16379 D4 -1.13439 0.00009 0.00014 0.00630 0.00644 -1.12795 D5 1.04796 0.00003 -0.00075 0.00684 0.00609 1.05405 D6 3.01335 0.00000 -0.00075 0.00717 0.00643 3.01978 D7 3.06305 0.00002 0.00006 0.00554 0.00560 3.06865 D8 -1.03778 -0.00003 -0.00082 0.00607 0.00526 -1.03253 D9 0.92761 -0.00006 -0.00082 0.00641 0.00559 0.93320 D10 -1.05832 0.00008 0.00253 0.00921 0.01174 -1.04658 D11 -3.06760 0.00000 0.00233 0.00826 0.01059 -3.05701 D12 1.08140 -0.00005 0.00261 0.00676 0.00937 1.09078 D13 3.04081 0.00008 0.00318 0.00875 0.01193 3.05274 D14 1.03153 0.00000 0.00298 0.00779 0.01078 1.04230 D15 -1.10265 -0.00004 0.00326 0.00630 0.00956 -1.09309 D16 1.08483 0.00019 0.00343 0.00874 0.01217 1.09701 D17 -0.92445 0.00010 0.00323 0.00779 0.01102 -0.91343 D18 -3.05863 0.00006 0.00351 0.00630 0.00981 -3.04882 D19 -1.10514 0.00014 -0.00145 0.00678 0.00533 -1.09980 D20 3.08898 0.00006 -0.00124 0.00532 0.00408 3.09306 D21 0.98543 0.00011 -0.00140 0.00622 0.00482 0.99025 D22 1.08825 -0.00002 -0.00174 0.00574 0.00400 1.09225 D23 -1.00083 -0.00010 -0.00153 0.00428 0.00275 -0.99807 D24 -3.10437 -0.00006 -0.00169 0.00518 0.00349 -3.10088 D25 3.12458 0.00002 -0.00171 0.00589 0.00418 3.12876 D26 1.03551 -0.00006 -0.00150 0.00443 0.00294 1.03844 D27 -1.06804 -0.00001 -0.00166 0.00534 0.00368 -1.06436 D28 1.01806 -0.00011 -0.00063 -0.00207 -0.00270 1.01536 D29 -1.14452 -0.00002 -0.00151 -0.00016 -0.00167 -1.14619 D30 3.08312 0.00000 -0.00082 -0.00104 -0.00186 3.08126 D31 -1.29446 -0.00007 0.00234 -0.01463 -0.01229 -1.30676 D32 1.92999 -0.00014 0.00611 -0.02923 -0.02312 1.90687 D33 0.81791 -0.00020 0.00215 -0.01665 -0.01450 0.80341 D34 -2.24083 -0.00027 0.00592 -0.03125 -0.02532 -2.26615 D35 2.88044 -0.00007 0.00255 -0.01563 -0.01307 2.86737 D36 -0.17829 -0.00014 0.00633 -0.03023 -0.02390 -0.20219 D37 1.27736 0.00002 -0.00079 0.00108 0.00029 1.27765 D38 -0.78730 -0.00004 -0.00099 0.00088 -0.00011 -0.78740 D39 -2.90553 -0.00003 -0.00091 0.00080 -0.00011 -2.90564 D40 -1.78090 -0.00004 0.00300 -0.01356 -0.01057 -1.79147 D41 2.43762 -0.00010 0.00279 -0.01376 -0.01096 2.42666 D42 0.31939 -0.00010 0.00287 -0.01384 -0.01097 0.30842 D43 1.86653 0.00043 0.02200 0.01252 0.03452 1.90105 Item Value Threshold Converged? Maximum Force 0.001610 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.055040 0.001800 NO RMS Displacement 0.013896 0.001200 NO Predicted change in Energy=-2.751802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.232399 -0.210459 1.969451 2 6 0 0.879414 0.677910 1.449241 3 1 0 0.008743 1.066721 1.976299 4 1 0 1.665950 1.431198 1.475324 5 6 0 0.516746 0.357168 0.006357 6 6 0 -0.523192 -0.782209 -0.092078 7 1 0 -0.079796 -1.666350 0.376068 8 1 0 -0.659026 -1.005323 -1.154159 9 6 0 -1.836629 -0.478050 0.534739 10 1 0 -1.913452 -0.490017 1.613633 11 6 0 -3.056482 -0.249266 -0.279552 12 1 0 -3.436912 -1.184700 -0.711638 13 1 0 -2.851811 0.413548 -1.126059 14 1 0 -3.864386 0.186905 0.306345 15 6 0 0.038341 1.599407 -0.731386 16 1 0 -0.873739 1.969891 -0.265210 17 1 0 -0.172489 1.371228 -1.776097 18 1 0 0.794793 2.381807 -0.691225 19 8 0 1.693163 -0.001002 -0.736581 20 8 0 2.333128 -1.118774 -0.132072 21 1 0 2.149023 -1.813268 -0.770961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088308 0.000000 3 H 1.768776 1.089510 0.000000 4 H 1.768380 1.089386 1.769225 0.000000 5 C 2.165201 1.521946 2.154578 2.152226 0.000000 6 C 2.767472 2.544586 2.824833 3.485436 1.545749 7 H 2.525933 2.750879 3.168320 3.721665 2.141768 8 H 3.737142 3.460891 3.813010 4.272742 2.141405 9 C 3.398372 3.090218 2.805318 4.098535 2.552479 10 H 3.178228 3.031696 2.499959 4.064765 3.034290 11 C 4.842935 4.397688 4.026945 5.310830 3.635583 12 H 5.471731 5.173914 4.915937 6.137176 4.303984 13 H 5.162589 4.541376 4.270132 5.311588 3.554253 14 H 5.375968 4.904175 4.308590 5.787866 4.394690 15 C 3.463511 2.512309 2.759745 2.747175 1.521938 16 H 3.766093 2.771661 2.572714 3.125647 2.146642 17 H 4.301694 3.462658 3.769091 3.735665 2.163447 18 H 3.740393 2.737156 3.076201 2.521211 2.159420 19 O 2.752959 2.429183 3.367050 2.635235 1.436732 20 O 2.540283 2.800341 3.824184 3.087265 2.344528 21 H 3.304399 3.570318 4.519134 3.975640 2.824773 6 7 8 9 10 6 C 0.000000 7 H 1.094288 0.000000 8 H 1.093730 1.764670 0.000000 9 C 1.486785 2.126898 2.125357 0.000000 10 H 2.219831 2.505518 3.082173 1.081691 0.000000 11 C 2.595521 3.361343 2.661645 1.484404 2.224551 12 H 3.005930 3.561646 2.818626 2.147956 2.865379 13 H 2.814501 3.777092 2.611951 2.140979 3.033621 14 H 3.501642 4.214562 3.718711 2.146189 2.444047 15 C 2.529057 3.450446 2.729409 3.071549 3.697878 16 H 2.779732 3.776749 3.112592 2.749452 3.265303 17 H 2.756121 3.723881 2.504300 3.395461 4.240926 18 H 3.479520 4.276867 3.714909 4.075064 4.571032 19 O 2.436780 2.674837 2.591491 3.781965 4.332472 20 O 2.876359 2.525915 3.163941 4.271070 4.634249 21 H 2.943586 2.510955 2.946991 4.401486 4.892952 11 12 13 14 15 11 C 0.000000 12 H 1.098390 0.000000 13 H 1.094434 1.751709 0.000000 14 H 1.089142 1.760774 1.768745 0.000000 15 C 3.633136 4.452979 3.148810 4.278238 0.000000 16 H 3.112753 4.089083 2.660081 3.528411 1.089251 17 H 3.630849 4.280456 2.918641 4.401056 1.089925 18 H 4.682343 5.534231 4.166634 5.246016 1.089028 19 O 4.778037 5.264925 4.580429 5.657681 2.302124 20 O 5.461290 5.799449 5.497237 6.348715 3.607456 21 H 5.457551 5.621502 5.485722 6.428248 4.012842 16 17 18 19 20 16 H 0.000000 17 H 1.770008 0.000000 18 H 1.770639 1.770269 0.000000 19 O 3.270412 2.538556 2.546941 0.000000 20 O 4.454388 3.896286 3.864350 1.422814 0.000000 21 H 4.868795 4.067030 4.408963 1.869036 0.961455 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 1.228765 -0.179089 1.978361 2 6 0 0.866821 0.699630 1.448017 3 1 0 -0.008071 1.085324 1.970354 4 1 0 1.645491 1.461284 1.465833 5 6 0 0.508143 0.358844 0.008734 6 6 0 -0.519880 -0.792300 -0.077146 7 1 0 -0.067549 -1.666442 0.401120 8 1 0 -0.652919 -1.028809 -1.136679 9 6 0 -1.836680 -0.494713 0.545756 10 1 0 -1.913858 -0.495273 1.624691 11 6 0 -3.058476 -0.287820 -0.271474 12 1 0 -3.428993 -1.231978 -0.693073 13 1 0 -2.860310 0.367465 -1.125358 14 1 0 -3.871121 0.146545 0.309185 15 6 0 0.017212 1.587630 -0.743175 16 1 0 -0.898869 1.953881 -0.281521 17 1 0 -0.190773 1.345474 -1.785307 18 1 0 0.765493 2.378239 -0.711619 19 8 0 1.688543 0.004517 -0.729716 20 8 0 2.339794 -1.099647 -0.112387 21 1 0 2.163186 -1.803195 -0.743438 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2082673 1.2153514 1.1412837 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.4142499363 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.4006284449 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000537 -0.000227 -0.001661 Ang= -0.20 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) = -386.795255136 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000034847 -0.000061379 -0.000061412 2 6 -0.000040319 0.000028043 -0.000096444 3 1 -0.000095540 -0.000029097 -0.000008061 4 1 0.000069024 0.000074180 0.000029828 5 6 -0.000423991 0.000227029 0.000208506 6 6 -0.000093415 -0.000161636 0.000133239 7 1 0.000104029 0.000196997 0.000114815 8 1 -0.000013777 -0.000082821 -0.000058343 9 6 0.000065762 -0.000177424 -0.000041830 10 1 -0.000040912 -0.000072723 0.000019392 11 6 0.000094279 0.000194552 -0.000023949 12 1 0.000040826 -0.000038177 -0.000055224 13 1 -0.000048841 0.000084072 -0.000039294 14 1 -0.000043792 0.000000355 0.000076730 15 6 0.000049445 -0.000174472 0.000057996 16 1 -0.000025768 0.000068245 0.000048435 17 1 -0.000010690 -0.000020563 -0.000037849 18 1 0.000086864 0.000027212 0.000016895 19 8 -0.000195962 0.000774056 -0.000967093 20 8 0.000626281 -0.000828336 0.000970752 21 1 -0.000138350 -0.000028112 -0.000287090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970752 RMS 0.000261554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001180855 RMS 0.000150202 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.86D-05 DEPred=-2.75D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 7.36D-02 DXNew= 8.4853D-01 2.2066D-01 Trust test= 1.40D+00 RLast= 7.36D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00177 0.00276 0.00348 0.00394 0.00745 Eigenvalues --- 0.00832 0.00849 0.01032 0.03975 0.04317 Eigenvalues --- 0.05524 0.05573 0.05603 0.05691 0.05703 Eigenvalues --- 0.05822 0.07054 0.07070 0.07221 0.09605 Eigenvalues --- 0.13021 0.15808 0.15898 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16082 0.16196 0.16473 0.16915 0.21947 Eigenvalues --- 0.22170 0.27487 0.28193 0.29362 0.30320 Eigenvalues --- 0.32863 0.33049 0.33406 0.33606 0.33730 Eigenvalues --- 0.33894 0.34144 0.34179 0.34206 0.34228 Eigenvalues --- 0.34261 0.34331 0.34952 0.36231 0.39805 Eigenvalues --- 0.43227 0.57666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.59501913D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94320 -0.76785 -0.17534 Iteration 1 RMS(Cart)= 0.03271395 RMS(Int)= 0.00053342 Iteration 2 RMS(Cart)= 0.00073385 RMS(Int)= 0.00002343 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00002343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05660 0.00003 0.00102 -0.00024 0.00078 2.05738 R2 2.05888 0.00006 0.00115 -0.00016 0.00099 2.05987 R3 2.05864 0.00010 0.00097 0.00018 0.00115 2.05979 R4 2.87606 -0.00013 0.00118 -0.00077 0.00041 2.87647 R5 2.92104 -0.00001 0.00140 0.00057 0.00197 2.92301 R6 2.87605 -0.00015 0.00025 -0.00081 -0.00056 2.87549 R7 2.71503 0.00041 0.00074 0.00120 0.00194 2.71697 R8 2.06790 -0.00007 0.00087 -0.00081 0.00006 2.06796 R9 2.06685 0.00008 0.00124 0.00006 0.00130 2.06815 R10 2.80962 -0.00009 0.00105 -0.00065 0.00040 2.81001 R11 2.04410 0.00002 0.00078 -0.00030 0.00048 2.04458 R12 2.80512 0.00002 0.00148 -0.00024 0.00124 2.80635 R13 2.07566 0.00004 0.00096 -0.00024 0.00072 2.07637 R14 2.06818 0.00007 0.00106 0.00003 0.00109 2.06927 R15 2.05818 0.00007 0.00092 -0.00003 0.00089 2.05907 R16 2.05839 0.00007 0.00075 -0.00007 0.00068 2.05907 R17 2.05966 0.00004 0.00092 -0.00011 0.00081 2.06047 R18 2.05797 0.00008 0.00095 0.00006 0.00101 2.05897 R19 2.68873 0.00118 -0.00224 0.00322 0.00098 2.68971 R20 1.81689 0.00024 0.00245 -0.00011 0.00234 1.81923 A1 1.89575 0.00007 0.00006 0.00029 0.00035 1.89610 A2 1.89529 0.00002 -0.00042 0.00018 -0.00024 1.89504 A3 1.93738 -0.00012 -0.00038 -0.00127 -0.00165 1.93573 A4 1.89508 0.00003 0.00041 0.00050 0.00091 1.89598 A5 1.92134 -0.00007 0.00080 -0.00096 -0.00016 1.92118 A6 1.91821 0.00008 -0.00046 0.00130 0.00084 1.91906 A7 1.95630 -0.00005 -0.00174 -0.00051 -0.00226 1.95405 A8 1.94169 -0.00004 0.00080 -0.00057 0.00023 1.94192 A9 1.92587 0.00005 0.00059 -0.00004 0.00055 1.92642 A10 1.93831 0.00011 0.00095 0.00149 0.00244 1.94075 A11 1.91154 -0.00005 -0.00005 -0.00065 -0.00071 1.91083 A12 1.78258 -0.00002 -0.00039 0.00035 -0.00004 1.78254 A13 1.87099 -0.00010 -0.00085 -0.00074 -0.00158 1.86940 A14 1.87104 -0.00005 -0.00009 -0.00074 -0.00083 1.87021 A15 2.00060 0.00008 0.00063 0.00057 0.00121 2.00181 A16 1.87647 0.00005 0.00117 0.00098 0.00214 1.87861 A17 1.92077 0.00002 -0.00164 0.00028 -0.00136 1.91941 A18 1.91921 -0.00001 0.00084 -0.00034 0.00050 1.91972 A19 2.07257 0.00000 -0.00002 0.00032 0.00017 2.07274 A20 2.12495 0.00003 0.00012 0.00013 0.00012 2.12508 A21 2.08344 -0.00003 0.00087 0.00027 0.00101 2.08445 A22 1.94890 -0.00004 0.00005 -0.00065 -0.00060 1.94830 A23 1.94331 0.00009 0.00098 0.00074 0.00171 1.94502 A24 1.95649 -0.00006 -0.00020 -0.00030 -0.00050 1.95599 A25 1.85072 -0.00001 -0.00040 -0.00010 -0.00050 1.85021 A26 1.87105 0.00004 -0.00012 0.00045 0.00033 1.87137 A27 1.88837 -0.00002 -0.00037 -0.00011 -0.00048 1.88789 A28 1.91067 0.00004 0.00042 0.00098 0.00140 1.91207 A29 1.93324 0.00000 0.00059 0.00006 0.00065 1.93388 A30 1.92857 -0.00007 -0.00105 -0.00095 -0.00200 1.92657 A31 1.89595 0.00001 0.00061 0.00039 0.00100 1.89695 A32 1.89810 0.00000 -0.00011 -0.00047 -0.00058 1.89751 A33 1.89665 0.00003 -0.00044 -0.00001 -0.00045 1.89620 A34 1.92244 -0.00029 -0.00065 0.00083 0.00019 1.92262 A35 1.77115 -0.00039 0.00026 -0.00050 -0.00024 1.77091 D1 0.97167 -0.00004 0.00630 0.00707 0.01337 0.98503 D2 -3.12951 0.00004 0.00684 0.00821 0.01505 -3.11446 D3 -1.16379 0.00002 0.00716 0.00829 0.01545 -1.14834 D4 -1.12795 0.00000 0.00594 0.00816 0.01410 -1.11385 D5 1.05405 0.00008 0.00648 0.00930 0.01579 1.06984 D6 3.01978 0.00006 0.00680 0.00938 0.01618 3.03596 D7 3.06865 -0.00004 0.00522 0.00733 0.01256 3.08121 D8 -1.03253 0.00004 0.00577 0.00847 0.01424 -1.01829 D9 0.93320 0.00002 0.00608 0.00855 0.01464 0.94784 D10 -1.04658 0.00000 0.00857 0.00440 0.01297 -1.03361 D11 -3.05701 0.00001 0.00768 0.00399 0.01167 -3.04534 D12 1.09078 0.00000 0.00625 0.00460 0.01085 1.10163 D13 3.05274 0.00000 0.00810 0.00440 0.01250 3.06524 D14 1.04230 0.00001 0.00721 0.00399 0.01120 1.05351 D15 -1.09309 0.00001 0.00579 0.00459 0.01038 -1.08271 D16 1.09701 -0.00001 0.00809 0.00354 0.01163 1.10864 D17 -0.91343 0.00000 0.00720 0.00313 0.01033 -0.90310 D18 -3.04882 0.00000 0.00577 0.00374 0.00951 -3.03931 D19 -1.09980 0.00005 0.00646 0.00981 0.01627 -1.08353 D20 3.09306 0.00001 0.00508 0.00866 0.01374 3.10680 D21 0.99025 0.00003 0.00594 0.00926 0.01520 1.00545 D22 1.09225 0.00003 0.00550 0.00983 0.01533 1.10758 D23 -0.99807 0.00000 0.00411 0.00868 0.01279 -0.98528 D24 -3.10088 0.00002 0.00497 0.00929 0.01426 -3.08662 D25 3.12876 0.00002 0.00564 0.00991 0.01555 -3.13887 D26 1.03844 -0.00002 0.00425 0.00876 0.01301 1.05146 D27 -1.06436 0.00000 0.00511 0.00937 0.01448 -1.04988 D28 1.01536 0.00000 -0.00192 0.00384 0.00192 1.01728 D29 -1.14619 0.00007 -0.00008 0.00495 0.00488 -1.14131 D30 3.08126 -0.00003 -0.00094 0.00335 0.00241 3.08366 D31 -1.30676 -0.00010 -0.01391 -0.02773 -0.04164 -1.34840 D32 1.90687 -0.00014 -0.02785 -0.03957 -0.06742 1.83945 D33 0.80341 -0.00016 -0.01580 -0.02808 -0.04389 0.75952 D34 -2.26615 -0.00019 -0.02975 -0.03992 -0.06967 -2.33582 D35 2.86737 -0.00008 -0.01486 -0.02692 -0.04178 2.82558 D36 -0.20219 -0.00012 -0.02881 -0.03876 -0.06756 -0.26975 D37 1.27765 -0.00002 0.00105 -0.00517 -0.00411 1.27354 D38 -0.78740 -0.00003 0.00088 -0.00510 -0.00421 -0.79162 D39 -2.90564 -0.00004 0.00080 -0.00527 -0.00446 -2.91010 D40 -1.79147 -0.00006 -0.01293 -0.01708 -0.03002 -1.82149 D41 2.42666 -0.00007 -0.01311 -0.01701 -0.03013 2.39654 D42 0.30842 -0.00007 -0.01319 -0.01718 -0.03037 0.27805 D43 1.90105 0.00003 0.01077 -0.00818 0.00259 1.90364 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.130640 0.001800 NO RMS Displacement 0.032722 0.001200 NO Predicted change in Energy=-3.071661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.252904 -0.196256 1.964222 2 6 0 0.875166 0.683547 1.445980 3 1 0 -0.001668 1.051902 1.978571 4 1 0 1.644520 1.455411 1.466041 5 6 0 0.510393 0.351000 0.006072 6 6 0 -0.517583 -0.801662 -0.078747 7 1 0 -0.065287 -1.672669 0.405306 8 1 0 -0.647077 -1.041371 -1.138709 9 6 0 -1.836629 -0.504512 0.540100 10 1 0 -1.926063 -0.540834 1.617730 11 6 0 -3.039316 -0.218232 -0.282691 12 1 0 -3.424500 -1.126373 -0.766642 13 1 0 -2.812499 0.482680 -1.092830 14 1 0 -3.851493 0.200135 0.311103 15 6 0 0.017199 1.583836 -0.737076 16 1 0 -0.888040 1.959026 -0.260603 17 1 0 -0.208552 1.344824 -1.776681 18 1 0 0.773874 2.367517 -0.716239 19 8 0 1.687904 -0.000734 -0.740185 20 8 0 2.339727 -1.111040 -0.133371 21 1 0 2.160807 -1.809831 -0.770912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088721 0.000000 3 H 1.769760 1.090034 0.000000 4 H 1.769054 1.089992 1.770718 0.000000 5 C 2.164524 1.522164 2.155046 2.153481 0.000000 6 C 2.770355 2.543696 2.816811 3.486465 1.546790 7 H 2.519453 2.742117 3.146823 3.719339 2.141502 8 H 3.735282 3.460229 3.809958 4.274350 2.142185 9 C 3.415898 3.096116 2.803338 4.100862 2.554526 10 H 3.216306 3.061942 2.523947 4.093540 3.054362 11 C 4.844818 4.373178 3.994228 5.272331 3.606639 12 H 5.495530 5.163200 4.898659 6.111093 4.273535 13 H 5.131668 4.481604 4.202177 5.230588 3.502361 14 H 5.380037 4.884971 4.281018 5.754630 4.375141 15 C 3.463049 2.512442 2.767318 2.741968 1.521642 16 H 3.765465 2.765532 2.573408 3.106250 2.147667 17 H 4.301760 3.463709 3.772337 3.736490 2.163972 18 H 3.739956 2.742482 3.097468 2.520379 2.158123 19 O 2.746138 2.430659 3.369618 2.643800 1.437758 20 O 2.533360 2.803540 3.823708 3.102919 2.345947 21 H 3.302858 3.575530 4.519454 3.991530 2.827854 6 7 8 9 10 6 C 0.000000 7 H 1.094318 0.000000 8 H 1.094417 1.766635 0.000000 9 C 1.486994 2.126126 2.126418 0.000000 10 H 2.220333 2.492691 3.079659 1.081944 0.000000 11 C 2.596367 3.381357 2.670793 1.485059 2.225984 12 H 3.004797 3.599474 2.803522 2.148400 2.876352 13 H 2.818605 3.799620 2.648375 2.143206 3.029931 14 H 3.502932 4.225118 3.729822 2.146776 2.442046 15 C 2.531796 3.452052 2.737570 3.070677 3.719624 16 H 2.791363 3.782798 3.135525 2.758617 3.294681 17 H 2.754248 3.726507 2.508633 3.382034 4.245889 18 H 3.481085 4.276114 3.717271 4.079420 4.603865 19 O 2.437859 2.679774 2.587254 3.783551 4.348819 20 O 2.874529 2.527784 3.152230 4.273569 4.646338 21 H 2.944363 2.521467 2.934283 4.404782 4.900864 11 12 13 14 15 11 C 0.000000 12 H 1.098770 0.000000 13 H 1.095010 1.752140 0.000000 14 H 1.089612 1.761670 1.769284 0.000000 15 C 3.577178 4.380799 3.057172 4.240294 0.000000 16 H 3.060871 4.026089 2.564321 3.493223 1.089610 17 H 3.562075 4.179631 2.826922 4.352032 1.090353 18 H 4.627578 5.462248 4.068968 5.210278 1.089562 19 O 4.754284 5.234925 4.540008 5.641850 2.302635 20 O 5.454677 5.798929 5.477767 6.344127 3.608456 21 H 5.460113 5.626970 5.485710 6.431055 4.014122 16 17 18 19 20 16 H 0.000000 17 H 1.771283 0.000000 18 H 1.770996 1.770762 0.000000 19 O 3.272024 2.545858 2.538629 0.000000 20 O 4.456452 3.901981 3.859014 1.423332 0.000000 21 H 4.874440 4.071520 4.401909 1.870137 0.962693 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 1.249665 -0.190863 1.970514 2 6 0 0.857889 0.685987 1.457719 3 1 0 -0.025485 1.036163 1.991762 4 1 0 1.614292 1.470371 1.483788 5 6 0 0.500156 0.357053 0.015216 6 6 0 -0.508440 -0.811930 -0.078439 7 1 0 -0.042227 -1.678519 0.400311 8 1 0 -0.632855 -1.046671 -1.140119 9 6 0 -1.832870 -0.540867 0.540886 10 1 0 -1.922784 -0.585866 1.618148 11 6 0 -3.039310 -0.269111 -0.281336 12 1 0 -3.408860 -1.180270 -0.771760 13 1 0 -2.823346 0.440867 -1.086531 14 1 0 -3.858929 0.131735 0.314315 15 6 0 -0.012697 1.586465 -0.720258 16 1 0 -0.924528 1.943378 -0.242318 17 1 0 -0.233388 1.350685 -1.761687 18 1 0 0.730832 2.382447 -0.693348 19 8 0 1.684107 0.029915 -0.732039 20 8 0 2.353669 -1.073441 -0.131900 21 1 0 2.187033 -1.770833 -0.774283 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2149607 1.2196195 1.1464865 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.5936038119 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.5799029442 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.008526 -0.000045 -0.003599 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) = -386.795291169 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000104386 0.000185987 -0.000128355 2 6 0.000235999 0.000102665 -0.000093507 3 1 0.000174803 -0.000129244 -0.000182681 4 1 -0.000220234 -0.000169501 0.000046528 5 6 -0.000319700 -0.000196915 0.000243736 6 6 -0.000056076 -0.000396747 0.000192342 7 1 -0.000096313 0.000359416 -0.000224425 8 1 0.000033974 0.000005750 0.000240938 9 6 0.000122618 0.000109496 -0.000107351 10 1 -0.000081972 -0.000067546 -0.000239616 11 6 -0.000104205 0.000046320 0.000038252 12 1 0.000208498 0.000221704 0.000087730 13 1 -0.000122268 -0.000178322 0.000199783 14 1 0.000207335 -0.000126281 -0.000132797 15 6 0.000221317 0.000136335 -0.000134056 16 1 0.000265323 -0.000046936 -0.000093892 17 1 -0.000011598 0.000065347 0.000234841 18 1 -0.000185228 -0.000152794 0.000005622 19 8 -0.000454744 0.000785744 -0.000528102 20 8 0.000245891 -0.001428103 0.000040744 21 1 0.000040965 0.000873628 0.000534267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428103 RMS 0.000305179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000995312 RMS 0.000192528 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.60D-05 DEPred=-3.07D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 8.4853D-01 4.9515D-01 Trust test= 1.17D+00 RLast= 1.65D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00148 0.00267 0.00350 0.00418 0.00716 Eigenvalues --- 0.00831 0.00885 0.01026 0.03971 0.04334 Eigenvalues --- 0.05546 0.05579 0.05641 0.05686 0.05701 Eigenvalues --- 0.05828 0.07055 0.07089 0.07220 0.09597 Eigenvalues --- 0.13034 0.15739 0.15830 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16024 Eigenvalues --- 0.16084 0.16131 0.16471 0.16912 0.21940 Eigenvalues --- 0.22177 0.27233 0.27805 0.29389 0.30235 Eigenvalues --- 0.32866 0.33063 0.33421 0.33603 0.33725 Eigenvalues --- 0.33896 0.34144 0.34182 0.34203 0.34226 Eigenvalues --- 0.34258 0.34337 0.34966 0.35836 0.41668 Eigenvalues --- 0.43167 0.64572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.52660082D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24292 -0.60434 0.28475 0.07666 Iteration 1 RMS(Cart)= 0.00750489 RMS(Int)= 0.00004094 Iteration 2 RMS(Cart)= 0.00004423 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05738 -0.00025 -0.00021 -0.00019 -0.00040 2.05699 R2 2.05987 -0.00027 -0.00021 -0.00020 -0.00041 2.05946 R3 2.05979 -0.00027 -0.00010 -0.00039 -0.00048 2.05930 R4 2.87647 -0.00032 -0.00038 -0.00031 -0.00070 2.87578 R5 2.92301 -0.00006 -0.00011 0.00052 0.00041 2.92342 R6 2.87549 -0.00010 -0.00026 -0.00002 -0.00028 2.87520 R7 2.71697 -0.00022 0.00021 -0.00021 0.00000 2.71697 R8 2.06796 -0.00042 -0.00033 -0.00073 -0.00106 2.06690 R9 2.06815 -0.00024 -0.00017 -0.00008 -0.00025 2.06790 R10 2.81001 -0.00027 -0.00033 -0.00015 -0.00048 2.80953 R11 2.04458 -0.00023 -0.00019 -0.00022 -0.00041 2.04417 R12 2.80635 -0.00027 -0.00029 0.00001 -0.00028 2.80607 R13 2.07637 -0.00030 -0.00020 -0.00038 -0.00058 2.07579 R14 2.06927 -0.00029 -0.00015 -0.00036 -0.00051 2.06876 R15 2.05907 -0.00027 -0.00014 -0.00037 -0.00051 2.05856 R16 2.05907 -0.00028 -0.00012 -0.00044 -0.00056 2.05850 R17 2.06047 -0.00024 -0.00016 -0.00022 -0.00038 2.06009 R18 2.05897 -0.00024 -0.00013 -0.00026 -0.00038 2.05859 R19 2.68971 0.00081 0.00119 0.00068 0.00187 2.69158 R20 1.81923 -0.00100 -0.00038 -0.00066 -0.00104 1.81818 A1 1.89610 0.00004 0.00007 -0.00018 -0.00011 1.89599 A2 1.89504 0.00000 0.00011 0.00007 0.00018 1.89523 A3 1.93573 -0.00002 -0.00027 -0.00005 -0.00032 1.93540 A4 1.89598 0.00001 0.00007 0.00013 0.00021 1.89619 A5 1.92118 -0.00012 -0.00036 -0.00033 -0.00069 1.92049 A6 1.91906 0.00010 0.00038 0.00036 0.00074 1.91980 A7 1.95405 -0.00001 0.00014 -0.00021 -0.00007 1.95398 A8 1.94192 -0.00009 -0.00027 0.00016 -0.00011 1.94181 A9 1.92642 0.00001 -0.00007 -0.00058 -0.00065 1.92577 A10 1.94075 0.00020 0.00019 0.00228 0.00247 1.94322 A11 1.91083 -0.00005 -0.00014 -0.00028 -0.00041 1.91042 A12 1.78254 -0.00007 0.00014 -0.00149 -0.00135 1.78119 A13 1.86940 -0.00012 -0.00007 -0.00105 -0.00111 1.86829 A14 1.87021 -0.00004 -0.00016 0.00002 -0.00014 1.87007 A15 2.00181 0.00020 0.00003 0.00146 0.00149 2.00330 A16 1.87861 0.00001 0.00008 -0.00011 -0.00002 1.87859 A17 1.91941 0.00000 0.00032 -0.00074 -0.00042 1.91899 A18 1.91972 -0.00006 -0.00020 0.00032 0.00012 1.91983 A19 2.07274 0.00004 0.00005 0.00007 0.00015 2.07289 A20 2.12508 0.00007 -0.00002 0.00027 0.00029 2.12536 A21 2.08445 -0.00012 -0.00010 -0.00055 -0.00062 2.08383 A22 1.94830 -0.00012 -0.00017 -0.00079 -0.00096 1.94734 A23 1.94502 0.00011 0.00004 0.00117 0.00121 1.94623 A24 1.95599 -0.00001 -0.00006 -0.00001 -0.00007 1.95592 A25 1.85021 -0.00002 0.00004 -0.00058 -0.00054 1.84967 A26 1.87137 0.00007 0.00013 0.00027 0.00040 1.87177 A27 1.88789 -0.00002 0.00003 -0.00011 -0.00008 1.88782 A28 1.91207 0.00000 0.00017 -0.00007 0.00010 1.91218 A29 1.93388 0.00004 -0.00008 0.00078 0.00071 1.93459 A30 1.92657 0.00002 -0.00009 -0.00031 -0.00040 1.92617 A31 1.89695 -0.00002 0.00001 0.00013 0.00014 1.89709 A32 1.89751 -0.00004 -0.00009 -0.00058 -0.00067 1.89684 A33 1.89620 0.00000 0.00007 0.00003 0.00010 1.89630 A34 1.92262 -0.00046 0.00030 -0.00163 -0.00132 1.92130 A35 1.77091 -0.00044 -0.00022 -0.00220 -0.00243 1.76849 D1 0.98503 -0.00011 0.00084 0.00297 0.00380 0.98884 D2 -3.11446 0.00008 0.00099 0.00594 0.00693 -3.10754 D3 -1.14834 -0.00004 0.00096 0.00388 0.00485 -1.14349 D4 -1.11385 -0.00006 0.00116 0.00344 0.00460 -1.10925 D5 1.06984 0.00013 0.00131 0.00641 0.00772 1.07756 D6 3.03596 0.00001 0.00129 0.00436 0.00564 3.04161 D7 3.08121 -0.00006 0.00105 0.00326 0.00431 3.08552 D8 -1.01829 0.00013 0.00121 0.00623 0.00743 -1.01085 D9 0.94784 0.00001 0.00118 0.00417 0.00535 0.95319 D10 -1.03361 -0.00003 0.00000 0.00386 0.00387 -1.02974 D11 -3.04534 0.00004 0.00002 0.00449 0.00451 -3.04083 D12 1.10163 0.00002 0.00038 0.00310 0.00348 1.10511 D13 3.06524 -0.00005 0.00010 0.00206 0.00217 3.06741 D14 1.05351 0.00002 0.00012 0.00269 0.00281 1.05631 D15 -1.08271 -0.00001 0.00048 0.00130 0.00178 -1.08093 D16 1.10864 -0.00005 -0.00009 0.00278 0.00270 1.11133 D17 -0.90310 0.00001 -0.00008 0.00341 0.00333 -0.89976 D18 -3.03931 -0.00001 0.00029 0.00202 0.00231 -3.03701 D19 -1.08353 -0.00001 0.00140 0.00705 0.00845 -1.07508 D20 3.10680 -0.00001 0.00132 0.00644 0.00777 3.11456 D21 1.00545 -0.00005 0.00134 0.00609 0.00744 1.01289 D22 1.10758 0.00006 0.00153 0.00862 0.01015 1.11772 D23 -0.98528 0.00006 0.00145 0.00801 0.00946 -0.97582 D24 -3.08662 0.00002 0.00147 0.00767 0.00913 -3.07749 D25 -3.13887 0.00005 0.00153 0.00848 0.01000 -3.12886 D26 1.05146 0.00005 0.00145 0.00787 0.00932 1.06078 D27 -1.04988 0.00001 0.00147 0.00752 0.00899 -1.04089 D28 1.01728 0.00005 0.00117 -0.00015 0.00102 1.01830 D29 -1.14131 0.00009 0.00113 0.00069 0.00183 -1.13948 D30 3.08366 -0.00009 0.00090 -0.00103 -0.00012 3.08354 D31 -1.34840 -0.00004 -0.00466 -0.00908 -0.01374 -1.36214 D32 1.83945 0.00003 -0.00538 -0.00383 -0.00921 1.83024 D33 0.75952 -0.00005 -0.00449 -0.00998 -0.01447 0.74505 D34 -2.33582 0.00002 -0.00521 -0.00473 -0.00994 -2.34576 D35 2.82558 -0.00008 -0.00432 -0.01037 -0.01468 2.81090 D36 -0.26975 -0.00001 -0.00504 -0.00512 -0.01016 -0.27991 D37 1.27354 -0.00009 -0.00144 -0.00870 -0.01015 1.26339 D38 -0.79162 -0.00005 -0.00141 -0.00822 -0.00964 -0.80126 D39 -2.91010 -0.00009 -0.00144 -0.00892 -0.01036 -2.92046 D40 -1.82149 -0.00001 -0.00218 -0.00344 -0.00562 -1.82711 D41 2.39654 0.00002 -0.00215 -0.00296 -0.00510 2.39143 D42 0.27805 -0.00002 -0.00217 -0.00365 -0.00582 0.27223 D43 1.90364 -0.00005 -0.00232 0.00863 0.00631 1.90995 Item Value Threshold Converged? Maximum Force 0.000995 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.027117 0.001800 NO RMS Displacement 0.007504 0.001200 NO Predicted change in Energy=-6.581877D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.258993 -0.192401 1.961931 2 6 0 0.875768 0.685453 1.444857 3 1 0 -0.001844 1.048795 1.979160 4 1 0 1.640893 1.461186 1.463508 5 6 0 0.508900 0.350849 0.006348 6 6 0 -0.517957 -0.803339 -0.075172 7 1 0 -0.064507 -1.670942 0.412635 8 1 0 -0.645490 -1.047505 -1.134218 9 6 0 -1.838263 -0.507453 0.540976 10 1 0 -1.932303 -0.553272 1.617635 11 6 0 -3.038065 -0.215147 -0.283639 12 1 0 -3.416247 -1.118605 -0.780992 13 1 0 -2.811500 0.496869 -1.083740 14 1 0 -3.854647 0.191567 0.311714 15 6 0 0.017074 1.583073 -0.738414 16 1 0 -0.881869 1.965739 -0.256675 17 1 0 -0.217886 1.341613 -1.775198 18 1 0 0.778203 2.362328 -0.726096 19 8 0 1.685850 -0.001534 -0.740492 20 8 0 2.337086 -1.112331 -0.131623 21 1 0 2.161595 -1.808574 -0.772065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088510 0.000000 3 H 1.769343 1.089817 0.000000 4 H 1.768792 1.089737 1.770465 0.000000 5 C 2.163808 1.521795 2.154061 2.153502 0.000000 6 C 2.771387 2.543514 2.813727 3.486581 1.547008 7 H 2.517549 2.739013 3.139251 3.717923 2.140445 8 H 3.734220 3.459624 3.808134 4.274255 2.142172 9 C 3.422187 3.099353 2.804054 4.102576 2.555716 10 H 3.230036 3.074013 2.534560 4.104817 3.061561 11 C 4.848485 4.372284 3.992049 5.268326 3.603527 12 H 5.499031 5.160467 4.896347 6.104733 4.264502 13 H 5.130313 4.474965 4.192869 5.219404 3.497809 14 H 5.387018 4.889250 4.284777 5.756694 4.377119 15 C 3.462158 2.511921 2.769661 2.738632 1.521493 16 H 3.763386 2.761093 2.571807 3.094823 2.147391 17 H 4.301222 3.463435 3.771952 3.736118 2.164194 18 H 3.739423 2.744898 3.106807 2.520050 2.157555 19 O 2.742578 2.429801 3.368681 2.645598 1.437760 20 O 2.528147 2.802278 3.820532 3.106786 2.345675 21 H 3.301733 3.576068 4.518215 3.995028 2.828504 6 7 8 9 10 6 C 0.000000 7 H 1.093758 0.000000 8 H 1.094285 1.766060 0.000000 9 C 1.486740 2.125179 2.126179 0.000000 10 H 2.220024 2.487945 3.077799 1.081729 0.000000 11 C 2.596223 3.383221 2.672212 1.484910 2.225283 12 H 2.999609 3.600553 2.794086 2.147356 2.876648 13 H 2.822780 3.805852 2.660683 2.143724 3.028731 14 H 3.503287 4.224250 3.731582 2.146391 2.440414 15 C 2.533992 3.452562 2.741459 3.073991 3.730283 16 H 2.798780 3.787018 3.147316 2.769047 3.310871 17 H 2.753353 3.726342 2.510296 3.377770 4.247485 18 H 3.482123 4.274825 3.717584 4.084974 4.619593 19 O 2.437685 2.679623 2.585387 3.783846 4.353873 20 O 2.872269 2.525057 3.147246 4.272213 4.647594 21 H 2.945531 2.525468 2.930888 4.406343 4.903718 11 12 13 14 15 11 C 0.000000 12 H 1.098461 0.000000 13 H 1.094742 1.751322 0.000000 14 H 1.089343 1.761463 1.768801 0.000000 15 C 3.574114 4.369047 3.049577 4.246091 0.000000 16 H 3.066949 4.026308 2.562244 3.508300 1.089314 17 H 3.549881 4.155794 2.813990 4.347855 1.090152 18 H 4.626343 5.450992 4.061258 5.220398 1.089361 19 O 4.750760 5.223110 4.537883 5.642831 2.301260 20 O 5.451632 5.789866 5.477589 6.343048 3.607749 21 H 5.460223 5.620361 5.490344 6.431976 4.012901 16 17 18 19 20 16 H 0.000000 17 H 1.770965 0.000000 18 H 1.770163 1.770500 0.000000 19 O 3.270691 2.549288 2.532167 0.000000 20 O 4.455538 3.905261 3.854448 1.424324 0.000000 21 H 4.875832 4.073314 4.394577 1.868883 0.962142 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 1.256721 -0.195438 1.966894 2 6 0 0.859235 0.681637 1.459352 3 1 0 -0.024802 1.024142 1.996817 4 1 0 1.611204 1.469846 1.487526 5 6 0 0.499240 0.357174 0.016789 6 6 0 -0.508015 -0.813098 -0.078782 7 1 0 -0.040462 -1.678415 0.399683 8 1 0 -0.630545 -1.047405 -1.140642 9 6 0 -1.833619 -0.546391 0.539309 10 1 0 -1.927774 -0.605927 1.615287 11 6 0 -3.037473 -0.264983 -0.283188 12 1 0 -3.400009 -1.168992 -0.791076 13 1 0 -2.822234 0.459719 -1.074982 14 1 0 -3.861269 0.121221 0.315874 15 6 0 -0.012595 1.589292 -0.714544 16 1 0 -0.918241 1.951352 -0.229444 17 1 0 -0.242601 1.355635 -1.754223 18 1 0 0.735325 2.381026 -0.692666 19 8 0 1.682566 0.033049 -0.732769 20 8 0 2.351862 -1.073458 -0.135788 21 1 0 2.188626 -1.765278 -0.784214 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2129408 1.2206257 1.1470325 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.6258880956 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.6121895843 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002038 -0.000077 0.000027 Ang= -0.23 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) = -386.795301557 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000061295 0.000091126 -0.000057082 2 6 0.000064774 0.000057551 -0.000023579 3 1 0.000059192 -0.000054412 -0.000060798 4 1 -0.000102147 -0.000061485 0.000025723 5 6 -0.000063887 -0.000142891 0.000011955 6 6 -0.000025314 -0.000113873 0.000110173 7 1 -0.000007218 0.000111446 -0.000128881 8 1 0.000021120 0.000044220 0.000102814 9 6 0.000100871 0.000178870 -0.000085597 10 1 -0.000042504 -0.000004903 -0.000087161 11 6 -0.000056045 -0.000014142 0.000073276 12 1 0.000104990 0.000068767 0.000005208 13 1 -0.000028511 -0.000042207 0.000088731 14 1 0.000098747 -0.000057933 -0.000060475 15 6 -0.000011882 0.000047499 -0.000055023 16 1 0.000032651 -0.000017036 -0.000046067 17 1 -0.000016244 0.000026338 0.000115680 18 1 -0.000069624 -0.000090940 0.000024778 19 8 -0.000206644 0.000350015 -0.000147696 20 8 0.000163020 -0.000736343 -0.000112500 21 1 0.000045951 0.000360333 0.000306521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736343 RMS 0.000142698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472748 RMS 0.000090092 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.04D-05 DEPred=-6.58D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 8.4853D-01 1.4979D-01 Trust test= 1.58D+00 RLast= 4.99D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00136 0.00258 0.00354 0.00413 0.00690 Eigenvalues --- 0.00799 0.00840 0.01045 0.04010 0.04557 Eigenvalues --- 0.05557 0.05574 0.05602 0.05693 0.05704 Eigenvalues --- 0.05839 0.07054 0.07207 0.07219 0.09617 Eigenvalues --- 0.13032 0.15440 0.15860 0.15988 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16029 Eigenvalues --- 0.16085 0.16235 0.16412 0.17111 0.21951 Eigenvalues --- 0.22746 0.27679 0.28493 0.29359 0.30265 Eigenvalues --- 0.32866 0.33104 0.33579 0.33603 0.33711 Eigenvalues --- 0.33890 0.34130 0.34188 0.34196 0.34225 Eigenvalues --- 0.34282 0.34373 0.34720 0.35169 0.38446 Eigenvalues --- 0.45011 0.55839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.54801693D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22251 -0.00304 -0.67129 0.34901 0.10282 Iteration 1 RMS(Cart)= 0.00471041 RMS(Int)= 0.00002186 Iteration 2 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000767 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 -0.00012 -0.00042 0.00004 -0.00038 2.05661 R2 2.05946 -0.00010 -0.00044 0.00016 -0.00027 2.05918 R3 2.05930 -0.00011 -0.00033 -0.00009 -0.00042 2.05888 R4 2.87578 -0.00011 -0.00069 0.00028 -0.00041 2.87537 R5 2.92342 -0.00024 -0.00024 -0.00047 -0.00071 2.92271 R6 2.87520 -0.00003 -0.00036 0.00031 -0.00005 2.87515 R7 2.71697 -0.00002 0.00013 0.00004 0.00017 2.71714 R8 2.06690 -0.00015 -0.00065 -0.00001 -0.00066 2.06624 R9 2.06790 -0.00011 -0.00038 0.00010 -0.00028 2.06761 R10 2.80953 -0.00016 -0.00057 0.00008 -0.00049 2.80904 R11 2.04417 -0.00008 -0.00037 0.00011 -0.00025 2.04392 R12 2.80607 -0.00017 -0.00054 0.00012 -0.00042 2.80565 R13 2.07579 -0.00010 -0.00044 0.00010 -0.00035 2.07544 R14 2.06876 -0.00010 -0.00040 0.00005 -0.00035 2.06841 R15 2.05856 -0.00013 -0.00037 -0.00009 -0.00046 2.05810 R16 2.05850 -0.00005 -0.00033 0.00011 -0.00023 2.05828 R17 2.06009 -0.00011 -0.00036 0.00001 -0.00036 2.05973 R18 2.05859 -0.00011 -0.00033 -0.00004 -0.00038 2.05822 R19 2.69158 0.00047 0.00190 0.00002 0.00192 2.69350 R20 1.81818 -0.00047 -0.00091 -0.00009 -0.00100 1.81718 A1 1.89599 0.00001 0.00004 -0.00030 -0.00026 1.89573 A2 1.89523 0.00000 0.00021 0.00005 0.00025 1.89548 A3 1.93540 -0.00001 -0.00028 0.00019 -0.00009 1.93532 A4 1.89619 0.00000 0.00006 -0.00005 0.00002 1.89621 A5 1.92049 -0.00005 -0.00059 0.00008 -0.00051 1.91998 A6 1.91980 0.00005 0.00057 0.00001 0.00058 1.92038 A7 1.95398 0.00003 0.00036 -0.00055 -0.00019 1.95379 A8 1.94181 -0.00003 -0.00039 0.00002 -0.00037 1.94144 A9 1.92577 0.00001 -0.00027 0.00059 0.00032 1.92609 A10 1.94322 -0.00003 0.00056 -0.00043 0.00013 1.94335 A11 1.91042 -0.00001 -0.00019 0.00033 0.00014 1.91056 A12 1.78119 0.00004 -0.00013 0.00014 0.00001 1.78120 A13 1.86829 0.00002 -0.00020 0.00002 -0.00019 1.86810 A14 1.87007 0.00000 -0.00016 -0.00031 -0.00047 1.86960 A15 2.00330 -0.00011 0.00025 -0.00026 -0.00001 2.00328 A16 