Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8699940/Gau-29906.inp" -scrdir="/scratch/8699940/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 29911. 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 24-Jan-2018 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=2-mp-avtz-15-ts08.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -0.83364 -0.24107 1.57208 1 -0.89133 -1.27702 1.9259 1 0.09061 0.20535 1.9438 1 -1.67275 0.31885 1.99907 6 -0.91224 -0.2062 0.04222 6 0.29113 -0.93968 -0.65153 1 -0.01389 -1.14986 -1.68235 1 0.42759 -1.90572 -0.14253 6 1.59352 -0.15762 -0.6602 1 1.06953 1.09699 -0.3461 1 1.9863 0.04476 -1.66043 6 2.65666 -0.47439 0.36543 1 3.09707 -1.46667 0.17281 1 3.47461 0.25446 0.33645 1 2.25357 -0.49413 1.38428 6 -2.24354 -0.77315 -0.4546 1 -2.3433 -0.63854 -1.53688 1 -2.30213 -1.84428 -0.23116 1 -3.08334 -0.27071 0.03657 8 -0.91526 1.15247 -0.45241 8 0.23978 1.83242 0.01743 Add virtual bond connecting atoms O21 and H10 Dist= 2.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0916 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0954 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5323 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5708 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5299 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.4459 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0954 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1004 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5192 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0935 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5108 calculate D2E/DX2 analytically ! ! R13 R(10,21) 1.1668 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1026 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0959 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0959 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0952 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0958 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.095 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.4203 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7296 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.476 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.9413 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.8664 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.9689 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.7711 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.0188 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 111.1271 calculate D2E/DX2 analytically ! ! A9 A(1,5,20) 111.2865 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 110.4983 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 106.8155 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 103.6101 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.9714 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.496 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.7659 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.5401 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.3988 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.3809 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 114.1075 calculate D2E/DX2 analytically ! ! A20 A(6,9,12) 119.4367 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 114.0166 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 110.5592 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.5805 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 112.0918 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.2041 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.0452 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 108.1252 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 110.771 calculate D2E/DX2 analytically ! ! A29 A(5,16,18) 110.0332 calculate D2E/DX2 analytically ! ! A30 A(5,16,19) 110.5902 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 108.4692 calculate D2E/DX2 analytically ! ! A32 A(17,16,19) 108.4834 calculate D2E/DX2 analytically ! ! A33 A(18,16,19) 108.425 calculate D2E/DX2 analytically ! ! A34 A(5,20,21) 109.5723 calculate D2E/DX2 analytically ! ! A35 A(10,21,20) 99.992 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -63.0759 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,16) 61.8183 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,20) 176.7345 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 57.9005 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,16) -177.2053 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,20) -62.2891 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 177.6721 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,16) -57.4337 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,20) 57.4825 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 161.6179 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 46.3672 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -76.8328 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) 36.3831 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) -78.8676 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 157.9325 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) -75.6674 