1.87859 -0.00002 -0.00007 -0.00001 -0.00008 1.87851 A17 1.91899 0.00008 0.00043 0.00025 0.00068 1.91968 A18 1.91983 0.00003 -0.00027 0.00030 0.00003 1.91986 A19 2.07289 0.00005 0.00008 0.00016 0.00028 2.07316 A20 2.12536 -0.00002 0.00003 -0.00008 -0.00001 2.12536 A21 2.08383 -0.00004 -0.00036 -0.00025 -0.00057 2.08326 A22 1.94734 -0.00006 -0.00037 -0.00031 -0.00068 1.94666 A23 1.94623 0.00001 0.00018 0.00031 0.00049 1.94672 A24 1.95592 0.00000 -0.00006 0.00011 0.00005 1.95598 A25 1.84967 0.00001 -0.00002 -0.00031 -0.00033 1.84934 A26 1.87177 0.00005 0.00022 0.00032 0.00054 1.87231 A27 1.88782 0.00000 0.00007 -0.00013 -0.00007 1.88775 A28 1.91218 0.00002 0.00011 0.00000 0.00012 1.91229 A29 1.93459 0.00002 0.00000 0.00045 0.00045 1.93504 A30 1.92617 -0.00004 -0.00003 -0.00038 -0.00041 1.92576 A31 1.89709 -0.00003 -0.00004 -0.00023 -0.00027 1.89682 A32 1.89684 0.00001 -0.00021 0.00002 -0.00018 1.89666 A33 1.89630 0.00002 0.00016 0.00013 0.00029 1.89658 A34 1.92130 0.00001 0.00008 -0.00021 -0.00014 1.92116 A35 1.76849 -0.00007 -0.00085 -0.00025 -0.00110 1.76739 D1 0.98884 0.00000 0.00077 0.00303 0.00379 0.99263 D2 -3.10754 -0.00004 0.00148 0.00206 0.00354 -3.10400 D3 -1.14349 0.00000 0.00095 0.00257 0.00352 -1.13997 D4 -1.10925 0.00003 0.00129 0.00322 0.00451 -1.10474 D5 1.07756 -0.00001 0.00200 0.00225 0.00425 1.08182 D6 3.04161 0.00003 0.00147 0.00277 0.00424 3.04585 D7 3.08552 0.00003 0.00122 0.00322 0.00444 3.08996 D8 -1.01085 -0.00001 0.00193 0.00225 0.00418 -1.00667 D9 0.95319 0.00003 0.00140 0.00276 0.00417 0.95736 D10 -1.02974 -0.00005 -0.00013 -0.00215 -0.00227 -1.03201 D11 -3.04083 -0.00003 0.00013 -0.00200 -0.00186 -3.04270 D12 1.10511 0.00000 0.00044 -0.00198 -0.00154 1.10356 D13 3.06741 -0.00001 -0.00032 -0.00142 -0.00174 3.06567 D14 1.05631 0.00001 -0.00005 -0.00127 -0.00133 1.05499 D15 -1.08093 0.00004 0.00025 -0.00126 -0.00101 -1.08194 D16 1.11133 -0.00003 -0.00036 -0.00154 -0.00190 1.10944 D17 -0.89976 -0.00002 -0.00010 -0.00139 -0.00149 -0.90125 D18 -3.03701 0.00001 0.00021 -0.00137 -0.00117 -3.03817 D19 -1.07508 0.00001 0.00220 0.00140 0.00360 -1.07148 D20 3.11456 0.00002 0.00218 0.00139 0.00357 3.11813 D21 1.01289 0.00001 0.00200 0.00119 0.00319 1.01608 D22 1.11772 0.00000 0.00280 0.00036 0.00317 1.12089 D23 -0.97582 0.00001 0.00278 0.00036 0.00314 -0.97268 D24 -3.07749 -0.00001 0.00260 0.00016 0.00276 -3.07473 D25 -3.12886 -0.00001 0.00276 0.00063 0.00339 -3.12548 D26 1.06078 0.00000 0.00274 0.00063 0.00336 1.06414 D27 -1.04089 -0.00001 0.00255 0.00043 0.00298 -1.03791 D28 1.01830 0.00004 0.00150 0.00134 0.00284 1.02114 D29 -1.13948 0.00001 0.00135 0.00142 0.00277 -1.13671 D30 3.08354 0.00003 0.00086 0.00169 0.00256 3.08609 D31 -1.36214 -0.00005 -0.00529 -0.00302 -0.00831 -1.37045 D32 1.83024 -0.00001 -0.00285 0.00112 -0.00174 1.82850 D33 0.74505 -0.00004 -0.00505 -0.00299 -0.00804 0.73700 D34 -2.34576 0.00000 -0.00262 0.00115 -0.00148 -2.34724 D35 2.81090 0.00000 -0.00505 -0.00266 -0.00771 2.80319 D36 -0.27991 0.00004 -0.00262 0.00148 -0.00114 -0.28105 D37 1.26339 -0.00007 -0.00375 -0.00702 -0.01077 1.25262 D38 -0.80126 -0.00004 -0.00359 -0.00662 -0.01022 -0.81147 D39 -2.92046 -0.00005 -0.00376 -0.00675 -0.01052 -2.93098 D40 -1.82711 -0.00003 -0.00133 -0.00287 -0.00419 -1.83130 D41 2.39143 -0.00001 -0.00117 -0.00247 -0.00364 2.38779 D42 0.27223 -0.00001 -0.00134 -0.00260 -0.00394 0.26829 D43 1.90995 -0.00005 -0.00085 0.00091 0.00006 1.91001 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.019481 0.001800 NO RMS Displacement 0.004709 0.001200 NO Predicted change in Energy=-2.924296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.260643 -0.189033 1.961693 2 6 0 0.874483 0.687118 1.444338 3 1 0 -0.004807 1.046829 1.978046 4 1 0 1.636252 1.465826 1.463361 5 6 0 0.509011 0.350608 0.006147 6 6 0 -0.517610 -0.803350 -0.074450 7 1 0 -0.063673 -1.670538 0.412855 8 1 0 -0.645375 -1.047420 -1.133334 9 6 0 -1.837480 -0.507206 0.541876 10 1 0 -1.933391 -0.560018 1.617915 11 6 0 -3.036870 -0.213215 -0.282339 12 1 0 -3.408618 -1.114003 -0.788893 13 1 0 -2.812767 0.507178 -1.075348 14 1 0 -3.856613 0.183536 0.314947 15 6 0 0.017731 1.582059 -0.740195 16 1 0 -0.879456 1.967332 -0.257533 17 1 0 -0.219874 1.339310 -1.775877 18 1 0 0.780181 2.359780 -0.730540 19 8 0 1.686506 -0.002630 -0.739601 20 8 0 2.335757 -1.115759 -0.130497 21 1 0 2.159753 -1.810036 -0.772135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088309 0.000000 3 H 1.768894 1.089673 0.000000 4 H 1.768609 1.089514 1.770179 0.000000 5 C 2.163405 1.521579 2.153397 2.153568 0.000000 6 C 2.772263 2.542859 2.810493 3.486136 1.546630 7 H 2.519437 2.739094 3.136459 3.718882 2.139721 8 H 3.734826 3.458755 3.804852 4.273763 2.141379 9 C 3.422788 3.097675 2.799339 4.099854 2.555165 10 H 3.233832 3.077277 2.535960 4.107346 3.064696 11 C 4.848183 4.369290 3.986284 5.263527 3.601998 12 H 5.497571 5.155222 4.889896 6.097449 4.257345 13 H 5.128450 4.469565 4.183190 5.211317 3.496906 14 H 5.388589 4.890029 4.283408 5.756274 4.379719 15 C 3.461474 2.511400 2.770526 2.736564 1.521465 16 H 3.762300 2.758916 2.571021 3.088976 2.147363 17 H 4.300836 3.463056 3.771437 3.735488 2.164351 18 H 3.738370 2.745321 3.110705 2.518970 2.157085 19 O 2.741002 2.429964 3.368606 2.648005 1.437850 20 O 2.528230 2.804602 3.821123 3.113562 2.346467 21 H 3.303008 3.577772 4.517797 4.000345 2.828260 6 7 8 9 10 6 C 0.000000 7 H 1.093407 0.000000 8 H 1.094135 1.765603 0.000000 9 C 1.486478 2.125177 2.125859 0.000000 10 H 2.219853 2.486216 3.076674 1.081595 0.000000 11 C 2.595794 3.383339 2.671954 1.484688 2.224613 12 H 2.994138 3.597581 2.785424 2.146538 2.876790 13 H 2.826133 3.809818 2.667907 2.143729 3.027520 14 H 3.503501 4.222981 3.731598 2.146048 2.439135 15 C 2.533769 3.451889 2.740151 3.074174 3.735781 16 H 2.800202 3.788010 3.148103 2.771318 3.318974 17 H 2.752180 3.724800 2.508065 3.376130 4.249873 18 H 3.481394 4.273512 3.715301 4.085438 4.626439 19 O 2.437561 2.678282 2.585397 3.783551 4.355711 20 O 2.870966 2.521958 3.146029 4.270636 4.646657 21 H 2.944224 2.523348 2.929299 4.404755 4.901909 11 12 13 14 15 11 C 0.000000 12 H 1.098277 0.000000 13 H 1.094555 1.750806 0.000000 14 H 1.089101 1.761468 1.768411 0.000000 15 C 3.572566 4.360159 3.046214 4.252027 0.000000 16 H 3.067546 4.021645 2.557061 3.517545 1.089194 17 H 3.546330 4.142580 2.811811 4.351233 1.089963 18 H 4.625048 5.442115 4.057130 5.227709 1.089162 19 O 4.750128 5.215157 4.540494 5.645609 2.301315 20 O 5.450024 5.781983 5.480326 6.342873 3.608768 21 H 5.458445 5.611729 5.494304 6.430610 4.011931 16 17 18 19 20 16 H 0.000000 17 H 1.770545 0.000000 18 H 1.769788 1.770367 0.000000 19 O 3.270674 2.551266 2.530314 0.000000 20 O 4.456365 3.907159 3.854768 1.425339 0.000000 21 H 4.875461 4.072899 4.392301 1.868619 0.961611 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 1.257758 -0.194116 1.966527 2 6 0 0.856849 0.681762 1.460042 3 1 0 -0.029241 1.019013 1.997158 4 1 0 1.604788 1.473417 1.490205 5 6 0 0.499000 0.357587 0.017109 6 6 0 -0.507081 -0.813081 -0.079852 7 1 0 -0.038528 -1.678416 0.396795 8 1 0 -0.629320 -1.045587 -1.141986 9 6 0 -1.832660 -0.548193 0.538445 10 1 0 -1.928863 -0.616649 1.613576 11 6 0 -3.036087 -0.264636 -0.283540 12 1 0 -3.391359 -1.165161 -0.802239 13 1 0 -2.823774 0.469818 -1.066835 14 1 0 -3.863363 0.109867 0.317711 15 6 0 -0.012997 1.589807 -0.713884 16 1 0 -0.917372 1.952962 -0.227502 17 1 0 -0.245109 1.356390 -1.752951 18 1 0 0.735652 2.380608 -0.693099 19 8 0 1.683378 0.034798 -0.731535 20 8 0 2.351399 -1.074571 -0.136019 21 1 0 2.188365 -1.763441 -0.786844 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2113899 1.2214098 1.1474396 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.6542726863 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.6405726725 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000583 0.000181 -0.000193 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795304950 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005616 -0.000026354 0.000001811 2 6 0.000023875 0.000020907 -0.000019340 3 1 -0.000007248 0.000000873 0.000003289 4 1 0.000016506 0.000019347 0.000010901 5 6 0.000029176 -0.000063153 -0.000037439 6 6 0.000003823 -0.000011177 -0.000028390 7 1 0.000002361 -0.000042186 0.000000634 8 1 -0.000012312 -0.000003413 -0.000014436 9 6 -0.000010576 0.000046209 0.000013139 10 1 0.000005068 0.000040820 0.000008849 11 6 -0.000020907 -0.000052657 0.000045990 12 1 0.000027851 -0.000014602 -0.000046240 13 1 0.000010952 0.000054992 -0.000016109 14 1 -0.000001902 -0.000007623 0.000004946 15 6 -0.000012020 0.000005138 -0.000009040 16 1 -0.000027019 -0.000003756 0.000013955 17 1 -0.000002253 -0.000011387 -0.000003181 18 1 0.000011151 0.000017998 0.000000993 19 8 -0.000014469 -0.000024779 0.000108339 20 8 -0.000018831 0.000108747 -0.000020555 21 1 -0.000008844 -0.000053943 -0.000018116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108747 RMS 0.000030520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078128 RMS 0.000023397 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.39D-06 DEPred=-2.92D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 8.4853D-01 8.9048D-02 Trust test= 1.16D+00 RLast= 2.97D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00279 0.00355 0.00415 0.00550 Eigenvalues --- 0.00760 0.00861 0.01080 0.03984 0.04529 Eigenvalues --- 0.05549 0.05565 0.05593 0.05688 0.05711 Eigenvalues --- 0.05848 0.07063 0.07182 0.07228 0.09717 Eigenvalues --- 0.13028 0.15522 0.15881 0.15961 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16016 0.16065 Eigenvalues --- 0.16119 0.16255 0.16535 0.17193 0.22012 Eigenvalues --- 0.22734 0.27794 0.28343 0.29352 0.30486 Eigenvalues --- 0.32870 0.33105 0.33584 0.33650 0.33737 Eigenvalues --- 0.33914 0.34127 0.34189 0.34207 0.34224 Eigenvalues --- 0.34283 0.34439 0.34964 0.36702 0.38375 Eigenvalues --- 0.44764 0.55746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.68419062D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03633 0.02343 -0.00020 -0.12039 0.06083 Iteration 1 RMS(Cart)= 0.00334570 RMS(Int)= 0.00000794 Iteration 2 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05661 0.00002 -0.00005 0.00003 -0.00002 2.05659 R2 2.05918 0.00001 -0.00004 0.00000 -0.00005 2.05914 R3 2.05888 0.00003 -0.00003 0.00001 -0.00002 2.05886 R4 2.87537 0.00001 -0.00007 0.00000 -0.00008 2.87529 R5 2.92271 -0.00001 0.00008 -0.00008 0.00001 2.92271 R6 2.87515 0.00001 -0.00004 0.00004 0.00001 2.87516 R7 2.71714 -0.00008 0.00004 -0.00021 -0.00017 2.71697 R8 2.06624 0.00003 -0.00013 0.00001 -0.00012 2.06612 R9 2.06761 0.00002 -0.00002 0.00003 0.00001 2.06763 R10 2.80904 0.00001 -0.00006 -0.00001 -0.00007 2.80896 R11 2.04392 0.00001 -0.00005 -0.00001 -0.00006 2.04386 R12 2.80565 -0.00001 -0.00003 -0.00006 -0.00009 2.80556 R13 2.07544 0.00002 -0.00006 0.00002 -0.00004 2.07540 R14 2.06841 0.00005 -0.00004 0.00010 0.00006 2.06847 R15 2.05810 0.00000 -0.00005 -0.00006 -0.00011 2.05800 R16 2.05828 0.00003 -0.00005 0.00003 -0.00002 2.05826 R17 2.05973 0.00001 -0.00004 -0.00002 -0.00006 2.05967 R18 2.05822 0.00002 -0.00003 0.00001 -0.00002 2.05820 R19 2.69350 -0.00007 0.00027 -0.00018 0.00009 2.69359 R20 1.81718 0.00005 -0.00010 -0.00001 -0.00012 1.81707 A1 1.89573 0.00001 -0.00001 -0.00004 -0.00005 1.89568 A2 1.89548 0.00000 0.00002 0.00004 0.00006 1.89555 A3 1.93532 -0.00002 -0.00008 -0.00013 -0.00021 1.93510 A4 1.89621 0.00000 0.00003 0.00001 0.00004 1.89625 A5 1.91998 0.00000 -0.00011 -0.00004 -0.00015 1.91983 A6 1.92038 0.00002 0.00014 0.00017 0.00031 1.92069 A7 1.95379 0.00004 -0.00005 0.00014 0.00009 1.95388 A8 1.94144 0.00001 -0.00004 -0.00001 -0.00005 1.94139 A9 1.92609 -0.00004 -0.00005 -0.00018 -0.00023 1.92585 A10 1.94335 -0.00005 0.00028 -0.00027 0.00001 1.94336 A11 1.91056 0.00002 -0.00008 0.00025 0.00018 1.91073 A12 1.78120 0.00002 -0.00006 0.00005 0.00000 1.78119 A13 1.86810 0.00003 -0.00011 0.00029 0.00018 1.86828 A14 1.86960 0.00002 -0.00008 -0.00004 -0.00011 1.86949 A15 2.00328 -0.00006 0.00015 -0.00020 -0.00005 2.00323 A16 1.87851 -0.00001 0.00004 -0.00002 0.00002 1.87852 A17 1.91968 0.00002 0.00000 0.00017 0.00018 1.91985 A18 1.91986 0.00000 -0.00001 -0.00018 -0.00020 1.91967 A19 2.07316 0.00003 0.00003 0.00015 0.00019 2.07335 A20 2.12536 -0.00005 0.00002 -0.00025 -0.00024 2.12512 A21 2.08326 0.00002 -0.00004 0.00003 0.00000 2.08326 A22 1.94666 -0.00001 -0.00012 -0.00013 -0.00025 1.94642 A23 1.94672 -0.00002 0.00013 -0.00004 0.00009 1.94681 A24 1.95598 0.00000 0.00000 0.00006 0.00006 1.95603 A25 1.84934 0.00000 -0.00006 -0.00013 -0.00019 1.84915 A26 1.87231 0.00002 0.00007 0.00031 0.00037 1.87268 A27 1.88775 0.00000 -0.00002 -0.00007 -0.00009 1.88766 A28 1.91229 -0.00002 0.00008 -0.00011 -0.00003 1.91226 A29 1.93504 -0.00001 0.00007 -0.00001 0.00006 1.93510 A30 1.92576 0.00001 -0.00009 0.00004 -0.00005 1.92571 A31 1.89682 0.00001 0.00002 -0.00004 -0.00002 1.89680 A32 1.89666 0.00001 -0.00008 0.00002 -0.00006 1.89660 A33 1.89658 0.00000 0.00000 0.00009 0.00009 1.89668 A34 1.92116 0.00001 -0.00004 0.00005 0.00001 1.92117 A35 1.76739 0.00004 -0.00014 0.00015 0.00002 1.76741 D1 0.99263 0.00002 0.00075 0.00079 0.00155 0.99418 D2 -3.10400 -0.00002 0.00105 0.00054 0.00159 -3.10241 D3 -1.13997 0.00000 0.00093 0.00049 0.00143 -1.13854 D4 -1.10474 0.00002 0.00089 0.00096 0.00184 -1.10290 D5 1.08182 -0.00001 0.00119 0.00070 0.00189 1.08370 D6 3.04585 0.00000 0.00106 0.00066 0.00172 3.04757 D7 3.08996 0.00002 0.00083 0.00087 0.00169 3.09165 D8 -1.00667 -0.00002 0.00112 0.00061 0.00174 -1.00494 D9 0.95736 0.00000 0.00100 0.00057 0.00157 0.95893 D10 -1.03201 0.00001 0.00021 0.00209 0.00230 -1.02971 D11 -3.04270 0.00000 0.00025 0.00200 0.00225 -3.04045 D12 1.10356 0.00002 0.00023 0.00239 0.00262 1.10619 D13 3.06567 0.00001 0.00009 0.00220 0.00229 3.06796 D14 1.05499 -0.00001 0.00013 0.00211 0.00224 1.05722 D15 -1.08194 0.00002 0.00011 0.00250 0.00261 -1.07933 D16 1.10944 0.00000 0.00004 0.00214 0.00218 1.11162 D17 -0.90125 -0.00001 0.00009 0.00204 0.00213 -0.89911 D18 -3.03817 0.00001 0.00007 0.00244 0.00251 -3.03566 D19 -1.07148 -0.00002 0.00128 0.00012 0.00140 -1.07009 D20 3.11813 -0.00001 0.00116 0.00024 0.00140 3.11953 D21 1.01608 -0.00002 0.00117 0.00010 0.00127 1.01735 D22 1.12089 0.00000 0.00139 0.00009 0.00149 1.12238 D23 -0.97268 0.00001 0.00127 0.00021 0.00149 -0.97119 D24 -3.07473 0.00000 0.00128 0.00008 0.00136 -3.07337 D25 -3.12548 0.00001 0.00139 0.00030 0.00169 -3.12378 D26 1.06414 0.00002 0.00128 0.00042 0.00170 1.06584 D27 -1.03791 0.00001 0.00128 0.00028 0.00157 -1.03634 D28 1.02114 0.00000 0.00044 -0.00080 -0.00036 1.02078 D29 -1.13671 -0.00003 0.00060 -0.00103 -0.00043 -1.13715 D30 3.08609 0.00001 0.00034 -0.00086 -0.00052 3.08558 D31 -1.37045 -0.00001 -0.00286 -0.00145 -0.00431 -1.37475 D32 1.82850 -0.00001 -0.00322 -0.00001 -0.00324 1.82526 D33 0.73700 0.00001 -0.00289 -0.00109 -0.00398 0.73303 D34 -2.34724 0.00001 -0.00326 0.00035 -0.00291 -2.35015 D35 2.80319 0.00000 -0.00285 -0.00112 -0.00397 2.79922 D36 -0.28105 0.00001 -0.00322 0.00032 -0.00290 -0.28395 D37 1.25262 -0.00004 -0.00126 -0.00522 -0.00648 1.24614 D38 -0.81147 -0.00003 -0.00119 -0.00495 -0.00614 -0.81762 D39 -2.93098 -0.00002 -0.00126 -0.00487 -0.00613 -2.93711 D40 -1.83130 -0.00004 -0.00163 -0.00378 -0.00541 -1.83670 D41 2.38779 -0.00002 -0.00156 -0.00351 -0.00507 2.38272 D42 0.26829 -0.00001 -0.00163 -0.00343 -0.00506 0.26322 D43 1.91001 -0.00002 -0.00157 -0.00206 -0.00363 1.90639 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.014185 0.001800 NO RMS Displacement 0.003346 0.001200 NO Predicted change in Energy=-6.608432D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.264538 -0.187999 1.960416 2 6 0 0.875877 0.687469 1.443797 3 1 0 -0.003351 1.045249 1.978852 4 1 0 1.636071 1.467724 1.461807 5 6 0 0.508678 0.350094 0.006290 6 6 0 -0.517525 -0.804362 -0.072528 7 1 0 -0.063714 -1.670502 0.416612 8 1 0 -0.644679 -1.050418 -1.131033 9 6 0 -1.837860 -0.507235 0.542233 10 1 0 -1.935703 -0.561612 1.617987 11 6 0 -3.035607 -0.211436 -0.283636 12 1 0 -3.403429 -1.110295 -0.796400 13 1 0 -2.811085 0.513922 -1.072031 14 1 0 -3.857919 0.180048 0.313490 15 6 0 0.015926 1.581011 -0.739971 16 1 0 -0.879960 1.966954 -0.255448 17 1 0 -0.224295 1.337462 -1.774828 18 1 0 0.778597 2.358527 -0.732752 19 8 0 1.685487 -0.002750 -0.740550 20 8 0 2.336408 -1.114907 -0.131345 21 1 0 2.157327 -1.810578 -0.770524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088300 0.000000 3 H 1.768837 1.089648 0.000000 4 H 1.768634 1.089503 1.770176 0.000000 5 C 2.163209 1.521539 2.153233 2.153750 0.000000 6 C 2.772816 2.542905 2.809555 3.486335 1.546633 7 H 2.519007 2.738241 3.133615 3.718892 2.139814 8 H 3.734425 3.458625 3.804538 4.273837 2.141302 9 C 3.426080 3.099113 2.799911 4.100521 2.555091 10 H 3.240121 3.081481 2.538939 4.110981 3.066558 11 C 4.850522 4.369412 3.986564 5.262198 3.600185 12 H 5.499143 5.153920 4.889675 6.094443 4.252250 13 H 5.128267 4.466899 4.180139 5.206464 3.494344 14 H 5.393273 4.893250 4.287156 5.758530 4.380692 15 C 3.461288 2.511329 2.771175 2.735970 1.521468 16 H 3.762013 2.758165 2.571008 3.086844 2.147337 17 H 4.300663 3.463007 3.771515 3.735471 2.164377 18 H 3.738194 2.745772 3.112706 2.518906 2.157045 19 O 2.739841 2.429659 3.368327 2.648606 1.437758 20 O 2.526564 2.804065 3.820167 3.114255 2.346438 21 H 3.299677 3.575691 4.514792 4.000284 2.826657 6 7 8 9 10 6 C 0.000000 7 H 1.093344 0.000000 8 H 1.094141 1.765567 0.000000 9 C 1.486438 2.125221 2.125687 0.000000 10 H 2.219910 2.485415 3.076164 1.081563 0.000000 11 C 2.595547 3.383987 2.671799 1.484640 2.224541 12 H 2.990991 3.597072 2.779616 2.146305 2.878287 13 H 2.827949 3.812586 2.672818 2.143776 3.026427 14 H 3.503756 4.222696 3.731703 2.146001 2.438583 15 C 2.533783 3.452008 2.741122 3.072676 3.736263 16 H 2.800894 3.788008 3.150641 2.770465 3.319337 17 H 2.751585 3.725056 2.508619 3.372725 4.248129 18 H 3.481335 4.273593 3.715542 4.084608 4.628241 19 O 2.437642 2.679575 2.584523 3.783386 4.357527 20 O 2.871382 2.523792 3.144903 4.271707 4.649434 21 H 2.941854 2.522287 2.925585 4.402675 4.900796 11 12 13 14 15 11 C 0.000000 12 H 1.098256 0.000000 13 H 1.094587 1.750693 0.000000 14 H 1.089044 1.761648 1.768334 0.000000 15 C 3.568328 4.351816 3.039890 4.251959 0.000000 16 H 3.064799 4.016215 2.550951 3.519228 1.089186 17 H 3.539240 4.129859 2.804216 4.347863 1.089932 18 H 4.621101 5.433794 4.050122 5.228545 1.089151 19 O 4.747742 5.208343 4.538280 5.645686 2.301246 20 O 5.449587 5.778239 5.480388 6.343854 3.608744 21 H 5.455353 5.604736 5.493571 6.428131 4.011161 16 17 18 19 20 16 H 0.000000 17 H 1.770500 0.000000 18 H 1.769734 1.770392 0.000000 19 O 3.270562 2.552091 2.529455 0.000000 20 O 4.456264 3.907986 3.853987 1.425385 0.000000 21 H 4.874439 4.073194 4.391329 1.868629 0.961550 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 1.262111 -0.192928 1.965120 2 6 0 0.858277 0.682153 1.459603 3 1 0 -0.027744 1.017014 1.998275 4 1 0 1.604315 1.475623 1.488779 5 6 0 0.498565 0.357211 0.017348 6 6 0 -0.506659 -0.814340 -0.077870 7 1 0 -0.037827 -1.678564 0.400371 8 1 0 -0.628366 -1.048672 -1.139671 9 6 0 -1.832702 -0.549085 0.539179 10 1 0 -1.930576 -0.619379 1.614008 11 6 0 -3.034784 -0.263978 -0.284149 12 1 0 -3.385912 -1.162461 -0.809129 13 1 0 -2.822578 0.475617 -1.062665 14 1 0 -3.864563 0.104782 0.317100 15 6 0 -0.015509 1.588810 -0.713240 16 1 0 -0.918644 1.952193 -0.224745 17 1 0 -0.250333 1.354644 -1.751496 18 1 0 0.733064 2.379728 -0.694887 19 8 0 1.682232 0.035417 -0.732673 20 8 0 2.352447 -1.072807 -0.137379 21 1 0 2.186499 -1.763099 -0.785868 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2126070 1.2216370 1.1478242 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.6840026178 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.6702961377 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 -0.000166 -0.000202 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795305689 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000010256 -0.000018435 0.000010509 2 6 -0.000034190 -0.000011446 0.000014326 3 1 -0.000022622 0.000016499 0.000024125 4 1 0.000019818 0.000018935 -0.000006556 5 6 0.000066533 0.000018124 -0.000025673 6 6 0.000020937 0.000022929 -0.000049233 7 1 0.000004435 -0.000065833 0.000022199 8 1 -0.000003413 0.000003750 -0.000031124 9 6 -0.000030944 -0.000021057 0.000052561 10 1 0.000021481 0.000062232 0.000028658 11 6 -0.000017061 -0.000053983 0.000014985 12 1 0.000016225 -0.000012984 -0.000041549 13 1 -0.000002071 0.000051969 -0.000022356 14 1 -0.000018193 -0.000003268 0.000012778 15 6 -0.000020501 0.000011134 0.000008590 16 1 -0.000021512 0.000004471 0.000012405 17 1 0.000001617 -0.000009664 -0.000027130 18 1 0.000018553 0.000015639 -0.000002675 19 8 0.000040015 -0.000090928 0.000089792 20 8 -0.000049398 0.000174087 -0.000018643 21 1 0.000000034 -0.000112171 -0.000065988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174087 RMS 0.000041428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125525 RMS 0.000025569 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= -7.39D-07 DEPred=-6.61D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.96D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.00287 0.00342 0.00369 0.00422 Eigenvalues --- 0.00738 0.00928 0.01191 0.04122 0.04569 Eigenvalues --- 0.05560 0.05585 0.05633 0.05685 0.05716 Eigenvalues --- 0.05873 0.07046 0.07182 0.07408 0.09708 Eigenvalues --- 0.13056 0.15559 0.15875 0.15953 0.15995 Eigenvalues --- 0.16000 0.16000 0.16004 0.16053 0.16078 Eigenvalues --- 0.16162 0.16266 0.16681 0.17473 0.21895 Eigenvalues --- 0.22997 0.27731 0.28732 0.29365 0.30481 Eigenvalues --- 0.32862 0.33132 0.33614 0.33670 0.33755 Eigenvalues --- 0.33921 0.34134 0.34190 0.34209 0.34256 Eigenvalues --- 0.34346 0.34573 0.34980 0.36392 0.40357 Eigenvalues --- 0.44844 0.60591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.56360103D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23716 -0.06145 -0.19802 0.00377 0.01854 Iteration 1 RMS(Cart)= 0.00286319 RMS(Int)= 0.00001002 Iteration 2 RMS(Cart)= 0.00001047 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00002 -0.00008 0.00003 -0.00004 2.05655 R2 2.05914 0.00004 -0.00007 0.00004 -0.00003 2.05911 R3 2.05886 0.00003 -0.00009 0.00004 -0.00004 2.05882 R4 2.87529 0.00003 -0.00008 0.00002 -0.00006 2.87523 R5 2.92271 0.00002 -0.00017 0.00012 -0.00005 2.92266 R6 2.87516 0.00003 0.00001 0.00007 0.00008 2.87524 R7 2.71697 0.00000 -0.00005 -0.00015 -0.00019 2.71678 R8 2.06612 0.00006 -0.00012 0.00009 -0.00003 2.06609 R9 2.06763 0.00003 -0.00007 0.00006 0.00000 2.06762 R10 2.80896 0.00005 -0.00010 0.00010 0.00000 2.80896 R11 2.04386 0.00002 -0.00006 0.00000 -0.00005 2.04380 R12 2.80556 0.00003 -0.00011 0.00002 -0.00009 2.80547 R13 2.07540 0.00002 -0.00007 0.00001 -0.00006 2.07534 R14 2.06847 0.00005 -0.00006 0.00015 0.00009 2.06856 R15 2.05800 0.00002 -0.00011 -0.00002 -0.00013 2.05786 R16 2.05826 0.00002 -0.00004 0.00002 -0.00002 2.05824 R17 2.05967 0.00003 -0.00008 0.00003 -0.00006 2.05962 R18 2.05820 0.00002 -0.00008 0.00004 -0.00004 2.05815 R19 2.69359 -0.00011 0.00030 -0.00025 0.00005 2.69364 R20 1.81707 0.00013 -0.00022 0.00012 -0.00010 1.81697 A1 1.89568 0.00000 -0.00006 0.00002 -0.00004 1.89564 A2 1.89555 0.00000 0.00006 0.00002 0.00008 1.89562 A3 1.93510 0.00000 -0.00003 -0.00011 -0.00014 1.93496 A4 1.89625 0.00000 -0.00001 0.00000 -0.00001 1.89625 A5 1.91983 0.00002 -0.00011 0.00002 -0.00009 1.91975 A6 1.92069 -0.00002 0.00014 0.00005 0.00020 1.92089 A7 1.95388 -0.00001 0.00003 0.00000 0.00003 1.95391 A8 1.94139 0.00000 -0.00008 -0.00002 -0.00010 1.94129 A9 1.92585 0.00002 0.00000 -0.00003 -0.00002 1.92583 A10 1.94336 0.00000 -0.00008 0.00010 0.00002 1.94338 A11 1.91073 -0.00001 0.00009 -0.00007 0.00002 1.91075 A12 1.78119 0.00000 0.00003 0.00002 0.00005 1.78125 A13 1.86828 0.00001 0.00006 0.00011 0.00017 1.86846 A14 1.86949 0.00000 -0.00009 0.00008 -0.00001 1.86948 A15 2.00323 0.00001 -0.00007 0.00009 0.00002 2.00325 A16 1.87852 0.00000 -0.00005 -0.00004 -0.00009 1.87843 A17 1.91985 -0.00002 0.00020 -0.00018 0.00002 1.91987 A18 1.91967 0.00000 -0.00005 -0.00006 -0.00011 1.91956 A19 2.07335 0.00001 0.00009 0.00010 0.00018 2.07353 A20 2.12512 -0.00003 -0.00007 -0.00025 -0.00032 2.12480 A21 2.08326 0.00002 -0.00011 0.00012 0.00001 2.08327 A22 1.94642 0.00000 -0.00015 -0.00012 -0.00027 1.94615 A23 1.94681 0.00001 0.00005 0.00006 0.00010 1.94691 A24 1.95603 0.00000 0.00003 0.00004 0.00007 1.95611 A25 1.84915 -0.00001 -0.00008 -0.00016 -0.00024 1.84891 A26 1.87268 0.00001 0.00017 0.00031 0.00048 1.87316 A27 1.88766 -0.00001 -0.00002 -0.00012 -0.00014 1.88752 A28 1.91226 0.00000 -0.00002 -0.00003 -0.00004 1.91222 A29 1.93510 -0.00001 0.00007 -0.00005 0.00002 1.93512 A30 1.92571 0.00000 -0.00004 0.00002 -0.00002 1.92569 A31 1.89680 0.00001 -0.00007 0.00005 -0.00002 1.89678 A32 1.89660 0.00000 -0.00002 0.00000 -0.00002 1.89657 A33 1.89668 0.00000 0.00008 0.00001 0.00009 1.89677 A34 1.92117 0.00005 0.00000 0.00015 0.00016 1.92133 A35 1.76741 0.00007 -0.00013 0.00036 0.00023 1.76764 D1 0.99418 0.00000 0.00070 0.00039 0.00109 0.99527 D2 -3.10241 0.00000 0.00056 0.00050 0.00107 -3.10134 D3 -1.13854 0.00001 0.00056 0.00050 0.00106 -1.13748 D4 -1.10290 -0.00001 0.00087 0.00042 0.00129 -1.10161 D5 1.08370 -0.00001 0.00073 0.00053 0.00126 1.08496 D6 3.04757 0.00000 0.00073 0.00053 0.00126 3.04883 D7 3.09165 0.00000 0.00085 0.00037 0.00122 3.09287 D8 -1.00494 -0.00001 0.00072 0.00048 0.00120 -1.00374 D9 0.95893 0.00000 0.00071 0.00048 0.00119 0.96012 D10 -1.02971 0.00000 -0.00018 0.00026 0.00008 -1.02963 D11 -3.04045 -0.00001 -0.00011 0.00022 0.00011 -3.04034 D12 1.10619 -0.00001 0.00007 0.00017 0.00025 1.10643 D13 3.06796 0.00000 -0.00004 0.00022 0.00017 3.06813 D14 1.05722 0.00000 0.00003 0.00017 0.00020 1.05742 D15 -1.07933 -0.00001 0.00021 0.00013 0.00034 -1.07899 D16 1.11162 0.00001 -0.00009 0.00018 0.00009 1.11171 D17 -0.89911 0.00000 -0.00002 0.00013 0.00011 -0.89900 D18 -3.03566 -0.00001 0.00016 0.00009 0.00025 -3.03541 D19 -1.07009 0.00001 0.00047 0.00065 0.00112 -1.06896 D20 3.11953 0.00001 0.00053 0.00064 0.00117 3.12070 D21 1.01735 0.00001 0.00041 0.00065 0.00106 1.01841 D22 1.12238 0.00000 0.00040 0.00071 0.00110 1.12348 D23 -0.97119 0.00000 0.00046 0.00069 0.00115 -0.97004 D24 -3.07337 0.00000 0.00034 0.00070 0.00104 -3.07233 D25 -3.12378 -0.00001 0.00049 0.00068 0.00116 -3.12262 D26 1.06584 -0.00001 0.00054 0.00066 0.00121 1.06705 D27 -1.03634 -0.00001 0.00043 0.00067 0.00110 -1.03524 D28 1.02078 0.00001 0.00036 0.00096 0.00132 1.02209 D29 -1.13715 0.00002 0.00025 0.00103 0.00128 -1.13586 D30 3.08558 0.00001 0.00028 0.00094 0.00122 3.08680 D31 -1.37475 0.00002 -0.00140 0.00013 -0.00127 -1.37603 D32 1.82526 0.00002 0.00038 0.00069 0.00108 1.82634 D33 0.73303 0.00002 -0.00122 0.00020 -0.00102 0.73201 D34 -2.35015 0.00002 0.00056 0.00076 0.00133 -2.34882 D35 2.79922 0.00001 -0.00119 0.00001 -0.00119 2.79803 D36 -0.28395 0.00001 0.00059 0.00057 0.00116 -0.28279 D37 1.24614 -0.00003 -0.00313 -0.00616 -0.00929 1.23686 D38 -0.81762 -0.00002 -0.00296 -0.00591 -0.00887 -0.82648 D39 -2.93711 -0.00002 -0.00299 -0.00582 -0.00881 -2.94592 D40 -1.83670 -0.00003 -0.00134 -0.00559 -0.00693 -1.84363 D41 2.38272 -0.00002 -0.00117 -0.00534 -0.00651 2.37621 D42 0.26322 -0.00002 -0.00120 -0.00525 -0.00645 0.25677 D43 1.90639 0.00001 -0.00104 -0.00012 -0.00115 1.90523 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.014521 0.001800 NO RMS Displacement 0.002863 0.001200 NO Predicted change in Energy=-6.306758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.265836 -0.186983 1.960227 2 6 0 0.876396 0.688155 1.443684 3 1 0 -0.002963 1.045244 1.978954 4 1 0 1.635937 1.469019 1.461439 5 6 0 0.508902 0.350185 0.006426 6 6 0 -0.517672 -0.803950 -0.071716 7 1 0 -0.064285 -1.670066 0.417819 8 1 0 -0.644937 -1.050539 -1.130082 9 6 0 -1.837955 -0.505998 0.542755 10 1 0 -1.936389 -0.560766 1.618407 11 6 0 -3.035557 -0.211723 -0.283783 12 1 0 -3.397366 -1.109639 -0.802374 13 1 0 -2.813288 0.519101 -1.067823 14 1 0 -3.860952 0.172364 0.313765 15 6 0 0.016431 1.581000 -0.740277 16 1 0 -0.878581 1.968072 -0.255069 17 1 0 -0.225152 1.336883 -1.774653 18 1 0 0.779768 2.357841 -0.734405 19 8 0 1.685432 -0.003356 -0.740327 20 8 0 2.335307 -1.116519 -0.131779 21 1 0 2.154874 -1.811959 -0.770749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088277 0.000000 3 H 1.768780 1.089632 0.000000 4 H 1.768645 1.089480 1.770141 0.000000 5 C 2.163062 1.521508 2.153132 2.153848 0.000000 6 C 2.773147 2.542880 2.808859 3.486400 1.546605 7 H 2.519480 2.738336 3.132700 3.719375 2.139907 8 H 3.734541 3.458581 3.804016 4.273937 2.141266 9 C 3.427027 3.099254 2.799324 4.100316 2.555080 10 H 3.242037 3.082547 2.539173 4.111713 3.067208 11 C 4.851616 4.370046 3.987051 5.262466 3.600438 12 H 5.498065 5.151882 4.888894 6.091672 4.247844 13 H 5.129025 4.466544 4.178230 5.205297 3.495639 14 H 5.396659 4.897471 4.291720 5.763181 4.384257 15 C 3.461142 2.511254 2.771575 2.735488 1.521512 16 H 3.761692 2.757516 2.570833 3.085167 2.147335 17 H 4.300528 3.462939 3.771470 3.735425 2.164405 18 H 3.738106 2.746135 3.114145 2.518881 2.157054 19 O 2.739119 2.429533 3.368193 2.649172 1.437655 20 O 2.526717 2.804880 3.820460 3.116484 2.346503 21 H 3.299875 3.576142 4.514503 4.002097 2.826321 6 7 8 9 10 6 C 0.000000 7 H 1.093326 0.000000 8 H 1.094139 1.765494 0.000000 9 C 1.486438 2.125222 2.125607 0.000000 10 H 2.220003 2.485303 3.076023 1.081533 0.000000 11 C 2.595274 3.383411 2.671123 1.484592 2.224483 12 H 2.986628 3.593381 2.772500 2.146048 2.880260 13 H 2.830644 3.815312 2.677573 2.143843 3.025045 14 H 3.504184 4.221381 3.731346 2.145956 2.437932 15 C 2.533817 3.452121 2.741233 3.072536 3.736852 16 H 2.801424 3.788391 3.151547 2.770910 3.320225 17 H 2.751132 3.724856 2.508281 3.371605 4.247618 18 H 3.481297 4.273650 3.715293 4.084750 4.629417 19 O 2.437552 2.679689 2.584399 3.783280 4.357972 20 O 2.870679 2.523195 3.143694 4.271282 4.649666 21 H 2.940618 2.521407 2.923665 4.401535 4.900203 11 12 13 14 15 11 C 0.000000 12 H 1.098224 0.000000 13 H 1.094635 1.750544 0.000000 14 H 1.088974 1.761877 1.768223 0.000000 15 C 3.568876 4.347115 3.040103 4.257859 0.000000 16 H 3.066737 4.014490 2.550133 3.527418 1.089173 17 H 3.538255 4.122346 2.804786 4.351625 1.089903 18 H 4.621950 5.429225 4.049961 5.235576 1.089128 19 O 4.747587 5.202168 4.540782 5.648395 2.301250 20 O 5.448664 5.771766 5.482651 6.344553 3.608887 21 H 5.453298 5.596573 5.495883 6.426809 4.010741 16 17 18 19 20 16 H 0.000000 17 H 1.770453 0.000000 18 H 1.769690 1.770405 0.000000 19 O 3.270499 2.552724 2.528935 0.000000 20 O 4.456341 3.908218 3.854094 1.425412 0.000000 21 H 4.874055 4.072782 4.390839 1.868782 0.961497 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 1.263399 -0.189909 1.965107 2 6 0 0.858714 0.684329 1.458863 3 1 0 -0.027476 1.018883 1.997416 4 1 0 1.604002 1.478504 1.487098 5 6 0 0.498791 0.357449 0.017131 6 6 0 -0.506684 -0.813988 -0.076381 7 1 0 -0.038198 -1.677721 0.403044 8 1 0 -0.628438 -1.049823 -1.137842 9 6 0 -1.832735 -0.547491 0.540114 10 1 0 -1.931213 -0.617229 1.614894 11 6 0 -3.034651 -0.264764 -0.284190 12 1 0 -3.379669 -1.162632 -0.814181 13 1 0 -2.824859 0.479525 -1.058946 14 1 0 -3.867435 0.096992 0.317032 15 6 0 -0.015112 1.588246 -0.715019 16 1 0 -0.917445 1.953107 -0.226176 17 1 0 -0.251234 1.352523 -1.752598 18 1 0 0.734057 2.378612 -0.698711 19 8 0 1.682246 0.034404 -0.732488 20 8 0 2.351535 -1.074230 -0.136852 21 1 0 2.184322 -1.764918 -0.784515 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2114200 1.2218387 1.1478913 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.6871859416 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.6734797869 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000534 -0.000012 0.000052 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795306569 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000023003 -0.000030327 0.000024687 2 6 -0.000058190 -0.000034177 0.000028103 3 1 -0.000028854 0.000024773 0.000037027 4 1 0.000033302 0.000023025 -0.000017058 5 6 0.000047279 0.000035184 -0.000006427 6 6 0.000013936 0.000060693 -0.000050681 7 1 0.000010755 -0.000062440 0.000038419 8 1 -0.000002557 0.000007299 -0.000040366 9 6 -0.000054555 -0.000091341 0.000049112 10 1 0.000041697 0.000083934 0.000045712 11 6 -0.000002550 -0.000043859 -0.000007098 12 1 -0.000000878 -0.000013613 -0.000037469 13 1 0.000003342 0.000061357 -0.000031662 14 1 -0.000038979 0.000001959 0.000021985 15 6 -0.000025693 -0.000024689 0.000021448 16 1 -0.000030608 0.000006009 0.000018228 17 1 0.000004496 -0.000008813 -0.000046623 18 1 0.000029773 0.000024236 -0.000004013 19 8 0.000096200 -0.000135547 0.000024025 20 8 -0.000039678 0.000251155 0.000053400 21 1 -0.000021242 -0.000134816 -0.000120748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251155 RMS 0.000056338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182282 RMS 0.000033522 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -8.80D-07 DEPred=-6.31D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 2.04D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00225 0.00294 0.00358 0.00423 Eigenvalues --- 0.00738 0.01072 0.01319 0.04161 0.04594 Eigenvalues --- 0.05566 0.05586 0.05685 0.05692 0.05750 Eigenvalues --- 0.05913 0.07032 0.07196 0.07419 0.09696 Eigenvalues --- 0.13056 0.15320 0.15915 0.15971 0.15997 Eigenvalues --- 0.16000 0.16000 0.16013 0.16054 0.16116 Eigenvalues --- 0.16204 0.16282 0.17272 0.17822 0.21794 Eigenvalues --- 0.23048 0.27786 0.29026 0.29477 0.30387 Eigenvalues --- 0.32868 0.33148 0.33606 0.33667 0.33773 Eigenvalues --- 0.33929 0.34141 0.34196 0.34211 0.34257 Eigenvalues --- 0.34365 0.34674 0.34944 0.35632 0.42260 Eigenvalues --- 0.45279 0.64205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.28727288D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.47624 -1.10426 -0.46156 0.00708 0.08250 Iteration 1 RMS(Cart)= 0.00655626 RMS(Int)= 0.00005465 Iteration 2 RMS(Cart)= 0.00005727 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05655 0.00004 0.00000 0.00002 0.00002 2.05656 R2 2.05911 0.00005 0.00000 0.00001 0.00001 2.05912 R3 2.05882 0.00004 0.00000 -0.00001 -0.00001 2.05881 R4 2.87523 0.00006 -0.00002 0.00008 0.00006 2.87529 R5 2.92266 0.00002 -0.00005 -0.00005 -0.00009 2.92257 R6 2.87524 0.00001 0.00015 0.00002 0.00017 2.87541 R7 2.71678 0.00006 -0.00037 0.00014 -0.00023 2.71655 R8 2.06609 0.00007 0.00005 0.00000 0.00005 2.06614 R9 2.06762 0.00004 0.00005 -0.00001 0.00004 2.06766 R10 2.80896 0.00006 0.00006 0.00010 0.00016 2.80912 R11 2.04380 0.00004 -0.00005 0.00000 -0.00005 2.04375 R12 2.80547 0.00006 -0.00011 0.00006 -0.00004 2.80543 R13 2.07534 0.00003 -0.00003 -0.00009 -0.00011 2.07523 R14 2.06856 0.00006 0.00023 0.00015 0.00038 2.06894 R15 2.05786 0.00004 -0.00015 -0.00004 -0.00019 2.05768 R16 2.05824 0.00003 0.00002 0.00000 0.00002 2.05826 R17 2.05962 0.00005 -0.00004 0.00002 -0.00002 2.05960 R18 2.05815 0.00004 -0.00001 0.00000 -0.00001 2.05814 R19 2.69364 -0.00015 -0.00022 0.00009 -0.00013 2.69351 R20 1.81697 0.00018 -0.00002 0.00002 0.00001 1.81697 A1 1.89564 -0.00001 -0.00004 0.00001 -0.00003 1.89561 A2 1.89562 0.00000 0.00010 -0.00004 0.00007 1.89569 A3 1.93496 0.00001 -0.00026 0.00004 -0.00022 1.93475 A4 1.89625 0.00000 -0.00001 -0.00003 -0.00004 1.89621 A5 1.91975 0.00003 -0.00008 0.00014 0.00006 1.91980 A6 1.92089 -0.00004 0.00029 -0.00013 0.00016 1.92105 A7 1.95391 -0.00002 0.00010 -0.00006 0.00003 1.95394 A8 1.94129 0.00002 -0.00012 0.00006 -0.00006 1.94123 A9 1.92583 0.00001 -0.00009 0.00003 -0.00006 1.92577 A10 1.94338 -0.00001 -0.00018 -0.00012 -0.00029 1.94309 A11 1.91075 0.00001 0.00011 0.00018 0.00030 1.91105 A12 1.78125 -0.00001 0.00019 -0.00008 0.00010 1.78135 A13 1.86846 0.00000 0.00043 -0.00005 0.00038 1.86883 A14 1.86948 0.00000 -0.00001 0.00000 -0.00001 1.86947 A15 2.00325 0.00001 -0.00012 0.00014 0.00002 2.00327 A16 1.87843 0.00001 -0.00012 0.00000 -0.00012 1.87831 A17 1.91987 -0.00002 0.00007 -0.00006 0.00001 1.91988 A18 1.91956 0.00000 -0.00025 -0.00004 -0.00028 1.91927 A19 2.07353 -0.00001 0.00030 0.00003 0.00034 2.07387 A20 2.12480 -0.00002 -0.00058 -0.00019 -0.00077 2.12403 A21 2.08327 0.00004 0.00012 0.00024 0.00037 2.08364 A22 1.94615 0.00001 -0.00035 -0.00010 -0.00045 1.94569 A23 1.94691 0.00000 0.00004 0.00007 0.00011 1.94703 A24 1.95611 0.00000 0.00013 0.00008 0.00021 1.95632 A25 1.84891 -0.00001 -0.00035 -0.00020 -0.00055 1.84836 A26 1.87316 0.00000 0.00077 0.00031 0.00108 1.87424 A27 1.88752 -0.00001 -0.00023 -0.00018 -0.00042 1.88710 A28 1.91222 -0.00001 -0.00009 -0.00002 -0.00012 1.91211 A29 1.93512 0.00000 -0.00005 0.00005 0.00000 1.93512 A30 1.92569 0.00000 0.00003 -0.00003 -0.00001 1.92569 A31 1.89678 0.00001 -0.00003 0.00003 0.00000 1.89678 A32 1.89657 0.00001 0.00002 0.00000 0.00002 1.89659 A33 1.89677 0.00000 0.00013 -0.00003 0.00010 1.89687 A34 1.92133 0.00002 0.00035 -0.00005 0.00031 1.92164 A35 1.76764 0.00002 0.00064 -0.00032 0.00032 1.76796 D1 0.99527 0.00001 0.00153 0.00045 0.00198 0.99724 D2 -3.10134 0.00000 0.00128 0.00029 0.00157 -3.09977 D3 -1.13748 0.00001 0.00138 0.00024 0.00162 -1.13586 D4 -1.10161 0.00000 0.00180 0.00032 0.00212 -1.09949 D5 1.08496 -0.00001 0.00155 0.00016 0.00171 1.08667 D6 3.04883 -0.00001 0.00165 0.00011 0.00176 3.05059 D7 3.09287 0.00000 0.00168 0.00035 0.00203 3.09490 D8 -1.00374 -0.00001 0.00143 0.00019 0.00162 -1.00212 D9 0.96012 -0.00001 0.00153 0.00014 0.00167 0.96179 D10 -1.02963 0.00001 0.00086 -0.00016 0.00070 -1.02893 D11 -3.04034 0.00000 0.00079 -0.00013 0.00066 -3.03968 D12 1.10643 -0.00001 0.00119 -0.00018 0.00101 1.10745 D13 3.06813 0.00000 0.00108 -0.00010 0.00099 3.06912 D14 1.05742 -0.00001 0.00101 -0.00007 0.00094 1.05837 D15 -1.07899 -0.00001 0.00141 -0.00012 0.00130 -1.07770 D16 1.11171 0.00001 0.00089 -0.00003 0.00085 1.11256 D17 -0.89900 0.00001 0.00082 -0.00001 0.00081 -0.89819 D18 -3.03541 0.00000 0.00122 -0.00006 0.00116 -3.03425 D19 -1.06896 0.00001 0.00116 0.00032 0.00148 -1.06749 D20 3.12070 0.00000 0.00129 0.00026 0.00155 3.12225 D21 1.01841 0.00001 0.00114 0.00028 0.00142 1.01984 D22 1.12348 -0.00001 0.00106 0.00019 0.00125 1.12473 D23 -0.97004 -0.00001 0.00119 0.00014 0.00132 -0.96871 D24 -3.07233 0.00000 0.00104 0.00016 0.00120 -3.07113 D25 -3.12262 -0.00001 0.00122 0.00030 0.00152 -3.12110 D26 1.06705 -0.00001 0.00134 0.00025 0.00160 1.06864 D27 -1.03524 0.00000 0.00120 0.00027 0.00147 -1.03378 D28 1.02209 -0.00002 0.00147 -0.00067 0.00080 1.02289 D29 -1.13586 0.00000 0.00133 -0.00074 0.00060 -1.13526 D30 3.08680 0.00001 0.00139 -0.00064 0.00075 3.08755 D31 -1.37603 0.00003 -0.00160 0.00267 0.00107 -1.37496 D32 1.82634 0.00001 0.00130 0.00107 0.00238 1.82871 D33 0.73201 0.00003 -0.00107 0.00266 0.00159 0.73359 D34 -2.34882 0.00000 0.00183 0.00106 0.00289 -2.34592 D35 2.79803 0.00002 -0.00133 0.00260 0.00127 2.79931 D36 -0.28279 0.00000 0.00158 0.00100 0.00258 -0.28021 D37 1.23686 -0.00001 -0.01432 -0.00747 -0.02179 1.21507 D38 -0.82648 -0.00001 -0.01367 -0.00721 -0.02087 -0.84736 D39 -2.94592 -0.00001 -0.01349 -0.00708 -0.02057 -2.96649 D40 -1.84363 -0.00003 -0.01140 -0.00907 -0.02047 -1.86411 D41 2.37621 -0.00003 -0.01075 -0.00881 -0.01956 2.35665 D42 0.25677 -0.00002 -0.01057 -0.00868 -0.01925 0.23752 D43 1.90523 0.00002 -0.00358 0.00071 -0.00287 1.90236 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.033486 0.001800 NO RMS Displacement 0.006556 0.001200 NO Predicted change in Energy=-1.198198D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.268780 -0.185781 1.959614 2 6 0 0.877946 0.688880 1.443298 3 1 0 -0.001207 1.045191 1.979433 4 1 0 1.636684 1.470539 1.460100 5 6 0 0.509275 0.349923 0.006542 6 6 0 -0.518313 -0.803352 -0.069977 7 1 0 -0.066005 -1.669461 0.420631 8 1 0 -0.645900 -1.051223 -1.128024 9 6 0 -1.838508 -0.503248 0.543835 10 1 0 -1.937273 -0.555193 1.619570 11 6 0 -3.035739 -0.212235 -0.284352 12 1 0 -3.383717 -1.107480 -0.816717 13 1 0 -2.818623 0.531417 -1.057985 14 1 0 -3.868215 0.154644 0.314007 15 6 0 0.016855 1.580498 -0.740773 16 1 0 -0.876759 1.969171 -0.254244 17 1 0 -0.227069 1.335398 -1.774357 18 1 0 0.781130 2.356422 -0.737259 19 8 0 1.685055 -0.004809 -0.740594 20 8 0 2.334435 -1.118406 -0.132474 21 1 0 2.150953 -1.814528 -0.769837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088285 0.000000 3 H 1.768771 1.089637 0.000000 4 H 1.768690 1.089475 1.770117 0.000000 5 C 2.162942 1.521538 2.153204 2.153988 0.000000 6 C 2.773867 2.542892 2.807952 3.486507 1.546556 7 H 2.520203 2.738369 3.131038 3.720114 2.140170 8 H 3.734769 3.458578 3.803534 4.274092 2.141233 9 C 3.429352 3.099892 2.798979 4.100285 2.555126 10 H 3.245130 3.082897 2.537535 4.111228 3.067033 11 C 4.854376 4.371924 3.989264 5.263685 3.601078 12 H 5.495750 5.147460 4.888131 6.085598 4.237589 13 H 5.130997 4.466076 4.174650 5.203120 3.498722 14 H 5.404871 4.907826 4.303542 5.774861 4.392617 15 C 3.461091 2.511301 2.772436 2.734919 1.521603 16 H 3.761426 2.756771 2.570923 3.083019 2.147339 17 H 4.300476 3.462997 3.771760 3.735445 2.164478 18 H 3.738145 2.746798 3.116375 2.518958 2.157124 19 O 2.738095 2.429406 3.368164 2.649915 1.437535 20 O 2.526310 2.805477 3.820541 3.118620 2.346599 21 H 3.298628 3.575691 4.513122 4.003593 2.825370 6 7 8 9 10 6 C 0.000000 7 H 1.093355 0.000000 8 H 1.094158 1.765455 0.000000 9 C 1.486520 2.125323 2.125489 0.000000 10 H 2.220270 2.486100 3.076193 1.081508 0.000000 11 C 2.594766 3.382282 2.669647 1.484568 2.224672 12 H 2.976685 3.585256 2.756033 2.145662 2.886644 13 H 2.837109 3.821920 2.688936 2.144057 3.021059 14 H 3.505287 4.218474 3.730533 2.146008 2.436575 15 C 2.533597 3.452240 2.741379 3.071577 3.735106 16 H 2.801664 3.788459 3.152708 2.770334 3.317874 17 H 2.750269 3.724660 2.507812 3.369179 4.244747 18 H 3.481090 4.273883 3.714990 4.084290 4.628376 19 O 2.437669 2.680620 2.584267 3.783345 4.358275 20 O 2.870773 2.524223 3.142934 4.271917 4.651275 21 H 2.938922 2.520548 2.921185 4.400112 4.899876 11 12 13 14 15 11 C 0.000000 12 H 1.098164 0.000000 13 H 1.094836 1.750293 0.000000 14 H 1.088875 1.762450 1.768039 0.000000 15 C 3.569389 4.335306 3.039922 4.270759 0.000000 16 H 3.069306 4.008366 2.546364 3.544606 1.089184 17 H 3.536087 4.104772 2.806372 4.360434 1.089894 18 H 4.622944 5.417645 4.048670 5.250657 1.089122 19 O 4.747324 5.187883 4.546580 5.654769 2.301324 20 O 5.448210 5.758956 5.489307 6.347667 3.609057 21 H 5.450212 5.579846 5.503015 6.425164 4.010165 16 17 18 19 20 16 H 0.000000 17 H 1.770454 0.000000 18 H 1.769707 1.770460 0.000000 19 O 3.270478 2.553632 2.528339 0.000000 20 O 4.456426 3.908739 3.853953 1.425344 0.000000 21 H 4.873321 4.072602 4.390250 1.868957 0.961500 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 1.266507 -0.185080 1.964746 2 6 0 0.860174 0.687749 1.457374 3 1 0 -0.025870 1.022114 1.996295 4 1 0 1.604425 1.482966 1.483394 5 6 0 0.499126 0.357504 0.016659 6 6 0 -0.507056 -0.813534 -0.073355 7 1 0 -0.039391 -1.676411 0.408472 8 1 0 -0.629085 -1.052351 -1.134136 9 6 0 -1.833108 -0.544285 0.542139 10 1 0 -1.931909 -0.609556 1.617145 11 6 0 -3.034703 -0.266417 -0.284240 12 1 0 -3.365698 -1.162137 -0.826544 13 1 0 -2.830545 0.489338 -1.049628 14 1 0 -3.874329 0.078702 0.317067 15 6 0 -0.015092 1.586780 -0.718008 16 1 0 -0.916141 1.953765 -0.228360 17 1 0 -0.253512 1.348337 -1.754429 18 1 0 0.734815 2.376505 -0.705330 19 8 0 1.681915 0.032419 -0.732900 20 8 0 2.351050 -1.075536 -0.135992 21 1 0 2.180967 -1.768035 -0.780971 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2107307 1.2217841 1.1478786 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.6838517313 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.6701443088 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000948 -0.000089 0.000025 Ang= 0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795308427 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000025303 -0.000022658 0.000029248 2 6 -0.000076500 -0.000063180 0.000032063 3 1 -0.000025578 0.000029546 0.000033465 4 1 0.000040058 0.000017826 -0.000025595 5 6 -0.000003032 0.000099671 0.000050829 6 6 0.000011011 0.000093138 -0.000048502 7 1 0.000019071 -0.000047504 0.000053686 8 1 0.000001684 0.000009132 -0.000033577 9 6 -0.000071931 -0.000217913 0.000020253 10 1 0.000067754 0.000113614 0.000048721 11 6 0.000025378 -0.000014756 -0.000043632 12 1 -0.000017057 0.000003223 -0.000013481 13 1 -0.000001657 0.000051741 -0.000027004 14 1 -0.000050570 0.000000708 0.000026838 15 6 -0.000010746 -0.000057681 0.000043434 16 1 -0.000021424 0.000008453 0.000013982 17 1 0.000009087 -0.000003928 -0.000053083 18 1 0.000030484 0.000025599 -0.000005461 19 8 0.000124629 -0.000149749 -0.000068146 20 8 -0.000049424 0.000247294 0.000107130 21 1 -0.000026539 -0.000122574 -0.000141168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247294 RMS 0.000068463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187971 RMS 0.000037285 Search for a local minimum. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.86D-06 DEPred=-1.20D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 8.4853D-01 1.5300D-01 Trust test= 1.55D+00 RLast= 5.10D-02 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00171 0.00299 0.00359 0.00423 Eigenvalues --- 0.00741 0.01201 0.01427 0.04207 0.04655 Eigenvalues --- 0.05568 0.05585 0.05672 0.05687 0.05787 Eigenvalues --- 0.05912 0.07037 0.07225 0.07481 0.09729 Eigenvalues --- 0.13069 0.15499 0.15921 0.15982 0.15995 Eigenvalues --- 0.16000 0.16002 0.16022 0.16049 0.16132 Eigenvalues --- 0.16246 0.16450 0.17252 0.18297 0.21893 Eigenvalues --- 0.23573 0.28218 0.29166 0.29512 0.30404 Eigenvalues --- 0.32893 0.33204 0.33621 0.33639 0.33763 Eigenvalues --- 0.33936 0.34141 0.34197 0.34217 0.34260 Eigenvalues --- 0.34368 0.34505 0.34796 0.35322 0.41422 Eigenvalues --- 0.46114 0.58996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.89496555D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.35369 -1.87083 0.17836 0.22023 0.11854 Iteration 1 RMS(Cart)= 0.00885194 RMS(Int)= 0.00009775 Iteration 2 RMS(Cart)= 0.00010236 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05656 0.00004 0.00010 -0.00002 0.00008 2.05664 R2 2.05912 0.00005 0.00008 -0.00003 0.00005 2.05917 R3 2.05881 0.00004 0.00007 0.00003 0.00009 2.05890 R4 2.87529 0.00005 0.00018 -0.00003 0.00015 2.87544 R5 2.92257 0.00002 -0.00002 -0.00011 -0.00012 2.92244 R6 2.87541 -0.00002 0.00019 -0.00004 0.00016 2.87557 R7 2.71655 0.00010 -0.00017 0.00001 -0.00016 2.71639 R8 2.06614 0.00007 0.00021 0.00006 0.00027 2.06641 R9 2.06766 0.00003 0.00008 -0.00003 0.00005 2.06771 R10 2.80912 0.00004 0.00029 -0.00010 0.00019 2.80931 R11 2.04375 0.00004 0.00001 -0.00003 -0.00001 2.04374 R12 2.80543 0.00008 0.00007 -0.00002 0.00005 2.80548 R13 2.07523 0.00001 -0.00007 -0.00012 -0.00019 2.07504 R14 2.06894 0.00005 0.00049 0.00017 0.00066 2.06960 R15 2.05768 0.00005 -0.00009 -0.00005 -0.00014 2.05753 R16 2.05826 0.00003 0.00007 0.00001 0.00009 2.05835 R17 2.05960 0.00005 0.00007 -0.00001 0.00006 2.05966 R18 2.05814 0.00004 0.00006 0.00001 0.00007 2.05821 R19 2.69351 -0.00015 -0.00046 0.00016 -0.00030 2.69321 R20 1.81697 0.00019 0.00022 -0.00002 0.00020 1.81717 A1 1.89561 -0.00001 0.00003 0.00003 0.00005 1.89567 A2 1.89569 0.00000 0.00000 -0.00002 -0.00002 1.89567 A3 1.93475 0.00002 -0.00013 0.00001 -0.00013 1.93462 A4 1.89621 0.00001 -0.00006 -0.00002 -0.00008 1.89613 A5 1.91980 0.00003 0.00023 -0.00003 0.00020 1.92000 A6 1.92105 -0.00005 -0.00006 0.00004 -0.00002 1.92103 A7 1.95394 -0.00003 0.00002 0.00013 0.00015 1.95409 A8 1.94123 0.00002 0.00003 0.00006 0.00009 1.94132 A9 1.92577 0.00003 -0.00003 -0.00006 -0.00009 1.92568 A10 1.94309 0.00002 -0.00043 0.00011 -0.00032 1.94277 A11 1.91105 -0.00001 0.00032 -0.00035 -0.00003 1.91102 A12 1.78135 -0.00002 0.00011 0.00008 0.00019 1.78154 A13 1.86883 -0.00002 0.00038 -0.00005 0.00033 1.86916 A14 1.86947 -0.00001 0.00009 0.00005 0.00014 1.86961 A15 2.00327 0.00004 0.00004 0.00006 0.00010 2.00337 A16 1.87831 0.00002 -0.00011 -0.00001 -0.00012 1.87819 A17 1.91988 -0.00003 -0.00014 0.00005 -0.00009 1.91980 A18 1.91927 0.00000 -0.00026 -0.00010 -0.00036 1.91891 A19 2.07387 -0.00005 0.00027 0.00001 0.00028 2.07415 A20 2.12403 0.00001 -0.00080 -0.00010 -0.00090 2.12312 A21 2.08364 0.00004 0.00056 0.00031 0.00087 2.08450 A22 1.94569 0.00003 -0.00031 -0.00009 -0.00040 1.94529 A23 1.94703 0.00001 0.00001 0.00010 0.00011 1.94714 A24 1.95632 0.00000 0.00023 0.00002 0.00024 1.95656 A25 1.84836 -0.00001 -0.00052 -0.00016 -0.00067 1.84769 A26 1.87424 -0.00002 0.00103 0.00033 0.00136 1.87560 A27 1.88710 -0.00001 -0.00045 -0.00020 -0.00065 1.88645 A28 1.91211 0.00000 -0.00014 0.00003 -0.00011 1.91200 A29 1.93512 0.00000 -0.00008 0.00001 -0.00007 1.93505 A30 1.92569 0.00000 0.00006 0.00000 0.00006 1.92575 A31 1.89678 0.00001 0.00005 -0.00003 0.00002 1.89680 A32 1.89659 0.00000 0.00008 -0.00002 0.00006 1.89666 A33 1.89687 -0.00001 0.00003 0.00000 0.00004 1.89691 A34 1.92164 -0.00006 0.00035 -0.00023 0.00011 1.92175 A35 1.76796 -0.00002 0.00044 0.00002 0.00047 1.76842 D1 0.99724 0.00000 0.00114 -0.00067 0.00048 0.99772 D2 -3.09977 0.00001 0.00062 -0.00037 0.00024 -3.09953 D3 -1.13586 0.00001 0.00075 -0.00027 0.00047 -1.13539 D4 -1.09949 -0.00002 0.00104 -0.00068 0.00036 -1.09913 D5 1.08667 -0.00001 0.00052 -0.00039 0.00013 1.08680 D6 3.05059 -0.00001 0.00065 -0.00029 0.00036 3.05094 D7 3.09490 -0.00002 0.00101 -0.00066 0.00035 3.09525 D8 -1.00212 -0.00001 0.00049 -0.00037 0.00012 -1.00200 D9 0.96179 0.00000 0.00062 -0.00027 0.00035 0.96214 D10 -1.02893 0.00001 0.00040 0.00095 0.00135 -1.02757 D11 -3.03968 0.00001 0.00030 0.00096 0.00126 -3.03842 D12 1.10745 -0.00001 0.00054 0.00101 0.00155 1.10900 D13 3.06912 0.00000 0.00068 0.00068 0.00136 3.07048 D14 1.05837 0.00000 0.00057 0.00070 0.00127 1.05964 D15 -1.07770 -0.00002 0.00081 0.00075 0.00156 -1.07613 D16 1.11256 0.00002 0.00060 0.00073 0.00132 1.11389 D17 -0.89819 0.00001 0.00049 0.00074 0.00123 -0.89696 D18 -3.03425 -0.00001 0.00073 0.00079 0.00152 -3.03273 D19 -1.06749 0.00001 0.00052 -0.00006 0.00045 -1.06703 D20 3.12225 0.00000 0.00060 -0.00005 0.00054 3.12280 D21 1.01984 0.00002 0.00057 -0.00007 0.00050 1.02034 D22 1.12473 0.00000 0.00024 0.00024 0.00048 1.12522 D23 -0.96871 -0.00001 0.00032 0.00025 0.00057 -0.96814 D24 -3.07113 0.00000 0.00029 0.00024 0.00053 -3.07060 D25 -3.12110 -0.00001 0.00048 -0.00007 0.00041 -3.12068 D26 1.06864 -0.00002 0.00056 -0.00006 0.00050 1.06914 D27 -1.03378 -0.00001 0.00054 -0.00007 0.00046 -1.03331 D28 1.02289 -0.00002 0.00019 0.00089 0.00108 1.02397 D29 -1.13526 0.00001 -0.00003 0.00100 0.00096 -1.13430 D30 3.08755 0.00000 0.00026 0.00098 0.00124 3.08879 D31 -1.37496 0.00005 0.00455 0.00328 0.00783 -1.36713 D32 1.82871 0.00001 0.00396 -0.00093 0.00304 1.83175 D33 0.73359 0.00003 0.00498 0.00328 0.00826 0.74185 D34 -2.34592 -0.00002 0.00439 -0.00092 0.00347 -2.34245 D35 2.79931 0.00004 0.00460 0.00325 0.00784 2.80715 D36 -0.28021 -0.00001 0.00401 -0.00096 0.00305 -0.27715 D37 1.21507 0.00002 -0.02122 -0.00738 -0.02860 1.18647 D38 -0.84736 0.00000 -0.02038 -0.00718 -0.02756 -0.87492 D39 -2.96649 0.00001 -0.01996 -0.00700 -0.02697 -2.99346 D40 -1.86411 -0.00003 -0.02180 -0.01159 -0.03340 -1.89750 D41 2.35665 -0.00004 -0.02096 -0.01140 -0.03236 2.32429 D42 0.23752 -0.00004 -0.02055 -0.01122 -0.03177 0.20575 D43 1.90236 0.00003 -0.00206 0.00098 -0.00108 1.90128 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.046308 0.001800 NO RMS Displacement 0.008851 0.001200 NO Predicted change in Energy=-1.164140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.270928 -0.185012 1.959511 2 6 0 0.879939 0.689532 1.443027 3 1 0 0.001649 1.046809 1.979988 4 1 0 1.639176 1.470804 1.458373 5 6 0 0.509545 0.349598 0.006860 6 6 0 -0.519114 -0.802752 -0.067856 7 1 0 -0.067957 -1.668778 0.424271 8 1 0 -0.646973 -1.052334 -1.125497 9 6 0 -1.839326 -0.500345 0.545034 10 1 0 -1.936911 -0.543039 1.621276 11 6 0 -3.036189 -0.213624 -0.285224 12 1 0 -3.365904 -1.104601 -0.835855 13 1 0 -2.826395 0.547060 -1.044679 14 1 0 -3.877722 0.130138 0.314052 15 6 0 0.017157 1.579870 -0.741144 16 1 0 -0.875476 1.969783 -0.253707 17 1 0 -0.228472 1.333773 -1.774121 18 1 0 0.782123 2.355173 -0.739592 19 8 0 1.684282 -0.006824 -0.740950 20 8 0 2.332478 -1.121210 -0.133377 21 1 0 2.146946 -1.817656 -0.769953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088327 0.000000 3 H 1.768862 1.089664 0.000000 4 H 1.768750 1.089525 1.770127 0.000000 5 C 2.162951 1.521618 2.153438 2.154079 0.000000 6 C 2.774179 2.543035 2.808155 3.486638 1.546490 7 H 2.520146 2.738247 3.130417 3.720302 2.140463 8 H 3.734684 3.458738 3.804096 4.274235 2.141304 9 C 3.431306 3.101064 2.800351 4.101169 2.555235 10 H 3.245431 3.079878 2.532648 4.107372 3.064032 11 C 4.857048 4.374769 3.993537 5.266543 3.602051 12 H 5.491806 5.141926 4.888553 6.078407 4.224213 13 H 5.133142 4.466082 4.170875 5.201913 3.503316 14 H 5.414375 4.921671 4.320318 5.791634 4.403481 15 C 3.461255 2.511512 2.772896 2.735089 1.521685 16 H 3.761453 2.756706 2.571113 3.082802 2.147366 17 H 4.300572 3.463186 3.772086 3.735760 2.164524 18 H 3.738533 2.747317 3.117222 2.519464 2.157271 19 O 2.737718 2.429328 3.368219 2.649989 1.437450 20 O 2.526567 2.806013 3.820914 3.119756 2.346493 21 H 3.298925 3.576112 4.513273 4.004652 2.825156 6 7 8 9 10 6 C 0.000000 7 H 1.093495 0.000000 8 H 1.094186 1.765514 0.000000 9 C 1.486621 2.125456 2.125340 0.000000 10 H 2.220533 2.488594 3.077026 1.081501 0.000000 11 C 2.594222 3.381014 2.667930 1.484594 2.225235 12 H 2.963975 3.575285 2.734815 2.145326 2.897390 13 H 2.846001 3.831022 2.704528 2.144423 3.014435 14 H 3.506620 4.214565 3.729381 2.146141 2.434902 15 C 2.533336 3.452412 2.741768 3.070517 3.729096 16 H 2.801515 3.788254 3.153637 2.769210 3.310058 17 H 2.749646 3.724782 2.507860 3.367093 4.239093 18 H 3.480939 4.274271 3.715150 4.083655 4.622389 19 O 2.437521 2.681449 2.583740 3.783269 4.356682 20 O 2.870067 2.524459 3.141047 4.271962 4.651965 21 H 2.937830 2.520740 2.918580 4.399416 4.901073 11 12 13 14 15 11 C 0.000000 12 H 1.098065 0.000000 13 H 1.095183 1.750047 0.000000 14 H 1.088799 1.763187 1.767842 0.000000 15 C 3.570351 4.319776 3.040497 4.287802 0.000000 16 H 3.071961 3.999121 2.540839 3.566528 1.089230 17 H 3.534760 4.082829 2.810730 4.373354 1.089926 18 H 4.624357 5.402354 4.047685 5.270209 1.089160 19 O 4.746925 5.168994 4.554695 5.662833 2.301500 20 O 5.446959 5.741543 5.497961 6.350800 3.609145 21 H 5.447272 5.559164 5.513753 6.423830 4.009989 16 17 18 19 20 16 H 0.000000 17 H 1.770532 0.000000 18 H 1.769815 1.770539 0.000000 19 O 3.270588 2.554070 2.528423 0.000000 20 O 4.456421 3.908638 3.854392 1.425187 0.000000 21 H 4.873011 4.072158 4.390463 1.869227 0.961607 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 1.269187 -0.177534 1.965023 2 6 0 0.862368 0.693509 1.454886 3 1 0 -0.022869 1.030208 1.993734 4 1 0 1.606884 1.488664 1.476944 5 6 0 0.499543 0.357769 0.015804 6 6 0 -0.507378 -0.812957 -0.068723 7 1 0 -0.040541 -1.674173 0.417179 8 1 0 -0.629703 -1.056747 -1.128368 9 6 0 -1.833497 -0.539941 0.545209 10 1 0 -1.931140 -0.592715 1.621000 11 6 0 -3.034830 -0.269222 -0.283966 12 1 0 -3.347419 -1.161937 -0.841724 13 1 0 -2.838650 0.501054 -1.037367 14 1 0 -3.883114 0.054172 0.317127 15 6 0 -0.015107 1.584354 -0.723216 16 1 0 -0.915254 1.953796 -0.233654 17 1 0 -0.255267 1.341662 -1.758282 18 1 0 0.735259 2.373754 -0.714992 19 8 0 1.681329 0.029073 -0.733598 20 8 0 2.349711 -1.077665 -0.133969 21 1 0 2.177719 -1.772539 -0.776041 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2092891 1.2218451 1.1479553 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.6813960680 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.6676864125 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001701 -0.000145 0.000051 Ang= 0.20 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) = -386.795311024 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000013644 -0.000000341 0.000020668 2 6 -0.000067591 -0.000068095 0.000018911 3 1 -0.000009343 0.000022010 0.000021279 4 1 0.000016787 -0.000004417 -0.000029905 5 6 -0.000060409 0.000101821 0.000079777 6 6 -0.000027225 0.000081812 0.000009003 7 1 0.000008972 0.000014044 0.000033147 8 1 0.000012185 0.000014027 -0.000008673 9 6 -0.000062851 -0.000300500 -0.000032238 10 1 0.000068759 0.000120127 0.000027264 11 6 0.000041419 0.000021379 -0.000063520 12 1 -0.000018884 0.000033434 0.000023961 13 1 -0.000017777 0.000018401 -0.000003035 14 1 -0.000039918 -0.000006255 0.000016473 15 6 0.000018694 -0.000070775 0.000055067 16 1 0.000012903 0.000009858 0.000000698 17 1 0.000010634 0.000004158 -0.000030019 18 1 0.000011514 0.000010054 -0.000003538 19 8 0.000131951 -0.000109491 -0.000163025 20 8 -0.000013962 0.000129885 0.000123687 21 1 -0.000029502 -0.000021136 -0.000095985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300500 RMS 0.000066298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142633 RMS 0.000036463 Search for a local minimum. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 DE= -2.60D-06 DEPred=-1.16D-06 R= 2.23D+00 TightC=F SS= 1.41D+00 RLast= 7.57D-02 DXNew= 8.4853D-01 2.2708D-01 Trust test= 2.23D+00 RLast= 7.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00154 0.00299 0.00361 0.00424 Eigenvalues --- 0.00751 0.01133 0.01417 0.04218 0.04693 Eigenvalues --- 0.05570 0.05588 0.05625 0.05686 0.05773 Eigenvalues --- 0.05937 0.07058 0.07279 0.07450 0.09769 Eigenvalues --- 0.13086 0.15532 0.15927 0.15983 0.15990 Eigenvalues --- 0.16000 0.16002 0.16022 0.16044 0.16153 Eigenvalues --- 0.16232 0.16554 0.17296 0.18629 0.22175 Eigenvalues --- 0.24613 0.28226 0.29323 0.29459 0.30635 Eigenvalues --- 0.32919 0.33207 0.33613 0.33670 0.33819 Eigenvalues --- 0.33970 0.34140 0.34199 0.34205 0.34257 Eigenvalues --- 0.34369 0.34831 0.34944 0.37169 0.41435 Eigenvalues --- 0.45973 0.54764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.22631729D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.34574 -1.28469 -1.54178 1.29740 0.18333 Iteration 1 RMS(Cart)= 0.01033946 RMS(Int)= 0.00013322 Iteration 2 RMS(Cart)= 0.00013761 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05664 0.00001 0.00018 -0.00010 0.00008 2.05672 R2 2.05917 0.00002 0.00012 -0.00005 0.00008 2.05924 R3 2.05890 0.00001 0.00019 -0.00009 0.00010 2.05901 R4 2.87544 0.00001 0.00031 -0.00021 0.00010 2.87554 R5 2.92244 0.00002 -0.00009 0.00004 -0.00006 2.92239 R6 2.87557 -0.00007 0.00010 -0.00014 -0.00005 2.87552 R7 2.71639 0.00014 0.00009 0.00010 0.00019 2.71658 R8 2.06641 0.00001 0.00043 -0.00016 0.00028 2.06668 R9 2.06771 0.00000 0.00008 -0.00007 0.00001 2.06772 R10 2.80931 -0.00001 0.00028 -0.00019 0.00009 2.80939 R11 2.04374 0.00002 0.00007 -0.00008 -0.00001 2.04373 R12 2.80548 0.00006 0.00021 -0.00009 0.00012 2.80559 R13 2.07504 -0.00003 -0.00016 -0.00023 -0.00039 2.07465 R14 2.06960 0.00001 0.00076 0.00003 0.00080 2.07039 R15 2.05753 0.00004 0.00001 -0.00011 -0.00010 2.05743 R16 2.05835 -0.00001 0.00016 -0.00009 0.00006 2.05841 R17 2.05966 0.00003 0.00017 -0.00009 0.00008 2.05974 R18 2.05821 0.00002 0.00016 -0.00007 0.00010 2.05831 R19 2.69321 -0.00009 -0.00050 0.00017 -0.00033 2.69289 R20 1.81717 0.00009 0.00044 -0.00020 0.00024 1.81741 A1 1.89567 -0.00001 0.00014 -0.00002 0.00011 1.89578 A2 1.89567 0.00000 -0.00015 0.00008 -0.00008 1.89559 A3 1.93462 0.00003 0.00006 -0.00001 0.00005 1.93467 A4 1.89613 0.00001 -0.00011 -0.00002 -0.00014 1.89599 A5 1.92000 0.00003 0.00043 -0.00005 0.00038 1.92038 A6 1.92103 -0.00006 -0.00037 0.00004 -0.00033 1.92070 A7 1.95409 -0.00005 0.00015 -0.00002 0.00014 1.95423 A8 1.94132 0.00001 0.00027 -0.00027 0.00001 1.94133 A9 1.92568 0.00003 -0.00005 -0.00007 -0.00012 1.92556 A10 1.94277 0.00005 -0.00048 0.00041 -0.00007 1.94270 A11 1.91102 0.00000 -0.00008 0.00009 0.00001 1.91103 A12 1.78154 -0.00004 0.00019 -0.00016 0.00003 1.78156 A13 1.86916 -0.00005 0.00018 -0.00028 -0.00010 1.86906 A14 1.86961 -0.00002 0.00023 0.00002 0.00025 1.86987 A15 2.00337 0.00008 0.00012 0.00031 0.00043 2.00380 A16 1.87819 0.00002 -0.00004 -0.00005 -0.00008 1.87811 A17 1.91980 -0.00003 -0.00018 -0.00012 -0.00029 1.91950 A18 1.91891 -0.00001 -0.00030 0.00008 -0.00022 1.91869 A19 2.07415 -0.00008 0.00009 -0.00003 0.00002 2.07417 A20 2.12312 0.00007 -0.00075 0.00023 -0.00055 2.12258 A21 2.08450 0.00001 0.00117 -0.00001 0.00112 2.08563 A22 1.94529 0.00003 -0.00012 -0.00019 -0.00032 1.94498 A23 1.94714 0.00002 -0.00002 0.00035 0.00033 1.94747 A24 1.95656 -0.00001 0.00022 -0.00005 0.00017 1.95673 A25 1.84769 -0.00001 -0.00054 -0.00014 -0.00068 1.84701 A26 1.87560 -0.00003 0.00111 0.00026 0.00137 1.87697 A27 1.88645 -0.00001 -0.00067 -0.00024 -0.00091 1.88554 A28 1.91200 0.00001 -0.00009 0.00012 0.00003 1.91202 A29 1.93505 0.00001 -0.00013 0.00003 -0.00010 1.93495 A30 1.92575 -0.00001 0.00012 -0.00006 0.00006 1.92581 A31 1.89680 0.00000 0.00006 0.00001 0.00008 1.89688 A32 1.89666 -0.00001 0.00013 -0.00016 -0.00003 1.89662 A33 1.89691 -0.00001 -0.00009 0.00005 -0.00004 1.89687 A34 1.92175 -0.00009 -0.00006 0.00001 -0.00005 1.92170 A35 1.76842 -0.00010 0.00030 -0.00026 0.00005 1.76847 D1 0.99772 -0.00001 -0.00113 -0.00009 -0.00123 0.99649 D2 -3.09953 0.00003 -0.00145 0.00023 -0.00121 -3.10074 D3 -1.13539 0.00000 -0.00110 -0.00015 -0.00125 -1.13663 D4 -1.09913 -0.00003 -0.00163 -0.00002 -0.00165 -1.10078 D5 1.08680 0.00000 -0.00194 0.00030 -0.00164 1.08517 D6 3.05094 -0.00002 -0.00159 -0.00008 -0.00167 3.04928 D7 3.09525 -0.00002 -0.00153 0.00002 -0.00151 3.09374 D8 -1.00200 0.00001 -0.00184 0.00034 -0.00150 -1.00350 D9 0.96214 -0.00001 -0.00149 -0.00004 -0.00153 0.96061 D10 -1.02757 0.00001 0.00132 -0.00050 0.00082 -1.02675 D11 -3.03842 0.00001 0.00117 -0.00033 0.00084 -3.03757 D12 1.10900 -0.00002 0.00131 -0.00066 0.00065 1.10965 D13 3.07048 -0.00001 0.00122 -0.00046 0.00076 3.07124 D14 1.05964 0.00000 0.00106 -0.00028 0.00078 1.06042 D15 -1.07613 -0.00003 0.00120 -0.00061 0.00059 -1.07554 D16 1.11389 0.00001 0.00130 -0.00054 0.00076 1.11465 D17 -0.89696 0.00002 0.00115 -0.00036 0.00079 -0.89617 D18 -3.03273 -0.00001 0.00129 -0.00069 0.00059 -3.03213 D19 -1.06703 0.00002 -0.00122 0.00170 0.00048 -1.06655 D20 3.12280 0.00000 -0.00116 0.00159 0.00043 3.12322 D21 1.02034 0.00001 -0.00104 0.00154 0.00050 1.02084 D22 1.12522 0.00000 -0.00118 0.00179 0.00061 1.12583 D23 -0.96814 -0.00002 -0.00112 0.00168 0.00055 -0.96759 D24 -3.07060 0.00000 -0.00100 0.00163 0.00063 -3.06997 D25 -3.12068 0.00000 -0.00138 0.00199 0.00060 -3.12008 D26 1.06914 -0.00001 -0.00133 0.00188 0.00055 1.06969 D27 -1.03331 0.00000 -0.00121 0.00182 0.00062 -1.03270 D28 1.02397 -0.00003 -0.00039 -0.00043 -0.00081 1.02316 D29 -1.13430 0.00001 -0.00049 -0.00042 -0.00091 -1.13521 D30 3.08879 -0.00003 0.00001 -0.00085 -0.00084 3.08795 D31 -1.36713 0.00007 0.01327 0.00329 0.01656 -1.35057 D32 1.83175 0.00000 0.00323 -0.00058 0.00266 1.83441 D33 0.74185 0.00003 0.01345 0.00305 0.01650 0.75836 D34 -2.34245 -0.00003 0.00341 -0.00081 0.00260 -2.33985 D35 2.80715 0.00004 0.01312 0.00297 0.01609 2.82324 D36 -0.27715 -0.00002 0.00307 -0.00089 0.00219 -0.27496 D37 1.18647 0.00004 -0.02488 -0.00669 -0.03156 1.15491 D38 -0.87492 0.00002 -0.02411 -0.00662 -0.03072 -0.90564 D39 -2.99346 0.00002 -0.02338 -0.00652 -0.02990 -3.02336 D40 -1.89750 -0.00002 -0.03494 -0.01057 -0.04552 -1.94302 D41 2.32429 -0.00004 -0.03417 -0.01050 -0.04467 2.27962 D42 0.20575 -0.00004 -0.03345 -0.01041 -0.04386 0.16190 D43 1.90128 0.00003 0.00075 -0.00027 0.00047 1.90176 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.054574 0.001800 NO RMS Displacement 0.010339 0.001200 NO Predicted change in Energy=-1.063247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.270571 -0.185324 1.959759 2 6 0 0.881188 0.689497 1.442445 3 1 0 0.004153 1.049647 1.979620 4 1 0 1.642311 1.469037 1.456297 5 6 0 0.509491 0.348816 0.006738 6 6 0 -0.520279 -0.802588 -0.066619 7 1 0 -0.069834 -1.668523 0.426643 8 1 0 -0.648525 -1.053527 -1.123899 9 6 0 -1.840380 -0.498804 0.545938 10 1 0 -1.934191 -0.525241 1.623034 11 6 0 -3.037402 -0.215512 -0.285379 12 1 0 -3.347254 -1.099952 -0.857263 13 1 0 -2.837041 0.565091 -1.027581 14 1 0 -3.888156 0.101259 0.315652 15 6 0 0.017776 1.578961 -0.741865 16 1 0 -0.873905 1.970418 -0.253848 17 1 0 -0.229170 1.332106 -1.774391 18 1 0 0.783664 2.353427 -0.741888 19 8 0 1.683570 -0.009250 -0.741515 20 8 0 2.331585 -1.122935 -0.132870 21 1 0 2.145612 -1.820237 -0.768570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088368 0.000000 3 H 1.769001 1.089705 0.000000 4 H 1.768777 1.089579 1.770117 0.000000 5 C 2.163063 1.521669 2.153786 2.153926 0.000000 6 C 2.773873 2.543168 2.809431 3.486596 1.546460 7 H 2.519327 2.737983 3.131399 3.719665 2.140466 8 H 3.734388 3.458942 3.805412 4.274187 2.141473 9 C 3.431498 3.102050 2.802757 4.102473 2.555600 10 H 3.240282 3.071572 2.522816 4.098330 3.057445 11 C 4.858003 4.377187 3.997738 5.269806 3.603367 12 H 5.486025 5.135222 4.888825 6.070257 4.209502 13 H 5.134180 4.465617 4.165385 5.201093 3.509397 14 H 5.421963 4.935821 4.338006 5.810159 4.415428 15 C 3.461354 2.511541 2.772515 2.735528 1.521659 16 H 3.761125 2.756541 2.570444 3.083394 2.147390 17 H 4.300663 3.463218 3.771846 3.736113 2.164463 18 H 3.739148 2.747632 3.116742 2.520206 2.157331 19 O 2.738330 2.429351 3.368424 2.649040 1.437552 20 O 2.526650 2.805383 3.820951 3.117510 2.346394 21 H 3.298851 3.575768 4.513827 4.002833 2.825383 6 7 8 9 10 6 C 0.000000 7 H 1.093641 0.000000 8 H 1.094192 1.765583 0.000000 9 C 1.486667 2.125396 2.125227 0.000000 10 H 2.220585 2.492844 3.078581 1.081496 0.000000 11 C 2.593921 3.380041 2.666855 1.484657 2.225994 12 H 2.950480 3.565553 2.712266 2.144999 2.911858 13 H 2.856813 3.842035 2.723748 2.145033 3.004950 14 H 3.507943 4.209991 3.728410 2.146274 2.433049 15 C 2.533227 3.452425 2.742245 3.070553 3.718950 16 H 2.801726 3.788336 3.154684 2.769620 3.297758 17 H 2.749209 3.724744 2.508037 3.366328 4.230761 18 H 3.480903 4.274342 3.715432 4.084033 4.611541 19 O 2.437585 2.681829 2.583680 3.783573 4.352647 20 O 2.870564 2.525378 3.141339 4.272659 4.651589 21 H 2.938591 2.521855 2.919128 4.400256 4.903221 11 12 13 14 15 11 C 0.000000 12 H 1.097858 0.000000 13 H 1.095604 1.749769 0.000000 14 H 1.088744 1.763863 1.767557 0.000000 15 C 3.572483 4.302711 3.042951 4.307929 0.000000 16 H 3.075713 3.988576 2.535254 3.592185 1.089263 17 H 3.535315 4.059369 2.819048 4.389925 1.089968 18 H 4.626920 5.385500 4.048366 5.293065 1.089211 19 O 4.747440 5.149001 4.565920 5.672208 2.301583 20 O 5.447265 5.724900 5.510411 6.354919 3.608992 21 H 5.447225 5.540601 5.530254 6.424487 4.010355 16 17 18 19 20 16 H 0.000000 17 H 1.770643 0.000000 18 H 1.769862 1.770591 0.000000 19 O 3.270716 2.554339 2.528255 0.000000 20 O 4.456302 3.908872 3.853836 1.425014 0.000000 21 H 4.873550 4.072903 4.390340 1.869195 0.961733 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 1.269366 -0.173395 1.965423 2 6 0 0.863922 0.696940 1.452904 3 1 0 -0.020123 1.037350 1.991458 4 1 0 1.610204 1.490593 1.471919 5 6 0 0.499720 0.357713 0.014933 6 6 0 -0.508108 -0.812447 -0.065973 7 1 0 -0.041764 -1.672607 0.422597 8 1 0 -0.630860 -1.059574 -1.124801 9 6 0 -1.834131 -0.537184 0.547275 10 1 0 -1.928181 -0.571681 1.624122 11 6 0 -3.035698 -0.271649 -0.283347 12 1 0 -3.328420 -1.158413 -0.860630 13 1 0 -2.849568 0.516917 -1.020821 14 1 0 -3.892693 0.025512 0.318831 15 6 0 -0.014573 1.582727 -0.726882 16 1 0 -0.913817 1.954449 -0.237313 17 1 0 -0.256098 1.337302 -1.761030 18 1 0 0.736577 2.371477 -0.721767 19 8 0 1.680865 0.026220 -0.734443 20 8 0 2.349334 -1.078592 -0.131778 21 1 0 2.176986 -1.775548 -0.771684 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2091559 1.2215219 1.1477558 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.6684168864 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.6547044969 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001133 -0.000096 0.000037 Ang= 0.13 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) = -386.795314270 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002970 0.000025123 0.000010447 2 6 -0.000021409 -0.000044061 0.000015038 3 1 0.000016930 0.000004141 -0.000006008 4 1 -0.000009735 -0.000022966 -0.000015272 5 6 -0.000078806 0.000089121 0.000091174 6 6 -0.000026804 0.000043225 0.000040899 7 1 0.000008571 0.000041973 0.000006024 8 1 0.000015569 0.000010635 0.000022287 9 6 -0.000017815 -0.000248888 -0.000092710 10 1 0.000036442 0.000082463 -0.000001934 11 6 0.000039313 0.000039352 -0.000050382 12 1 -0.000011113 0.000045778 0.000047520 13 1 -0.000022896 -0.000011742 0.000021466 14 1 -0.000012732 -0.000010060 0.000002477 15 6 0.000025720 -0.000049565 0.000023133 16 1 0.000029713 0.000003271 -0.000015468 17 1 0.000003152 0.000017546 -0.000001028 18 1 -0.000010944 -0.000012079 0.000002566 19 8 0.000049103 -0.000020978 -0.000156937 20 8 -0.000003287 -0.000046829 0.000061659 21 1 -0.000006003 0.000064538 -0.000004951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248888 RMS 0.000051578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104438 RMS 0.000030507 Search for a local minimum. Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.25D-06 DEPred=-1.06D-06 R= 3.05D+00 TightC=F SS= 1.41D+00 RLast= 9.84D-02 DXNew= 8.4853D-01 2.9524D-01 Trust test= 3.05D+00 RLast= 9.84D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.00149 0.00303 0.00361 0.00423 Eigenvalues --- 0.00733 0.00923 0.01263 0.04149 0.04700 Eigenvalues --- 0.05573 0.05587 0.05610 0.05688 0.05752 Eigenvalues --- 0.05923 0.07060 0.07245 0.07497 0.09783 Eigenvalues --- 0.13094 0.15661 0.15930 0.15974 0.15984 Eigenvalues --- 0.16000 0.16008 0.16013 0.16045 0.16177 Eigenvalues --- 0.16239 0.16553 0.17051 0.18304 0.22334 Eigenvalues --- 0.24256 0.28040 0.29139 0.29459 0.30679 Eigenvalues --- 0.32900 0.33119 0.33625 0.33699 0.33851 Eigenvalues --- 0.33946 0.34138 0.34197 0.34210 0.34259 Eigenvalues --- 0.34368 0.34915 0.34989 0.38251 0.40436 Eigenvalues --- 0.45219 0.59066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.40911466D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.91392 -0.76290 -1.31620 1.65117 -0.48599 Iteration 1 RMS(Cart)= 0.00656913 RMS(Int)= 0.00005577 Iteration 2 RMS(Cart)= 0.00005822 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05672 -0.00002 0.00004 -0.00005 -0.00001 2.05671 R2 2.05924 -0.00002 0.00005 -0.00007 -0.00002 2.05923 R3 2.05901 -0.00002 0.00010 -0.00010 0.00000 2.05901 R4 2.87554 -0.00001 0.00002 0.00005 0.00007 2.87560 R5 2.92239 0.00000 0.00001 -0.00001 0.00000 2.92239 R6 2.87552 -0.00005 -0.00018 0.00000 -0.00017 2.87535 R7 2.71658 0.00009 0.00032 0.00003 0.00035 2.71693 R8 2.06668 -0.00003 0.00021 -0.00013 0.00008 2.06676 R9 2.06772 -0.00003 -0.00003 -0.00005 -0.00007 2.06765 R10 2.80939 -0.00006 -0.00007 -0.00015 -0.00023 2.80917 R11 2.04373 -0.00001 0.00002 -0.00004 -0.00002 2.04371 R12 2.80559 0.00001 0.00012 -0.00006 0.00006 2.80565 R13 2.07465 -0.00006 -0.00028 -0.00017 -0.00045 2.07420 R14 2.07039 -0.00003 0.00043 0.00001 0.00043 2.07083 R15 2.05743 0.00001 0.00004 -0.00007 -0.00003 2.05740 R16 2.05841 -0.00003 0.00003 -0.00007 -0.00004 2.05837 R17 2.05974 0.00000 0.00007 -0.00005 0.00003 2.05977 R18 2.05831 -0.00002 0.00009 -0.00008 0.00001 2.05832 R19 2.69289 0.00001 -0.00017 0.00008 -0.00008 2.69280 R20 1.81741 -0.00004 0.00019 -0.00016 0.00003 1.81744 A1 1.89578 -0.00001 0.00013 -0.00009 0.00004 1.89582 A2 1.89559 -0.00001 -0.00011 0.00000 -0.00012 1.89547 A3 1.93467 0.00004 0.00021 0.00011 0.00032 1.93498 A4 1.89599 0.00001 -0.00010 -0.00004 -0.00014 1.89585 A5 1.92038 0.00001 0.00027 -0.00005 0.00022 1.92060 A6 1.92070 -0.00003 -0.00040 0.00007 -0.00033 1.92037 A7 1.95423 -0.00002 0.00012 0.00001 0.00013 1.95436 A8 1.94133 -0.00001 0.00005 0.00005 0.00010 1.94143 A9 1.92556 0.00003 -0.00006 0.00002 -0.00004 1.92552 A10 1.94270 0.00005 0.00024 0.00015 0.00039 1.94309 A11 1.91103 -0.00002 -0.00033 -0.00012 -0.00046 1.91057 A12 1.78156 -0.00003 -0.00004 -0.00013 -0.00017 1.78139 A13 1.86906 -0.00005 -0.00040 -0.00013 -0.00053 1.86853 A14 1.86987 -0.00002 0.00025 -0.00016 0.00009 1.86996 A15 2.00380 0.00007 0.00039 0.00019 0.00058 2.00438 A16 1.87811 0.00002 0.00000 0.00000 0.00001 1.87812 A17 1.91950 -0.00001 -0.00028 0.00011 -0.00018 1.91933 A18 1.91869 -0.00001 0.00002 -0.00003 0.00000 1.91869 A19 2.07417 -0.00007 -0.00024 0.00002 -0.00030 2.07388 A20 2.12258 0.00010 0.00011 0.00029 0.00033 2.12291 A21 2.08563 -0.00003 0.00074 -0.00020 0.00047 2.08610 A22 1.94498 0.00002 0.00005 -0.00015 -0.00011 1.94487 A23 1.94747 0.00003 0.00024 0.00027 0.00051 1.94798 A24 1.95673 -0.00001 -0.00002 -0.00006 -0.00008 1.95665 A25 1.84701 0.00000 -0.00020 -0.00004 -0.00023 1.84678 A26 1.87697 -0.00002 0.00043 0.00017 0.00060 1.87757 A27 1.88554 -0.00001 -0.00051 -0.00019 -0.00071 1.88484 A28 1.91202 0.00001 0.00012 0.00008 0.00021 1.91223 A29 1.93495 0.00002 -0.00009 0.00029 0.00019 1.93514 A30 1.92581 -0.00001 0.00006 -0.00021 -0.00015 1.92567 A31 1.89688 -0.00001 0.00007 -0.00006 0.00000 1.89689 A32 1.89662 -0.00001 -0.00005 -0.00012 -0.00018 1.89645 A33 1.89687 -0.00001 -0.00011 0.00002 -0.00009 1.89678 A34 1.92170 -0.00009 -0.00031 0.00001 -0.00030 1.92140 A35 1.76847 -0.00009 -0.00015 -0.00014 -0.00029 1.76818 D1 0.99649 -0.00002 -0.00283 0.00054 -0.00228 0.99421 D2 -3.10074 0.00002 -0.00238 0.00079 -0.00159 -3.10234 D3 -1.13663 0.00000 -0.00244 0.00068 -0.00176 -1.13840 D4 -1.10078 -0.00003 -0.00330 0.00061 -0.00268 -1.10347 D5 1.08517 0.00001 -0.00285 0.00086 -0.00199 1.08318 D6 3.04928 -0.00001 -0.00291 0.00075 -0.00216 3.04711 D7 3.09374 -0.00003 -0.00309 0.00065 -0.00244 3.09130 D8 -1.00350 0.00002 -0.00265 0.00090 -0.00175 -1.00525 D9 0.96061 0.00000 -0.00271 0.00079 -0.00192 0.95869 D10 -1.02675 0.00000 0.00017 0.00142 0.00159 -1.02516 D11 -3.03757 0.00001 0.00024 0.00155 0.00180 -3.03578 D12 1.10965 -0.00001 -0.00023 0.00158 0.00135 1.11100 D13 3.07124 -0.00001 -0.00016 0.00122 0.00106 3.07230 D14 1.06042 0.00000 -0.00009 0.00136 0.00126 1.06168 D15 -1.07554 -0.00002 -0.00057 0.00139 0.00082 -1.07472 D16 1.11465 0.00001 -0.00006 0.00137 0.00131 1.11596 D17 -0.89617 0.00002 0.00001 0.00150 0.00152 -0.89466 D18 -3.03213 0.00000 -0.00046 0.00153 0.00107 -3.03106 D19 -1.06655 0.00001 -0.00067 0.00134 0.00067 -1.06588 D20 3.12322 0.00000 -0.00077 0.00118 0.00042 3.12364 D21 1.02084 0.00000 -0.00061 0.00111 0.00050 1.02133 D22 1.12583 0.00001 -0.00029 0.00151 0.00122 1.12705 D23 -0.96759 0.00000 -0.00039 0.00135 0.00096 -0.96662 D24 -3.06997 0.00001 -0.00024 0.00128 0.00104 -3.06893 D25 -3.12008 0.00000 -0.00059 0.00136 0.00077 -3.11931 D26 1.06969 -0.00002 -0.00070 0.00121 0.00051 1.07020 D27 -1.03270 -0.00001 -0.00054 0.00113 0.00059 -1.03211 D28 1.02316 -0.00001 -0.00087 0.00046 -0.00041 1.02275 D29 -1.13521 0.00002 -0.00076 0.00052 -0.00024 -1.13545 D30 3.08795 -0.00002 -0.00087 0.00047 -0.00040 3.08755 D31 -1.35057 0.00004 0.01445 -0.00087 0.01357 -1.33700 D32 1.83441 -0.00001 0.00064 -0.00385 -0.00321 1.83120 D33 0.75836 0.00002 0.01398 -0.00083 0.01315 0.77151 D34 -2.33985 -0.00003 0.00018 -0.00381 -0.00363 -2.34347 D35 2.82324 0.00003 0.01383 -0.00077 0.01305 2.83629 D36 -0.27496 -0.00002 0.00002 -0.00375 -0.00373 -0.27869 D37 1.15491 0.00004 -0.01229 -0.00420 -0.01649 1.13842 D38 -0.90564 0.00002 -0.01223 -0.00423 -0.01646 -0.92209 D39 -3.02336 0.00002 -0.01172 -0.00414 -0.01585 -3.03921 D40 -1.94302 -0.00001 -0.02615 -0.00721 -0.03336 -1.97638 D41 2.27962 -0.00003 -0.02609 -0.00724 -0.03333 2.24629 D42 0.16190 -0.00003 -0.02558 -0.00714 -0.03273 0.12917 D43 1.90176 0.00002 0.00305 -0.00108 0.00196 1.90372 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.030408 0.001800 NO RMS Displacement 0.006569 0.001200 NO Predicted change in Energy=-7.247890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.269573 -0.185279 1.960475 2 6 0 0.881451 0.689475 1.442115 3 1 0 0.005389 1.052016 1.979251 4 1 0 1.643977 1.467665 1.454618 5 6 0 0.508786 0.347974 0.006816 6 6 0 -0.520461 -0.803968 -0.065434 7 1 0 -0.069394 -1.668745 0.429384 8 1 0 -0.647989 -1.056643 -1.122347 9 6 0 -1.841056 -0.500819 0.546084 10 1 0 -1.931992 -0.513823 1.623659 11 6 0 -3.037296 -0.215516 -0.285729 12 1 0 -3.336862 -1.093744 -0.872025 13 1 0 -2.841439 0.578104 -1.015564 14 1 0 -3.892949 0.085168 0.316578 15 6 0 0.016793 1.577582 -0.742300 16 1 0 -0.874139 1.970047 -0.253773 17 1 0 -0.231271 1.330143 -1.774435 18 1 0 0.783064 2.351675 -0.743680 19 8 0 1.682550 -0.010540 -0.742076 20 8 0 2.330954 -1.123498 -0.132623 21 1 0 2.146095 -1.820906 -0.768556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088362 0.000000 3 H 1.769015 1.089695 0.000000 4 H 1.768699 1.089579 1.770022 0.000000 5 C 2.163316 1.521704 2.153969 2.153718 0.000000 6 C 2.773320 2.543311 2.811038 3.486498 1.546460 7 H 2.517488 2.736957 3.132127 3.718040 2.140096 8 H 3.733646 3.458985 3.807001 4.273873 2.141515 9 C 3.431630 3.103501 2.806176 4.104366 2.555976 10 H 3.235955 3.065346 2.516295 4.091751 3.051929 11 C 4.857516 4.377331 3.999338 5.270316 3.602471 12 H 5.483394 5.131206 4.889243 6.064886 4.199990 13 H 5.132249 4.462342 4.159079 5.197315 3.510303 14 H 5.424682 4.942359 4.346989 5.819277 4.420440 15 C 3.461521 2.511580 2.771857 2.736103 1.521568 16 H 3.760828 2.756446 2.569582 3.084137 2.147443 17 H 4.300999 3.463350 3.771409 3.736610 2.164532 18 H 3.739690 2.747778 3.115806 2.520944 2.157149 19 O 2.739501 2.429500 3.368607 2.648026 1.437739 20 O 2.527418 2.804948 3.821142 3.115349 2.346267 21 H 3.300178 3.576088 4.515169 4.001166 2.825955 6 7 8 9 10 6 C 0.000000 7 H 1.093684 0.000000 8 H 1.094154 1.765590 0.000000 9 C 1.486548 2.125195 2.125091 0.000000 10 H 2.220279 2.495878 3.079589 1.081484 0.000000 11 C 2.594083 3.381079 2.667623 1.484688 2.226308 12 H 2.943922 3.563795 2.700755 2.144767 2.922055 13 H 2.863531 3.849732 2.737705 2.145596 2.997482 14 H 3.508586 4.208147 3.728807 2.146233 2.431585 15 C 2.533489 3.452377 2.743266 3.071040 3.710728 16 H 2.802806 3.788816 3.156963 2.771259 3.288376 17 H 2.749317 3.725097 2.509107 3.365804 4.223708 18 H 3.480988 4.273937 3.715902 4.084876 4.602923 19 O 2.437340 2.681654 2.582702 3.783587 4.349127 20 O 2.870049 2.524841 3.139765 4.272475 4.650693 21 H 2.939228 2.523213 2.918248 4.400941 4.905298 11 12 13 14 15 11 C 0.000000 12 H 1.097618 0.000000 13 H 1.095834 1.749606 0.000000 14 H 1.088727 1.764041 1.767275 0.000000 15 C 3.570871 4.289500 3.040250 4.316782 0.000000 16 H 3.075216 3.979202 2.527469 3.604342 1.089242 17 H 3.532575 4.041567 2.820359 4.396610 1.089983 18 H 4.625510 5.372259 4.044317 5.303423 1.089217 19 O 4.746284 5.136605 4.570315 5.675922 2.301494 20 O 5.446649 5.715920 5.516221 6.356070 3.608722 21 H 5.447746 5.531933 5.540015 6.425005 4.010528 16 17 18 19 20 16 H 0.000000 17 H 1.770641 0.000000 18 H 1.769738 1.770553 0.000000 19 O 3.270753 2.554586 2.527674 0.000000 20 O 4.456156 3.909079 3.853074 1.424969 0.000000 21 H 4.874232 4.073423 4.389636 1.868957 0.961749 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 1.268966 -0.170924 1.966140 2 6 0 0.864459 0.698880 1.451992 3 1 0 -0.018706 1.041811 1.990372 4 1 0 1.611927 1.491461 1.469001 5 6 0 0.499255 0.357663 0.014710 6 6 0 -0.507686 -0.813401 -0.064140 7 1 0 -0.040424 -1.671903 0.426560 8 1 0 -0.629724 -1.063052 -1.122419 9 6 0 -1.834209 -0.538747 0.548010 10 1 0 -1.925516 -0.559015 1.625441 11 6 0 -3.035204 -0.272155 -0.283157 12 1 0 -3.317540 -1.152944 -0.874143 13 1 0 -2.854160 0.528803 -1.008789 14 1 0 -3.896818 0.008989 0.320089 15 6 0 -0.015766 1.581443 -0.728448 16 1 0 -0.914344 1.954258 -0.238535 17 1 0 -0.258433 1.334591 -1.762005 18 1 0 0.735532 2.370071 -0.725341 19 8 0 1.680116 0.025546 -0.735197 20 8 0 2.349368 -1.077894 -0.130997 21 1 0 2.178282 -1.775447 -0.770615 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2091304 1.2217286 1.1480070 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.6824798242 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.6687610179 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000451 -0.000079 -0.000148 Ang= 0.06 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) = -386.795316088 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000009326 0.000015518 -0.000006672 2 6 0.000007474 -0.000005219 -0.000015999 3 1 0.000010322 -0.000004284 -0.000009539 4 1 -0.000013767 -0.000011790 -0.000001696 5 6 -0.000039135 0.000011979 0.000026293 6 6 -0.000026968 -0.000007862 0.000046428 7 1 -0.000007169 0.000029326 -0.000013547 8 1 0.000008705 0.000004306 0.000013191 9 6 0.000021487 -0.000068212 -0.000061253 10 1 -0.000002171 0.000019812 -0.000003648 11 6 0.000003643 0.000020220 -0.000011897 12 1 0.000000594 0.000018981 0.000020384 13 1 -0.000012944 -0.000016951 0.000017967 14 1 0.000007959 -0.000009460 -0.000002334 15 6 0.000018603 -0.000002243 0.000007747 16 1 0.000020566 0.000003519 -0.000009043 17 1 0.000001517 0.000004699 0.000017955 18 1 -0.000011323 -0.000007981 0.000001717 19 8 -0.000008676 0.000045864 -0.000060307 20 8 0.000023431 -0.000096898 0.000011632 21 1 0.000007177 0.000056675 0.000032624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096898 RMS 0.000025564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064517 RMS 0.000017161 Search for a local minimum. Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.82D-06 DEPred=-7.25D-07 R= 2.51D+00 TightC=F SS= 1.41D+00 RLast= 6.87D-02 DXNew= 8.4853D-01 2.0617D-01 Trust test= 2.51D+00 RLast= 6.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00156 0.00304 0.00354 0.00424 Eigenvalues --- 0.00558 0.00788 0.01261 0.04118 0.04659 Eigenvalues --- 0.05570 0.05585 0.05636 0.05688 0.05728 Eigenvalues --- 0.05919 0.07043 0.07168 0.07568 0.09758 Eigenvalues --- 0.13081 0.15746 0.15879 0.15977 0.15984 Eigenvalues --- 0.16001 0.16007 0.16010 0.16059 0.16149 Eigenvalues --- 0.16202 0.16375 0.17055 0.18005 0.21822 Eigenvalues --- 0.23243 0.27865 0.29149 0.29529 0.30683 Eigenvalues --- 0.32844 0.33086 0.33619 0.33704 0.33836 Eigenvalues --- 0.33946 0.34135 0.34203 0.34213 0.34262 Eigenvalues --- 0.34369 0.34884 0.35013 0.37093 0.41080 Eigenvalues --- 0.45119 0.63632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.10125084D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38718 -0.23164 -0.58258 0.86822 -0.44117 Iteration 1 RMS(Cart)= 0.00349335 RMS(Int)= 0.00001581 Iteration 2 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05671 -0.00002 -0.00002 -0.00002 -0.00004 2.05666 R2 2.05923 -0.00001 -0.00001 -0.00002 -0.00003 2.05920 R3 2.05901 -0.00002 -0.00003 0.00000 -0.00003 2.05898 R4 2.87560 -0.00004 0.00000 -0.00010 -0.00010 2.87551 R5 2.92239 0.00001 0.00000 -0.00001 0.00000 2.92238 R6 2.87535 -0.00002 -0.00007 0.00000 -0.00007 2.87528 R7 2.71693 0.00002 0.00014 0.00000 0.00014 2.71707 R8 2.06676 -0.00003 -0.00002 -0.00001 -0.00003 2.06674 R9 2.06765 -0.00001 -0.00003 -0.00001 -0.00004 2.06761 R10 2.80917 -0.00004 -0.00009 -0.00009 -0.00017 2.80900 R11 2.04371 0.00000 -0.00003 0.00003 0.00000 2.04371 R12 2.80565 -0.00001 0.00000 -0.00002 -0.00002 2.80564 R13 2.07420 -0.00003 -0.00021 -0.00001 -0.00022 2.07398 R14 2.07083 -0.00003 0.00018 -0.00002 0.00016 2.07099 R15 2.05740 -0.00001 -0.00005 -0.00002 -0.00007 2.05733 R16 2.05837 -0.00002 -0.00003 0.00000 -0.00003 2.05834 R17 2.05977 -0.00002 -0.00001 -0.00003 -0.00004 2.05973 R18 2.05832 -0.00001 -0.00002 0.00000 -0.00002 2.05830 R19 2.69280 0.00006 -0.00001 0.00026 0.00024 2.69304 R20 1.81744 -0.00006 -0.00003 -0.00005 -0.00008 1.81736 A1 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A2 1.89547 0.00000 -0.00002 0.00003 0.00001 1.89549 A3 1.93498 0.00000 0.00009 -0.00003 0.00006 1.93505 A4 1.89585 0.00000 -0.00006 0.00000 -0.00005 1.89580 A5 1.92060 0.00000 0.00008 -0.00006 0.00003 1.92062 A6 1.92037 0.00000 -0.00010 0.00005 -0.00005 1.92032 A7 1.95436 -0.00001 0.00002 0.00007 0.00009 1.95445 A8 1.94143 -0.00001 -0.00003 -0.00005 -0.00008 1.94135 A9 1.92552 0.00000 -0.00002 -0.00010 -0.00012 1.92540 A10 1.94309 0.00003 0.00015 0.00014 0.00029 1.94338 A11 1.91057 0.00000 -0.00003 -0.00010 -0.00013 1.91044 A12 1.78139 -0.00001 -0.00010 0.00003 -0.00007 1.78133 A13 1.86853 -0.00002 -0.00020 -0.00002 -0.00022 1.86831 A14 1.86996 -0.00001 0.00001 -0.00001 0.00000 1.86996 A15 2.00438 0.00004 0.00026 0.00006 0.00032 2.00471 A16 1.87812 0.00001 -0.00001 -0.00005 -0.00006 1.87806 A17 1.91933 -0.00001 -0.00007 0.00000 -0.00008 1.91925 A18 1.91869 0.00000 -0.00001 0.00002 0.00001 1.91870 A19 2.07388 -0.00002 -0.00008 -0.00001 -0.00011 2.07377 A20 2.12291 0.00006 0.00009 0.00015 0.00022 2.12313 A21 2.08610 -0.00004 0.00015 -0.00014 0.00000 2.08610 A22 1.94487 0.00000 -0.00012 0.00000 -0.00012 1.94475 A23 1.94798 0.00001 0.00025 0.00006 0.00031 1.94829 A24 1.95665 -0.00001 -0.00001 -0.00009 -0.00011 1.95655 A25 1.84678 0.00000 -0.00015 0.00003 -0.00013 1.84665 A26 1.87757 0.00000 0.00034 0.00001 0.00035 1.87792 A27 1.88484 0.00000 -0.00032 0.00000 -0.00032 1.88452 A28 1.91223 0.00001 0.00008 0.00003 0.00011 1.91234 A29 1.93514 0.00000 0.00009 -0.00003 0.00006 1.93520 A30 1.92567 0.00000 -0.00008 0.00001 -0.00006 1.92560 A31 1.89689 0.00000 0.00000 -0.00001 -0.00001 1.89688 A32 1.89645 -0.00001 -0.00009 -0.00002 -0.00011 1.89633 A33 1.89678 0.00000 -0.00001 0.00003 0.00002 1.89680 A34 1.92140 -0.00002 -0.00004 -0.00010 -0.00013 1.92127 A35 1.76818 -0.00003 -0.00016 0.00001 -0.00015 1.76803 D1 0.99421 -0.00001 -0.00041 -0.00020 -0.00060 0.99361 D2 -3.10234 0.00001 -0.00022 0.00000 -0.00021 -3.10255 D3 -1.13840 0.00000 -0.00036 -0.00005 -0.00041 -1.13881 D4 -1.10347 -0.00001 -0.00052 -0.00014 -0.00066 -1.10412 D5 1.08318 0.00001 -0.00033 0.00006 -0.00027 1.08291 D6 3.04711 0.00000 -0.00047 0.00001 -0.00047 3.04665 D7 3.09130 -0.00001 -0.00044 -0.00014 -0.00058 3.09072 D8 -1.00525 0.00001 -0.00025 0.00006 -0.00019 -1.00544 D9 0.95869 0.00000 -0.00039 0.00001 -0.00039 0.95831 D10 -1.02516 0.00000 0.00048 -0.00022 0.00026 -1.02490 D11 -3.03578 0.00000 0.00058 -0.00015 0.00043 -3.03534 D12 1.11100 -0.00001 0.00041 -0.00020 0.00021 1.11121 D13 3.07230 0.00000 0.00038 -0.00031 0.00007 3.07237 D14 1.06168 0.00001 0.00049 -0.00024 0.00025 1.06193 D15 -1.07472 0.00000 0.00031 -0.00029 0.00003 -1.07470 D16 1.11596 -0.00001 0.00044 -0.00036 0.00007 1.11603 D17 -0.89466 0.00000 0.00054 -0.00029 0.00025 -0.89441 D18 -3.03106 -0.00001 0.00037 -0.00034 0.00003 -3.03104 D19 -1.06588 0.00000 0.00079 0.00014 0.00094 -1.06494 D20 3.12364 0.00000 0.00068 0.00016 0.00084 3.12448 D21 1.02133 0.00000 0.00068 0.00014 0.00083 1.02216 D22 1.12705 0.00000 0.00091 0.00030 0.00121 1.12826 D23 -0.96662 0.00000 0.00080 0.00032 0.00112 -0.96550 D24 -3.06893 0.00000 0.00080 0.00030 0.00110 -3.06783 D25 -3.11931 0.00001 0.00089 0.00027 0.00115 -3.11816 D26 1.07020 0.00000 0.00077 0.00028 0.00106 1.07126 D27 -1.03211 0.00000 0.00078 0.00026 0.00104 -1.03107 D28 1.02275 0.00000 -0.00039 0.00014 -0.00025 1.02250 D29 -1.13545 0.00001 -0.00038 0.00019 -0.00019 -1.13564 D30 3.08755 -0.00002 -0.00048 0.00006 -0.00043 3.08712 D31 -1.33700 0.00001 0.00496 0.00046 0.00542 -1.33158 D32 1.83120 0.00000 -0.00108 0.00055 -0.00052 1.83068 D33 0.77151 0.00001 0.00483 0.00047 0.00531 0.77682 D34 -2.34347 0.00000 -0.00120 0.00057 -0.00064 -2.34411 D35 2.83629 0.00000 0.00477 0.00042 0.00519 2.84148 D36 -0.27869 -0.00001 -0.00127 0.00052 -0.00075 -0.27945 D37 1.13842 0.00001 -0.00869 -0.00098 -0.00967 1.12875 D38 -0.92209 0.00000 -0.00859 -0.00105 -0.00964 -0.93174 D39 -3.03921 0.00000 -0.00834 -0.00103 -0.00938 -3.04859 D40 -1.97638 0.00000 -0.01477 -0.00089 -0.01566 -1.99204 D41 2.24629 -0.00001 -0.01466 -0.00096 -0.01563 2.23066 D42 0.12917 -0.00001 -0.01442 -0.00094 -0.01536 0.11381 D43 1.90372 0.00000 0.00003 0.00121 0.00124 1.90496 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.017977 0.001800 NO RMS Displacement 0.003493 0.001200 NO Predicted change in Energy=-1.738780D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.269150 -0.185096 1.960570 2 6 0 0.881517 0.689595 1.441782 3 1 0 0.005755 1.052968 1.978813 4 1 0 1.644485 1.467337 1.453811 5 6 0 0.508551 0.347655 0.006720 6 6 0 -0.520751 -0.804261 -0.065083 7 1 0 -0.069563 -1.668713 0.430161 8 1 0 -0.648106 -1.057496 -1.121862 9 6 0 -1.841410 -0.501263 0.546151 10 1 0 -1.931148 -0.509016 1.623877 11 6 0 -3.037642 -0.215799 -0.285600 12 1 0 -3.331208 -1.090882 -0.879370 13 1 0 -2.845061 0.584718 -1.008874 14 1 0 -3.895855 0.075655 0.317536 15 6 0 0.016990 1.577187 -0.742733 16 1 0 -0.873147 1.970838 -0.253750 17 1 0 -0.232141 1.329390 -1.774500 18 1 0 0.783938 2.350592 -0.745165 19 8 0 1.682269 -0.011382 -0.742132 20 8 0 2.330604 -1.124123 -0.131910 21 1 0 2.146558 -1.821539 -0.768006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088340 0.000000 3 H 1.768983 1.089680 0.000000 4 H 1.768677 1.089563 1.769962 0.000000 5 C 2.163299 1.521654 2.153932 2.153627 0.000000 6 C 2.773154 2.543346 2.811409 3.486467 1.546458 7 H 2.517027 2.736704 3.132339 3.717611 2.139920 8 H 3.733408 3.458951 3.807332 4.273740 2.141495 9 C 3.431636 3.103970 2.807165 4.104960 2.556162 10 H 3.234222 3.062828 2.513438 4.089016 3.049790 11 C 4.857435 4.377602 3.999950 5.270751 3.602557 12 H 5.481697 5.128830 4.888827 6.061827 4.195032 13 H 5.131952 4.461401 4.156041 5.196139 3.512028 14 H 5.426309 4.946123 4.351729 5.824369 4.423730 15 C 3.461415 2.511440 2.771596 2.735985 1.521532 16 H 3.760412 2.755950 2.568909 3.083464 2.147477 17 H 4.300964 3.463242 3.770990 3.736676 2.164526 18 H 3.739806 2.747940 3.116000 2.521146 2.157064 19 O 2.739606 2.429414 3.368543 2.647679 1.437811 20 O 2.527237 2.804627 3.820969 3.114633 2.346322 21 H 3.300442 3.576211 4.515622 4.000657 2.826423 6 7 8 9 10 6 C 0.000000 7 H 1.093670 0.000000 8 H 1.094133 1.765523 0.000000 9 C 1.486457 2.125049 2.125002 0.000000 10 H 2.220130 2.497069 3.079953 1.081484 0.000000 11 C 2.594157 3.381237 2.667895 1.484679 2.226300 12 H 2.940048 3.561894 2.694244 2.144589 2.926599 13 H 2.867476 3.853850 2.745222 2.145873 2.993805 14 H 3.508842 4.206663 3.728776 2.146123 2.430728 15 C 2.533707 3.452396 2.743656 3.071616 3.707874 16 H 2.803740 3.789435 3.158334 2.772843 3.285503 17 H 2.749158 3.724994 2.509221 3.365481 4.220821 18 H 3.481067 4.273718 3.715874 4.085710 4.600154 19 O 2.437283 2.681404 2.582479 3.783645 4.347692 20 O 2.870018 2.524540 3.139611 4.272402 4.650126 21 H 2.939982 2.523916 2.918754 4.401594 4.906273 11 12 13 14 15 11 C 0.000000 12 H 1.097504 0.000000 13 H 1.095919 1.749499 0.000000 14 H 1.088692 1.764149 1.767110 0.000000 15 C 3.571350 4.283421 3.040914 4.323092 0.000000 16 H 3.076919 3.975877 2.525863 3.613150 1.089224 17 H 3.532034 4.032765 2.822777 4.401281 1.089960 18 H 4.626233 5.366208 4.044439 5.310851 1.089207 19 O 4.746342 5.130215 4.574189 5.678551 2.301458 20 O 5.446717 5.711034 5.520571 6.356906 3.608739 21 H 5.448582 5.527403 5.546562 6.425613 4.010865 16 17 18 19 20 16 H 0.000000 17 H 1.770601 0.000000 18 H 1.769642 1.770537 0.000000 19 O 3.270760 2.555077 2.527040 0.000000 20 O 4.456193 3.909666 3.852520 1.425097 0.000000 21 H 4.874957 4.074260 4.389070 1.868930 0.961706 21 21 H 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.268784 -0.170591 1.966109 2 6 0 0.864664 0.699187 1.451661 3 1 0 -0.018224 1.042809 1.990024 4 1 0 1.612509 1.491399 1.468256 5 6 0 0.499131 0.357670 0.014587 6 6 0 -0.507762 -0.813456 -0.063913 7 1 0 -0.040283 -1.671649 0.427086 8 1 0 -0.629644 -1.063543 -1.122085 9 6 0 -1.834342 -0.539151 0.548049 10 1 0 -1.924500 -0.554288 1.625662 11 6 0 -3.035396 -0.272406 -0.282966 12 1 0 -3.311736 -1.149849 -0.881501 13 1 0 -2.857871 0.535457 -1.001911 14 1 0 -3.899390 -0.000698 0.321136 15 6 0 -0.015606 1.581429 -0.728730 16 1 0 -0.913423 1.955298 -0.238266 17 1 0 -0.259358 1.334302 -1.761942 18 1 0 0.736310 2.369457 -0.726617 19 8 0 1.679951 0.025231 -0.735379 20 8 0 2.349259 -1.078012 -0.130577 21 1 0 2.179021 -1.775491 -0.770436 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2090109 1.2217222 1.1479451 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.6801703604 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.6664510610 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000013 -0.000011 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795316271 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003657 0.000006139 -0.000001268 2 6 0.000001910 0.000003378 0.000002600 3 1 0.000004287 -0.000001729 -0.000001627 4 1 -0.000006159 -0.000004385 0.000000927 5 6 -0.000001712 -0.000006697 0.000006937 6 6 -0.000008031 -0.000002264 0.000013815 7 1 -0.000001247 0.000010636 -0.000005696 8 1 0.000003480 0.000000949 0.000005636 9 6 0.000011211 -0.000011539 -0.000023583 10 1 -0.000005004 0.000001919 -0.000003168 11 6 -0.000000987 0.000002105 -0.000004179 12 1 0.000000951 0.000006775 0.000008475 13 1 -0.000001615 -0.000002800 0.000006810 14 1 0.000001542 -0.000000390 -0.000001063 15 6 0.000001809 -0.000002487 -0.000001934 16 1 0.000003701 -0.000002945 -0.000003027 17 1 -0.000001007 0.000002388 0.000004346 18 1 -0.000004679 -0.000004239 0.000001599 19 8 0.000000710 0.000001704 -0.000011289 20 8 0.000005838 -0.000020415 -0.000005487 21 1 -0.000001340 0.000023896 0.000011176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023896 RMS 0.000007108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023915 RMS 0.000005341 Search for a local minimum. Step number 15 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.83D-07 DEPred=-1.74D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.32D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00166 0.00307 0.00341 0.00423 Eigenvalues --- 0.00517 0.00795 0.01273 0.04138 0.04646 Eigenvalues --- 0.05567 0.05587 0.05643 0.05686 0.05721 Eigenvalues --- 0.05931 0.07024 0.07117 0.07636 0.09732 Eigenvalues --- 0.13077 0.15377 0.15857 0.15979 0.15996 Eigenvalues --- 0.15999 0.16008 0.16016 0.16062 0.16132 Eigenvalues --- 0.16182 0.16282 0.17058 0.18050 0.20822 Eigenvalues --- 0.23443 0.27624 0.28970 0.29592 0.30654 Eigenvalues --- 0.32791 0.33082 0.33619 0.33690 0.33848 Eigenvalues --- 0.33955 0.34132 0.34208 0.34215 0.34263 Eigenvalues --- 0.34369 0.34893 0.35036 0.36786 0.40798 Eigenvalues --- 0.44866 0.61805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.71334629D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91259 0.19283 -0.15290 0.01702 0.03045 Iteration 1 RMS(Cart)= 0.00053732 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05666 -0.00001 0.00000 -0.00001 -0.00001 2.05665 R2 2.05920 -0.00001 0.00000 0.00000 -0.00001 2.05919 R3 2.05898 -0.00001 -0.00001 -0.00001 -0.00001 2.05896 R4 2.87551 0.00000 0.00001 -0.00001 0.00000 2.87551 R5 2.92238 0.00000 0.00001 0.00002 0.00003 2.92241 R6 2.87528 -0.00001 -0.00001 -0.00001 -0.00003 2.87525 R7 2.71707 0.00001 0.00002 0.00001 0.00003 2.71710 R8 2.06674 -0.00001 -0.00001 -0.00003 -0.00004 2.06670 R9 2.06761 -0.00001 -0.00001 0.00000 0.00000 2.06761 R10 2.80900 -0.00001 -0.00002 -0.00002 -0.00004 2.80896 R11 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R12 2.80564 0.00000 0.00000 0.00000 0.00000 2.80564 R13 2.07398 -0.00001 0.00000 -0.00002 -0.00003 2.07395 R14 2.07099 -0.00001 -0.00003 0.00000 -0.00002 2.07096 R15 2.05733 0.00000 0.00001 -0.00001 0.00000 2.05733 R16 2.05834 -0.00001 -0.00001 -0.00001 -0.00002 2.05832 R17 2.05973 0.00000 0.00000 -0.00001 -0.00001 2.05972 R18 2.05830 -0.00001 0.00000 -0.00001 -0.00001 2.05829 R19 2.69304 0.00000 -0.00001 -0.00001 -0.00002 2.69303 R20 1.81736 -0.00002 -0.00001 -0.00002 -0.00003 1.81733 A1 1.89582 0.00000 0.00000 -0.00001 -0.00001 1.89581 A2 1.89549 0.00000 -0.00001 0.00001 0.00000 1.89549 A3 1.93505 0.00000 0.00003 -0.00002 0.00001 1.93506 A4 1.89580 0.00000 0.00000 0.00000 0.00000 1.89579 A5 1.92062 0.00000 0.00000 0.00000 0.00000 1.92062 A6 1.92032 0.00000 -0.00001 0.00002 0.00000 1.92033 A7 1.95445 0.00000 0.00000 0.00000 -0.00001 1.95444 A8 1.94135 0.00000 0.00001 -0.00004 -0.00002 1.94132 A9 1.92540 0.00000 0.00002 0.00003 0.00004 1.92544 A10 1.94338 -0.00001 0.00003 -0.00001 0.00002 1.94339 A11 1.91044 0.00000 -0.00004 0.00006 0.00003 1.91046 A12 1.78133 0.00000 -0.00002 -0.00003 -0.00005 1.78127 A13 1.86831 0.00000 -0.00004 0.00001 -0.00003 1.86828 A14 1.86996 0.00000 -0.00001 -0.00003 -0.00004 1.86992 A15 2.00471 -0.00001 0.00001 0.00001 0.00002 2.00473 A16 1.87806 0.00000 0.00001 0.00000 0.00002 1.87807 A17 1.91925 0.00000 0.00000 -0.00001 0.00000 1.91925 A18 1.91870 0.00000 0.00002 0.00001 0.00003 1.91873 A19 2.07377 0.00000 -0.00003 0.00001 -0.00002 2.07375 A20 2.12313 0.00002 0.00007 0.00006 0.00013 2.12326 A21 2.08610 -0.00002 -0.00003 -0.00006 -0.00009 2.08601 A22 1.94475 0.00000 0.00003 -0.00002 0.00001 1.94476 A23 1.94829 0.00000 0.00001 0.00003 0.00004 1.94833 A24 1.95655 0.00000 -0.00001 -0.00002 -0.00004 1.95651 A25 1.84665 0.00000 0.00004 0.00000 0.00004 1.84669 A26 1.87792 0.00000 -0.00007 0.00004 -0.00004 1.87789 A27 1.88452 0.00000 0.00002 -0.00003 -0.00002 1.88450 A28 1.91234 0.00000 0.00001 0.00000 0.00001 1.91235 A29 1.93520 0.00000 0.00002 0.00001 0.00003 1.93524 A30 1.92560 0.00000 -0.00001 -0.00001 -0.00003 1.92557 A31 1.89688 0.00000 0.00000 0.00000 0.00000 1.89687 A32 1.89633 0.00000 -0.00001 -0.00001 -0.00002 1.89631 A33 1.89680 0.00000 -0.00001 0.00001 0.00000 1.89680 A34 1.92127 0.00000 -0.00002 0.00004 0.00002 1.92129 A35 1.76803 -0.00002 -0.00003 -0.00006 -0.00009 1.76794 D1 0.99361 0.00000 -0.00014 0.00026 0.00011 0.99372 D2 -3.10255 0.00000 -0.00010 0.00020 0.00011 -3.10244 D3 -1.13881 0.00000 -0.00011 0.00016 0.00005 -1.13876 D4 -1.10412 0.00000 -0.00016 0.00028 0.00012 -1.10400 D5 1.08291 0.00000 -0.00011 0.00023 0.00011 1.08302 D6 3.04665 0.00000 -0.00012 0.00018 0.00006 3.04671 D7 3.09072 0.00000 -0.00015 0.00027 0.00012 3.09084 D8 -1.00544 0.00000 -0.00010 0.00022 0.00012 -1.00532 D9 0.95831 0.00000 -0.00011 0.00017 0.00006 0.95837 D10 -1.02490 0.00000 0.00007 0.00003 0.00009 -1.02481 D11 -3.03534 0.00000 0.00007 0.00003 0.00011 -3.03524 D12 1.11121 0.00000 0.00005 0.00003 0.00008 1.11129 D13 3.07237 0.00000 0.00003 0.00009 0.00012 3.07249 D14 1.06193 0.00000 0.00004 0.00010 0.00013 1.06207 D15 -1.07470 0.00000 0.00001 0.00010 0.00011 -1.07459 D16 1.11603 0.00000 0.00006 0.00010 0.00016 1.11619 D17 -0.89441 0.00000 0.00006 0.00011 0.00017 -0.89423 D18 -3.03104 0.00000 0.00004 0.00011 0.00014 -3.03089 D19 -1.06494 0.00000 -0.00005 0.00029 0.00024 -1.06470 D20 3.12448 0.00000 -0.00007 0.00028 0.00021 3.12470 D21 1.02216 0.00000 -0.00006 0.00027 0.00021 1.02236 D22 1.12826 0.00000 -0.00002 0.00024 0.00022 1.12848 D23 -0.96550 0.00000 -0.00004 0.00024 0.00020 -0.96531 D24 -3.06783 0.00000 -0.00003 0.00022 0.00019 -3.06764 D25 -3.11816 0.00000 -0.00006 0.00029 0.00023 -3.11793 D26 1.07126 0.00000 -0.00008 0.00029 0.00021 1.07146 D27 -1.03107 0.00000 -0.00007 0.00027 0.00020 -1.03087 D28 1.02250 0.00000 -0.00002 0.00001 -0.00001 1.02249 D29 -1.13564 0.00000 0.00001 -0.00005 -0.00004 -1.13568 D30 3.08712 0.00000 0.00000 -0.00004 -0.00005 3.08707 D31 -1.33158 0.00000 -0.00007 -0.00043 -0.00049 -1.33207 D32 1.83068 -0.00001 -0.00051 -0.00072 -0.00123 1.82944 D33 0.77682 0.00000 -0.00011 -0.00041 -0.00052 0.77629 D34 -2.34411 -0.00001 -0.00056 -0.00071 -0.00126 -2.34537 D35 2.84148 0.00000 -0.00008 -0.00040 -0.00048 2.84100 D36 -0.27945 0.00000 -0.00052 -0.00070 -0.00122 -0.28067 D37 1.12875 0.00000 0.00148 -0.00081 0.00066 1.12941 D38 -0.93174 0.00000 0.00141 -0.00083 0.00058 -0.93116 D39 -3.04859 0.00000 0.00139 -0.00080 0.00059 -3.04800 D40 -1.99204 0.00000 0.00103 -0.00111 -0.00008 -1.99212 D41 2.23066 0.00000 0.00096 -0.00113 -0.00017 2.23050 D42 0.11381 0.00000 0.00094 -0.00109 -0.00015 0.11366 D43 1.90496 0.00000 0.00011 -0.00039 -0.00028 1.90468 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001939 0.001800 NO RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-1.631181D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.269260 -0.184871 1.960581 2 6 0 0.881345 0.689651 1.441737 3 1 0 0.005480 1.052777 1.978761 4 1 0 1.644057 1.467635 1.453704 5 6 0 0.508458 0.347501 0.006704 6 6 0 -0.520615 -0.804647 -0.064985 7 1 0 -0.069262 -1.668891 0.430425 8 1 0 -0.647806 -1.058056 -1.121739 9 6 0 -1.841366 -0.501861 0.546110 10 1 0 -1.931259 -0.509940 1.623821 11 6 0 -3.037359 -0.215245 -0.285590 12 1 0 -3.331460 -1.089856 -0.879764 13 1 0 -2.844282 0.585516 -1.008442 14 1 0 -3.895421 0.076428 0.317662 15 6 0 0.016647 1.576870 -0.742825 16 1 0 -0.873422 1.970524 -0.253740 17 1 0 -0.232647 1.328942 -1.774517 18 1 0 0.783530 2.350332 -0.745476 19 8 0 1.682245 -0.011300 -0.742185 20 8 0 2.330911 -1.123819 -0.131929 21 1 0 2.146749 -1.821320 -0.767875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088332 0.000000 3 H 1.768967 1.089677 0.000000 4 H 1.768665 1.089556 1.769951 0.000000 5 C 2.163301 1.521653 2.153929 2.153624 0.000000 6 C 2.773209 2.543350 2.811352 3.486472 1.546472 7 H 2.517009 2.736627 3.132157 3.717574 2.139891 8 H 3.733402 3.458929 3.807296 4.273718 2.141477 9 C 3.431793 3.104030 2.807174 4.104974 2.556178 10 H 3.234563 3.063154 2.513767 4.089331 3.049998 11 C 4.857281 4.377070 3.999255 5.269999 3.602074 12 H 5.482078 5.128717 4.888477 6.061485 4.194853 13 H 5.131259 4.460328 4.154860 5.194756 3.511131 14 H 5.425992 4.945410 4.350808 5.823389 4.423157 15 C 3.461383 2.511407 2.771611 2.735897 1.521519 16 H 3.760323 2.755809 2.568811 3.083174 2.147470 17 H 4.300967 3.463230 3.770951 3.736665 2.164535 18 H 3.739777 2.747967 3.116164 2.521121 2.157028 19 O 2.739640 2.429463 3.368583 2.647761 1.437829 20 O 2.527316 2.804700 3.821023 3.114746 2.346346 21 H 3.300368 3.576117 4.515471 4.000668 2.826263 6 7 8 9 10 6 C 0.000000 7 H 1.093649 0.000000 8 H 1.094131 1.765515 0.000000 9 C 1.486438 2.125016 2.125008 0.000000 10 H 2.220097 2.496877 3.079899 1.081483 0.000000 11 C 2.594237 3.381622 2.668228 1.484680 2.226242 12 H 2.940418 3.562838 2.694728 2.144583 2.926569 13 H 2.867419 3.854014 2.745664 2.145895 2.993734 14 H 3.508850 4.206940 3.729066 2.146101 2.430599 15 C 2.533721 3.452370 2.743704 3.071594 3.708116 16 H 2.803868 3.789472 3.158579 2.772970 3.285872 17 H 2.749114 3.724979 2.509231 3.365283 4.220838 18 H 3.481056 4.273657 3.715832 4.085740 4.600521 19 O 2.437333 2.681492 2.582421 3.783674 4.347877 20 O 2.870114 2.524713 3.139555 4.272524 4.650333 21 H 2.939815 2.523859 2.918447 4.401431 4.906127 11 12 13 14 15 11 C 0.000000 12 H 1.097489 0.000000 13 H 1.095907 1.749506 0.000000 14 H 1.088694 1.764114 1.767092 0.000000 15 C 3.570392 4.282523 3.039450 4.322064 0.000000 16 H 3.075911 3.974894 2.524304 3.612005 1.089216 17 H 3.530982 4.031602 2.821381 4.400218 1.089957 18 H 4.625243 5.365265 4.042864 5.309753 1.089201 19 O 4.746024 5.130249 4.573460 5.678145 2.301413 20 O 5.446783 5.711642 5.520211 6.356881 3.608702 21 H 5.448583 5.527960 5.546272 6.425547 4.010693 16 17 18 19 20 16 H 0.000000 17 H 1.770588 0.000000 18 H 1.769618 1.770531 0.000000 19 O 3.270725 2.555146 2.526857 0.000000 20 O 4.456181 3.909727 3.852344 1.425089 0.000000 21 H 4.874818 4.074188 4.388798 1.868849 0.961691 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 1.268846 -0.170907 1.966102 2 6 0 0.864381 0.698839 1.451888 3 1 0 -0.018646 1.041949 1.990344 4 1 0 1.611895 1.491349 1.468710 5 6 0 0.498989 0.357576 0.014718 6 6 0 -0.507566 -0.813839 -0.064092 7 1 0 -0.039860 -1.671950 0.426788 8 1 0 -0.629237 -1.063745 -1.122329 9 6 0 -1.834270 -0.540074 0.547797 10 1 0 -1.924596 -0.555919 1.625386 11 6 0 -3.035115 -0.271993 -0.283092 12 1 0 -3.311910 -1.148789 -0.882337 13 1 0 -2.857156 0.536384 -1.001333 14 1 0 -3.898997 -0.000347 0.321203 15 6 0 -0.016086 1.581377 -0.728266 16 1 0 -0.913878 1.955003 -0.237589 17 1 0 -0.259957 1.334451 -1.761494 18 1 0 0.735694 2.369528 -0.726085 19 8 0 1.679918 0.025736 -0.735375 20 8 0 2.349637 -1.077428 -0.130904 21 1 0 2.179359 -1.774791 -0.770857 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2093198 1.2217637 1.1480173 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.6849479945 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.6712272355 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000174 0.000008 -0.000065 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795316292 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001293 0.000001263 0.000000128 2 6 0.000003735 0.000000699 -0.000001561 3 1 0.000001486 -0.000001524 -0.000002070 4 1 -0.000002107 -0.000001167 0.000001108 5 6 0.000000922 0.000000089 0.000000714 6 6 -0.000000517 -0.000002660 0.000003461 7 1 -0.000000355 0.000000742 -0.000001775 8 1 0.000000965 0.000000067 0.000001756 9 6 0.000006769 0.000003904 -0.000007234 10 1 -0.000002176 -0.000001841 -0.000001621 11 6 -0.000003133 -0.000001412 -0.000000526 12 1 0.000001001 0.000001249 0.000000643 13 1 -0.000000221 -0.000001502 0.000001591 14 1 0.000002619 -0.000001219 -0.000000706 15 6 -0.000001214 0.000003967 -0.000003015 16 1 0.000001013 0.000000107 -0.000000899 17 1 -0.000000261 0.000000849 0.000002249 18 1 -0.000002168 -0.000001221 0.000000782 19 8 -0.000009689 0.000009893 0.000003257 20 8 0.000001020 -0.000014897 -0.000004121 21 1 0.000003605 0.000004614 0.000007838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014897 RMS 0.000003555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011767 RMS 0.000002354 Search for a local minimum. Step number 16 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.04D-08 DEPred=-1.63D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.71D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00146 0.00306 0.00344 0.00443 Eigenvalues --- 0.00585 0.00799 0.01292 0.04155 0.04712 Eigenvalues --- 0.05560 0.05587 0.05616 0.05682 0.05722 Eigenvalues --- 0.06142 0.06985 0.07065 0.07669 0.09704 Eigenvalues --- 0.13071 0.14949 0.15805 0.15975 0.15992 Eigenvalues --- 0.16000 0.16020 0.16034 0.16057 0.16145 Eigenvalues --- 0.16197 0.16342 0.17351 0.18094 0.19534 Eigenvalues --- 0.23573 0.27693 0.29130 0.29721 0.30601 Eigenvalues --- 0.32689 0.33095 0.33614 0.33689 0.33856 Eigenvalues --- 0.33952 0.34138 0.34209 0.34219 0.34265 Eigenvalues --- 0.34377 0.34865 0.34982 0.37379 0.40229 Eigenvalues --- 0.45355 0.58559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.41838914D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.91661 0.14655 -0.07038 -0.01774 0.02496 Iteration 1 RMS(Cart)= 0.00008618 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 R2 2.05919 0.00000 0.00000 0.00000 -0.00001 2.05918 R3 2.05896 0.00000 0.00000 0.00000 -0.00001 2.05896 R4 2.87551 0.00000 -0.00001 0.00000 -0.00001 2.87550 R5 2.92241 0.00000 0.00000 0.00000 -0.00001 2.92240 R6 2.87525 0.00000 0.00000 0.00001 0.00001 2.87527 R7 2.71710 -0.00001 0.00000 -0.00001 -0.00001 2.71709 R8 2.06670 0.00000 -0.00001 0.00000 -0.00001 2.06669 R9 2.06761 0.00000 0.00000 0.00000 0.00000 2.06761 R10 2.80896 -0.00001 -0.00001 -0.00001 -0.00002 2.80894 R11 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R12 2.80564 0.00000 0.00000 0.00000 0.00000 2.80564 R13 2.07395 0.00000 0.00000 -0.00001 -0.00001 2.07395 R14 2.07096 0.00000 -0.00001 0.00000 -0.00001 2.07096 R15 2.05733 0.00000 0.00000 0.00000 -0.00001 2.05733 R16 2.05832 0.00000 0.00000 0.00000 0.00000 2.05832 R17 2.05972 0.00000 0.00000 0.00000 -0.00001 2.05971 R18 2.05829 0.00000 0.00000 0.00000 -0.00001 2.05829 R19 2.69303 0.00001 0.00003 0.00001 0.00003 2.69306 R20 1.81733 -0.00001 -0.00001 -0.00001 -0.00001 1.81732 A1 1.89581 0.00000 0.00000 0.00000 -0.00001 1.89580 A2 1.89549 0.00000 0.00000 0.00000 0.00000 1.89549 A3 1.93506 0.00000 0.00000 0.00000 0.00000 1.93506 A4 1.89579 0.00000 0.00000 0.00000 0.00000 1.89579 A5 1.92062 0.00000 -0.00001 0.00000 -0.00001 1.92061 A6 1.92033 0.00000 0.00001 0.00000 0.00001 1.92034 A7 1.95444 0.00000 0.00000 0.00000 0.00001 1.95445 A8 1.94132 0.00000 0.00000 0.00001 0.00001 1.94133 A9 1.92544 0.00000 -0.00001 -0.00001 -0.00001 1.92543 A10 1.94339 0.00000 0.00002 -0.00001 0.00001 1.94341 A11 1.91046 0.00000 -0.00001 -0.00002 -0.00002 1.91044 A12 1.78127 0.00000 0.00000 0.00001 0.00001 1.78128 A13 1.86828 0.00000 0.00000 0.00001 0.00000 1.86828 A14 1.86992 0.00000 0.00000 -0.00001 -0.00001 1.86991 A15 2.00473 0.00000 0.00000 0.00000 0.00000 2.00473 A16 1.87807 0.00000 0.00000 0.00000 0.00000 1.87807 A17 1.91925 0.00000 0.00000 0.00000 0.00001 1.91925 A18 1.91873 0.00000 0.00000 0.00000 0.00000 1.91873 A19 2.07375 0.00000 0.00000 0.00000 0.00000 2.07374 A20 2.12326 0.00001 0.00001 0.00002 0.00003 2.12329 A21 2.08601 0.00000 -0.00002 -0.00001 -0.00003 2.08597 A22 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A23 1.94833 0.00000 0.00000 0.00001 0.00001 1.94834 A24 1.95651 0.00000 -0.00001 -0.00001 -0.00002 1.95649 A25 1.84669 0.00000 0.00001 0.00000 0.00001 1.84670 A26 1.87789 0.00000 -0.00001 0.00002 0.00001 1.87789 A27 1.88450 0.00000 0.00001 -0.00001 0.00000 1.88450 A28 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A29 1.93524 0.00000 0.00000 0.00001 0.00001 1.93525 A30 1.92557 0.00000 0.00000 0.00000 -0.00001 1.92557 A31 1.89687 0.00000 0.00000 0.00000 -0.00001 1.89687 A32 1.89631 0.00000 0.00000 0.00000 -0.00001 1.89630 A33 1.89680 0.00000 0.00000 0.00000 0.00000 1.89681 A34 1.92129 0.00000 -0.00001 0.00000 -0.00001 1.92128 A35 1.76794 0.00001 0.00000 0.00001 0.00001 1.76795 D1 0.99372 0.00000 0.00000 0.00002 0.00002 0.99374 D2 -3.10244 0.00000 0.00002 0.00002 0.00004 -3.10240 D3 -1.13876 0.00000 0.00001 0.00004 0.00005 -1.13870 D4 -1.10400 0.00000 0.00001 0.00002 0.00003 -1.10397 D5 1.08302 0.00000 0.00003 0.00003 0.00006 1.08308 D6 3.04671 0.00000 0.00002 0.00005 0.00007 3.04678 D7 3.09084 0.00000 0.00001 0.00002 0.00003 3.09088 D8 -1.00532 0.00000 0.00003 0.00003 0.00006 -1.00526 D9 0.95837 0.00000 0.00002 0.00005 0.00007 0.95844 D10 -1.02481 0.00000 -0.00002 0.00009 0.00007 -1.02474 D11 -3.03524 0.00000 -0.00002 0.00010 0.00008 -3.03516 D12 1.11129 0.00000 -0.00002 0.00010 0.00008 1.11137 D13 3.07249 0.00000 -0.00003 0.00008 0.00005 3.07254 D14 1.06207 0.00000 -0.00002 0.00008 0.00006 1.06212 D15 -1.07459 0.00000 -0.00003 0.00009 0.00006 -1.07453 D16 1.11619 0.00000 -0.00004 0.00008 0.00004 1.11623 D17 -0.89423 0.00000 -0.00003 0.00008 0.00005 -0.89418 D18 -3.03089 0.00000 -0.00003 0.00009 0.00005 -3.03084 D19 -1.06470 0.00000 0.00002 0.00005 0.00007 -1.06463 D20 3.12470 0.00000 0.00002 0.00005 0.00007 3.12476 D21 1.02236 0.00000 0.00002 0.00004 0.00006 1.02242 D22 1.12848 0.00000 0.00003 0.00006 0.00009 1.12858 D23 -0.96531 0.00000 0.00003 0.00006 0.00009 -0.96522 D24 -3.06764 0.00000 0.00003 0.00005 0.00008 -3.06756 D25 -3.11793 0.00000 0.00003 0.00004 0.00008 -3.11785 D26 1.07146 0.00000 0.00003 0.00004 0.00007 1.07154 D27 -1.03087 0.00000 0.00003 0.00003 0.00006 -1.03080 D28 1.02249 0.00000 0.00001 0.00005 0.00006 1.02255 D29 -1.13568 0.00000 0.00002 0.00006 0.00007 -1.13561 D30 3.08707 0.00000 0.00000 0.00006 0.00006 3.08714 D31 -1.33207 0.00000 -0.00013 -0.00006 -0.00019 -1.33226 D32 1.82944 0.00000 0.00003 -0.00012 -0.00009 1.82936 D33 0.77629 0.00000 -0.00013 -0.00005 -0.00018 0.77611 D34 -2.34537 0.00000 0.00003 -0.00011 -0.00008 -2.34545 D35 2.84100 0.00000 -0.00013 -0.00005 -0.00018 2.84082 D36 -0.28067 0.00000 0.00003 -0.00011 -0.00008 -0.28075 D37 1.12941 0.00000 0.00024 -0.00037 -0.00013 1.12928 D38 -0.93116 0.00000 0.00023 -0.00037 -0.00014 -0.93130 D39 -3.04800 0.00000 0.00022 -0.00036 -0.00014 -3.04813 D40 -1.99212 0.00000 0.00040 -0.00043 -0.00003 -1.99215 D41 2.23050 0.00000 0.00038 -0.00043 -0.00005 2.23045 D42 0.11366 0.00000 0.00037 -0.00041 -0.00004 0.11362 D43 1.90468 0.00000 0.00008 -0.00004 0.00003 1.90472 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000307 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.258240D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5217 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5465 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5215 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4378 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0936 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4864 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0815 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4847 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0975 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0959 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0892 -DE/DX = 0.0 ! ! R17 R(15,17) 1.09 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4251 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9617 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6217 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6034 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8707 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6209 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.0436 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0266 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.9814 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.2297 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.3196 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.3483 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.4615 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.0595 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.0446 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.1384 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.8625 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.6056 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.9648 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.9352 -DE/DX = 0.0 ! ! A19 A(6,9,10) 118.8169 -DE/DX = 0.0 ! ! A20 A(6,9,11) 121.6539 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.5194 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.4265 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.6312 -DE/DX = 0.0 ! ! A24 A(9,11,14) 112.0998 -DE/DX = 0.0 ! ! A25 A(12,11,13) 105.8076 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.595 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.9739 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.5698 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.8809 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.3273 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.6828 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.6506 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.6787 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.0817 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.2953 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.9358 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -177.757 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -65.2459 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -63.2547 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.0525 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 174.5636 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.0923 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.6005 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.9106 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -58.7175 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -173.9062 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 63.6723 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 176.0406 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 60.8519 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -61.5696 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 63.9529 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -51.2358 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -173.6573 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -61.0027 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 179.0319 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 58.5771 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 64.6574 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -55.3081 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.7628 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -178.6442 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 61.3903 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -59.0644 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 58.5845 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -65.0698 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 176.8763 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -76.3222 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 104.8195 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 44.4783 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -134.38 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 162.7772 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) -16.0811 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 64.7104 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -53.3514 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -174.6373 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -114.1401 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 127.7981 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 6.5122 -DE/DX = 0.0 ! ! D43 D(5,19,20,21) 109.1303 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.269260 -0.184871 1.960581 2 6 0 0.881345 0.689651 1.441737 3 1 0 0.005480 1.052777 1.978761 4 1 0 1.644057 1.467635 1.453704 5 6 0 0.508458 0.347501 0.006704 6 6 0 -0.520615 -0.804647 -0.064985 7 1 0 -0.069262 -1.668891 0.430425 8 1 0 -0.647806 -1.058056 -1.121739 9 6 0 -1.841366 -0.501861 0.546110 10 1 0 -1.931259 -0.509940 1.623821 11 6 0 -3.037359 -0.215245 -0.285590 12 1 0 -3.331460 -1.089856 -0.879764 13 1 0 -2.844282 0.585516 -1.008442 14 1 0 -3.895421 0.076428 0.317662 15 6 0 0.016647 1.576870 -0.742825 16 1 0 -0.873422 1.970524 -0.253740 17 1 0 -0.232647 1.328942 -1.774517 18 1 0 0.783530 2.350332 -0.745476 19 8 0 1.682245 -0.011300 -0.742185 20 8 0 2.330911 -1.123819 -0.131929 21 1 0 2.146749 -1.821320 -0.767875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088332 0.000000 3 H 1.768967 1.089677 0.000000 4 H 1.768665 1.089556 1.769951 0.000000 5 C 2.163301 1.521653 2.153929 2.153624 0.000000 6 C 2.773209 2.543350 2.811352 3.486472 1.546472 7 H 2.517009 2.736627 3.132157 3.717574 2.139891 8 H 3.733402 3.458929 3.807296 4.273718 2.141477 9 C 3.431793 3.104030 2.807174 4.104974 2.556178 10 H 3.234563 3.063154 2.513767 4.089331 3.049998 11 C 4.857281 4.377070 3.999255 5.269999 3.602074 12 H 5.482078 5.128717 4.888477 6.061485 4.194853 13 H 5.131259 4.460328 4.154860 5.194756 3.511131 14 H 5.425992 4.945410 4.350808 5.823389 4.423157 15 C 3.461383 2.511407 2.771611 2.735897 1.521519 16 H 3.760323 2.755809 2.568811 3.083174 2.147470 17 H 4.300967 3.463230 3.770951 3.736665 2.164535 18 H 3.739777 2.747967 3.116164 2.521121 2.157028 19 O 2.739640 2.429463 3.368583 2.647761 1.437829 20 O 2.527316 2.804700 3.821023 3.114746 2.346346 21 H 3.300368 3.576117 4.515471 4.000668 2.826263 6 7 8 9 10 6 C 0.000000 7 H 1.093649 0.000000 8 H 1.094131 1.765515 0.000000 9 C 1.486438 2.125016 2.125008 0.000000 10 H 2.220097 2.496877 3.079899 1.081483 0.000000 11 C 2.594237 3.381622 2.668228 1.484680 2.226242 12 H 2.940418 3.562838 2.694728 2.144583 2.926569 13 H 2.867419 3.854014 2.745664 2.145895 2.993734 14 H 3.508850 4.206940 3.729066 2.146101 2.430599 15 C 2.533721 3.452370 2.743704 3.071594 3.708116 16 H 2.803868 3.789472 3.158579 2.772970 3.285872 17 H 2.749114 3.724979 2.509231 3.365283 4.220838 18 H 3.481056 4.273657 3.715832 4.085740 4.600521 19 O 2.437333 2.681492 2.582421 3.783674 4.347877 20 O 2.870114 2.524713 3.139555 4.272524 4.650333 21 H 2.939815 2.523859 2.918447 4.401431 4.906127 11 12 13 14 15 11 C 0.000000 12 H 1.097489 0.000000 13 H 1.095907 1.749506 0.000000 14 H 1.088694 1.764114 1.767092 0.000000 15 C 3.570392 4.282523 3.039450 4.322064 0.000000 16 H 3.075911 3.974894 2.524304 3.612005 1.089216 17 H 3.530982 4.031602 2.821381 4.400218 1.089957 18 H 4.625243 5.365265 4.042864 5.309753 1.089201 19 O 4.746024 5.130249 4.573460 5.678145 2.301413 20 O 5.446783 5.711642 5.520211 6.356881 3.608702 21 H 5.448583 5.527960 5.546272 6.425547 4.010693 16 17 18 19 20 16 H 0.000000 17 H 1.770588 0.000000 18 H 1.769618 1.770531 0.000000 19 O 3.270725 2.555146 2.526857 0.000000 20 O 4.456181 3.909727 3.852344 1.425089 0.000000 21 H 4.874818 4.074188 4.388798 1.868849 0.961691 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 1.268846 -0.170907 1.966102 2 6 0 0.864381 0.698839 1.451888 3 1 0 -0.018646 1.041949 1.990344 4 1 0 1.611895 1.491349 1.468710 5 6 0 0.498989 0.357576 0.014718 6 6 0 -0.507566 -0.813839 -0.064092 7 1 0 -0.039860 -1.671950 0.426788 8 1 0 -0.629237 -1.063745 -1.122329 9 6 0 -1.834270 -0.540074 0.547797 10 1 0 -1.924596 -0.555919 1.625386 11 6 0 -3.035115 -0.271993 -0.283092 12 1 0 -3.311910 -1.148789 -0.882337 13 1 0 -2.857156 0.536384 -1.001333 14 1 0 -3.898997 -0.000347 0.321203 15 6 0 -0.016086 1.581377 -0.728266 16 1 0 -0.913878 1.955003 -0.237589 17 1 0 -0.259957 1.334451 -1.761494 18 1 0 0.735694 2.369528 -0.726085 19 8 0 1.679918 0.025736 -0.735375 20 8 0 2.349637 -1.077428 -0.130904 21 1 0 2.179359 -1.774791 -0.770857 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2093198 1.2217637 1.1480173 ********************************************************************** 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 -- -19.30589 -19.30548 -10.34890 -10.29363 -10.28446 Alpha occ. eigenvalues -- -10.28139 -10.27650 -10.26888 -1.23028 -1.01957 Alpha occ. eigenvalues -- -0.90777 -0.85671 -0.79625 -0.79037 -0.69414 Alpha occ. eigenvalues -- -0.64787 -0.60907 -0.57830 -0.56395 -0.54184 Alpha occ. eigenvalues -- -0.51588 -0.51016 -0.50018 -0.47659 -0.47151 Alpha occ. eigenvalues -- -0.46760 -0.44487 -0.43673 -0.42701 -0.42028 Alpha occ. eigenvalues -- -0.38256 -0.35618 -0.26543 Alpha virt. eigenvalues -- 0.02833 0.03399 0.03748 0.03953 0.05264 Alpha virt. eigenvalues -- 0.05355 0.05662 0.05714 0.06028 0.07695 Alpha virt. eigenvalues -- 0.08039 0.08212 0.08701 0.09949 0.10403 Alpha virt. eigenvalues -- 0.11271 0.11629 0.11674 0.12159 0.12240 Alpha virt. eigenvalues -- 0.12996 0.13694 0.13907 0.14089 0.14623 Alpha virt. eigenvalues -- 0.14910 0.15193 0.15509 0.16022 0.16424 Alpha virt. eigenvalues -- 0.17251 0.17628 0.18027 0.18649 0.18780 Alpha virt. eigenvalues -- 0.19945 0.20223 0.21078 0.21875 0.22545 Alpha virt. eigenvalues -- 0.22865 0.23244 0.23600 0.24547 0.25078 Alpha virt. eigenvalues -- 0.25965 0.26417 0.26614 0.27233 0.27643 Alpha virt. eigenvalues -- 0.27942 0.28113 0.29055 0.29652 0.29914 Alpha virt. eigenvalues -- 0.30420 0.30819 0.31358 0.32202 0.32379 Alpha virt. eigenvalues -- 0.32855 0.33200 0.33845 0.34285 0.34731 Alpha virt. eigenvalues -- 0.35162 0.35829 0.36174 0.36314 0.37264 Alpha virt. eigenvalues -- 0.38239 0.38510 0.38703 0.38873 0.39034 Alpha virt. eigenvalues -- 0.39216 0.40128 0.40549 0.41261 0.41598 Alpha virt. eigenvalues -- 0.41893 0.42153 0.42911 0.43143 0.43577 Alpha virt. eigenvalues -- 0.43909 0.44184 0.44715 0.45072 0.45695 Alpha virt. eigenvalues -- 0.46562 0.46703 0.47177 0.47487 0.48224 Alpha virt. eigenvalues -- 0.48687 0.49268 0.49786 0.50281 0.50421 Alpha virt. eigenvalues -- 0.50958 0.51558 0.51765 0.52467 0.52956 Alpha virt. eigenvalues -- 0.53243 0.53866 0.55003 0.55350 0.56082 Alpha virt. eigenvalues -- 0.56177 0.56717 0.57431 0.58102 0.58486 Alpha virt. eigenvalues -- 0.59190 0.60137 0.60277 0.60905 0.62196 Alpha virt. eigenvalues -- 0.62412 0.62679 0.63104 0.63990 0.64435 Alpha virt. eigenvalues -- 0.64603 0.65311 0.66467 0.66745 0.67445 Alpha virt. eigenvalues -- 0.68263 0.69487 0.70092 0.70581 0.71291 Alpha virt. eigenvalues -- 0.72249 0.73164 0.74396 0.75135 0.76312 Alpha virt. eigenvalues -- 0.76529 0.76925 0.77347 0.78130 0.78588 Alpha virt. eigenvalues -- 0.79824 0.79888 0.80257 0.81225 0.81987 Alpha virt. eigenvalues -- 0.82371 0.82464 0.82978 0.83579 0.84029 Alpha virt. eigenvalues -- 0.84549 0.84949 0.85611 0.87186 0.87858 Alpha virt. eigenvalues -- 0.88116 0.88704 0.89271 0.90212 0.91389 Alpha virt. eigenvalues -- 0.91516 0.92211 0.92643 0.92734 0.92956 Alpha virt. eigenvalues -- 0.93927 0.94545 0.95343 0.95496 0.95967 Alpha virt. eigenvalues -- 0.96382 0.96802 0.97391 0.98291 0.98597 Alpha virt. eigenvalues -- 0.99607 0.99824 1.00798 1.01943 1.02680 Alpha virt. eigenvalues -- 1.03599 1.04099 1.04291 1.04798 1.05568 Alpha virt. eigenvalues -- 1.06500 1.06887 1.07372 1.08507 1.09564 Alpha virt. eigenvalues -- 1.09944 1.10466 1.11452 1.12252 1.12376 Alpha virt. eigenvalues -- 1.13251 1.13782 1.14439 1.15275 1.15538 Alpha virt. eigenvalues -- 1.16277 1.16834 1.18557 1.18946 1.19434 Alpha virt. eigenvalues -- 1.20419 1.20749 1.21565 1.22086 1.23183 Alpha virt. eigenvalues -- 1.23828 1.24229 1.25341 1.25728 1.26293 Alpha virt. eigenvalues -- 1.26737 1.27793 1.28606 1.29076 1.29730 Alpha virt. eigenvalues -- 1.30898 1.31961 1.32274 1.33557 1.34280 Alpha virt. eigenvalues -- 1.35049 1.36489 1.36823 1.37256 1.37873 Alpha virt. eigenvalues -- 1.39404 1.39509 1.40333 1.40820 1.42060 Alpha virt. eigenvalues -- 1.42552 1.42604 1.43740 1.44092 1.44509 Alpha virt. eigenvalues -- 1.46830 1.47150 1.47547 1.48316 1.48882 Alpha virt. eigenvalues -- 1.50203 1.51116 1.51571 1.51871 1.53023 Alpha virt. eigenvalues -- 1.53736 1.54483 1.55146 1.55406 1.57120 Alpha virt. eigenvalues -- 1.57719 1.58024 1.58411 1.59206 1.59511 Alpha virt. eigenvalues -- 1.60967 1.61155 1.61742 1.62363 1.63150 Alpha virt. eigenvalues -- 1.63684 1.64895 1.66433 1.66638 1.67186 Alpha virt. eigenvalues -- 1.67547 1.68547 1.68926 1.69834 1.70764 Alpha virt. eigenvalues -- 1.71064 1.72490 1.73561 1.73891 1.74259 Alpha virt. eigenvalues -- 1.75472 1.76024 1.76480 1.77474 1.78289 Alpha virt. eigenvalues -- 1.78853 1.79837 1.80785 1.81210 1.82226 Alpha virt. eigenvalues -- 1.83880 1.84227 1.85490 1.86085 1.86587 Alpha virt. eigenvalues -- 1.88026 1.88545 1.89381 1.90045 1.90613 Alpha virt. eigenvalues -- 1.91046 1.92289 1.93033 1.93845 1.94597 Alpha virt. eigenvalues -- 1.95282 1.97175 1.97488 1.98777 1.99252 Alpha virt. eigenvalues -- 2.00167 2.01911 2.02636 2.03980 2.05230 Alpha virt. eigenvalues -- 2.06066 2.06718 2.08081 2.08945 2.09073 Alpha virt. eigenvalues -- 2.11563 2.12322 2.12650 2.13321 2.14331 Alpha virt. eigenvalues -- 2.14773 2.16815 2.16999 2.17305 2.19005 Alpha virt. eigenvalues -- 2.20160 2.21155 2.21378 2.23805 2.24572 Alpha virt. eigenvalues -- 2.25373 2.26129 2.26959 2.28522 2.29558 Alpha virt. eigenvalues -- 2.30805 2.31824 2.33557 2.34219 2.35144 Alpha virt. eigenvalues -- 2.36392 2.37154 2.39208 2.40571 2.41472 Alpha virt. eigenvalues -- 2.43302 2.44771 2.46548 2.48533 2.49774 Alpha virt. eigenvalues -- 2.51298 2.53775 2.55856 2.58510 2.59009 Alpha virt. eigenvalues -- 2.61629 2.64663 2.64820 2.68666 2.70658 Alpha virt. eigenvalues -- 2.70871 2.72336 2.75506 2.77905 2.79614 Alpha virt. eigenvalues -- 2.82336 2.83270 2.88344 2.89110 2.93328 Alpha virt. eigenvalues -- 2.96364 3.01038 3.02590 3.03471 3.06799 Alpha virt. eigenvalues -- 3.08433 3.11030 3.12471 3.17436 3.18059 Alpha virt. eigenvalues -- 3.18356 3.20167 3.21930 3.23196 3.25948 Alpha virt. eigenvalues -- 3.27714 3.28034 3.30802 3.32051 3.33278 Alpha virt. eigenvalues -- 3.34610 3.35158 3.36425 3.37943 3.40005 Alpha virt. eigenvalues -- 3.42445 3.43152 3.43646 3.44307 3.45239 Alpha virt. eigenvalues -- 3.46864 3.47550 3.49247 3.50548 3.51382 Alpha virt. eigenvalues -- 3.52936 3.53448 3.55514 3.55655 3.56900 Alpha virt. eigenvalues -- 3.57746 3.59621 3.60716 3.61792 3.62365 Alpha virt. eigenvalues -- 3.62762 3.63859 3.65004 3.67317 3.67910 Alpha virt. eigenvalues -- 3.68175 3.69120 3.70167 3.71361 3.71957 Alpha virt. eigenvalues -- 3.72759 3.75018 3.76667 3.76723 3.77865 Alpha virt. eigenvalues -- 3.78747 3.79379 3.80934 3.82173 3.83282 Alpha virt. eigenvalues -- 3.84330 3.84812 3.85719 3.87871 3.88584 Alpha virt. eigenvalues -- 3.91049 3.92887 3.93739 3.93821 3.94337 Alpha virt. eigenvalues -- 3.96102 3.97032 3.97735 3.98939 3.99654 Alpha virt. eigenvalues -- 4.00611 4.01088 4.03248 4.04951 4.06018 Alpha virt. eigenvalues -- 4.07670 4.09610 4.10560 4.12009 4.12194 Alpha virt. eigenvalues -- 4.13152 4.14252 4.16407 4.17187 4.19494 Alpha virt. eigenvalues -- 4.20916 4.21299 4.22981 4.23632 4.24531 Alpha virt. eigenvalues -- 4.25256 4.26462 4.27046 4.28735 4.29526 Alpha virt. eigenvalues -- 4.32948 4.33842 4.35287 4.37717 4.40289 Alpha virt. eigenvalues -- 4.40792 4.42112 4.44208 4.45302 4.46229 Alpha virt. eigenvalues -- 4.47309 4.50016 4.51917 4.52587 4.54691 Alpha virt. eigenvalues -- 4.55563 4.57289 4.58019 4.59292 4.61439 Alpha virt. eigenvalues -- 4.62345 4.63578 4.65256 4.65954 4.67245 Alpha virt. eigenvalues -- 4.67322 4.69437 4.70552 4.71119 4.72253 Alpha virt. eigenvalues -- 4.72972 4.73818 4.76555 4.79632 4.81694 Alpha virt. eigenvalues -- 4.82557 4.83585 4.84636 4.86412 4.87541 Alpha virt. eigenvalues -- 4.90151 4.91721 4.92260 4.95019 4.97041 Alpha virt. eigenvalues -- 4.98148 4.99891 5.01034 5.02253 5.04288 Alpha virt. eigenvalues -- 5.05028 5.06620 5.07034 5.10362 5.11310 Alpha virt. eigenvalues -- 5.12768 5.13595 5.14801 5.15073 5.17165 Alpha virt. eigenvalues -- 5.18199 5.19788 5.20561 5.22560 5.24023 Alpha virt. eigenvalues -- 5.26397 5.27642 5.29754 5.30069 5.31514 Alpha virt. eigenvalues -- 5.31848 5.33480 5.37084 5.37880 5.40871 Alpha virt. eigenvalues -- 5.41367 5.42719 5.44319 5.46405 5.48440 Alpha virt. eigenvalues -- 5.50393 5.51970 5.53683 5.55872 5.58585 Alpha virt. eigenvalues -- 5.59837 5.63253 5.66797 5.69086 5.70109 Alpha virt. eigenvalues -- 5.73122 5.82212 5.85704 5.85750 5.88636 Alpha virt. eigenvalues -- 5.89394 5.92126 5.93616 5.95035 5.95840 Alpha virt. eigenvalues -- 6.01310 6.02026 6.03758 6.06960 6.10449 Alpha virt. eigenvalues -- 6.13398 6.14163 6.23164 6.32645 6.37400 Alpha virt. eigenvalues -- 6.38795 6.40899 6.47597 6.53133 6.53283 Alpha virt. eigenvalues -- 6.56752 6.63364 6.66235 6.68620 6.69639 Alpha virt. eigenvalues -- 6.72701 6.74563 6.77935 6.78231 6.86180 Alpha virt. eigenvalues -- 6.95076 6.95433 6.98975 7.02435 7.05247 Alpha virt. eigenvalues -- 7.13901 7.15585 7.21845 7.32807 7.42370 Alpha virt. eigenvalues -- 7.53086 7.65098 7.79642 7.87056 8.26851 Alpha virt. eigenvalues -- 8.42935 15.40208 15.69840 16.42445 17.14084 Alpha virt. eigenvalues -- 17.47044 18.00379 18.74257 19.76935 Beta occ. eigenvalues -- -19.30571 -19.30540 -10.34771 -10.28528 -10.28260 Beta occ. eigenvalues -- -10.28211 -10.27648 -10.26886 -1.22993 -1.01877 Beta occ. eigenvalues -- -0.89667 -0.84771 -0.79485 -0.78917 -0.68009 Beta occ. eigenvalues -- -0.63680 -0.60762 -0.57409 -0.56039 -0.53788 Beta occ. eigenvalues -- -0.51383 -0.50564 -0.48864 -0.47528 -0.46842 Beta occ. eigenvalues -- -0.46603 -0.44137 -0.43206 -0.42405 -0.41680 Beta occ. eigenvalues -- -0.38177 -0.35059 Beta virt. eigenvalues -- 0.02065 0.03160 0.03590 0.03976 0.04155 Beta virt. eigenvalues -- 0.05538 0.05647 0.05923 0.05993 0.06201 Beta virt. eigenvalues -- 0.07957 0.08263 0.08443 0.08898 0.10032 Beta virt. eigenvalues -- 0.10558 0.11455 0.11770 0.11832 0.12394 Beta virt. eigenvalues -- 0.12510 0.13239 0.13911 0.14086 0.14408 Beta virt. eigenvalues -- 0.14800 0.15077 0.15328 0.15663 0.16174 Beta virt. eigenvalues -- 0.16612 0.17605 0.17833 0.18206 0.18794 Beta virt. eigenvalues -- 0.18942 0.20162 0.20325 0.21236 0.22056 Beta virt. eigenvalues -- 0.22670 0.23080 0.23507 0.23887 0.24641 Beta virt. eigenvalues -- 0.25178 0.26216 0.26657 0.26806 0.27526 Beta virt. eigenvalues -- 0.27765 0.28172 0.28258 0.29215 0.29787 Beta virt. eigenvalues -- 0.30109 0.30605 0.31039 0.31488 0.32531 Beta virt. eigenvalues -- 0.32547 0.33174 0.33475 0.33888 0.34427 Beta virt. eigenvalues -- 0.35154 0.35341 0.35898 0.36369 0.36463 Beta virt. eigenvalues -- 0.37462 0.38370 0.38616 0.38773 0.38946 Beta virt. eigenvalues -- 0.39179 0.39302 0.40400 0.40925 0.41367 Beta virt. eigenvalues -- 0.41770 0.42016 0.42438 0.43061 0.43244 Beta virt. eigenvalues -- 0.44055 0.44069 0.44389 0.44874 0.45227 Beta virt. eigenvalues -- 0.45763 0.46635 0.46870 0.47423 0.47599 Beta virt. eigenvalues -- 0.48363 0.48796 0.49373 0.49874 0.50494 Beta virt. eigenvalues -- 0.50618 0.50987 0.51684 0.51882 0.52595 Beta virt. eigenvalues -- 0.53080 0.53371 0.54093 0.55051 0.55399 Beta virt. eigenvalues -- 0.56174 0.56235 0.56770 0.57481 0.58206 Beta virt. eigenvalues -- 0.58720 0.59364 0.60277 0.60296 0.60934 Beta virt. eigenvalues -- 0.62271 0.62503 0.62793 0.63184 0.64202 Beta virt. eigenvalues -- 0.64477 0.64667 0.65361 0.66546 0.66846 Beta virt. eigenvalues -- 0.67615 0.68267 0.69594 0.70115 0.70817 Beta virt. eigenvalues -- 0.71579 0.72390 0.73220 0.74503 0.75245 Beta virt. eigenvalues -- 0.76420 0.76666 0.77114 0.77458 0.78204 Beta virt. eigenvalues -- 0.78740 0.79902 0.79950 0.80369 0.81293 Beta virt. eigenvalues -- 0.82045 0.82419 0.82502 0.83010 0.83671 Beta virt. eigenvalues -- 0.84086 0.84640 0.85029 0.85762 0.87297 Beta virt. eigenvalues -- 0.87892 0.88184 0.88767 0.89305 0.90325 Beta virt. eigenvalues -- 0.91464 0.91559 0.92324 0.92682 0.92785 Beta virt. eigenvalues -- 0.93021 0.94026 0.94625 0.95483 0.95583 Beta virt. eigenvalues -- 0.96124 0.96488 0.97172 0.97475 0.98383 Beta virt. eigenvalues -- 0.98637 0.99709 0.99852 1.00880 1.01990 Beta virt. eigenvalues -- 1.02681 1.03600 1.04179 1.04369 1.04843 Beta virt. eigenvalues -- 1.05602 1.06549 1.06983 1.07457 1.08766 Beta virt. eigenvalues -- 1.09780 1.09939 1.10505 1.11503 1.12379 Beta virt. eigenvalues -- 1.12432 1.13291 1.13840 1.14419 1.15348 Beta virt. eigenvalues -- 1.15627 1.16337 1.16956 1.18595 1.19002 Beta virt. eigenvalues -- 1.19500 1.20408 1.20795 1.21573 1.22162 Beta virt. eigenvalues -- 1.23269 1.23855 1.24217 1.25385 1.25700 Beta virt. eigenvalues -- 1.26428 1.26854 1.27875 1.28676 1.29179 Beta virt. eigenvalues -- 1.29723 1.30949 1.32010 1.32452 1.33562 Beta virt. eigenvalues -- 1.34296 1.35216 1.36592 1.37007 1.37331 Beta virt. eigenvalues -- 1.37899 1.39551 1.39642 1.40401 1.41009 Beta virt. eigenvalues -- 1.42237 1.42660 1.42674 1.43776 1.44261 Beta virt. eigenvalues -- 1.44530 1.46879 1.47317 1.47622 1.48394 Beta virt. eigenvalues -- 1.48978 1.50270 1.51253 1.51643 1.51987 Beta virt. eigenvalues -- 1.53149 1.53818 1.54588 1.55310 1.55810 Beta virt. eigenvalues -- 1.57231 1.57801 1.58105 1.58475 1.59258 Beta virt. eigenvalues -- 1.59610 1.61096 1.61257 1.61839 1.62471 Beta virt. eigenvalues -- 1.63287 1.63835 1.65067 1.66470 1.66943 Beta virt. eigenvalues -- 1.67217 1.67767 1.68662 1.69039 1.69894 Beta virt. eigenvalues -- 1.70865 1.71164 1.72597 1.73703 1.73932 Beta virt. eigenvalues -- 1.74413 1.75604 1.76228 1.76697 1.77504 Beta virt. eigenvalues -- 1.78388 1.79021 1.79975 1.80877 1.81498 Beta virt. eigenvalues -- 1.82283 1.83970 1.84531 1.85603 1.86323 Beta virt. eigenvalues -- 1.86908 1.88131 1.88720 1.89577 1.90239 Beta virt. eigenvalues -- 1.91025 1.91109 1.92394 1.93161 1.94001 Beta virt. eigenvalues -- 1.94785 1.95574 1.97235 1.97824 1.98884 Beta virt. eigenvalues -- 1.99369 2.00259 2.02243 2.02975 2.04115 Beta virt. eigenvalues -- 2.05355 2.06232 2.06766 2.08180 2.09059 Beta virt. eigenvalues -- 2.09318 2.11645 2.12467 2.12801 2.13400 Beta virt. eigenvalues -- 2.14457 2.14925 2.16994 2.17277 2.17498 Beta virt. eigenvalues -- 2.19181 2.20250 2.21197 2.21530 2.24082 Beta virt. eigenvalues -- 2.24694 2.25687 2.26318 2.27174 2.28611 Beta virt. eigenvalues -- 2.29656 2.30893 2.31862 2.33760 2.34363 Beta virt. eigenvalues -- 2.35354 2.36490 2.37388 2.39389 2.40806 Beta virt. eigenvalues -- 2.41629 2.43441 2.45010 2.46670 2.48702 Beta virt. eigenvalues -- 2.49998 2.51440 2.53869 2.55955 2.58602 Beta virt. eigenvalues -- 2.59173 2.61766 2.64836 2.65183 2.68933 Beta virt. eigenvalues -- 2.70702 2.71005 2.72451 2.75841 2.78040 Beta virt. eigenvalues -- 2.79873 2.82633 2.83471 2.88566 2.89244 Beta virt. eigenvalues -- 2.93515 2.96559 3.01290 3.02689 3.03664 Beta virt. eigenvalues -- 3.07307 3.08804 3.11488 3.13481 3.17829 Beta virt. eigenvalues -- 3.18467 3.19061 3.20686 3.23385 3.23967 Beta virt. eigenvalues -- 3.26471 3.28549 3.28760 3.31511 3.32439 Beta virt. eigenvalues -- 3.33472 3.34984 3.35576 3.36989 3.38255 Beta virt. eigenvalues -- 3.40639 3.42758 3.43529 3.44140 3.44870 Beta virt. eigenvalues -- 3.45441 3.47263 3.47755 3.49472 3.51023 Beta virt. eigenvalues -- 3.52150 3.53440 3.53881 3.55773 3.56003 Beta virt. eigenvalues -- 3.57302 3.58059 3.59932 3.61068 3.62356 Beta virt. eigenvalues -- 3.62809 3.63007 3.64240 3.65297 3.68059 Beta virt. eigenvalues -- 3.68311 3.68522 3.69859 3.70420 3.71566 Beta virt. eigenvalues -- 3.72294 3.73521 3.75283 3.76838 3.77360 Beta virt. eigenvalues -- 3.78107 3.79058 3.79908 3.81396 3.82349 Beta virt. eigenvalues -- 3.84050 3.84668 3.84972 3.86093 3.88367 Beta virt. eigenvalues -- 3.89171 3.91588 3.93098 3.94007 3.94072 Beta virt. eigenvalues -- 3.94703 3.96226 3.97261 3.98007 3.99399 Beta virt. eigenvalues -- 4.00221 4.01010 4.01613 4.03691 4.05353 Beta virt. eigenvalues -- 4.06260 4.08092 4.09896 4.11139 4.12209 Beta virt. eigenvalues -- 4.12469 4.13623 4.14479 4.16717 4.17498 Beta virt. eigenvalues -- 4.19950 4.21114 4.21796 4.23148 4.23973 Beta virt. eigenvalues -- 4.24940 4.25588 4.26644 4.27390 4.28871 Beta virt. eigenvalues -- 4.29802 4.33637 4.34165 4.35549 4.38386 Beta virt. eigenvalues -- 4.40632 4.41001 4.42318 4.44520 4.45701 Beta virt. eigenvalues -- 4.46403 4.47603 4.50119 4.52181 4.52927 Beta virt. eigenvalues -- 4.55113 4.55806 4.57552 4.58372 4.59705 Beta virt. eigenvalues -- 4.61532 4.62489 4.63744 4.65461 4.66176 Beta virt. eigenvalues -- 4.67369 4.67713 4.69552 4.70913 4.71436 Beta virt. eigenvalues -- 4.72339 4.73380 4.74024 4.76784 4.79819 Beta virt. eigenvalues -- 4.81890 4.82639 4.83865 4.84872 4.86650 Beta virt. eigenvalues -- 4.87804 4.90446 4.91980 4.92520 4.95294 Beta virt. eigenvalues -- 4.97624 4.98523 5.00250 5.01369 5.02629 Beta virt. eigenvalues -- 5.04446 5.05323 5.06884 5.07173 5.10663 Beta virt. eigenvalues -- 5.11513 5.12887 5.13911 5.14881 5.15294 Beta virt. eigenvalues -- 5.17590 5.18415 5.19914 5.20768 5.22734 Beta virt. eigenvalues -- 5.24442 5.26614 5.27926 5.29839 5.30223 Beta virt. eigenvalues -- 5.31705 5.32114 5.33591 5.37221 5.38190 Beta virt. eigenvalues -- 5.41117 5.41454 5.42852 5.44749 5.46505 Beta virt. eigenvalues -- 5.48661 5.50597 5.52158 5.53991 5.56189 Beta virt. eigenvalues -- 5.58700 5.59966 5.63397 5.67049 5.69301 Beta virt. eigenvalues -- 5.70292 5.73497 5.82459 5.85755 5.85897 Beta virt. eigenvalues -- 5.88723 5.89462 5.92331 5.93979 5.95243 Beta virt. eigenvalues -- 5.95983 6.01422 6.02238 6.03983 6.07083 Beta virt. eigenvalues -- 6.10539 6.13549 6.14374 6.23198 6.32737 Beta virt. eigenvalues -- 6.37832 6.38852 6.41110 6.47630 6.53259 Beta virt. eigenvalues -- 6.53455 6.56801 6.63463 6.66253 6.68644 Beta virt. eigenvalues -- 6.69663 6.72731 6.74579 6.77988 6.78273 Beta virt. eigenvalues -- 6.86207 6.95094 6.95468 6.98993 7.02463 Beta virt. eigenvalues -- 7.05273 7.13926 7.15622 7.21864 7.32841 Beta virt. eigenvalues -- 7.42415 7.53130 7.65128 7.79675 7.87086 Beta virt. eigenvalues -- 8.26869 8.42952 15.40222 15.69859 16.44187 Beta virt. eigenvalues -- 17.14111 17.47164 18.00403 18.74455 19.77114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.391591 0.488615 -0.029228 0.012178 -0.123948 -0.026847 2 C 0.488615 6.627113 0.316227 0.504181 -0.603631 0.021063 3 H -0.029228 0.316227 0.409355 -0.024036 0.063145 -0.019831 4 H 0.012178 0.504181 -0.024036 0.406904 -0.089414 0.015172 5 C -0.123948 -0.603631 0.063145 -0.089414 6.600671 -0.371433 6 C -0.026847 0.021063 -0.019831 0.015172 -0.371433 6.185554 7 H -0.019245 -0.048770 0.002227 -0.001539 -0.118249 0.481140 8 H 0.001229 0.017240 -0.001813 0.001981 -0.045945 0.492198 9 C -0.018420 -0.101221 -0.008718 0.000216 0.206728 -0.332765 10 H 0.006495 0.019133 -0.002903 0.000913 0.034086 -0.038357 11 C -0.000296 0.018757 0.003170 -0.000245 -0.046176 0.071801 12 H 0.000217 0.002581 -0.000110 0.000168 -0.004890 0.008330 13 H 0.000033 0.001422 0.000754 -0.000157 0.002376 -0.016309 14 H -0.000222 0.001408 0.000293 -0.000125 -0.009245 0.006720 15 C 0.024670 0.029966 -0.014230 -0.028783 -0.676581 -0.059354 16 H 0.001287 -0.022330 -0.003052 -0.001311 0.005906 -0.028647 17 H 0.003866 0.028329 0.000251 -0.001079 -0.048875 -0.045651 18 H -0.005349 -0.043607 -0.000113 -0.013041 -0.160205 0.032554 19 O 0.014821 0.075507 -0.006077 0.002009 -0.549105 0.147262 20 O -0.009889 0.008229 0.007370 -0.005216 -0.085295 -0.043169 21 H 0.002265 -0.000302 -0.000969 0.001014 0.000617 0.020161 7 8 9 10 11 12 1 H -0.019245 0.001229 -0.018420 0.006495 -0.000296 0.000217 2 C -0.048770 0.017240 -0.101221 0.019133 0.018757 0.002581 3 H 0.002227 -0.001813 -0.008718 -0.002903 0.003170 -0.000110 4 H -0.001539 0.001981 0.000216 0.000913 -0.000245 0.000168 5 C -0.118249 -0.045945 0.206728 0.034086 -0.046176 -0.004890 6 C 0.481140 0.492198 -0.332765 -0.038357 0.071801 0.008330 7 H 0.499395 0.002346 -0.143935 -0.012899 0.013865 0.001274 8 H 0.002346 0.465798 -0.123008 0.011419 0.003184 -0.000924 9 C -0.143935 -0.123008 7.263385 0.219915 -0.213863 -0.061274 10 H -0.012899 0.011419 0.219915 0.536733 -0.080464 -0.002711 11 C 0.013865 0.003184 -0.213863 -0.080464 5.903642 0.409592 12 H 0.001274 -0.000924 -0.061274 -0.002711 0.409592 0.341249 13 H 0.002075 0.003556 0.021170 0.001266 0.332616 0.004155 14 H 0.001024 -0.001712 -0.039410 -0.015233 0.468545 0.012172 15 C -0.002101 -0.024492 -0.023544 0.000583 -0.003704 0.001373 16 H -0.002522 0.003161 0.019563 0.001785 -0.011289 -0.002098 17 H -0.004307 -0.015991 -0.006168 0.001381 -0.001600 0.000208 18 H 0.004928 -0.003416 -0.000145 -0.001677 0.003610 0.000191 19 O 0.022194 -0.021120 0.003667 -0.001894 0.003540 -0.000619 20 O -0.009718 0.002703 0.006143 -0.000752 0.000477 0.000446 21 H 0.006254 0.001971 -0.008064 -0.000739 -0.000730 0.000016 13 14 15 16 17 18 1 H 0.000033 -0.000222 0.024670 0.001287 0.003866 -0.005349 2 C 0.001422 0.001408 0.029966 -0.022330 0.028329 -0.043607 3 H 0.000754 0.000293 -0.014230 -0.003052 0.000251 -0.000113 4 H -0.000157 -0.000125 -0.028783 -0.001311 -0.001079 -0.013041 5 C 0.002376 -0.009245 -0.676581 0.005906 -0.048875 -0.160205 6 C -0.016309 0.006720 -0.059354 -0.028647 -0.045651 0.032554 7 H 0.002075 0.001024 -0.002101 -0.002522 -0.004307 0.004928 8 H 0.003556 -0.001712 -0.024492 0.003161 -0.015991 -0.003416 9 C 0.021170 -0.039410 -0.023544 0.019563 -0.006168 -0.000145 10 H 0.001266 -0.015233 0.000583 0.001785 0.001381 -0.001677 11 C 0.332616 0.468545 -0.003704 -0.011289 -0.001600 0.003610 12 H 0.004155 0.012172 0.001373 -0.002098 0.000208 0.000191 13 H 0.352100 -0.006575 0.007778 -0.005000 0.000995 0.001736 14 H -0.006575 0.355568 0.000637 -0.000802 -0.000118 0.000314 15 C 0.007778 0.000637 6.674418 0.325789 0.408857 0.517052 16 H -0.005000 -0.000802 0.325789 0.383037 0.002529 -0.042342 17 H 0.000995 -0.000118 0.408857 0.002529 0.390138 -0.007908 18 H 0.001736 0.000314 0.517052 -0.042342 -0.007908 0.516464 19 O 0.000170 0.000513 0.043191 -0.004625 0.007299 0.033422 20 O 0.000285 -0.000005 0.010892 0.002872 -0.001254 -0.009740 21 H -0.000226 -0.000042 0.003849 0.000538 -0.000192 -0.000915 19 20 21 1 H 0.014821 -0.009889 0.002265 2 C 0.075507 0.008229 -0.000302 3 H -0.006077 0.007370 -0.000969 4 H 0.002009 -0.005216 0.001014 5 C -0.549105 -0.085295 0.000617 6 C 0.147262 -0.043169 0.020161 7 H 0.022194 -0.009718 0.006254 8 H -0.021120 0.002703 0.001971 9 C 0.003667 0.006143 -0.008064 10 H -0.001894 -0.000752 -0.000739 11 C 0.003540 0.000477 -0.000730 12 H -0.000619 0.000446 0.000016 13 H 0.000170 0.000285 -0.000226 14 H 0.000513 -0.000005 -0.000042 15 C 0.043191 0.010892 0.003849 16 H -0.004625 0.002872 0.000538 17 H 0.007299 -0.001254 -0.000192 18 H 0.033422 -0.009740 -0.000915 19 O 8.992672 -0.158186 0.013985 20 O -0.158186 8.427032 0.182005 21 H 0.013985 0.182005 0.619201 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001530 0.000264 -0.000161 -0.000679 -0.000846 -0.000242 2 C 0.000264 0.011742 0.000437 -0.001904 -0.002527 -0.007601 3 H -0.000161 0.000437 -0.000977 -0.000749 -0.000755 -0.004576 4 H -0.000679 -0.001904 -0.000749 0.001462 0.002680 0.000278 5 C -0.000846 -0.002527 -0.000755 0.002680 0.070624 0.048039 6 C -0.000242 -0.007601 -0.004576 0.000278 0.048039 -0.057664 7 H -0.001180 -0.004675 -0.003053 0.001663 0.010711 0.027830 8 H 0.000370 0.002033 0.000296 -0.000154 -0.007774 0.014499 9 C 0.000290 0.013056 0.002119 0.002201 -0.056687 -0.127632 10 H 0.000622 0.003197 0.001952 -0.000426 -0.008621 -0.001523 11 C -0.000188 -0.001803 -0.000831 0.000253 0.001873 0.037019 12 H -0.000022 -0.000356 -0.000197 0.000051 0.001629 0.006013 13 H -0.000045 0.000608 0.000235 -0.000014 -0.005490 -0.000700 14 H 0.000007 -0.000497 -0.000242 0.000004 0.002372 0.002132 15 C 0.000797 0.004640 0.003562 -0.003466 -0.027751 0.001157 16 H 0.000212 0.000948 0.000692 -0.000285 -0.002937 -0.001501 17 H 0.000109 -0.000116 0.000305 -0.000450 -0.000623 -0.001859 18 H -0.000243 0.000002 -0.001027 0.001694 -0.000587 0.000238 19 O -0.000151 -0.001105 0.000456 -0.001257 -0.005858 -0.002880 20 O 0.000159 0.000245 0.000181 -0.000292 -0.000161 -0.001708 21 H 0.000073 0.000286 0.000054 -0.000050 -0.000614 0.000237 7 8 9 10 11 12 1 H -0.001180 0.000370 0.000290 0.000622 -0.000188 -0.000022 2 C -0.004675 0.002033 0.013056 0.003197 -0.001803 -0.000356 3 H -0.003053 0.000296 0.002119 0.001952 -0.000831 -0.000197 4 H 0.001663 -0.000154 0.002201 -0.000426 0.000253 0.000051 5 C 0.010711 -0.007774 -0.056687 -0.008621 0.001873 0.001629 6 C 0.027830 0.014499 -0.127632 -0.001523 0.037019 0.006013 7 H 0.027343 0.003101 -0.010163 -0.001247 0.001730 -0.000021 8 H 0.003101 0.013889 -0.044606 0.002353 0.005740 0.000336 9 C -0.010163 -0.044606 1.429458 -0.026431 -0.102758 -0.012350 10 H -0.001247 0.002353 -0.026431 -0.072992 0.000950 -0.000465 11 C 0.001730 0.005740 -0.102758 0.000950 -0.004124 0.019507 12 H -0.000021 0.000336 -0.012350 -0.000465 0.019507 0.028167 13 H -0.000473 0.000173 -0.004953 -0.000185 0.004572 -0.003838 14 H 0.000300 0.000049 -0.000666 -0.001598 0.004056 0.002478 15 C -0.003044 -0.000285 -0.004150 0.000122 0.000877 -0.000680 16 H 0.000652 -0.000356 -0.003652 0.000573 0.002176 0.000237 17 H 0.000226 -0.000231 -0.002086 0.000106 0.000524 0.000010 18 H -0.000021 -0.000094 0.003620 -0.000050 -0.000759 -0.000035 19 O -0.003177 0.000673 0.002932 0.000466 -0.000206 -0.000058 20 O -0.002919 -0.000256 0.002170 -0.000034 -0.000402 -0.000038 21 H 0.000155 -0.000216 -0.000217 -0.000012 0.000063 0.000000 13 14 15 16 17 18 1 H -0.000045 0.000007 0.000797 0.000212 0.000109 -0.000243 2 C 0.000608 -0.000497 0.004640 0.000948 -0.000116 0.000002 3 H 0.000235 -0.000242 0.003562 0.000692 0.000305 -0.001027 4 H -0.000014 0.000004 -0.003466 -0.000285 -0.000450 0.001694 5 C -0.005490 0.002372 -0.027751 -0.002937 -0.000623 -0.000587 6 C -0.000700 0.002132 0.001157 -0.001501 -0.001859 0.000238 7 H -0.000473 0.000300 -0.003044 0.000652 0.000226 -0.000021 8 H 0.000173 0.000049 -0.000285 -0.000356 -0.000231 -0.000094 9 C -0.004953 -0.000666 -0.004150 -0.003652 -0.002086 0.003620 10 H -0.000185 -0.001598 0.000122 0.000573 0.000106 -0.000050 11 C 0.004572 0.004056 0.000877 0.002176 0.000524 -0.000759 12 H -0.003838 0.002478 -0.000680 0.000237 0.000010 -0.000035 13 H 0.035223 -0.003315 0.003796 0.000438 -0.000296 0.000013 14 H -0.003315 0.002726 -0.000877 -0.000077 -0.000011 -0.000054 15 C 0.003796 -0.000877 0.031778 -0.000426 -0.002193 -0.001319 16 H 0.000438 -0.000077 -0.000426 -0.004703 0.000165 0.001703 17 H -0.000296 -0.000011 -0.002193 0.000165 0.004012 -0.001173 18 H 0.000013 -0.000054 -0.001319 0.001703 -0.001173 0.001349 19 O 0.000099 -0.000065 0.004576 0.000264 0.000137 -0.001763 20 O -0.000014 -0.000001 0.000660 0.000064 0.000013 -0.000011 21 H 0.000014 0.000000 0.000053 -0.000016 0.000023 0.000010 19 20 21 1 H -0.000151 0.000159 0.000073 2 C -0.001105 0.000245 0.000286 3 H 0.000456 0.000181 0.000054 4 H -0.001257 -0.000292 -0.000050 5 C -0.005858 -0.000161 -0.000614 6 C -0.002880 -0.001708 0.000237 7 H -0.003177 -0.002919 0.000155 8 H 0.000673 -0.000256 -0.000216 9 C 0.002932 0.002170 -0.000217 10 H 0.000466 -0.000034 -0.000012 11 C -0.000206 -0.000402 0.000063 12 H -0.000058 -0.000038 0.000000 13 H 0.000099 -0.000014 0.000014 14 H -0.000065 -0.000001 0.000000 15 C 0.004576 0.000660 0.000053 16 H 0.000264 0.000064 -0.000016 17 H 0.000137 0.000013 0.000023 18 H -0.001763 -0.000011 0.000010 19 O 0.014396 -0.001571 0.000334 20 O -0.001571 0.004290 0.000715 21 H 0.000334 0.000715 -0.001120 Mulliken charges and spin densities: 1 2 1 H 0.286175 0.000678 2 C -1.339908 0.016875 3 H 0.308285 -0.002280 4 H 0.220207 0.000559 5 C 2.019463 0.016697 6 C -0.499592 -0.070445 7 H 0.326563 0.043737 8 H 0.231635 -0.010458 9 C -0.660253 1.059492 10 H 0.323921 -0.103243 11 C -0.874433 -0.031730 12 H 0.290651 0.040367 13 H 0.295779 0.025846 14 H 0.226295 0.006720 15 C -1.216266 0.007828 16 H 0.377550 -0.005830 17 H 0.289292 -0.003408 18 H 0.178189 0.001494 19 O -0.618626 0.006240 20 O -0.325229 0.001090 21 H 0.160302 -0.000230 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.525241 0.015832 5 C 2.019463 0.016697 6 C 0.058606 -0.037165 9 C -0.336332 0.956248 11 C -0.061707 0.041204 15 C -0.371236 0.000084 19 O -0.618626 0.006240 20 O -0.164927 0.000861 Electronic spatial extent (au): = 1182.2125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7630 Y= -0.5750 Z= -0.1788 Tot= 1.8630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3752 YY= -47.6289 ZZ= -50.4274 XY= -1.9877 XZ= -0.1906 YZ= 2.2606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2313 YY= 3.5149 ZZ= 0.7165 XY= -1.9877 XZ= -0.1906 YZ= 2.2606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1120 YYY= -10.6769 ZZZ= -3.6994 XYY= 15.4518 XXY= -3.3628 XXZ= -1.3744 XZZ= 4.8530 YZZ= -4.1354 YYZ= -6.4808 XYZ= 4.1127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.1988 YYYY= -307.3558 ZZZZ= -257.2054 XXXY= -17.1358 XXXZ= -15.8394 YYYX= -28.4824 YYYZ= 10.8772 ZZZX= -8.9005 ZZZY= 1.4361 XXYY= -201.7574 XXZZ= -202.0179 YYZZ= -93.6226 XXYZ= 15.0102 YYXZ= -8.8865 ZZXY= -9.2609 N-N= 4.126712272355D+02 E-N=-1.727898358394D+03 KE= 3.844600015624D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00018 0.78543 0.28026 0.26199 2 C(13) -0.00123 -1.37783 -0.49165 -0.45960 3 H(1) 0.00016 0.72444 0.25850 0.24165 4 H(1) -0.00009 -0.40888 -0.14590 -0.13639 5 C(13) 0.05358 60.23469 21.49323 20.09213 6 C(13) -0.02792 -31.39228 -11.20155 -10.47134 7 H(1) 0.01346 60.18255 21.47463 20.07474 8 H(1) 0.00232 10.37902 3.70349 3.46207 9 C(13) 0.02961 33.28472 11.87682 11.10259 10 H(1) -0.01380 -61.66380 -22.00318 -20.56883 11 C(13) -0.02833 -31.84669 -11.36369 -10.62291 12 H(1) 0.02465 110.18857 39.31802 36.75495 13 H(1) 0.01998 89.30749 31.86713 29.78977 14 H(1) 0.00082 3.67905 1.31278 1.22720 15 C(13) -0.00152 -1.70529 -0.60849 -0.56882 16 H(1) 0.00017 0.77293 0.27580 0.25782 17 H(1) 0.00033 1.48839 0.53109 0.49647 18 H(1) -0.00007 -0.30005 -0.10706 -0.10009 19 O(17) -0.00007 0.04347 0.01551 0.01450 20 O(17) 0.00023 -0.13817 -0.04930 -0.04609 21 H(1) -0.00005 -0.20176 -0.07199 -0.06730 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003835 -0.003043 -0.000792 2 Atom 0.006597 -0.004834 -0.001763 3 Atom 0.003809 -0.002843 -0.000967 4 Atom 0.002328 -0.000772 -0.001555 5 Atom 0.020666 0.019304 -0.039970 6 Atom 0.007246 0.001676 -0.008922 7 Atom 0.010982 -0.003247 -0.007735 8 Atom 0.000384 -0.006150 0.005766 9 Atom -0.491005 1.044943 -0.553937 10 Atom -0.070903 -0.000035 0.070938 11 Atom 0.000892 0.005713 -0.006606 12 Atom 0.003535 -0.006921 0.003386 13 Atom -0.001588 -0.004219 0.005806 14 Atom 0.014480 -0.005544 -0.008936 15 Atom 0.003141 0.000705 -0.003845 16 Atom -0.003589 0.008795 -0.005206 17 Atom -0.000996 -0.001194 0.002190 18 Atom 0.000461 0.001624 -0.002086 19 Atom 0.037302 -0.014432 -0.022870 20 Atom 0.003877 0.002289 -0.006167 21 Atom 0.001934 -0.000963 -0.000971 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000486 0.003900 0.000044 2 Atom 0.001734 -0.000792 0.004037 3 Atom 0.005875 0.006559 0.005613 4 Atom 0.002841 0.001344 0.001255 5 Atom 0.057163 0.002320 0.003879 6 Atom -0.003669 -0.009905 -0.001212 7 Atom -0.011098 -0.002008 0.000789 8 Atom -0.003557 -0.011861 0.003431 9 Atom 0.333705 0.007242 0.039714 10 Atom 0.016602 -0.011076 0.002045 11 Atom 0.000272 0.012514 -0.002689 12 Atom 0.003421 0.012118 0.005214 13 Atom -0.005407 0.008341 -0.009188 14 Atom -0.005161 0.003300 -0.001262 15 Atom 0.001747 -0.006996 -0.002211 16 Atom 0.006305 -0.003455 -0.006628 17 Atom 0.002175 -0.002793 -0.004107 18 Atom 0.002861 -0.001457 -0.001679 19 Atom 0.023379 -0.001938 -0.002827 20 Atom 0.011199 -0.006046 -0.005525 21 Atom -0.001408 -0.001507 0.001028 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0032 -1.730 -0.617 -0.577 -0.3585 0.7491 0.5571 1 H(1) Bbb -0.0028 -1.513 -0.540 -0.505 -0.3424 -0.6607 0.6680 Bcc 0.0061 3.243 1.157 1.082 0.8685 0.0487 0.4933 Baa -0.0079 -1.055 -0.376 -0.352 -0.1289 0.8191 -0.5589 2 C(13) Bbb 0.0010 0.135 0.048 0.045 -0.0553 0.5568 0.8288 Bcc 0.0069 0.920 0.328 0.307 0.9901 0.1377 -0.0265 Baa -0.0076 -4.059 -1.448 -1.354 -0.0530 0.7879 -0.6135 3 H(1) Bbb -0.0050 -2.664 -0.951 -0.889 0.7046 -0.4059 -0.5820 Bcc 0.0126 6.723 2.399 2.243 0.7076 0.4631 0.5337 Baa -0.0027 -1.438 -0.513 -0.480 -0.3166 0.8005 -0.5089 4 H(1) Bbb -0.0019 -0.987 -0.352 -0.329 -0.4828 0.3257 0.8129 Bcc 0.0045 2.425 0.865 0.809 0.8165 0.5031 0.2834 Baa -0.0405 -5.437 -1.940 -1.813 0.2002 -0.2527 0.9466 5 C(13) Bbb -0.0368 -4.938 -1.762 -1.647 0.6746 -0.6651 -0.3202 Bcc 0.0773 10.375 3.702 3.461 0.7106 0.7027 0.0373 Baa -0.0141 -1.890 -0.674 -0.630 0.4390 0.1701 0.8823 6 C(13) Bbb 0.0014 0.189 0.067 0.063 0.1557 0.9527 -0.2611 Bcc 0.0127 1.701 0.607 0.567 0.8849 -0.2520 -0.3917 Baa -0.0094 -4.997 -1.783 -1.667 0.4846 0.8555 0.1825 7 H(1) Bbb -0.0079 -4.198 -1.498 -1.400 -0.0140 -0.2010 0.9795 Bcc 0.0172 9.195 3.281 3.067 0.8746 -0.4772 -0.0854 Baa -0.0093 -4.950 -1.766 -1.651 0.7833 0.2845 0.5527 8 H(1) Bbb -0.0070 -3.751 -1.338 -1.251 -0.0983 0.9346 -0.3418 Bcc 0.0163 8.701 3.105 2.902 -0.6138 0.2133 0.7601 Baa -0.5605 -75.220 -26.840 -25.091 0.9634 -0.2045 0.1734 9 C(13) Bbb -0.5547 -74.441 -26.562 -24.831 -0.1746 0.0120 0.9846 Bcc 1.1153 149.661 53.403 49.922 0.2035 0.9788 0.0242 Baa -0.0755 -40.265 -14.367 -13.431 0.9733 -0.2163 0.0767 10 H(1) Bbb 0.0037 1.952 0.697 0.651 0.2165 0.9763 0.0060 Bcc 0.0718 38.312 13.671 12.780 -0.0761 0.0108 0.9970 Baa -0.0162 -2.169 -0.774 -0.724 -0.5893 0.1058 0.8010 11 C(13) Bbb 0.0056 0.745 0.266 0.248 0.2894 0.9533 0.0870 Bcc 0.0106 1.425 0.508 0.475 0.7544 -0.2830 0.5923 Baa -0.0098 -5.237 -1.869 -1.747 0.4047 0.6606 -0.6323 12 H(1) Bbb -0.0073 -3.903 -1.393 -1.302 -0.6129 0.7091 0.3486 Bcc 0.0171 9.140 3.261 3.049 0.6787 0.2465 0.6918 Baa -0.0097 -5.185 -1.850 -1.729 0.1135 0.8805 0.4602 13 H(1) Bbb -0.0069 -3.708 -1.323 -1.237 0.8710 0.1347 -0.4725 Bcc 0.0167 8.892 3.173 2.966 0.4781 -0.4544 0.7516 Baa -0.0095 -5.067 -1.808 -1.690 -0.0937 0.1899 0.9773 14 H(1) Bbb -0.0067 -3.587 -1.280 -1.197 0.2569 0.9530 -0.1605 Bcc 0.0162 8.654 3.088 2.887 0.9619 -0.2361 0.1380 Baa -0.0083 -1.111 -0.396 -0.371 0.5066 0.1118 0.8549 15 C(13) Bbb -0.0001 -0.014 -0.005 -0.005 -0.3378 0.9380 0.0775 Bcc 0.0084 1.125 0.402 0.375 0.7933 0.3280 -0.5130 Baa -0.0082 -4.387 -1.565 -1.463 0.3905 0.2049 0.8975 16 H(1) Bbb -0.0061 -3.237 -1.155 -1.080 0.8424 -0.4727 -0.2586 Bcc 0.0143 7.624 2.720 2.543 0.3713 0.8571 -0.3572 Baa -0.0040 -2.126 -0.759 -0.709 -0.1571 0.8536 0.4966 17 H(1) Bbb -0.0026 -1.388 -0.495 -0.463 0.8927 -0.0923 0.4412 Bcc 0.0066 3.514 1.254 1.172 -0.4224 -0.5127 0.7475 Baa -0.0028 -1.504 -0.537 -0.502 0.2478 0.1987 0.9482 18 H(1) Bbb -0.0019 -0.999 -0.357 -0.333 0.7577 -0.6496 -0.0619 Bcc 0.0047 2.503 0.893 0.835 0.6037 0.7338 -0.3115 Baa -0.0252 1.821 0.650 0.607 -0.2436 0.7060 0.6650 19 O(17) Bbb -0.0213 1.538 0.549 0.513 0.2682 -0.6099 0.7457 Bcc 0.0464 -3.359 -1.198 -1.120 0.9321 0.3600 -0.0408 Baa -0.0090 0.654 0.234 0.218 0.2974 0.1645 0.9405 20 O(17) Bbb -0.0081 0.589 0.210 0.196 -0.6587 0.7484 0.0774 Bcc 0.0172 -1.243 -0.444 -0.415 0.6912 0.6425 -0.3310 Baa -0.0020 -1.066 -0.380 -0.356 0.0394 -0.6766 0.7353 21 H(1) Bbb -0.0013 -0.675 -0.241 -0.225 0.5400 0.6336 0.5540 Bcc 0.0033 1.740 0.621 0.581 0.8408 -0.3752 -0.3903 --------------------------------------------------------------------------------- 1\1\GINC-NODE139\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\05-Jul-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M013\\0,2\H,1.26925998 52,-0.1848711898,1.9605808528\C,0.881345364,0.6896511968,1.4417365254\ H,0.0054800246,1.0527766927,1.9787612922\H,1.6440569592,1.4676354808,1 .4537039631\C,0.5084577342,0.3475010831,0.0067044428\C,-0.5206149358,- 0.8046471879,-0.0649847774\H,-0.0692618655,-1.6688909215,0.4304245547\ H,-0.6478061983,-1.058056466,-1.1217387046\C,-1.8413656974,-0.50186117 14,0.5461103265\H,-1.9312585409,-0.5099401582,1.6238210798\C,-3.037359 4121,-0.2152454642,-0.2855897089\H,-3.3314600788,-1.0898560642,-0.8797 639762\H,-2.8442822951,0.5855155735,-1.0084422142\H,-3.8954207394,0.07 64277733,0.3176622501\C,0.0166474112,1.5768697947,-0.7428246664\H,-0.8 734220218,1.9705238119,-0.2537403872\H,-0.2326468991,1.3289420018,-1.7 745174089\H,0.783529845,2.3503316096,-0.7454756643\O,1.6822451791,-0.0 113004037,-0.7421853865\O,2.3309108889,-1.1238194931,-0.1319291744\H,2 .1467492928,-1.8213204981,-0.7678752185\\Version=EM64L-G09RevD.01\Stat e=2-A\HF=-386.7953163\S2=0.755022\S2-1=0.\S2A=0.750019\RMSD=3.203e-09\ RMSF=3.555e-06\Dipole=-0.6979052,-0.2131619,-0.0686832\Quadrupole=-3.2 010397,2.6869602,0.5140795,-1.3647964,-0.099067,1.6720014\PG=C01 [X(C6 H13O2)]\\@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 6 days 21 hours 24 minutes 36.6 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Thu Jul 5 08:04:08 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-p13-avtz.chk" ---- M013 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.2692599852,-0.1848711898,1.9605808528 C,0,0.881345364,0.6896511968,1.4417365254 H,0,0.0054800246,1.0527766927,1.9787612922 H,0,1.6440569592,1.4676354808,1.4537039631 C,0,0.5084577342,0.3475010831,0.0067044428 C,0,-0.5206149358,-0.8046471879,-0.0649847774 H,0,-0.0692618655,-1.6688909215,0.4304245547 H,0,-0.6478061983,-1.058056466,-1.1217387046 C,0,-1.8413656974,-0.5018611714,0.5461103265 H,0,-1.9312585409,-0.5099401582,1.6238210798 C,0,-3.0373594121,-0.2152454642,-0.2855897089 H,0,-3.3314600788,-1.0898560642,-0.8797639762 H,0,-2.8442822951,0.5855155735,-1.0084422142 H,0,-3.8954207394,0.0764277733,0.3176622501 C,0,0.0166474112,1.5768697947,-0.7428246664 H,0,-0.8734220218,1.9705238119,-0.2537403872 H,0,-0.2326468991,1.3289420018,-1.7745174089 H,0,0.783529845,2.3503316096,-0.7454756643 O,0,1.6822451791,-0.0113004037,-0.7421853865 O,0,2.3309108889,-1.1238194931,-0.1319291744 H,0,2.1467492928,-1.8213204981,-0.7678752185 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5217 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5465 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5215 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4378 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0936 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4864 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0815 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4847 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0975 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0959 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.09 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4251 calculate D2E/DX2 analytically ! ! R20 R(20,21) 0.9617 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6217 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6034 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.8707 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6209 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.0436 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0266 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.9814 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.2297 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 110.3196 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.3483 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.4615 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.0595 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.0446 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.1384 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.8625 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.6056 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.9648 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.9352 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 118.8169 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 121.6539 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.5194 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.4265 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.6312 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 112.0998 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 105.8076 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.595 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.9739 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.5698 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 110.8809 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.3273 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.6828 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.6506 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.6787 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 110.0817 calculate D2E/DX2 analytically ! ! A35 A(19,20,21) 101.2953 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 56.9358 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -177.757 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -65.2459 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -63.2547 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 62.0525 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 174.5636 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 177.0923 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -57.6005 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 54.9106 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -58.7175 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -173.9062 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 63.6723 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 176.0406 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 60.8519 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -61.5696 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 63.9529 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -51.2358 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -173.6573 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -61.0027 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 179.0319 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 58.5771 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 64.6574 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -55.3081 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -175.7628 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -178.6442 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 61.3903 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -59.0644 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 58.5845 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -65.0698 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 176.8763 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -76.3222 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 104.8195 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) 44.4783 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,11) -134.38 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) 162.7772 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) -16.0811 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 64.7104 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -53.3514 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -174.6373 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -114.1401 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 127.7981 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) 6.5122 calculate D2E/DX2 analytically ! ! D43 D(5,19,20,21) 109.1303 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 1.269260 -0.184871 1.960581 2 6 0 0.881345 0.689651 1.441737 3 1 0 0.005480 1.052777 1.978761 4 1 0 1.644057 1.467635 1.453704 5 6 0 0.508458 0.347501 0.006704 6 6 0 -0.520615 -0.804647 -0.064985 7 1 0 -0.069262 -1.668891 0.430425 8 1 0 -0.647806 -1.058056 -1.121739 9 6 0 -1.841366 -0.501861 0.546110 10 1 0 -1.931259 -0.509940 1.623821 11 6 0 -3.037359 -0.215245 -0.285590 12 1 0 -3.331460 -1.089856 -0.879764 13 1 0 -2.844282 0.585516 -1.008442 14 1 0 -3.895421 0.076428 0.317662 15 6 0 0.016647 1.576870 -0.742825 16 1 0 -0.873422 1.970524 -0.253740 17 1 0 -0.232647 1.328942 -1.774517 18 1 0 0.783530 2.350332 -0.745476 19 8 0 1.682245 -0.011300 -0.742185 20 8 0 2.330911 -1.123819 -0.131929 21 1 0 2.146749 -1.821320 -0.767875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088332 0.000000 3 H 1.768967 1.089677 0.000000 4 H 1.768665 1.089556 1.769951 0.000000 5 C 2.163301 1.521653 2.153929 2.153624 0.000000 6 C 2.773209 2.543350 2.811352 3.486472 1.546472 7 H 2.517009 2.736627 3.132157 3.717574 2.139891 8 H 3.733402 3.458929 3.807296 4.273718 2.141477 9 C 3.431793 3.104030 2.807174 4.104974 2.556178 10 H 3.234563 3.063154 2.513767 4.089331 3.049998 11 C 4.857281 4.377070 3.999255 5.269999 3.602074 12 H 5.482078 5.128717 4.888477 6.061485 4.194853 13 H 5.131259 4.460328 4.154860 5.194756 3.511131 14 H 5.425992 4.945410 4.350808 5.823389 4.423157 15 C 3.461383 2.511407 2.771611 2.735897 1.521519 16 H 3.760323 2.755809 2.568811 3.083174 2.147470 17 H 4.300967 3.463230 3.770951 3.736665 2.164535 18 H 3.739777 2.747967 3.116164 2.521121 2.157028 19 O 2.739640 2.429463 3.368583 2.647761 1.437829 20 O 2.527316 2.804700 3.821023 3.114746 2.346346 21 H 3.300368 3.576117 4.515471 4.000668 2.826263 6 7 8 9 10 6 C 0.000000 7 H 1.093649 0.000000 8 H 1.094131 1.765515 0.000000 9 C 1.486438 2.125016 2.125008 0.000000 10 H 2.220097 2.496877 3.079899 1.081483 0.000000 11 C 2.594237 3.381622 2.668228 1.484680 2.226242 12 H 2.940418 3.562838 2.694728 2.144583 2.926569 13 H 2.867419 3.854014 2.745664 2.145895 2.993734 14 H 3.508850 4.206940 3.729066 2.146101 2.430599 15 C 2.533721 3.452370 2.743704 3.071594 3.708116 16 H 2.803868 3.789472 3.158579 2.772970 3.285872 17 H 2.749114 3.724979 2.509231 3.365283 4.220838 18 H 3.481056 4.273657 3.715832 4.085740 4.600521 19 O 2.437333 2.681492 2.582421 3.783674 4.347877 20 O 2.870114 2.524713 3.139555 4.272524 4.650333 21 H 2.939815 2.523859 2.918447 4.401431 4.906127 11 12 13 14 15 11 C 0.000000 12 H 1.097489 0.000000 13 H 1.095907 1.749506 0.000000 14 H 1.088694 1.764114 1.767092 0.000000 15 C 3.570392 4.282523 3.039450 4.322064 0.000000 16 H 3.075911 3.974894 2.524304 3.612005 1.089216 17 H 3.530982 4.031602 2.821381 4.400218 1.089957 18 H 4.625243 5.365265 4.042864 5.309753 1.089201 19 O 4.746024 5.130249 4.573460 5.678145 2.301413 20 O 5.446783 5.711642 5.520211 6.356881 3.608702 21 H 5.448583 5.527960 5.546272 6.425547 4.010693 16 17 18 19 20 16 H 0.000000 17 H 1.770588 0.000000 18 H 1.769618 1.770531 0.000000 19 O 3.270725 2.555146 2.526857 0.000000 20 O 4.456181 3.909727 3.852344 1.425089 0.000000 21 H 4.874818 4.074188 4.388798 1.868849 0.961691 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 1.268846 -0.170907 1.966102 2 6 0 0.864381 0.698839 1.451888 3 1 0 -0.018646 1.041949 1.990344 4 1 0 1.611895 1.491349 1.468710 5 6 0 0.498989 0.357576 0.014718 6 6 0 -0.507566 -0.813839 -0.064092 7 1 0 -0.039860 -1.671950 0.426788 8 1 0 -0.629237 -1.063745 -1.122329 9 6 0 -1.834270 -0.540074 0.547797 10 1 0 -1.924596 -0.555919 1.625386 11 6 0 -3.035115 -0.271993 -0.283092 12 1 0 -3.311910 -1.148789 -0.882337 13 1 0 -2.857156 0.536384 -1.001333 14 1 0 -3.898997 -0.000347 0.321203 15 6 0 -0.016086 1.581377 -0.728266 16 1 0 -0.913878 1.955003 -0.237589 17 1 0 -0.259957 1.334451 -1.761494 18 1 0 0.735694 2.369528 -0.726085 19 8 0 1.679918 0.025736 -0.735375 20 8 0 2.349637 -1.077428 -0.130904 21 1 0 2.179359 -1.774791 -0.770857 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2093198 1.2217637 1.1480173 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 412.6849479945 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 412.6712272355 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-15-p13-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.795316292 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 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 0.11909703D+03 **** Warning!!: The largest beta MO coefficient is 0.10406082D+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= 6.58D+01 1.63D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 5.66D+00 2.60D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 2.24D-01 6.77D-02. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 4.05D-03 1.15D-02. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 4.42D-05 7.55D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 3.83D-07 5.98D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 4.28D-09 6.67D-06. 42 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 4.20D-11 4.70D-07. 3 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 3.89D-13 4.13D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 4.42D-15 6.57D-09. 2 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 1.02D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 491 with 66 vectors. Isotropic polarizability for W= 0.000000 85.75 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 -- -19.30589 -19.30548 -10.34890 -10.29363 -10.28446 Alpha occ. eigenvalues -- -10.28139 -10.27650 -10.26889 -1.23028 -1.01957 Alpha occ. eigenvalues -- -0.90777 -0.85671 -0.79625 -0.79037 -0.69414 Alpha occ. eigenvalues -- -0.64787 -0.60907 -0.57830 -0.56395 -0.54184 Alpha occ. eigenvalues -- -0.51588 -0.51016 -0.50018 -0.47659 -0.47151 Alpha occ. eigenvalues -- -0.46760 -0.44487 -0.43673 -0.42701 -0.42028 Alpha occ. eigenvalues -- -0.38256 -0.35618 -0.26543 Alpha virt. eigenvalues -- 0.02833 0.03399 0.03748 0.03953 0.05264 Alpha virt. eigenvalues -- 0.05355 0.05662 0.05714 0.06028 0.07695 Alpha virt. eigenvalues -- 0.08039 0.08212 0.08701 0.09949 0.10403 Alpha virt. eigenvalues -- 0.11271 0.11629 0.11674 0.12159 0.12240 Alpha virt. eigenvalues -- 0.12996 0.13694 0.13907 0.14089 0.14623 Alpha virt. eigenvalues -- 0.14910 0.15193 0.15509 0.16022 0.16424 Alpha virt. eigenvalues -- 0.17251 0.17628 0.18027 0.18649 0.18780 Alpha virt. eigenvalues -- 0.19945 0.20223 0.21078 0.21875 0.22545 Alpha virt. eigenvalues -- 0.22865 0.23244 0.23600 0.24547 0.25078 Alpha virt. eigenvalues -- 0.25965 0.26417 0.26614 0.27233 0.27643 Alpha virt. eigenvalues -- 0.27942 0.28113 0.29055 0.29652 0.29914 Alpha virt. eigenvalues -- 0.30420 0.30819 0.31358 0.32202 0.32379 Alpha virt. eigenvalues -- 0.32855 0.33200 0.33845 0.34285 0.34731 Alpha virt. eigenvalues -- 0.35162 0.35829 0.36174 0.36314 0.37264 Alpha virt. eigenvalues -- 0.38239 0.38510 0.38703 0.38873 0.39034 Alpha virt. eigenvalues -- 0.39216 0.40128 0.40549 0.41261 0.41598 Alpha virt. eigenvalues -- 0.41893 0.42153 0.42911 0.43143 0.43577 Alpha virt. eigenvalues -- 0.43909 0.44184 0.44715 0.45072 0.45695 Alpha virt. eigenvalues -- 0.46562 0.46703 0.47177 0.47487 0.48224 Alpha virt. eigenvalues -- 0.48687 0.49268 0.49786 0.50281 0.50421 Alpha virt. eigenvalues -- 0.50958 0.51558 0.51765 0.52467 0.52956 Alpha virt. eigenvalues -- 0.53243 0.53866 0.55003 0.55350 0.56082 Alpha virt. eigenvalues -- 0.56177 0.56717 0.57431 0.58102 0.58486 Alpha virt. eigenvalues -- 0.59190 0.60137 0.60277 0.60905 0.62196 Alpha virt. eigenvalues -- 0.62412 0.62679 0.63104 0.63990 0.64435 Alpha virt. eigenvalues -- 0.64603 0.65311 0.66467 0.66745 0.67445 Alpha virt. eigenvalues -- 0.68263 0.69487 0.70092 0.70581 0.71291 Alpha virt. eigenvalues -- 0.72249 0.73164 0.74396 0.75135 0.76312 Alpha virt. eigenvalues -- 0.76529 0.76925 0.77347 0.78130 0.78588 Alpha virt. eigenvalues -- 0.79824 0.79888 0.80257 0.81225 0.81987 Alpha virt. eigenvalues -- 0.82371 0.82464 0.82978 0.83579 0.84029 Alpha virt. eigenvalues -- 0.84549 0.84949 0.85611 0.87186 0.87858 Alpha virt. eigenvalues -- 0.88116 0.88704 0.89271 0.90212 0.91389 Alpha virt. eigenvalues -- 0.91516 0.92211 0.92643 0.92734 0.92956 Alpha virt. eigenvalues -- 0.93927 0.94545 0.95343 0.95496 0.95967 Alpha virt. eigenvalues -- 0.96382 0.96802 0.97391 0.98291 0.98597 Alpha virt. eigenvalues -- 0.99607 0.99824 1.00798 1.01943 1.02680 Alpha virt. eigenvalues -- 1.03599 1.04099 1.04291 1.04798 1.05568 Alpha virt. eigenvalues -- 1.06500 1.06887 1.07372 1.08507 1.09564 Alpha virt. eigenvalues -- 1.09944 1.10466 1.11452 1.12252 1.12376 Alpha virt. eigenvalues -- 1.13251 1.13782 1.14439 1.15275 1.15538 Alpha virt. eigenvalues -- 1.16277 1.16834 1.18557 1.18946 1.19434 Alpha virt. eigenvalues -- 1.20419 1.20749 1.21565 1.22086 1.23183 Alpha virt. eigenvalues -- 1.23828 1.24229 1.25341 1.25728 1.26293 Alpha virt. eigenvalues -- 1.26737 1.27793 1.28606 1.29076 1.29730 Alpha virt. eigenvalues -- 1.30898 1.31961 1.32274 1.33557 1.34280 Alpha virt. eigenvalues -- 1.35049 1.36489 1.36823 1.37256 1.37873 Alpha virt. eigenvalues -- 1.39404 1.39509 1.40333 1.40820 1.42060 Alpha virt. eigenvalues -- 1.42552 1.42604 1.43740 1.44092 1.44509 Alpha virt. eigenvalues -- 1.46830 1.47150 1.47547 1.48316 1.48882 Alpha virt. eigenvalues -- 1.50203 1.51116 1.51571 1.51871 1.53023 Alpha virt. eigenvalues -- 1.53736 1.54483 1.55146 1.55406 1.57120 Alpha virt. eigenvalues -- 1.57719 1.58024 1.58411 1.59206 1.59511 Alpha virt. eigenvalues -- 1.60967 1.61155 1.61742 1.62363 1.63150 Alpha virt. eigenvalues -- 1.63684 1.64895 1.66433 1.66638 1.67186 Alpha virt. eigenvalues -- 1.67547 1.68547 1.68926 1.69834 1.70764 Alpha virt. eigenvalues -- 1.71064 1.72490 1.73561 1.73891 1.74259 Alpha virt. eigenvalues -- 1.75472 1.76024 1.76480 1.77474 1.78289 Alpha virt. eigenvalues -- 1.78853 1.79837 1.80785 1.81210 1.82226 Alpha virt. eigenvalues -- 1.83880 1.84227 1.85490 1.86085 1.86587 Alpha virt. eigenvalues -- 1.88026 1.88545 1.89381 1.90045 1.90613 Alpha virt. eigenvalues -- 1.91046 1.92289 1.93033 1.93845 1.94597 Alpha virt. eigenvalues -- 1.95282 1.97175 1.97488 1.98777 1.99252 Alpha virt. eigenvalues -- 2.00167 2.01911 2.02636 2.03980 2.05230 Alpha virt. eigenvalues -- 2.06066 2.06718 2.08081 2.08945 2.09073 Alpha virt. eigenvalues -- 2.11563 2.12322 2.12650 2.13321 2.14331 Alpha virt. eigenvalues -- 2.14773 2.16815 2.16999 2.17305 2.19005 Alpha virt. eigenvalues -- 2.20160 2.21155 2.21378 2.23805 2.24572 Alpha virt. eigenvalues -- 2.25373 2.26129 2.26959 2.28522 2.29558 Alpha virt. eigenvalues -- 2.30805 2.31824 2.33557 2.34219 2.35144 Alpha virt. eigenvalues -- 2.36392 2.37154 2.39208 2.40571 2.41472 Alpha virt. eigenvalues -- 2.43302 2.44771 2.46548 2.48533 2.49774 Alpha virt. eigenvalues -- 2.51298 2.53775 2.55856 2.58510 2.59009 Alpha virt. eigenvalues -- 2.61629 2.64663 2.64820 2.68666 2.70658 Alpha virt. eigenvalues -- 2.70871 2.72336 2.75506 2.77905 2.79614 Alpha virt. eigenvalues -- 2.82336 2.83270 2.88344 2.89110 2.93328 Alpha virt. eigenvalues -- 2.96364 3.01038 3.02590 3.03471 3.06799 Alpha virt. eigenvalues -- 3.08433 3.11030 3.12471 3.17436 3.18059 Alpha virt. eigenvalues -- 3.18356 3.20167 3.21930 3.23196 3.25948 Alpha virt. eigenvalues -- 3.27714 3.28034 3.30802 3.32051 3.33278 Alpha virt. eigenvalues -- 3.34610 3.35158 3.36425 3.37943 3.40005 Alpha virt. eigenvalues -- 3.42445 3.43152 3.43646 3.44307 3.45239 Alpha virt. eigenvalues -- 3.46864 3.47550 3.49247 3.50548 3.51382 Alpha virt. eigenvalues -- 3.52936 3.53448 3.55514 3.55655 3.56900 Alpha virt. eigenvalues -- 3.57746 3.59621 3.60716 3.61792 3.62365 Alpha virt. eigenvalues -- 3.62762 3.63859 3.65004 3.67317 3.67910 Alpha virt. eigenvalues -- 3.68175 3.69120 3.70167 3.71361 3.71957 Alpha virt. eigenvalues -- 3.72759 3.75018 3.76667 3.76723 3.77865 Alpha virt. eigenvalues -- 3.78747 3.79379 3.80934 3.82173 3.83282 Alpha virt. eigenvalues -- 3.84330 3.84812 3.85719 3.87871 3.88584 Alpha virt. eigenvalues -- 3.91049 3.92887 3.93739 3.93821 3.94337 Alpha virt. eigenvalues -- 3.96102 3.97032 3.97735 3.98939 3.99654 Alpha virt. eigenvalues -- 4.00611 4.01088 4.03248 4.04951 4.06018 Alpha virt. eigenvalues -- 4.07670 4.09610 4.10560 4.12009 4.12194 Alpha virt. eigenvalues -- 4.13152 4.14252 4.16407 4.17187 4.19494 Alpha virt. eigenvalues -- 4.20916 4.21299 4.22981 4.23632 4.24531 Alpha virt. eigenvalues -- 4.25256 4.26462 4.27046 4.28735 4.29526 Alpha virt. eigenvalues -- 4.32948 4.33842 4.35287 4.37717 4.40289 Alpha virt. eigenvalues -- 4.40792 4.42112 4.44208 4.45302 4.46229 Alpha virt. eigenvalues -- 4.47309 4.50016 4.51917 4.52587 4.54691 Alpha virt. eigenvalues -- 4.55563 4.57289 4.58019 4.59292 4.61439 Alpha virt. eigenvalues -- 4.62345 4.63578 4.65256 4.65954 4.67245 Alpha virt. eigenvalues -- 4.67322 4.69437 4.70552 4.71119 4.72253 Alpha virt. eigenvalues -- 4.72972 4.73818 4.76555 4.79632 4.81694 Alpha virt. eigenvalues -- 4.82557 4.83585 4.84636 4.86412 4.87541 Alpha virt. eigenvalues -- 4.90151 4.91721 4.92260 4.95019 4.97041 Alpha virt. eigenvalues -- 4.98148 4.99891 5.01034 5.02253 5.04288 Alpha virt. eigenvalues -- 5.05028 5.06620 5.07034 5.10362 5.11310 Alpha virt. eigenvalues -- 5.12768 5.13595 5.14801 5.15073 5.17165 Alpha virt. eigenvalues -- 5.18199 5.19788 5.20561 5.22560 5.24023 Alpha virt. eigenvalues -- 5.26397 5.27642 5.29754 5.30069 5.31514 Alpha virt. eigenvalues -- 5.31848 5.33480 5.37084 5.37880 5.40871 Alpha virt. eigenvalues -- 5.41367 5.42719 5.44319 5.46405 5.48440 Alpha virt. eigenvalues -- 5.50393 5.51970 5.53683 5.55872 5.58585 Alpha virt. eigenvalues -- 5.59837 5.63253 5.66797 5.69086 5.70109 Alpha virt. eigenvalues -- 5.73122 5.82212 5.85704 5.85750 5.88636 Alpha virt. eigenvalues -- 5.89394 5.92126 5.93616 5.95035 5.95840 Alpha virt. eigenvalues -- 6.01310 6.02026 6.03758 6.06960 6.10449 Alpha virt. eigenvalues -- 6.13398 6.14163 6.23164 6.32645 6.37400 Alpha virt. eigenvalues -- 6.38795 6.40899 6.47597 6.53133 6.53283 Alpha virt. eigenvalues -- 6.56752 6.63364 6.66235 6.68620 6.69639 Alpha virt. eigenvalues -- 6.72701 6.74563 6.77935 6.78231 6.86180 Alpha virt. eigenvalues -- 6.95076 6.95433 6.98975 7.02435 7.05247 Alpha virt. eigenvalues -- 7.13901 7.15585 7.21845 7.32807 7.42370 Alpha virt. eigenvalues -- 7.53086 7.65098 7.79642 7.87056 8.26851 Alpha virt. eigenvalues -- 8.42935 15.40208 15.69840 16.42445 17.14084 Alpha virt. eigenvalues -- 17.47044 18.00379 18.74257 19.76935 Beta occ. eigenvalues -- -19.30571 -19.30540 -10.34771 -10.28528 -10.28260 Beta occ. eigenvalues -- -10.28211 -10.27648 -10.26886 -1.22993 -1.01877 Beta occ. eigenvalues -- -0.89667 -0.84771 -0.79485 -0.78917 -0.68009 Beta occ. eigenvalues -- -0.63680 -0.60762 -0.57409 -0.56039 -0.53788 Beta occ. eigenvalues -- -0.51383 -0.50564 -0.48864 -0.47528 -0.46842 Beta occ. eigenvalues -- -0.46603 -0.44137 -0.43206 -0.42405 -0.41680 Beta occ. eigenvalues -- -0.38177 -0.35059 Beta virt. eigenvalues -- 0.02065 0.03160 0.03590 0.03976 0.04155 Beta virt. eigenvalues -- 0.05538 0.05647 0.05923 0.05993 0.06201 Beta virt. eigenvalues -- 0.07957 0.08263 0.08443 0.08898 0.10032 Beta virt. eigenvalues -- 0.10558 0.11455 0.11770 0.11832 0.12394 Beta virt. eigenvalues -- 0.12510 0.13239 0.13911 0.14086 0.14408 Beta virt. eigenvalues -- 0.14800 0.15077 0.15328 0.15663 0.16174 Beta virt. eigenvalues -- 0.16612 0.17605 0.17833 0.18206 0.18794 Beta virt. eigenvalues -- 0.18942 0.20162 0.20325 0.21236 0.22056 Beta virt. eigenvalues -- 0.22670 0.23080 0.23507 0.23887 0.24641 Beta virt. eigenvalues -- 0.25178 0.26216 0.26657 0.26806 0.27526 Beta virt. eigenvalues -- 0.27765 0.28172 0.28258 0.29215 0.29787 Beta virt. eigenvalues -- 0.30109 0.30605 0.31039 0.31488 0.32531 Beta virt. eigenvalues -- 0.32547 0.33174 0.33475 0.33888 0.34427 Beta virt. eigenvalues -- 0.35154 0.35341 0.35898 0.36369 0.36463 Beta virt. eigenvalues -- 0.37462 0.38370 0.38616 0.38773 0.38946 Beta virt. eigenvalues -- 0.39179 0.39302 0.40400 0.40925 0.41367 Beta virt. eigenvalues -- 0.41770 0.42016 0.42438 0.43061 0.43244 Beta virt. eigenvalues -- 0.44055 0.44069 0.44389 0.44874 0.45227 Beta virt. eigenvalues -- 0.45763 0.46635 0.46870 0.47423 0.47599 Beta virt. eigenvalues -- 0.48363 0.48796 0.49373 0.49874 0.50494 Beta virt. eigenvalues -- 0.50618 0.50987 0.51684 0.51882 0.52595 Beta virt. eigenvalues -- 0.53080 0.53371 0.54093 0.55051 0.55399 Beta virt. eigenvalues -- 0.56174 0.56235 0.56770 0.57481 0.58206 Beta virt. eigenvalues -- 0.58720 0.59364 0.60277 0.60296 0.60934 Beta virt. eigenvalues -- 0.62271 0.62503 0.62793 0.63184 0.64202 Beta virt. eigenvalues -- 0.64477 0.64667 0.65361 0.66546 0.66846 Beta virt. eigenvalues -- 0.67615 0.68267 0.69594 0.70115 0.70817 Beta virt. eigenvalues -- 0.71579 0.72390 0.73220 0.74503 0.75245 Beta virt. eigenvalues -- 0.76420 0.76666 0.77114 0.77458 0.78204 Beta virt. eigenvalues -- 0.78740 0.79902 0.79950 0.80369 0.81293 Beta virt. eigenvalues -- 0.82045 0.82419 0.82502 0.83010 0.83671 Beta virt. eigenvalues -- 0.84086 0.84640 0.85029 0.85762 0.87297 Beta virt. eigenvalues -- 0.87892 0.88184 0.88767 0.89305 0.90325 Beta virt. eigenvalues -- 0.91464 0.91559 0.92324 0.92682 0.92785 Beta virt. eigenvalues -- 0.93021 0.94026 0.94625 0.95483 0.95583 Beta virt. eigenvalues -- 0.96124 0.96488 0.97172 0.97475 0.98383 Beta virt. eigenvalues -- 0.98637 0.99709 0.99852 1.00880 1.01990 Beta virt. eigenvalues -- 1.02681 1.03600 1.04179 1.04369 1.04843 Beta virt. eigenvalues -- 1.05602 1.06549 1.06983 1.07457 1.08766 Beta virt. eigenvalues -- 1.09780 1.09939 1.10505 1.11503 1.12379 Beta virt. eigenvalues -- 1.12432 1.13291 1.13840 1.14419 1.15348 Beta virt. eigenvalues -- 1.15627 1.16337 1.16956 1.18595 1.19002 Beta virt. eigenvalues -- 1.19500 1.20408 1.20795 1.21573 1.22162 Beta virt. eigenvalues -- 1.23269 1.23855 1.24217 1.25385 1.25700 Beta virt. eigenvalues -- 1.26428 1.26854 1.27875 1.28676 1.29179 Beta virt. eigenvalues -- 1.29723 1.30949 1.32010 1.32452 1.33562 Beta virt. eigenvalues -- 1.34296 1.35216 1.36592 1.37007 1.37331 Beta virt. eigenvalues -- 1.37899 1.39551 1.39642 1.40401 1.41009 Beta virt. eigenvalues -- 1.42237 1.42660 1.42674 1.43776 1.44261 Beta virt. eigenvalues -- 1.44530 1.46879 1.47317 1.47622 1.48394 Beta virt. eigenvalues -- 1.48978 1.50270 1.51253 1.51643 1.51987 Beta virt. eigenvalues -- 1.53149 1.53818 1.54588 1.55310 1.55810 Beta virt. eigenvalues -- 1.57231 1.57801 1.58105 1.58475 1.59258 Beta virt. eigenvalues -- 1.59610 1.61096 1.61257 1.61839 1.62471 Beta virt. eigenvalues -- 1.63287 1.63835 1.65067 1.66470 1.66943 Beta virt. eigenvalues -- 1.67217 1.67767 1.68662 1.69039 1.69894 Beta virt. eigenvalues -- 1.70865 1.71164 1.72597 1.73703 1.73932 Beta virt. eigenvalues -- 1.74413 1.75604 1.76228 1.76697 1.77504 Beta virt. eigenvalues -- 1.78388 1.79021 1.79975 1.80877 1.81498 Beta virt. eigenvalues -- 1.82283 1.83970 1.84531 1.85603 1.86323 Beta virt. eigenvalues -- 1.86908 1.88131 1.88720 1.89577 1.90239 Beta virt. eigenvalues -- 1.91025 1.91109 1.92394 1.93161 1.94001 Beta virt. eigenvalues -- 1.94785 1.95574 1.97235 1.97824 1.98884 Beta virt. eigenvalues -- 1.99369 2.00259 2.02243 2.02975 2.04115 Beta virt. eigenvalues -- 2.05355 2.06232 2.06766 2.08180 2.09059 Beta virt. eigenvalues -- 2.09318 2.11645 2.12467 2.12801 2.13400 Beta virt. eigenvalues -- 2.14457 2.14925 2.16994 2.17277 2.17497 Beta virt. eigenvalues -- 2.19181 2.20250 2.21197 2.21530 2.24082 Beta virt. eigenvalues -- 2.24694 2.25687 2.26318 2.27174 2.28611 Beta virt. eigenvalues -- 2.29656 2.30893 2.31862 2.33760 2.34363 Beta virt. eigenvalues -- 2.35354 2.36490 2.37388 2.39389 2.40806 Beta virt. eigenvalues -- 2.41629 2.43441 2.45010 2.46670 2.48702 Beta virt. eigenvalues -- 2.49998 2.51440 2.53869 2.55955 2.58602 Beta virt. eigenvalues -- 2.59173 2.61766 2.64836 2.65183 2.68933 Beta virt. eigenvalues -- 2.70702 2.71005 2.72451 2.75841 2.78040 Beta virt. eigenvalues -- 2.79873 2.82633 2.83471 2.88566 2.89244 Beta virt. eigenvalues -- 2.93515 2.96559 3.01290 3.02689 3.03664 Beta virt. eigenvalues -- 3.07307 3.08804 3.11488 3.13481 3.17829 Beta virt. eigenvalues -- 3.18467 3.19061 3.20686 3.23385 3.23967 Beta virt. eigenvalues -- 3.26471 3.28549 3.28760 3.31511 3.32439 Beta virt. eigenvalues -- 3.33472 3.34984 3.35576 3.36989 3.38255 Beta virt. eigenvalues -- 3.40639 3.42758 3.43529 3.44140 3.44870 Beta virt. eigenvalues -- 3.45441 3.47263 3.47755 3.49472 3.51023 Beta virt. eigenvalues -- 3.52150 3.53440 3.53881 3.55773 3.56003 Beta virt. eigenvalues -- 3.57302 3.58059 3.59932 3.61068 3.62356 Beta virt. eigenvalues -- 3.62809 3.63007 3.64240 3.65297 3.68059 Beta virt. eigenvalues -- 3.68311 3.68522 3.69859 3.70420 3.71566 Beta virt. eigenvalues -- 3.72294 3.73521 3.75283 3.76838 3.77360 Beta virt. eigenvalues -- 3.78107 3.79058 3.79908 3.81396 3.82349 Beta virt. eigenvalues -- 3.84050 3.84668 3.84972 3.86093 3.88367 Beta virt. eigenvalues -- 3.89171 3.91588 3.93098 3.94007 3.94072 Beta virt. eigenvalues -- 3.94703 3.96226 3.97261 3.98007 3.99399 Beta virt. eigenvalues -- 4.00221 4.01010 4.01613 4.03691 4.05353 Beta virt. eigenvalues -- 4.06260 4.08092 4.09896 4.11139 4.12209 Beta virt. eigenvalues -- 4.12469 4.13623 4.14479 4.16717 4.17498 Beta virt. eigenvalues -- 4.19950 4.21114 4.21796 4.23148 4.23973 Beta virt. eigenvalues -- 4.24940 4.25588 4.26644 4.27390 4.28871 Beta virt. eigenvalues -- 4.29802 4.33637 4.34165 4.35549 4.38386 Beta virt. eigenvalues -- 4.40632 4.41001 4.42318 4.44520 4.45701 Beta virt. eigenvalues -- 4.46403 4.47603 4.50119 4.52181 4.52927 Beta virt. eigenvalues -- 4.55113 4.55806 4.57552 4.58372 4.59705 Beta virt. eigenvalues -- 4.61532 4.62489 4.63744 4.65461 4.66176 Beta virt. eigenvalues -- 4.67369 4.67713 4.69552 4.70913 4.71436 Beta virt. eigenvalues -- 4.72339 4.73380 4.74024 4.76784 4.79819 Beta virt. eigenvalues -- 4.81890 4.82639 4.83865 4.84872 4.86650 Beta virt. eigenvalues -- 4.87804 4.90446 4.91980 4.92520 4.95294 Beta virt. eigenvalues -- 4.97624 4.98523 5.00250 5.01369 5.02629 Beta virt. eigenvalues -- 5.04446 5.05323 5.06884 5.07173 5.10663 Beta virt. eigenvalues -- 5.11513 5.12887 5.13911 5.14881 5.15294 Beta virt. eigenvalues -- 5.17590 5.18415 5.19914 5.20768 5.22734 Beta virt. eigenvalues -- 5.24442 5.26613 5.27926 5.29839 5.30223 Beta virt. eigenvalues -- 5.31705 5.32114 5.33591 5.37221 5.38190 Beta virt. eigenvalues -- 5.41117 5.41454 5.42852 5.44749 5.46505 Beta virt. eigenvalues -- 5.48661 5.50597 5.52158 5.53991 5.56189 Beta virt. eigenvalues -- 5.58700 5.59966 5.63397 5.67049 5.69301 Beta virt. eigenvalues -- 5.70292 5.73497 5.82459 5.85755 5.85897 Beta virt. eigenvalues -- 5.88723 5.89462 5.92331 5.93979 5.95243 Beta virt. eigenvalues -- 5.95983 6.01422 6.02238 6.03983 6.07083 Beta virt. eigenvalues -- 6.10539 6.13549 6.14374 6.23198 6.32737 Beta virt. eigenvalues -- 6.37832 6.38852 6.41110 6.47630 6.53259 Beta virt. eigenvalues -- 6.53455 6.56801 6.63463 6.66253 6.68644 Beta virt. eigenvalues -- 6.69663 6.72731 6.74579 6.77988 6.78273 Beta virt. eigenvalues -- 6.86207 6.95094 6.95468 6.98993 7.02463 Beta virt. eigenvalues -- 7.05273 7.13926 7.15622 7.21864 7.32841 Beta virt. eigenvalues -- 7.42415 7.53130 7.65128 7.79675 7.87086 Beta virt. eigenvalues -- 8.26869 8.42952 15.40222 15.69859 16.44187 Beta virt. eigenvalues -- 17.14111 17.47164 18.00403 18.74455 19.77114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.391591 0.488615 -0.029228 0.012178 -0.123948 -0.026847 2 C 0.488615 6.627113 0.316227 0.504181 -0.603631 0.021063 3 H -0.029228 0.316227 0.409355 -0.024036 0.063145 -0.019831 4 H 0.012178 0.504181 -0.024036 0.406904 -0.089414 0.015172 5 C -0.123948 -0.603631 0.063145 -0.089414 6.600671 -0.371433 6 C -0.026847 0.021063 -0.019831 0.015172 -0.371433 6.185555 7 H -0.019245 -0.048770 0.002227 -0.001539 -0.118249 0.481140 8 H 0.001229 0.017240 -0.001813 0.001981 -0.045945 0.492198 9 C -0.018420 -0.101221 -0.008718 0.000216 0.206729 -0.332766 10 H 0.006495 0.019133 -0.002903 0.000913 0.034086 -0.038357 11 C -0.000296 0.018757 0.003170 -0.000245 -0.046176 0.071801 12 H 0.000217 0.002581 -0.000110 0.000168 -0.004890 0.008330 13 H 0.000033 0.001422 0.000754 -0.000157 0.002376 -0.016309 14 H -0.000222 0.001408 0.000293 -0.000125 -0.009245 0.006720 15 C 0.024670 0.029966 -0.014230 -0.028783 -0.676581 -0.059354 16 H 0.001287 -0.022330 -0.003052 -0.001311 0.005907 -0.028647 17 H 0.003866 0.028329 0.000251 -0.001079 -0.048875 -0.045651 18 H -0.005349 -0.043607 -0.000113 -0.013041 -0.160205 0.032554 19 O 0.014821 0.075507 -0.006077 0.002009 -0.549105 0.147262 20 O -0.009889 0.008229 0.007370 -0.005216 -0.085295 -0.043169 21 H 0.002265 -0.000302 -0.000969 0.001014 0.000617 0.020161 7 8 9 10 11 12 1 H -0.019245 0.001229 -0.018420 0.006495 -0.000296 0.000217 2 C -0.048770 0.017240 -0.101221 0.019133 0.018757 0.002581 3 H 0.002227 -0.001813 -0.008718 -0.002903 0.003170 -0.000110 4 H -0.001539 0.001981 0.000216 0.000913 -0.000245 0.000168 5 C -0.118249 -0.045945 0.206729 0.034086 -0.046176 -0.004890 6 C 0.481140 0.492198 -0.332766 -0.038357 0.071801 0.008330 7 H 0.499395 0.002346 -0.143935 -0.012899 0.013865 0.001274 8 H 0.002346 0.465798 -0.123008 0.011419 0.003184 -0.000924 9 C -0.143935 -0.123008 7.263386 0.219915 -0.213863 -0.061273 10 H -0.012899 0.011419 0.219915 0.536733 -0.080464 -0.002711 11 C 0.013865 0.003184 -0.213863 -0.080464 5.903641 0.409592 12 H 0.001274 -0.000924 -0.061273 -0.002711 0.409592 0.341249 13 H 0.002075 0.003556 0.021170 0.001266 0.332616 0.004155 14 H 0.001024 -0.001712 -0.039410 -0.015233 0.468545 0.012172 15 C -0.002101 -0.024492 -0.023544 0.000583 -0.003704 0.001373 16 H -0.002522 0.003161 0.019563 0.001785 -0.011289 -0.002098 17 H -0.004307 -0.015991 -0.006168 0.001381 -0.001600 0.000208 18 H 0.004928 -0.003416 -0.000145 -0.001677 0.003610 0.000191 19 O 0.022194 -0.021120 0.003667 -0.001894 0.003540 -0.000619 20 O -0.009718 0.002703 0.006143 -0.000752 0.000477 0.000446 21 H 0.006254 0.001971 -0.008064 -0.000739 -0.000730 0.000016 13 14 15 16 17 18 1 H 0.000033 -0.000222 0.024670 0.001287 0.003866 -0.005349 2 C 0.001422 0.001408 0.029966 -0.022330 0.028329 -0.043607 3 H 0.000754 0.000293 -0.014230 -0.003052 0.000251 -0.000113 4 H -0.000157 -0.000125 -0.028783 -0.001311 -0.001079 -0.013041 5 C 0.002376 -0.009245 -0.676581 0.005907 -0.048875 -0.160205 6 C -0.016309 0.006720 -0.059354 -0.028647 -0.045651 0.032554 7 H 0.002075 0.001024 -0.002101 -0.002522 -0.004307 0.004928 8 H 0.003556 -0.001712 -0.024492 0.003161 -0.015991 -0.003416 9 C 0.021170 -0.039410 -0.023544 0.019563 -0.006168 -0.000145 10 H 0.001266 -0.015233 0.000583 0.001785 0.001381 -0.001677 11 C 0.332616 0.468545 -0.003704 -0.011289 -0.001600 0.003610 12 H 0.004155 0.012172 0.001373 -0.002098 0.000208 0.000191 13 H 0.352100 -0.006575 0.007778 -0.005000 0.000995 0.001736 14 H -0.006575 0.355569 0.000637 -0.000802 -0.000118 0.000314 15 C 0.007778 0.000637 6.674418 0.325789 0.408857 0.517052 16 H -0.005000 -0.000802 0.325789 0.383037 0.002529 -0.042342 17 H 0.000995 -0.000118 0.408857 0.002529 0.390138 -0.007908 18 H 0.001736 0.000314 0.517052 -0.042342 -0.007908 0.516464 19 O 0.000170 0.000513 0.043191 -0.004625 0.007299 0.033422 20 O 0.000285 -0.000005 0.010892 0.002872 -0.001254 -0.009740 21 H -0.000226 -0.000042 0.003849 0.000538 -0.000192 -0.000915 19 20 21 1 H 0.014821 -0.009889 0.002265 2 C 0.075507 0.008229 -0.000302 3 H -0.006077 0.007370 -0.000969 4 H 0.002009 -0.005216 0.001014 5 C -0.549105 -0.085295 0.000617 6 C 0.147262 -0.043169 0.020161 7 H 0.022194 -0.009718 0.006254 8 H -0.021120 0.002703 0.001971 9 C 0.003667 0.006143 -0.008064 10 H -0.001894 -0.000752 -0.000739 11 C 0.003540 0.000477 -0.000730 12 H -0.000619 0.000446 0.000016 13 H 0.000170 0.000285 -0.000226 14 H 0.000513 -0.000005 -0.000042 15 C 0.043191 0.010892 0.003849 16 H -0.004625 0.002872 0.000538 17 H 0.007299 -0.001254 -0.000192 18 H 0.033422 -0.009740 -0.000915 19 O 8.992672 -0.158186 0.013985 20 O -0.158186 8.427032 0.182005 21 H 0.013985 0.182005 0.619201 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001530 0.000264 -0.000161 -0.000679 -0.000846 -0.000242 2 C 0.000264 0.011742 0.000437 -0.001904 -0.002527 -0.007601 3 H -0.000161 0.000437 -0.000976 -0.000749 -0.000755 -0.004576 4 H -0.000679 -0.001904 -0.000749 0.001462 0.002680 0.000278 5 C -0.000846 -0.002527 -0.000755 0.002680 0.070624 0.048039 6 C -0.000242 -0.007601 -0.004576 0.000278 0.048039 -0.057664 7 H -0.001180 -0.004675 -0.003053 0.001663 0.010711 0.027830 8 H 0.000370 0.002033 0.000296 -0.000154 -0.007774 0.014499 9 C 0.000290 0.013056 0.002119 0.002201 -0.056687 -0.127632 10 H 0.000622 0.003197 0.001952 -0.000426 -0.008621 -0.001523 11 C -0.000188 -0.001803 -0.000831 0.000253 0.001873 0.037019 12 H -0.000022 -0.000356 -0.000197 0.000051 0.001629 0.006013 13 H -0.000045 0.000608 0.000235 -0.000014 -0.005490 -0.000700 14 H 0.000007 -0.000497 -0.000242 0.000004 0.002372 0.002132 15 C 0.000797 0.004640 0.003562 -0.003466 -0.027751 0.001157 16 H 0.000212 0.000948 0.000692 -0.000285 -0.002937 -0.001501 17 H 0.000109 -0.000116 0.000305 -0.000450 -0.000623 -0.001859 18 H -0.000243 0.000002 -0.001027 0.001694 -0.000587 0.000238 19 O -0.000151 -0.001105 0.000456 -0.001257 -0.005858 -0.002880 20 O 0.000159 0.000245 0.000181 -0.000292 -0.000161 -0.001708 21 H 0.000073 0.000286 0.000054 -0.000050 -0.000614 0.000237 7 8 9 10 11 12 1 H -0.001180 0.000370 0.000290 0.000622 -0.000188 -0.000022 2 C -0.004675 0.002033 0.013056 0.003197 -0.001803 -0.000356 3 H -0.003053 0.000296 0.002119 0.001952 -0.000831 -0.000197 4 H 0.001663 -0.000154 0.002201 -0.000426 0.000253 0.000051 5 C 0.010711 -0.007774 -0.056687 -0.008621 0.001873 0.001629 6 C 0.027830 0.014499 -0.127632 -0.001523 0.037019 0.006013 7 H 0.027343 0.003101 -0.010163 -0.001247 0.001730 -0.000021 8 H 0.003101 0.013889 -0.044606 0.002353 0.005740 0.000336 9 C -0.010163 -0.044606 1.429458 -0.026431 -0.102758 -0.012350 10 H -0.001247 0.002353 -0.026431 -0.072992 0.000950 -0.000465 11 C 0.001730 0.005740 -0.102758 0.000950 -0.004124 0.019507 12 H -0.000021 0.000336 -0.012350 -0.000465 0.019507 0.028167 13 H -0.000473 0.000173 -0.004953 -0.000185 0.004572 -0.003838 14 H 0.000300 0.000049 -0.000666 -0.001598 0.004056 0.002478 15 C -0.003044 -0.000285 -0.004150 0.000122 0.000877 -0.000680 16 H 0.000652 -0.000356 -0.003652 0.000573 0.002176 0.000237 17 H 0.000226 -0.000231 -0.002086 0.000106 0.000524 0.000010 18 H -0.000021 -0.000094 0.003620 -0.000050 -0.000759 -0.000035 19 O -0.003177 0.000673 0.002932 0.000466 -0.000206 -0.000058 20 O -0.002919 -0.000256 0.002170 -0.000034 -0.000402 -0.000038 21 H 0.000155 -0.000216 -0.000217 -0.000012 0.000063 0.000000 13 14 15 16 17 18 1 H -0.000045 0.000007 0.000797 0.000212 0.000109 -0.000243 2 C 0.000608 -0.000497 0.004640 0.000948 -0.000116 0.000002 3 H 0.000235 -0.000242 0.003562 0.000692 0.000305 -0.001027 4 H -0.000014 0.000004 -0.003466 -0.000285 -0.000450 0.001694 5 C -0.005490 0.002372 -0.027751 -0.002937 -0.000623 -0.000587 6 C -0.000700 0.002132 0.001157 -0.001501 -0.001859 0.000238 7 H -0.000473 0.000300 -0.003044 0.000652 0.000226 -0.000021 8 H 0.000173 0.000049 -0.000285 -0.000356 -0.000231 -0.000094 9 C -0.004953 -0.000666 -0.004150 -0.003652 -0.002086 0.003620 10 H -0.000185 -0.001598 0.000122 0.000573 0.000106 -0.000050 11 C 0.004572 0.004056 0.000877 0.002176 0.000524 -0.000759 12 H -0.003838 0.002478 -0.000680 0.000237 0.000010 -0.000035 13 H 0.035223 -0.003315 0.003796 0.000438 -0.000296 0.000013 14 H -0.003315 0.002726 -0.000877 -0.000077 -0.000011 -0.000054 15 C 0.003796 -0.000877 0.031778 -0.000426 -0.002193 -0.001319 16 H 0.000438 -0.000077 -0.000426 -0.004703 0.000165 0.001703 17 H -0.000296 -0.000011 -0.002193 0.000165 0.004012 -0.001173 18 H 0.000013 -0.000054 -0.001319 0.001703 -0.001173 0.001349 19 O 0.000099 -0.000065 0.004576 0.000264 0.000137 -0.001763 20 O -0.000014 -0.000001 0.000660 0.000064 0.000013 -0.000011 21 H 0.000014 0.000000 0.000053 -0.000016 0.000023 0.000010 19 20 21 1 H -0.000151 0.000159 0.000073 2 C -0.001105 0.000245 0.000286 3 H 0.000456 0.000181 0.000054 4 H -0.001257 -0.000292 -0.000050 5 C -0.005858 -0.000161 -0.000614 6 C -0.002880 -0.001708 0.000237 7 H -0.003177 -0.002919 0.000155 8 H 0.000673 -0.000256 -0.000216 9 C 0.002932 0.002170 -0.000217 10 H 0.000466 -0.000034 -0.000012 11 C -0.000206 -0.000402 0.000063 12 H -0.000058 -0.000038 0.000000 13 H 0.000099 -0.000014 0.000014 14 H -0.000065 -0.000001 0.000000 15 C 0.004576 0.000660 0.000053 16 H 0.000264 0.000064 -0.000016 17 H 0.000137 0.000013 0.000023 18 H -0.001763 -0.000011 0.000010 19 O 0.014396 -0.001571 0.000334 20 O -0.001571 0.004290 0.000715 21 H 0.000334 0.000715 -0.001120 Mulliken charges and spin densities: 1 2 1 H 0.286175 0.000678 2 C -1.339908 0.016875 3 H 0.308285 -0.002280 4 H 0.220207 0.000559 5 C 2.019463 0.016697 6 C -0.499592 -0.070445 7 H 0.326563 0.043737 8 H 0.231634 -0.010458 9 C -0.660254 1.059492 10 H 0.323921 -0.103243 11 C -0.874433 -0.031730 12 H 0.290651 0.040368 13 H 0.295779 0.025846 14 H 0.226295 0.006720 15 C -1.216266 0.007828 16 H 0.377550 -0.005830 17 H 0.289292 -0.003408 18 H 0.178189 0.001494 19 O -0.618626 0.006240 20 O -0.325229 0.001090 21 H 0.160302 -0.000230 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.525241 0.015832 5 C 2.019463 0.016697 6 C 0.058606 -0.037165 9 C -0.336332 0.956248 11 C -0.061707 0.041204 15 C -0.371235 0.000084 19 O -0.618626 0.006240 20 O -0.164927 0.000860 APT charges: 1 1 H 0.009383 2 C -0.035042 3 H 0.008236 4 H -0.005748 5 C 0.507979 6 C -0.040769 7 H -0.008453 8 H -0.029060 9 C 0.022745 10 H -0.003756 11 C 0.065197 12 H -0.023341 13 H -0.010957 14 H -0.013081 15 C -0.020081 16 H 0.006659 17 H -0.002110 18 H 0.002585 19 O -0.350608 20 O -0.324585 21 H 0.244807 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.023172 5 C 0.507979 6 C -0.078282 9 C 0.018989 11 C 0.017819 15 C -0.012947 19 O -0.350608 20 O -0.079778 Electronic spatial extent (au): = 1182.2125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7630 Y= -0.5750 Z= -0.1788 Tot= 1.8630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3751 YY= -47.6289 ZZ= -50.4273 XY= -1.9877 XZ= -0.1906 YZ= 2.2606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2313 YY= 3.5149 ZZ= 0.7165 XY= -1.9877 XZ= -0.1906 YZ= 2.2606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1120 YYY= -10.6769 ZZZ= -3.6994 XYY= 15.4518 XXY= -3.3628 XXZ= -1.3744 XZZ= 4.8530 YZZ= -4.1354 YYZ= -6.4809 XYZ= 4.1127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.1987 YYYY= -307.3557 ZZZZ= -257.2053 XXXY= -17.1358 XXXZ= -15.8394 YYYX= -28.4824 YYYZ= 10.8772 ZZZX= -8.9005 ZZZY= 1.4361 XXYY= -201.7574 XXZZ= -202.0179 YYZZ= -93.6226 XXYZ= 15.0102 YYXZ= -8.8865 ZZXY= -9.2609 N-N= 4.126712272355D+02 E-N=-1.727898360771D+03 KE= 3.844600016570D+02 Exact polarizability: 95.843 -2.236 82.186 2.019 -0.369 79.227 Approx polarizability: 91.704 -3.864 89.658 0.854 -1.126 87.554 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00018 0.78544 0.28026 0.26199 2 C(13) -0.00123 -1.37784 -0.49165 -0.45960 3 H(1) 0.00016 0.72444 0.25850 0.24165 4 H(1) -0.00009 -0.40887 -0.14590 -0.13639 5 C(13) 0.05358 60.23472 21.49324 20.09214 6 C(13) -0.02792 -31.39231 -11.20156 -10.47135 7 H(1) 0.01346 60.18252 21.47462 20.07473 8 H(1) 0.00232 10.37906 3.70351 3.46208 9 C(13) 0.02961 33.28473 11.87682 11.10259 10 H(1) -0.01380 -61.66382 -22.00318 -20.56884 11 C(13) -0.02833 -31.84668 -11.36369 -10.62291 12 H(1) 0.02465 110.18868 39.31806 36.75499 13 H(1) 0.01998 89.30739 31.86710 29.78974 14 H(1) 0.00082 3.67905 1.31278 1.22720 15 C(13) -0.00152 -1.70531 -0.60850 -0.56883 16 H(1) 0.00017 0.77295 0.27581 0.25783 17 H(1) 0.00033 1.48840 0.53110 0.49648 18 H(1) -0.00007 -0.30003 -0.10706 -0.10008 19 O(17) -0.00007 0.04349 0.01552 0.01451 20 O(17) 0.00023 -0.13816 -0.04930 -0.04609 21 H(1) -0.00005 -0.20175 -0.07199 -0.06730 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003835 -0.003043 -0.000792 2 Atom 0.006597 -0.004834 -0.001763 3 Atom 0.003809 -0.002843 -0.000967 4 Atom 0.002328 -0.000772 -0.001555 5 Atom 0.020666 0.019304 -0.039970 6 Atom 0.007246 0.001676 -0.008922 7 Atom 0.010982 -0.003247 -0.007735 8 Atom 0.000384 -0.006150 0.005766 9 Atom -0.491005 1.044943 -0.553937 10 Atom -0.070903 -0.000035 0.070938 11 Atom 0.000892 0.005713 -0.006606 12 Atom 0.003535 -0.006921 0.003386 13 Atom -0.001588 -0.004219 0.005806 14 Atom 0.014480 -0.005544 -0.008936 15 Atom 0.003141 0.000705 -0.003845 16 Atom -0.003589 0.008795 -0.005206 17 Atom -0.000996 -0.001194 0.002190 18 Atom 0.000461 0.001624 -0.002086 19 Atom 0.037302 -0.014432 -0.022871 20 Atom 0.003877 0.002289 -0.006167 21 Atom 0.001934 -0.000963 -0.000971 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000486 0.003900 0.000044 2 Atom 0.001734 -0.000792 0.004037 3 Atom 0.005875 0.006559 0.005613 4 Atom 0.002841 0.001344 0.001255 5 Atom 0.057163 0.002320 0.003879 6 Atom -0.003669 -0.009905 -0.001212 7 Atom -0.011098 -0.002008 0.000789 8 Atom -0.003557 -0.011861 0.003431 9 Atom 0.333705 0.007242 0.039715 10 Atom 0.016602 -0.011076 0.002045 11 Atom 0.000272 0.012514 -0.002689 12 Atom 0.003421 0.012118 0.005214 13 Atom -0.005407 0.008341 -0.009188 14 Atom -0.005161 0.003300 -0.001262 15 Atom 0.001747 -0.006996 -0.002211 16 Atom 0.006305 -0.003455 -0.006628 17 Atom 0.002175 -0.002793 -0.004107 18 Atom 0.002861 -0.001457 -0.001679 19 Atom 0.023379 -0.001938 -0.002827 20 Atom 0.011199 -0.006046 -0.005525 21 Atom -0.001408 -0.001507 0.001028 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0032 -1.730 -0.617 -0.577 -0.3585 0.7491 0.5571 1 H(1) Bbb -0.0028 -1.513 -0.540 -0.505 -0.3424 -0.6607 0.6680 Bcc 0.0061 3.243 1.157 1.082 0.8685 0.0487 0.4933 Baa -0.0079 -1.055 -0.376 -0.352 -0.1289 0.8191 -0.5589 2 C(13) Bbb 0.0010 0.135 0.048 0.045 -0.0553 0.5568 0.8288 Bcc 0.0069 0.920 0.328 0.307 0.9901 0.1377 -0.0265 Baa -0.0076 -4.059 -1.448 -1.354 -0.0530 0.7879 -0.6135 3 H(1) Bbb -0.0050 -2.664 -0.951 -0.889 0.7046 -0.4059 -0.5820 Bcc 0.0126 6.723 2.399 2.243 0.7076 0.4631 0.5337 Baa -0.0027 -1.438 -0.513 -0.480 -0.3166 0.8005 -0.5089 4 H(1) Bbb -0.0019 -0.987 -0.352 -0.329 -0.4828 0.3257 0.8129 Bcc 0.0045 2.425 0.865 0.809 0.8165 0.5031 0.2834 Baa -0.0405 -5.437 -1.940 -1.813 0.2002 -0.2527 0.9466 5 C(13) Bbb -0.0368 -4.938 -1.762 -1.647 0.6746 -0.6652 -0.3202 Bcc 0.0773 10.375 3.702 3.461 0.7106 0.7027 0.0373 Baa -0.0141 -1.890 -0.674 -0.630 0.4390 0.1701 0.8823 6 C(13) Bbb 0.0014 0.189 0.067 0.063 0.1557 0.9527 -0.2611 Bcc 0.0127 1.701 0.607 0.567 0.8849 -0.2520 -0.3917 Baa -0.0094 -4.997 -1.783 -1.667 0.4846 0.8555 0.1825 7 H(1) Bbb -0.0079 -4.198 -1.498 -1.400 -0.0140 -0.2010 0.9795 Bcc 0.0172 9.195 3.281 3.067 0.8746 -0.4772 -0.0854 Baa -0.0093 -4.950 -1.766 -1.651 0.7833 0.2845 0.5527 8 H(1) Bbb -0.0070 -3.751 -1.338 -1.251 -0.0983 0.9346 -0.3418 Bcc 0.0163 8.701 3.105 2.902 -0.6138 0.2133 0.7601 Baa -0.5605 -75.220 -26.840 -25.091 0.9634 -0.2045 0.1734 9 C(13) Bbb -0.5547 -74.441 -26.562 -24.831 -0.1746 0.0120 0.9846 Bcc 1.1153 149.661 53.403 49.922 0.2035 0.9788 0.0242 Baa -0.0755 -40.265 -14.367 -13.431 0.9733 -0.2163 0.0767 10 H(1) Bbb 0.0037 1.952 0.697 0.651 0.2165 0.9763 0.0060 Bcc 0.0718 38.312 13.671 12.780 -0.0761 0.0108 0.9970 Baa -0.0162 -2.169 -0.774 -0.724 -0.5893 0.1058 0.8010 11 C(13) Bbb 0.0056 0.745 0.266 0.248 0.2894 0.9533 0.0870 Bcc 0.0106 1.425 0.508 0.475 0.7544 -0.2830 0.5923 Baa -0.0098 -5.237 -1.869 -1.747 0.4047 0.6606 -0.6323 12 H(1) Bbb -0.0073 -3.903 -1.393 -1.302 -0.6129 0.7091 0.3486 Bcc 0.0171 9.140 3.261 3.049 0.6787 0.2465 0.6918 Baa -0.0097 -5.185 -1.850 -1.729 0.1135 0.8805 0.4602 13 H(1) Bbb -0.0069 -3.708 -1.323 -1.237 0.8710 0.1347 -0.4725 Bcc 0.0167 8.892 3.173 2.966 0.4781 -0.4544 0.7516 Baa -0.0095 -5.067 -1.808 -1.690 -0.0937 0.1899 0.9773 14 H(1) Bbb -0.0067 -3.587 -1.280 -1.197 0.2569 0.9530 -0.1605 Bcc 0.0162 8.654 3.088 2.887 0.9619 -0.2361 0.1380 Baa -0.0083 -1.111 -0.396 -0.371 0.5066 0.1118 0.8549 15 C(13) Bbb -0.0001 -0.014 -0.005 -0.005 -0.3378 0.9380 0.0775 Bcc 0.0084 1.125 0.402 0.375 0.7933 0.3280 -0.5130 Baa -0.0082 -4.387 -1.565 -1.463 0.3905 0.2049 0.8975 16 H(1) Bbb -0.0061 -3.237 -1.155 -1.080 0.8424 -0.4727 -0.2586 Bcc 0.0143 7.624 2.720 2.543 0.3713 0.8571 -0.3572 Baa -0.0040 -2.126 -0.759 -0.709 -0.1571 0.8536 0.4966 17 H(1) Bbb -0.0026 -1.388 -0.495 -0.463 0.8927 -0.0924 0.4412 Bcc 0.0066 3.514 1.254 1.172 -0.4224 -0.5127 0.7475 Baa -0.0028 -1.504 -0.537 -0.502 0.2478 0.1987 0.9482 18 H(1) Bbb -0.0019 -0.999 -0.357 -0.333 0.7577 -0.6496 -0.0619 Bcc 0.0047 2.503 0.893 0.835 0.6037 0.7338 -0.3115 Baa -0.0252 1.821 0.650 0.607 -0.2436 0.7060 0.6650 19 O(17) Bbb -0.0213 1.538 0.549 0.513 0.2682 -0.6099 0.7457 Bcc 0.0464 -3.359 -1.198 -1.120 0.9321 0.3600 -0.0408 Baa -0.0090 0.654 0.234 0.218 0.2974 0.1645 0.9405 20 O(17) Bbb -0.0081 0.589 0.210 0.196 -0.6587 0.7484 0.0774 Bcc 0.0172 -1.243 -0.444 -0.415 0.6912 0.6425 -0.3310 Baa -0.0020 -1.066 -0.380 -0.356 0.0394 -0.6766 0.7353 21 H(1) Bbb -0.0013 -0.675 -0.241 -0.225 0.5399 0.6336 0.5540 Bcc 0.0033 1.740 0.621 0.581 0.8408 -0.3752 -0.3903 --------------------------------------------------------------------------------- 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 --- -9.4208 -4.8376 0.0003 0.0011 0.0014 0.9907 Low frequencies --- 50.1687 70.9900 86.3186 Diagonal vibrational polarizability: 44.9106117 15.7536638 19.8025468 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 -- 50.0916 70.9553 86.3109 Red. masses -- 1.1447 2.5428 1.9860 Frc consts -- 0.0017 0.0075 0.0087 IR Inten -- 0.8923 0.4547 0.2033 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.04 -0.01 0.25 0.06 -0.02 0.11 0.05 -0.02 2 6 0.01 0.02 -0.01 0.12 0.03 0.03 -0.01 0.01 0.00 3 1 0.01 0.00 0.01 0.15 -0.05 0.13 -0.04 -0.11 0.03 4 1 -0.02 0.05 -0.03 0.05 0.10 -0.02 -0.11 0.10 -0.02 5 6 -0.01 -0.01 0.01 0.02 0.02 0.07 -0.03 -0.04 0.01 6 6 0.01 -0.03 0.04 0.01 0.01 0.16 0.03 -0.09 0.06 7 1 0.02 0.00 0.09 -0.04 0.07 0.31 0.04 -0.04 0.13 8 1 0.03 -0.07 0.05 0.09 -0.13 0.18 0.07 -0.16 0.07 9 6 -0.01 -0.03 0.01 -0.04 0.11 -0.01 0.00 -0.08 0.00 10 1 -0.01 0.07 0.01 -0.13 0.35 -0.01 -0.10 -0.31 -0.01 11 6 0.04 0.06 -0.03 0.03 -0.11 -0.18 0.09 0.18 -0.05 12 1 0.34 0.27 -0.47 0.13 -0.24 -0.03 -0.21 0.17 0.10 13 1 -0.08 0.44 0.36 0.07 -0.24 -0.32 0.37 0.00 -0.18 14 1 -0.11 -0.42 -0.02 -0.04 -0.02 -0.32 0.18 0.57 -0.09 15 6 -0.03 -0.03 -0.01 -0.04 0.00 0.09 -0.10 -0.07 0.00 16 1 0.01 0.01 0.04 0.01 0.02 0.17 -0.05 -0.05 0.07 17 1 -0.11 -0.06 0.02 -0.15 -0.02 0.12 -0.19 -0.11 0.03 18 1 -0.02 -0.04 -0.08 -0.03 -0.01 -0.01 -0.10 -0.07 -0.10 19 8 -0.02 -0.01 -0.01 -0.04 0.01 -0.02 -0.03 0.01 -0.01 20 8 0.00 0.01 -0.01 -0.05 -0.05 -0.11 0.04 0.05 -0.02 21 1 -0.01 -0.01 0.01 -0.17 -0.03 -0.10 0.04 0.03 0.00 4 5 6 A A A Frequencies -- 144.7590 221.1923 228.0848 Red. masses -- 4.2230 1.2106 2.0798 Frc consts -- 0.0521 0.0349 0.0637 IR Inten -- 3.5268 0.5463 3.9564 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.23 0.02 -0.42 -0.07 0.17 -0.35 -0.10 0.14 2 6 -0.11 0.15 0.03 0.02 0.03 0.00 -0.12 -0.05 0.04 3 1 -0.20 -0.07 0.02 0.12 0.51 -0.14 -0.12 0.14 -0.08 4 1 -0.29 0.32 0.07 0.38 -0.30 -0.06 0.02 -0.19 0.10 5 6 0.01 0.08 0.02 -0.01 0.02 0.00 0.00 -0.05 0.01 6 6 0.09 0.02 -0.01 0.02 -0.01 0.03 0.01 -0.05 0.01 7 1 0.15 0.04 -0.04 0.05 0.01 0.02 -0.04 -0.05 0.07 8 1 0.11 0.04 -0.02 0.02 -0.01 0.03 -0.01 -0.12 0.03 9 6 0.08 -0.12 0.01 0.01 -0.06 0.02 0.04 0.14 0.01 10 1 0.05 -0.37 0.00 -0.02 -0.12 0.02 0.14 0.58 0.02 11 6 0.08 -0.02 0.04 0.06 0.00 -0.03 0.01 0.04 0.02 12 1 0.03 0.01 0.01 0.05 0.02 -0.05 0.06 0.00 0.06 13 1 0.12 -0.01 0.07 0.13 0.00 -0.01 -0.06 0.02 -0.01 14 1 0.11 -0.01 0.06 0.04 0.03 -0.07 0.01 0.01 0.03 15 6 0.02 0.03 -0.07 -0.01 0.03 0.02 -0.05 -0.10 -0.04 16 1 0.04 0.09 -0.08 -0.14 -0.12 -0.12 -0.14 -0.19 -0.14 17 1 0.00 -0.05 -0.05 0.22 0.09 -0.05 0.08 -0.15 -0.06 18 1 0.03 0.02 -0.15 -0.10 0.11 0.23 -0.14 -0.02 0.03 19 8 0.09 0.10 0.13 -0.04 -0.01 -0.02 0.06 0.08 0.06 20 8 -0.23 -0.22 -0.11 -0.05 0.00 -0.01 0.05 -0.01 -0.09 21 1 -0.25 0.03 -0.38 -0.09 -0.03 0.03 0.20 0.13 -0.30 7 8 9 A A A Frequencies -- 257.5695 269.1190 282.6528 Red. masses -- 1.3671 1.1333 1.7127 Frc consts -- 0.0534 0.0484 0.0806 IR Inten -- 50.5603 55.2392 19.0079 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.06 0.01 0.24 0.05 -0.10 -0.15 0.01 0.10 2 6 0.04 -0.02 -0.03 0.06 0.01 -0.02 -0.03 0.03 0.03 3 1 0.10 0.17 -0.04 0.05 -0.16 0.07 -0.03 0.14 -0.03 4 1 0.18 -0.15 -0.07 -0.07 0.13 -0.06 0.05 -0.05 0.04 5 6 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.03 6 6 0.02 -0.01 -0.04 -0.01 0.00 0.01 -0.05 0.02 0.08 7 1 0.03 -0.02 -0.08 0.00 0.00 0.00 -0.03 0.04 0.09 8 1 0.00 0.02 -0.05 -0.01 0.00 0.01 -0.03 -0.02 0.09 9 6 0.04 0.01 -0.02 -0.01 0.00 0.00 -0.09 -0.04 0.04 10 1 0.09 0.12 -0.01 -0.03 -0.02 0.00 -0.21 -0.35 0.03 11 6 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.05 -0.02 -0.02 12 1 0.01 -0.02 0.03 0.01 0.02 -0.03 -0.03 -0.01 -0.04 13 1 0.02 -0.03 -0.03 -0.01 0.03 0.01 0.00 -0.01 0.00 14 1 0.04 0.02 0.01 -0.01 -0.01 -0.01 -0.09 -0.02 -0.06 15 6 -0.06 0.01 0.03 -0.02 0.00 0.01 0.13 0.01 -0.05 16 1 0.17 0.19 0.31 -0.24 -0.25 -0.20 0.22 0.22 -0.04 17 1 -0.46 -0.03 0.14 0.32 0.07 -0.09 0.04 -0.05 -0.01 18 1 0.06 -0.11 -0.29 -0.19 0.16 0.32 0.28 -0.13 -0.17 19 8 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 20 8 -0.08 -0.01 0.09 -0.04 -0.02 0.05 0.07 0.01 -0.08 21 1 0.48 0.16 -0.25 0.54 0.17 -0.31 0.52 0.18 -0.38 10 11 12 A A A Frequencies -- 307.9513 358.8608 375.9069 Red. masses -- 2.8032 2.0667 1.8995 Frc consts -- 0.1566 0.1568 0.1581 IR Inten -- 4.3810 8.0423 11.0040 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.13 -0.12 -0.02 0.31 0.17 -0.10 0.10 0.10 2 6 -0.15 -0.11 -0.01 -0.09 0.16 -0.03 -0.06 0.05 -0.01 3 1 -0.25 -0.34 -0.03 -0.16 0.16 -0.15 -0.13 0.07 -0.13 4 1 -0.28 0.01 0.18 -0.20 0.26 -0.12 -0.09 0.08 0.02 5 6 -0.05 0.01 -0.06 0.00 -0.05 0.00 0.03 -0.02 -0.01 6 6 0.00 0.00 0.05 0.01 -0.07 -0.03 -0.03 0.08 -0.04 7 1 0.09 0.05 0.04 0.03 -0.05 -0.02 -0.08 -0.04 -0.20 8 1 -0.12 -0.07 0.08 0.05 -0.07 -0.03 -0.14 0.24 -0.07 9 6 0.08 0.04 0.14 0.01 -0.07 -0.05 0.03 0.15 0.06 10 1 0.08 0.19 0.14 0.16 0.51 -0.03 -0.14 -0.66 0.03 11 6 0.19 -0.03 -0.01 -0.02 0.01 0.01 0.06 -0.01 -0.01 12 1 0.33 -0.08 -0.01 -0.12 0.04 0.02 0.25 -0.08 -0.01 13 1 0.30 -0.08 -0.04 -0.01 0.01 0.01 0.02 -0.02 -0.03 14 1 0.08 -0.02 -0.19 0.05 0.07 0.08 -0.05 -0.13 -0.11 15 6 0.09 0.10 -0.02 0.04 0.06 0.14 -0.09 -0.03 0.07 16 1 0.11 0.19 -0.05 0.08 0.03 0.25 -0.08 -0.16 0.19 17 1 0.12 0.19 -0.05 -0.02 0.27 0.11 -0.19 0.01 0.08 18 1 0.19 0.00 0.07 0.08 0.01 0.27 -0.18 0.06 0.04 19 8 -0.10 -0.04 -0.09 -0.03 -0.09 -0.04 0.02 -0.07 -0.02 20 8 -0.07 0.05 0.03 0.06 -0.04 -0.03 0.07 -0.05 -0.01 21 1 0.11 0.02 0.02 0.15 -0.04 -0.05 0.09 -0.06 -0.01 13 14 15 A A A Frequencies -- 414.8443 460.4730 487.5596 Red. masses -- 1.7845 3.5855 2.7171 Frc consts -- 0.1809 0.4479 0.3806 IR Inten -- 4.6866 8.9505 11.8078 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.08 -0.04 -0.05 0.03 0.24 -0.16 -0.19 -0.08 2 6 -0.05 -0.04 -0.06 -0.01 0.03 0.20 -0.03 -0.04 0.06 3 1 -0.12 -0.05 -0.16 -0.10 -0.02 0.08 -0.10 -0.15 0.02 4 1 -0.04 -0.06 0.08 -0.05 0.07 0.32 0.00 -0.08 0.37 5 6 0.05 0.01 -0.08 0.05 0.03 0.13 0.06 0.15 -0.01 6 6 0.08 -0.05 0.10 0.14 0.04 -0.02 0.03 0.16 0.05 7 1 0.05 0.15 0.47 0.08 0.03 0.01 0.14 0.22 0.05 8 1 0.23 -0.42 0.17 0.34 0.11 -0.06 0.08 0.12 0.06 9 6 0.01 0.07 -0.07 0.13 0.07 -0.17 -0.05 -0.14 0.01 10 1 -0.12 -0.36 -0.08 0.11 -0.19 -0.17 0.03 0.39 0.03 11 6 -0.08 0.01 0.02 -0.01 0.01 0.02 -0.02 0.00 -0.01 12 1 -0.11 0.00 0.05 -0.11 0.00 0.08 -0.14 0.07 -0.05 13 1 -0.25 0.04 0.02 -0.27 0.05 0.01 0.10 0.01 0.03 14 1 -0.02 -0.08 0.15 0.12 -0.08 0.25 0.01 0.10 -0.01 15 6 0.00 0.06 0.04 0.03 -0.09 -0.03 -0.12 0.09 -0.07 16 1 0.02 -0.02 0.14 -0.02 -0.03 -0.17 -0.15 -0.09 0.00 17 1 -0.06 0.19 0.02 0.11 -0.34 0.01 -0.20 -0.04 -0.02 18 1 -0.02 0.08 0.10 0.00 -0.07 -0.17 -0.30 0.26 -0.20 19 8 0.07 0.01 -0.05 -0.19 -0.09 -0.11 0.04 -0.10 -0.05 20 8 -0.03 -0.01 0.03 -0.07 0.06 -0.01 0.09 -0.09 0.00 21 1 0.00 -0.02 0.03 0.14 0.01 -0.01 0.16 -0.08 -0.03 16 17 18 A A A Frequencies -- 577.4326 752.8485 883.1928 Red. masses -- 3.5395 3.8635 2.7229 Frc consts -- 0.6953 1.2902 1.2514 IR Inten -- 1.4925 0.7953 16.9706 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.11 0.27 -0.07 -0.09 -0.31 -0.11 -0.03 0.05 2 6 -0.01 0.02 0.04 -0.07 -0.06 -0.26 0.07 -0.01 -0.06 3 1 -0.25 -0.04 -0.32 -0.05 -0.06 -0.24 -0.17 -0.13 -0.36 4 1 -0.14 0.13 0.26 -0.05 -0.08 -0.30 -0.01 0.06 0.27 5 6 0.21 -0.04 -0.03 -0.02 -0.01 0.01 0.20 -0.01 -0.04 6 6 -0.03 0.04 0.03 0.08 0.28 0.06 0.01 -0.11 0.02 7 1 -0.10 -0.11 -0.17 0.13 0.34 0.12 -0.01 -0.23 -0.17 8 1 -0.17 0.21 0.00 0.20 0.21 0.07 -0.09 0.08 -0.02 9 6 -0.10 -0.08 0.09 0.02 -0.05 -0.04 0.01 0.01 0.02 10 1 -0.09 0.21 0.09 0.01 0.07 -0.04 -0.05 0.02 0.02 11 6 -0.05 0.00 -0.02 0.02 -0.01 0.00 -0.03 0.01 -0.02 12 1 -0.05 0.04 -0.08 -0.11 0.04 -0.02 -0.01 -0.01 0.00 13 1 0.13 -0.01 0.01 0.01 0.02 0.04 -0.06 0.01 -0.03 14 1 -0.11 0.08 -0.14 0.09 0.02 0.10 -0.04 -0.01 -0.02 15 6 0.08 -0.16 0.08 0.07 -0.18 0.11 0.05 0.08 -0.09 16 1 0.07 -0.29 0.15 0.08 -0.25 0.16 0.04 -0.34 0.23 17 1 0.01 -0.22 0.11 0.05 -0.20 0.12 -0.23 0.15 -0.03 18 1 -0.03 -0.05 -0.01 0.06 -0.17 0.12 -0.26 0.38 -0.14 19 8 0.12 0.08 -0.18 -0.10 0.00 0.13 -0.15 -0.03 0.17 20 8 -0.14 0.09 0.03 0.00 0.03 -0.02 -0.01 0.05 -0.04 21 1 -0.05 0.03 0.07 -0.04 0.06 -0.05 -0.07 0.09 -0.07 19 20 21 A A A Frequencies -- 884.3965 936.0438 950.8230 Red. masses -- 1.7029 1.9047 1.3751 Frc consts -- 0.7847 0.9833 0.7325 IR Inten -- 3.0762 0.8900 0.5406 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.05 -0.10 0.03 -0.06 -0.16 -0.04 -0.15 -0.32 2 6 -0.01 -0.01 -0.07 -0.03 0.03 0.03 -0.03 0.08 0.06 3 1 -0.05 -0.05 -0.10 0.10 0.02 0.24 0.12 -0.04 0.37 4 1 -0.01 -0.02 -0.01 0.07 -0.06 0.00 0.16 -0.09 0.22 5 6 -0.03 0.00 0.06 -0.02 0.02 -0.03 -0.03 0.01 -0.07 6 6 0.14 -0.06 0.12 0.15 -0.02 -0.09 -0.01 0.00 0.05 7 1 0.18 -0.35 -0.44 0.30 0.10 -0.02 0.01 -0.07 -0.10 8 1 -0.07 0.53 0.00 0.21 -0.14 -0.07 -0.15 0.12 0.03 9 6 0.02 0.01 0.04 0.00 0.01 0.12 0.01 0.00 -0.02 10 1 -0.19 0.06 0.03 0.21 -0.05 0.14 -0.13 0.03 -0.03 11 6 -0.06 0.03 -0.06 -0.16 0.04 0.00 0.04 -0.01 -0.02 12 1 -0.11 0.00 0.01 0.18 -0.02 -0.08 -0.11 0.00 0.03 13 1 -0.22 0.04 -0.07 0.17 -0.08 -0.06 -0.13 0.05 0.00 14 1 -0.01 -0.03 0.05 -0.46 0.10 -0.47 0.16 -0.04 0.18 15 6 -0.05 0.03 0.00 0.03 -0.05 0.00 0.02 -0.08 -0.05 16 1 -0.04 0.27 -0.16 0.06 -0.13 0.13 0.16 -0.22 0.30 17 1 0.10 0.02 -0.03 -0.05 0.07 -0.01 -0.15 0.38 -0.12 18 1 0.13 -0.14 0.05 0.01 -0.03 0.08 0.05 -0.11 0.28 19 8 0.02 0.01 -0.03 -0.02 -0.02 0.01 0.02 -0.02 0.00 20 8 0.01 -0.02 0.01 0.00 0.01 -0.01 -0.01 0.02 -0.01 21 1 -0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 976.7305 991.8921 1015.5312 Red. masses -- 1.7855 1.5228 2.7079 Frc consts -- 1.0036 0.8827 1.6454 IR Inten -- 1.7466 0.3804 3.3087 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.19 -0.39 -0.13 -0.14 -0.27 0.08 -0.03 -0.22 2 6 -0.01 0.07 -0.07 0.01 0.06 -0.05 -0.09 0.00 -0.02 3 1 -0.02 -0.12 0.02 -0.04 -0.11 -0.03 0.14 0.09 0.29 4 1 0.10 -0.04 0.27 0.08 -0.02 0.27 0.03 -0.10 -0.29 5 6 0.00 0.12 0.04 0.01 0.06 0.02 -0.02 0.07 0.05 6 6 -0.07 -0.09 -0.02 -0.02 -0.06 -0.01 -0.01 -0.07 0.00 7 1 0.00 -0.03 0.00 -0.11 -0.09 0.01 0.11 -0.05 -0.07 8 1 0.00 -0.07 -0.04 0.04 -0.01 -0.03 -0.13 -0.03 0.01 9 6 -0.02 -0.04 -0.02 0.01 0.08 -0.01 0.01 0.04 0.02 10 1 0.02 0.01 -0.02 0.07 -0.05 -0.01 -0.10 -0.01 0.01 11 6 0.04 0.09 0.02 -0.02 -0.12 0.02 0.00 -0.04 -0.03 12 1 0.35 -0.21 0.29 -0.33 0.25 -0.36 -0.20 0.08 -0.10 13 1 -0.28 -0.09 -0.25 0.46 0.08 0.34 0.02 0.07 0.09 14 1 -0.08 -0.19 -0.02 0.07 0.26 -0.02 0.11 0.06 0.09 15 6 0.05 -0.03 0.08 0.01 -0.02 0.04 0.06 0.05 0.07 16 1 -0.03 -0.08 -0.03 -0.01 0.04 -0.03 -0.09 -0.13 -0.07 17 1 0.08 -0.34 0.15 0.07 -0.11 0.04 0.01 -0.41 0.18 18 1 -0.04 0.06 -0.12 0.03 -0.04 -0.01 -0.21 0.31 -0.30 19 8 -0.02 0.03 -0.03 -0.03 0.04 -0.02 0.14 -0.18 0.04 20 8 0.03 -0.04 0.02 0.03 -0.04 0.02 -0.09 0.14 -0.09 21 1 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 0.11 -0.03 0.05 25 26 27 A A A Frequencies -- 1022.5555 1088.5036 1158.9604 Red. masses -- 1.8494 1.5859 1.8585 Frc consts -- 1.1393 1.1071 1.4708 IR Inten -- 1.9005 0.5609 0.9262 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.10 -0.08 -0.07 0.01 0.14 0.01 -0.02 -0.08 2 6 0.07 0.04 -0.04 0.08 0.02 0.02 -0.02 0.01 -0.01 3 1 -0.13 -0.16 -0.22 -0.09 -0.06 -0.19 0.02 0.01 0.07 4 1 0.04 0.06 0.41 -0.01 0.09 0.27 0.02 -0.03 -0.02 5 6 0.00 0.00 0.02 -0.03 0.03 -0.08 0.03 -0.02 0.01 6 6 -0.02 0.02 -0.01 -0.01 0.01 -0.08 -0.10 0.04 0.08 7 1 -0.23 -0.04 0.09 0.39 0.27 0.00 -0.32 -0.07 0.12 8 1 0.22 0.04 -0.04 -0.31 -0.32 0.03 -0.23 0.03 0.10 9 6 -0.02 -0.01 -0.05 0.04 0.00 0.10 0.19 -0.06 0.03 10 1 0.16 -0.02 -0.03 -0.11 0.01 0.10 0.78 -0.18 0.08 11 6 0.00 0.02 0.06 -0.01 0.00 -0.10 -0.09 0.02 -0.10 12 1 0.22 -0.05 0.04 -0.28 0.03 -0.01 -0.14 0.01 -0.05 13 1 0.14 -0.09 -0.02 -0.27 0.12 -0.02 -0.17 0.05 -0.09 14 1 -0.14 0.00 -0.15 0.17 -0.03 0.18 -0.09 0.01 -0.09 15 6 -0.10 -0.02 0.00 -0.03 -0.03 0.06 -0.01 0.01 0.00 16 1 -0.02 0.34 -0.13 -0.04 0.14 -0.11 -0.01 0.03 -0.02 17 1 0.11 0.18 -0.09 0.13 -0.13 0.04 0.01 0.00 0.00 18 1 0.20 -0.30 0.19 0.12 -0.18 0.02 0.00 0.01 -0.02 19 8 0.08 -0.11 0.07 -0.01 -0.02 0.04 0.00 0.01 -0.01 20 8 -0.05 0.09 -0.06 0.00 0.01 -0.01 0.00 0.00 0.00 21 1 0.06 0.01 0.00 -0.02 0.02 -0.01 0.00 0.01 -0.01 28 29 30 A A A Frequencies -- 1183.5631 1216.0965 1257.1341 Red. masses -- 2.1259 1.8532 2.8005 Frc consts -- 1.7546 1.6147 2.6077 IR Inten -- 33.5417 10.7889 31.9089 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.05 -0.31 -0.06 -0.06 -0.12 0.22 0.09 0.07 2 6 -0.10 0.05 0.02 0.00 0.01 -0.04 -0.06 -0.11 -0.01 3 1 0.14 0.03 0.38 -0.04 -0.05 -0.06 0.03 0.24 -0.10 4 1 0.15 -0.17 -0.10 0.01 -0.01 -0.01 -0.12 -0.02 -0.47 5 6 0.21 -0.09 -0.07 0.00 -0.03 0.14 0.17 0.28 0.09 6 6 0.07 0.04 -0.05 0.01 0.00 -0.10 -0.08 -0.08 -0.02 7 1 -0.36 -0.12 0.08 -0.30 -0.01 0.18 0.14 0.06 0.01 8 1 -0.11 -0.20 0.02 0.62 -0.02 -0.16 -0.06 -0.06 -0.03 9 6 -0.04 -0.02 0.03 -0.06 0.01 0.15 0.01 0.01 0.00 10 1 -0.21 0.05 0.02 0.09 -0.01 0.17 -0.03 0.00 0.00 11 6 0.02 0.00 0.00 0.04 0.00 -0.10 0.00 0.00 0.00 12 1 -0.03 -0.01 0.04 -0.25 -0.03 0.08 -0.01 0.00 -0.01 13 1 -0.05 0.01 -0.01 -0.25 0.14 0.01 -0.02 0.01 0.01 14 1 0.04 -0.05 0.05 0.22 -0.08 0.20 0.00 0.01 -0.01 15 6 -0.08 0.04 0.06 0.01 0.01 -0.05 -0.08 -0.10 -0.05 16 1 -0.11 0.34 -0.24 0.05 -0.03 0.06 0.17 0.17 0.18 17 1 0.23 -0.10 0.01 -0.12 0.17 -0.06 0.10 0.28 -0.16 18 1 0.12 -0.15 -0.11 -0.07 0.08 0.06 0.16 -0.31 0.33 19 8 -0.06 0.00 0.02 0.02 0.01 -0.03 -0.02 -0.03 0.00 20 8 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 0.05 -0.04 0.05 -0.05 0.04 -0.01 0.05 -0.05 31 32 33 A A A Frequencies -- 1313.5593 1327.5992 1395.5191 Red. masses -- 1.4407 1.7431 1.2092 Frc consts -- 1.4646 1.8101 1.3875 IR Inten -- 9.4820 6.7923 32.0908 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.08 0.07 -0.06 -0.10 -0.23 0.03 0.10 0.12 2 6 -0.03 0.00 0.01 -0.02 0.05 -0.02 -0.01 -0.01 -0.04 3 1 0.09 0.06 0.16 -0.08 -0.16 -0.01 0.10 0.03 0.13 4 1 0.02 -0.04 0.07 0.13 -0.10 -0.06 0.00 -0.01 0.15 5 6 0.05 -0.03 -0.12 0.08 -0.14 0.16 0.01 0.00 -0.01 6 6 -0.10 -0.05 0.06 -0.08 0.01 -0.01 -0.04 -0.01 0.00 7 1 0.44 0.17 -0.09 0.64 0.38 -0.04 -0.03 0.04 0.07 8 1 0.58 0.37 -0.12 -0.18 -0.09 0.03 0.17 0.10 -0.05 9 6 -0.05 0.03 0.01 0.04 0.00 -0.03 0.07 -0.01 0.01 10 1 0.32 -0.07 0.03 -0.10 0.01 -0.05 -0.27 0.06 -0.02 11 6 0.01 -0.01 -0.02 -0.02 0.00 0.02 0.03 -0.01 0.05 12 1 0.01 -0.04 0.04 0.06 0.01 -0.03 -0.18 0.20 -0.18 13 1 0.01 0.05 0.04 0.05 -0.03 0.00 -0.26 -0.10 -0.15 14 1 0.10 0.00 0.09 -0.04 0.03 -0.03 -0.17 0.04 -0.25 15 6 -0.02 0.00 0.04 -0.01 0.00 -0.03 -0.02 0.04 -0.01 16 1 -0.05 0.05 -0.08 0.02 0.20 -0.09 -0.01 -0.14 0.11 17 1 0.10 -0.05 0.01 -0.07 0.25 -0.08 0.07 -0.15 0.01 18 1 0.04 -0.05 -0.10 -0.13 0.13 -0.03 0.14 -0.12 0.05 19 8 -0.01 0.00 0.01 0.01 0.02 -0.02 -0.01 0.03 0.02 20 8 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.03 21 1 -0.06 0.06 -0.04 0.08 -0.12 0.10 0.34 -0.42 0.31 34 35 36 A A A Frequencies -- 1395.9503 1409.2634 1420.6936 Red. masses -- 1.1858 1.3772 1.2618 Frc consts -- 1.3614 1.6115 1.5006 IR Inten -- 31.4270 19.0228 11.2867 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 -0.01 0.04 -0.22 -0.31 -0.01 -0.19 -0.28 2 6 0.00 0.00 0.00 0.03 0.01 0.11 0.02 0.03 0.09 3 1 -0.01 0.01 -0.02 -0.25 0.03 -0.36 -0.25 -0.11 -0.28 4 1 0.00 0.00 -0.01 0.01 0.03 -0.37 0.09 -0.04 -0.35 5 6 0.01 0.01 0.00 -0.01 0.03 -0.08 0.00 -0.03 0.00 6 6 0.04 0.01 0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 7 1 0.03 -0.06 -0.10 -0.08 -0.05 0.00 0.09 0.02 -0.05 8 1 -0.15 -0.11 0.06 0.12 0.08 -0.02 0.06 -0.01 0.00 9 6 -0.07 0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 10 1 0.29 -0.06 0.02 -0.01 0.01 0.01 0.05 -0.01 0.00 11 6 -0.03 0.01 -0.05 0.02 0.00 0.02 0.01 0.00 0.01 12 1 0.18 -0.20 0.18 -0.09 0.08 -0.06 -0.04 0.04 -0.04 13 1 0.26 0.10 0.15 -0.11 -0.04 -0.06 -0.06 -0.02 -0.03 14 1 0.17 -0.04 0.25 -0.05 0.00 -0.09 -0.02 0.01 -0.04 15 6 -0.02 0.02 -0.02 0.03 -0.07 0.06 -0.04 0.09 -0.04 16 1 0.03 -0.05 0.12 -0.04 0.20 -0.27 -0.04 -0.35 0.28 17 1 0.09 -0.12 0.00 -0.09 0.27 0.00 0.13 -0.35 0.03 18 1 0.06 -0.05 0.06 -0.18 0.14 -0.18 0.31 -0.25 0.12 19 8 -0.01 0.04 0.02 -0.01 0.02 0.02 0.01 -0.01 -0.01 20 8 -0.02 -0.01 -0.04 -0.01 -0.01 -0.02 0.00 0.00 0.01 21 1 0.38 -0.47 0.35 0.20 -0.25 0.18 -0.10 0.12 -0.08 37 38 39 A A A Frequencies -- 1430.3104 1476.0295 1484.6257 Red. masses -- 1.5679 1.0520 1.0669 Frc consts -- 1.8899 1.3504 1.3855 IR Inten -- 9.3177 4.8251 2.7829 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.03 -0.03 0.06 0.01 -0.03 -0.06 0.09 0.17 2 6 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 0.03 0.00 3 1 -0.05 -0.03 -0.04 0.01 0.06 -0.02 -0.11 -0.32 0.04 4 1 0.02 -0.01 -0.07 0.00 -0.01 0.04 0.19 -0.15 -0.14 5 6 -0.01 0.00 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.02 6 6 -0.06 0.00 -0.01 0.01 0.00 0.00 0.02 -0.03 -0.01 7 1 -0.14 0.04 0.14 -0.01 0.00 0.01 -0.04 0.11 0.28 8 1 0.25 0.14 -0.08 -0.04 -0.01 0.01 -0.15 0.28 -0.06 9 6 0.16 -0.04 0.03 -0.02 -0.01 0.00 -0.01 0.00 -0.02 10 1 -0.58 0.13 -0.03 0.05 -0.02 0.00 0.00 0.01 -0.02 11 6 -0.12 0.02 -0.06 -0.01 -0.06 0.01 0.04 -0.02 -0.01 12 1 0.35 -0.24 0.15 0.43 -0.06 -0.15 -0.13 -0.17 0.30 13 1 0.34 0.11 0.18 -0.44 0.16 0.11 -0.12 0.29 0.30 14 1 0.12 0.09 0.24 0.18 0.67 -0.05 -0.14 0.10 -0.29 15 6 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 16 1 -0.01 -0.04 0.02 -0.08 -0.05 -0.12 0.14 0.13 0.16 17 1 0.04 -0.03 0.00 -0.15 0.01 0.04 0.19 -0.06 -0.04 18 1 0.03 -0.03 -0.04 0.06 -0.04 0.05 -0.12 0.10 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1489.2478 1491.6161 1493.7091 Red. masses -- 1.0600 1.0667 1.0663 Frc consts -- 1.3851 1.3984 1.4018 IR Inten -- 0.5434 2.0981 1.2300 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 0.03 -0.20 0.24 0.13 0.02 -0.20 -0.21 -0.16 2 6 -0.02 -0.02 0.00 -0.02 0.01 0.00 0.02 -0.02 0.00 3 1 0.01 0.33 -0.18 -0.10 -0.04 -0.10 0.17 0.28 0.07 4 1 -0.01 -0.03 0.24 0.20 -0.19 0.07 -0.33 0.31 0.02 5 6 0.00 -0.01 0.02 0.00 0.00 -0.02 0.01 -0.02 0.01 6 6 0.02 -0.03 -0.02 -0.03 0.03 0.02 -0.03 0.03 0.02 7 1 0.02 0.15 0.28 0.01 -0.14 -0.29 0.05 -0.09 -0.25 8 1 -0.19 0.25 -0.05 0.19 -0.25 0.05 0.13 -0.23 0.06 9 6 -0.01 0.00 -0.01 0.02 0.00 0.00 0.02 0.00 -0.02 10 1 0.00 0.00 -0.01 -0.06 0.01 -0.01 -0.07 0.01 -0.03 11 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.03 -0.01 -0.01 12 1 -0.14 -0.09 0.20 -0.09 -0.05 0.12 -0.14 -0.15 0.29 13 1 0.10 0.11 0.14 0.01 0.08 0.10 -0.07 0.26 0.28 14 1 -0.10 -0.12 -0.10 -0.08 -0.04 -0.10 -0.16 0.06 -0.28 15 6 0.02 0.03 0.01 0.02 0.00 -0.03 -0.01 0.00 0.00 16 1 -0.22 -0.21 -0.24 0.06 0.24 -0.13 0.02 -0.02 0.07 17 1 -0.29 0.06 0.06 -0.32 -0.30 0.13 0.11 0.03 -0.03 18 1 0.19 -0.15 0.03 -0.10 0.11 0.49 0.00 0.00 -0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 43 44 45 A A A Frequencies -- 1505.5522 1520.1036 2991.1183 Red. masses -- 1.0579 1.0624 1.0449 Frc consts -- 1.4128 1.4464 5.5078 IR Inten -- 9.7782 5.3771 30.1112 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 -0.06 -0.25 0.42 0.20 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.02 0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 3 1 0.04 0.38 -0.17 -0.12 0.05 -0.20 0.00 0.00 0.00 4 1 -0.11 0.08 0.22 0.25 -0.26 0.22 0.00 0.00 0.00 5 6 -0.02 -0.04 -0.01 -0.04 0.00 0.02 0.00 0.00 0.00 6 6 0.01 -0.01 -0.01 -0.01 0.03 0.01 0.00 0.00 0.00 7 1 0.00 0.08 0.17 -0.01 -0.11 -0.22 0.01 -0.02 0.01 8 1 -0.07 0.16 -0.04 0.09 -0.23 0.06 -0.01 -0.01 -0.04 9 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 11 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.05 12 1 0.07 0.05 -0.11 -0.01 -0.02 0.03 0.20 0.68 0.44 13 1 -0.04 -0.07 -0.08 -0.04 0.04 0.04 -0.09 -0.37 0.30 14 1 0.05 0.05 0.06 -0.02 0.04 -0.05 0.20 -0.07 -0.15 15 6 -0.02 -0.01 -0.03 -0.02 -0.01 0.02 0.00 0.00 0.00 16 1 0.29 0.30 0.30 0.02 -0.14 0.17 0.00 0.00 0.00 17 1 0.27 -0.24 -0.03 0.32 0.25 -0.12 0.00 0.00 0.00 18 1 -0.25 0.22 0.15 0.01 -0.02 -0.42 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.03 -0.02 -0.02 0.02 -0.02 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3024.8516 3030.9503 3056.7135 Red. masses -- 1.0580 1.0924 1.0349 Frc consts -- 5.7038 5.9129 5.6970 IR Inten -- 28.0812 18.1750 16.8395 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.08 -0.17 0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 3 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.20 0.08 0.12 4 1 0.01 0.02 0.00 0.00 0.00 0.00 0.17 0.18 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.06 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.30 0.53 -0.32 0.04 -0.07 0.04 -0.01 0.02 -0.01 8 1 0.08 0.15 0.69 -0.01 -0.02 -0.09 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 -0.01 -0.08 0.02 0.00 0.00 0.00 12 1 0.03 0.08 0.06 0.12 0.39 0.29 0.00 0.00 0.00 13 1 0.02 0.06 -0.06 0.14 0.61 -0.56 0.00 -0.01 0.01 14 1 0.00 0.00 0.00 -0.10 0.01 0.07 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.03 16 1 -0.01 0.01 0.01 0.01 0.00 0.00 0.40 -0.16 -0.23 17 1 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.13 0.14 0.55 18 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.35 -0.36 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3061.4546 3075.2181 3124.5888 Red. masses -- 1.0357 1.1038 1.0948 Frc consts -- 5.7191 6.1501 6.2976 IR Inten -- 11.3520 15.8414 21.8217 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.38 -0.21 -0.01 0.02 -0.01 0.00 0.00 0.00 2 6 0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.45 -0.17 -0.27 0.00 0.00 0.00 0.01 0.00 -0.01 4 1 -0.38 -0.40 0.00 0.00 0.00 0.00 0.01 0.01 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 -0.03 0.03 -0.08 0.00 0.00 0.00 7 1 -0.02 0.03 -0.02 0.31 -0.56 0.32 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.08 0.16 0.67 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 0.01 0.00 0.00 -0.06 -0.01 0.00 0.13 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.06 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.13 -0.07 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.17 -0.13 14 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.75 -0.24 -0.53 15 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.17 -0.07 -0.10 0.02 -0.01 -0.01 0.00 0.00 0.00 17 1 0.06 0.06 0.25 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 -0.16 -0.16 0.00 -0.01 -0.01 0.00 0.02 0.02 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 -- 3135.5305 3136.1423 3144.2818 Red. masses -- 1.1028 1.1023 1.1022 Frc consts -- 6.3882 6.3876 6.4200 IR Inten -- 12.2350 15.3346 25.7278 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 0.00 0.01 -0.06 0.04 0.00 -0.01 0.01 2 6 -0.04 -0.01 0.01 -0.07 -0.01 0.02 -0.03 -0.01 0.01 3 1 0.29 -0.12 -0.18 0.48 -0.19 -0.29 0.18 -0.07 -0.11 4 1 0.24 0.26 0.00 0.36 0.40 0.01 0.14 0.15 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.01 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 15 6 0.03 0.05 0.05 0.01 -0.03 -0.05 -0.08 -0.01 0.03 16 1 0.16 -0.05 -0.07 -0.33 0.13 0.17 0.60 -0.25 -0.33 17 1 -0.14 -0.14 -0.60 0.10 0.10 0.40 -0.03 -0.02 -0.07 18 1 -0.39 -0.40 0.01 0.08 0.08 -0.01 0.41 0.44 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3147.9531 3195.7202 3837.9010 Red. masses -- 1.1023 1.0887 1.0684 Frc consts -- 6.4359 6.5510 9.2723 IR Inten -- 14.4366 18.6341 35.2482 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 0.68 -0.40 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.02 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.26 0.08 0.16 -0.03 0.01 0.02 0.00 0.00 0.00 4 1 0.28 0.28 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 -0.01 0.02 -0.03 0.02 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.01 0.04 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 -0.08 -0.01 0.98 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.09 0.03 0.06 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.04 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 -0.72 -0.67 ------------------- - 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 -- 562.343831477.160571572.05047 X 0.99980 0.00637 0.01874 Y -0.00697 0.99944 0.03263 Z -0.01852 -0.03276 0.99929 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15402 0.05864 0.05510 Rotational constants (GHZ): 3.20932 1.22176 1.14802 Zero-point vibrational energy 478675.2 (Joules/Mol) 114.40611 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.07 102.09 124.18 208.28 318.25 (Kelvin) 328.16 370.58 387.20 406.67 443.07 516.32 540.85 596.87 662.52 701.49 830.80 1083.18 1270.72 1272.45 1346.76 1368.02 1405.30 1427.11 1461.12 1471.23 1566.11 1667.48 1702.88 1749.69 1808.73 1889.92 1910.12 2007.84 2008.46 2027.61 2044.06 2057.90 2123.67 2136.04 2142.69 2146.10 2149.11 2166.15 2187.09 4303.55 4352.08 4360.86 4397.92 4404.74 4424.55 4495.58 4511.32 4512.20 4523.91 4529.20 4597.92 5521.88 Zero-point correction= 0.182318 (Hartree/Particle) Thermal correction to Energy= 0.193298 Thermal correction to Enthalpy= 0.194242 Thermal correction to Gibbs Free Energy= 0.145634 Sum of electronic and zero-point Energies= -386.612999 Sum of electronic and thermal Energies= -386.602019 Sum of electronic and thermal Enthalpies= -386.601074 Sum of electronic and thermal Free Energies= -386.649682 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.296 39.033 102.304 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.659 Vibrational 119.519 33.072 32.079 Vibration 1 0.595 1.978 4.814 Vibration 2 0.598 1.968 4.127 Vibration 3 0.601 1.959 3.742 Vibration 4 0.616 1.908 2.740 Vibration 5 0.648 1.809 1.949 Vibration 6 0.651 1.798 1.894 Vibration 7 0.667 1.750 1.678 Vibration 8 0.674 1.730 1.602 Vibration 9 0.682 1.706 1.518 Vibration 10 0.698 1.659 1.373 Vibration 11 0.734 1.557 1.127 Vibration 12 0.747 1.521 1.056 Vibration 13 0.778 1.438 0.910 Vibration 14 0.818 1.338 0.765 Vibration 15 0.844 1.278 0.690 Vibration 16 0.934 1.080 0.490 Q Log10(Q) Ln(Q) Total Bot 0.103076D-66 -66.986844 -154.242907 Total V=0 0.746995D+17 16.873318 38.852249 Vib (Bot) 0.252981D-80 -80.596912 -185.581247 Vib (Bot) 1 0.412687D+01 0.615620 1.417518 Vib (Bot) 2 0.290628D+01 0.463337 1.066874 Vib (Bot) 3 0.238364D+01 0.377242 0.868631 Vib (Bot) 4 0.140282D+01 0.147002 0.338484 Vib (Bot) 5 0.893814D+00 -0.048753 -0.112258 Vib (Bot) 6 0.864253D+00 -0.063359 -0.145890 Vib (Bot) 7 0.754993D+00 -0.122057 -0.281047 Vib (Bot) 8 0.718449D+00 -0.143604 -0.330661 Vib (Bot) 9 0.679250D+00 -0.167971 -0.386767 Vib (Bot) 10 0.614763D+00 -0.211292 -0.486518 Vib (Bot) 11 0.511144D+00 -0.291457 -0.671104 Vib (Bot) 12 0.482357D+00 -0.316632 -0.729071 Vib (Bot) 13 0.424928D+00 -0.371685 -0.855836 Vib (Bot) 14 0.369232D+00 -0.432700 -0.996329 Vib (Bot) 15 0.340797D+00 -0.467505 -1.076469 Vib (Bot) 16 0.264574D+00 -0.577452 -1.329633 Vib (V=0) 0.183337D+04 3.263250 7.513910 Vib (V=0) 1 0.465705D+01 0.668110 1.538381 Vib (V=0) 2 0.344898D+01 0.537690 1.238078 Vib (V=0) 3 0.293552D+01 0.467685 1.076885 Vib (V=0) 4 0.198926D+01 0.298692 0.687764 Vib (V=0) 5 0.152416D+01 0.183030 0.421443 Vib (V=0) 6 0.149847D+01 0.175647 0.404441 Vib (V=0) 7 0.140555D+01 0.147845 0.340426 Vib (V=0) 8 0.137531D+01 0.138401 0.318680 Vib (V=0) 9 0.134343D+01 0.128216 0.295229 Vib (V=0) 10 0.129242D+01 0.111405 0.256519 Vib (V=0) 11 0.121503D+01 0.084587 0.194769 Vib (V=0) 12 0.119474D+01 0.077275 0.177931 Vib (V=0) 13 0.115617D+01 0.063023 0.145116 Vib (V=0) 14 0.112156D+01 0.049821 0.114718 Vib (V=0) 15 0.110510D+01 0.043400 0.099933 Vib (V=0) 16 0.106568D+01 0.027629 0.063618 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.409067D+06 5.611794 12.921634 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001295 0.000001245 0.000000135 2 6 0.000003726 0.000000699 -0.000001549 3 1 0.000001465 -0.000001517 -0.000002064 4 1 -0.000002086 -0.000001145 0.000001111 5 6 0.000000978 0.000000148 0.000000677 6 6 -0.000000527 -0.000002656 0.000003514 7 1 -0.000000357 0.000000719 -0.000001763 8 1 0.000000945 0.000000046 0.000001692 9 6 0.000006738 0.000003922 -0.000007222 10 1 -0.000002176 -0.000001865 -0.000001618 11 6 -0.000003189 -0.000001368 -0.000000501 12 1 0.000001001 0.000001228 0.000000638 13 1 -0.000000218 -0.000001501 0.000001582 14 1 0.000002640 -0.000001228 -0.000000718 15 6 -0.000001197 0.000003942 -0.000003001 16 1 0.000000991 0.000000118 -0.000000885 17 1 -0.000000273 0.000000840 0.000002218 18 1 -0.000002149 -0.000001206 0.000000789 19 8 -0.000009639 0.000009870 0.000003247 20 8 0.000001016 -0.000014927 -0.000004138 21 1 0.000003606 0.000004635 0.000007854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014927 RMS 0.000003553 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011768 RMS 0.000002349 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 --- 0.00015 0.00137 0.00254 0.00341 0.00400 Eigenvalues --- 0.00545 0.00817 0.01488 0.04037 0.04161 Eigenvalues --- 0.04425 0.04493 0.04566 0.04600 0.04720 Eigenvalues --- 0.05580 0.05732 0.06674 0.06996 0.07744 Eigenvalues --- 0.10665 0.11540 0.11963 0.12189 0.12540 Eigenvalues --- 0.13099 0.13458 0.13718 0.14010 0.14418 Eigenvalues --- 0.14865 0.17554 0.18217 0.18437 0.18776 Eigenvalues --- 0.20059 0.25138 0.27091 0.28902 0.30913 Eigenvalues --- 0.31189 0.31950 0.32310 0.32940 0.33792 Eigenvalues --- 0.33963 0.34148 0.34231 0.34371 0.34486 Eigenvalues --- 0.34633 0.34859 0.34981 0.35298 0.36155 Eigenvalues --- 0.44856 0.52809 Angle between quadratic step and forces= 79.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005780 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 R2 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R3 2.05896 0.00000 0.00000 -0.00001 -0.00001 2.05896 R4 2.87551 0.00000 0.00000 -0.00001 -0.00001 2.87550 R5 2.92241 0.00000 0.00000 0.00000 0.00000 2.92241 R6 2.87525 0.00000 0.00000 0.00001 0.00001 2.87527 R7 2.71710 -0.00001 0.00000 -0.00002 -0.00002 2.71708 R8 2.06670 0.00000 0.00000 -0.00001 -0.00001 2.06669 R9 2.06761 0.00000 0.00000 0.00000 0.00000 2.06760 R10 2.80896 -0.00001 0.00000 -0.00002 -0.00002 2.80894 R11 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R12 2.80564 0.00000 0.00000 0.00000 0.00000 2.80563 R13 2.07395 0.00000 0.00000 0.00000 0.00000 2.07395 R14 2.07096 0.00000 0.00000 -0.00001 -0.00001 2.07095 R15 2.05733 0.00000 0.00000 -0.00001 -0.00001 2.05733 R16 2.05832 0.00000 0.00000 0.00000 0.00000 2.05832 R17 2.05972 0.00000 0.00000 -0.00001 -0.00001 2.05971 R18 2.05829 0.00000 0.00000 -0.00001 -0.00001 2.05828 R19 2.69303 0.00001 0.00000 0.00003 0.00003 2.69306 R20 1.81733 -0.00001 0.00000 -0.00002 -0.00002 1.81732 A1 1.89581 0.00000 0.00000 -0.00001 -0.00001 1.89580 A2 1.89549 0.00000 0.00000 0.00001 0.00001 1.89549 A3 1.93506 0.00000 0.00000 0.00000 0.00000 1.93506 A4 1.89579 0.00000 0.00000 0.00000 0.00000 1.89579 A5 1.92062 0.00000 0.00000 -0.00001 -0.00001 1.92061 A6 1.92033 0.00000 0.00000 0.00001 0.00001 1.92034 A7 1.95444 0.00000 0.00000 0.00001 0.00001 1.95445 A8 1.94132 0.00000 0.00000 0.00000 0.00000 1.94133 A9 1.92544 0.00000 0.00000 -0.00001 -0.00001 1.92543 A10 1.94339 0.00000 0.00000 0.00000 0.00000 1.94339 A11 1.91046 0.00000 0.00000 -0.00001 -0.00001 1.91045 A12 1.78127 0.00000 0.00000 0.00001 0.00001 1.78129 A13 1.86828 0.00000 0.00000 0.00001 0.00001 1.86829 A14 1.86992 0.00000 0.00000 -0.00001 -0.00001 1.86990 A15 2.00473 0.00000 0.00000 -0.00001 -0.00001 2.00472 A16 1.87807 0.00000 0.00000 -0.00001 -0.00001 1.87807 A17 1.91925 0.00000 0.00000 0.00001 0.00001 1.91926 A18 1.91873 0.00000 0.00000 0.00001 0.00001 1.91874 A19 2.07375 0.00000 0.00000 0.00000 0.00000 2.07374 A20 2.12326 0.00001 0.00000 0.00004 0.00004 2.12330 A21 2.08601 0.00000 0.00000 -0.00004 -0.00004 2.08597 A22 1.94476 0.00000 0.00000 0.00001 0.00001 1.94477 A23 1.94833 0.00000 0.00000 0.00000 0.00000 1.94833 A24 1.95651 0.00000 0.00000 -0.00002 -0.00002 1.95649 A25 1.84669 0.00000 0.00000 0.00001 0.00001 1.84670 A26 1.87789 0.00000 0.00000 0.00000 0.00000 1.87789 A27 1.88450 0.00000 0.00000 0.00001 0.00001 1.88451 A28 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A29 1.93524 0.00000 0.00000 0.00001 0.00001 1.93524 A30 1.92557 0.00000 0.00000 0.00000 0.00000 1.92557 A31 1.89687 0.00000 0.00000 0.00000 0.00000 1.89687 A32 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A33 1.89680 0.00000 0.00000 0.00001 0.00001 1.89681 A34 1.92129 0.00000 0.00000 0.00000 0.00000 1.92128 A35 1.76794 0.00001 0.00000 0.00001 0.00001 1.76795 D1 0.99372 0.00000 0.00000 0.00003 0.00003 0.99375 D2 -3.10244 0.00000 0.00000 0.00004 0.00004 -3.10241 D3 -1.13876 0.00000 0.00000 0.00005 0.00005 -1.13871 D4 -1.10400 0.00000 0.00000 0.00005 0.00005 -1.10395 D5 1.08302 0.00000 0.00000 0.00005 0.00005 1.08308 D6 3.04671 0.00000 0.00000 0.00007 0.00007 3.04678 D7 3.09084 0.00000 0.00000 0.00005 0.00005 3.09089 D8 -1.00532 0.00000 0.00000 0.00005 0.00005 -1.00526 D9 0.95837 0.00000 0.00000 0.00007 0.00007 0.95844 D10 -1.02481 0.00000 0.00000 0.00003 0.00003 -1.02478 D11 -3.03524 0.00000 0.00000 0.00004 0.00004 -3.03519 D12 1.11129 0.00000 0.00000 0.00005 0.00005 1.11134 D13 3.07249 0.00000 0.00000 0.00003 0.00003 3.07252 D14 1.06207 0.00000 0.00000 0.00004 0.00004 1.06210 D15 -1.07459 0.00000 0.00000 0.00004 0.00004 -1.07455 D16 1.11619 0.00000 0.00000 0.00002 0.00002 1.11621 D17 -0.89423 0.00000 0.00000 0.00003 0.00003 -0.89421 D18 -3.03089 0.00000 0.00000 0.00003 0.00003 -3.03086 D19 -1.06470 0.00000 0.00000 0.00005 0.00005 -1.06465 D20 3.12470 0.00000 0.00000 0.00005 0.00005 3.12475 D21 1.02236 0.00000 0.00000 0.00004 0.00004 1.02240 D22 1.12848 0.00000 0.00000 0.00006 0.00006 1.12854 D23 -0.96531 0.00000 0.00000 0.00006 0.00006 -0.96524 D24 -3.06764 0.00000 0.00000 0.00005 0.00005 -3.06759 D25 -3.11793 0.00000 0.00000 0.00005 0.00005 -3.11788 D26 1.07146 0.00000 0.00000 0.00006 0.00006 1.07152 D27 -1.03087 0.00000 0.00000 0.00004 0.00004 -1.03083 D28 1.02249 0.00000 0.00000 0.00006 0.00006 1.02255 D29 -1.13568 0.00000 0.00000 0.00006 0.00006 -1.13562 D30 3.08707 0.00000 0.00000 0.00006 0.00006 3.08714 D31 -1.33207 0.00000 0.00000 -0.00027 -0.00027 -1.33234 D32 1.82944 0.00000 0.00000 0.00001 0.00001 1.82946 D33 0.77629 0.00000 0.00000 -0.00025 -0.00025 0.77604 D34 -2.34537 0.00000 0.00000 0.00003 0.00003 -2.34534 D35 2.84100 0.00000 0.00000 -0.00025 -0.00025 2.84075 D36 -0.28067 0.00000 0.00000 0.00003 0.00003 -0.28064 D37 1.12941 0.00000 0.00000 0.00002 0.00002 1.12943 D38 -0.93116 0.00000 0.00000 0.00001 0.00001 -0.93115 D39 -3.04800 0.00000 0.00000 0.00001 0.00001 -3.04798 D40 -1.99212 0.00000 0.00000 0.00031 0.00031 -1.99181 D41 2.23050 0.00000 0.00000 0.00029 0.00029 2.23079 D42 0.11366 0.00000 0.00000 0.00030 0.00030 0.11396 D43 1.90468 0.00000 0.00000 0.00002 0.00002 1.90470 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000328 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.587845D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5217 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5465 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5215 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4378 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0936 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4864 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0815 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4847 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0975 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0959 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0892 -DE/DX = 0.0 ! ! R17 R(15,17) 1.09 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4251 -DE/DX = 0.0 ! ! R20 R(20,21) 0.9617 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6217 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6034 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8707 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6209 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.0436 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0266 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.9814 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.2297 -DE/DX = 0.0 ! ! A9 A(2,5,19) 110.3196 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.3483 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.4615 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.0595 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.0446 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.1384 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.8625 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.6056 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.9648 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.9352 -DE/DX = 0.0 ! ! A19 A(6,9,10) 118.8169 -DE/DX = 0.0 ! ! A20 A(6,9,11) 121.6539 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.5194 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.4265 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.6312 -DE/DX = 0.0 ! ! A24 A(9,11,14) 112.0998 -DE/DX = 0.0 ! ! A25 A(12,11,13) 105.8076 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.595 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.9739 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.5698 -DE/DX = 0.0 ! ! A29 A(5,15,17) 110.8809 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.3273 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.6828 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.6506 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.6787 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.0817 -DE/DX = 0.0 ! ! A35 A(19,20,21) 101.2953 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.9358 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -177.757 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -65.2459 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -63.2547 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.0525 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 174.5636 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.0923 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.6005 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.9106 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -58.7175 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -173.9062 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 63.6723 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 176.0406 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 60.8519 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -61.5696 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 63.9529 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -51.2358 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -173.6573 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -61.0027 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 179.0319 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 58.5771 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 64.6574 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -55.3081 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.7628 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -178.6442 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 61.3903 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -59.0644 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 58.5845 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -65.0698 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 176.8763 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -76.3222 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 104.8195 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 44.4783 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -134.38 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 162.7772 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) -16.0811 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 64.7104 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -53.3514 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -174.6373 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -114.1401 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 127.7981 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 6.5122 -DE/DX = 0.0 ! ! 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IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 6 days 3 hours 55 minutes 18.9 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Jul 6 21:02:56 2018.