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 169.0819 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) 45.8819 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 173.3654 calculate D2E/DX2 analytically ! ! D20 D(1,5,16,18) -66.7051 calculate D2E/DX2 analytically ! ! D21 D(1,5,16,19) 53.0543 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) -60.3349 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) 59.5947 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) 179.354 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 53.7622 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 173.6917 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -66.549 calculate D2E/DX2 analytically ! ! D28 D(1,5,20,21) 56.6439 calculate D2E/DX2 analytically ! ! D29 D(6,5,20,21) -67.1465 calculate D2E/DX2 analytically ! ! D30 D(16,5,20,21) 176.138 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,11) -120.5794 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,12) 99.5573 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) -0.3634 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,12) -140.2267 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 117.7794 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,12) -22.0839 calculate D2E/DX2 analytically ! ! D37 D(6,9,12,13) 68.9827 calculate D2E/DX2 analytically ! ! D38 D(6,9,12,14) -171.8042 calculate D2E/DX2 analytically ! ! D39 D(6,9,12,15) -50.3648 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -70.9148 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 48.2983 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 169.7377 calculate D2E/DX2 analytically ! ! D43 D(5,20,21,10) 54.0107 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833639 -0.241066 1.572077 2 1 0 -0.891332 -1.277018 1.925901 3 1 0 0.090608 0.205346 1.943795 4 1 0 -1.672750 0.318848 1.999074 5 6 0 -0.912244 -0.206203 0.042218 6 6 0 0.291133 -0.939679 -0.651528 7 1 0 -0.013894 -1.149860 -1.682346 8 1 0 0.427592 -1.905724 -0.142531 9 6 0 1.593517 -0.157617 -0.660202 10 1 0 1.069533 1.096987 -0.346100 11 1 0 1.986303 0.044763 -1.660425 12 6 0 2.656661 -0.474385 0.365428 13 1 0 3.097070 -1.466672 0.172808 14 1 0 3.474611 0.254460 0.336449 15 1 0 2.253567 -0.494133 1.384283 16 6 0 -2.243536 -0.773148 -0.454604 17 1 0 -2.343295 -0.638535 -1.536876 18 1 0 -2.302134 -1.844282 -0.231164 19 1 0 -3.083338 -0.270708 0.036574 20 8 0 -0.915262 1.152471 -0.452405 21 8 0 0.239776 1.832417 0.017432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096228 0.000000 3 H 1.091646 1.778181 0.000000 4 H 1.095417 1.778414 1.767872 0.000000 5 C 1.532274 2.166874 2.188854 2.164101 0.000000 6 C 2.587971 2.855724 2.843764 3.530781 1.570792 7 H 3.476947 3.715577 3.872519 4.296715 2.161398 8 H 2.702160 2.532438 2.987128 3.734519 2.172018 9 C 3.298654 3.757055 3.028412 4.238781 2.602805 10 H 3.015270 3.826602 2.645172 3.691268 2.403442 11 H 4.299167 4.784310 4.075518 5.182251 3.370987 12 C 3.700356 3.958226 3.088350 4.694871 3.593532 13 H 4.348625 4.360809 3.869219 5.410593 4.204811 14 H 4.509251 4.892161 3.746658 5.409602 4.420778 15 H 3.103248 3.285825 2.341093 4.056460 3.450565 16 C 2.525541 2.783729 3.486832 2.745685 1.529901 17 H 3.478884 3.808764 4.330253 3.724131 2.174478 18 H 2.824616 2.639144 3.828399 3.170050 2.165603 19 H 2.723930 3.063839 3.733370 2.487718 2.172059 20 O 2.459092 3.399901 2.765971 2.697863 1.445910 21 O 2.805080 3.819718 2.525962 3.142539 2.341738 6 7 8 9 10 6 C 0.000000 7 H 1.095355 0.000000 8 H 1.100428 1.771234 0.000000 9 C 1.519178 2.147812 2.164080 0.000000 10 H 2.201636 2.829786 3.077304 1.395439 0.000000 11 H 2.204677 2.329891 2.921982 1.093474 1.917053 12 C 2.616567 3.432420 2.697314 1.510806 2.344026 13 H 2.971621 3.635940 2.723659 2.160602 3.309459 14 H 3.540706 4.268175 3.765653 2.168325 2.638205 15 H 2.862549 3.869828 2.767297 2.174587 2.632076 16 C 2.547756 2.573046 2.918055 3.891545 3.805996 17 H 2.795486 2.389294 3.350788 4.061813 4.009661 18 H 2.778497 2.797176 2.731856 4.266733 4.475758 19 H 3.508285 3.626166 3.877110 4.729827 4.389005 20 O 2.423248 2.761512 3.354376 2.837866 1.988414 21 O 2.852133 3.442030 3.746273 2.500408 1.166837 11 12 13 14 15 11 H 0.000000 12 C 2.196127 0.000000 13 H 2.622781 1.102586 0.000000 14 H 2.499308 1.095946 1.769636 0.000000 15 H 3.103560 1.095874 1.767767 1.774626 0.000000 16 C 4.473759 4.977313 5.421872 5.863356 4.866548 17 H 4.384926 5.352127 5.762500 6.176959 5.448409 18 H 4.899181 5.179014 5.427448 6.172332 5.018663 19 H 5.355426 5.753018 6.296533 6.585774 5.508974 20 O 3.332478 4.009257 4.832143 4.549692 4.015745 21 O 3.010194 3.359132 4.367180 3.613292 3.366968 16 17 18 19 20 16 C 0.000000 17 H 1.095164 0.000000 18 H 1.095759 1.777752 0.000000 19 H 1.094975 1.777275 1.777104 0.000000 20 O 2.339300 2.534375 3.309515 2.639146 0.000000 21 O 3.630238 3.897914 4.476742 3.932758 1.420277 21 21 O 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 6 0 -0.833639 -0.241066 1.572077 2 1 0 -0.891332 -1.277018 1.925901 3 1 0 0.090608 0.205346 1.943795 4 1 0 -1.672750 0.318848 1.999074 5 6 0 -0.912244 -0.206203 0.042218 6 6 0 0.291133 -0.939679 -0.651528 7 1 0 -0.013894 -1.149860 -1.682346 8 1 0 0.427592 -1.905724 -0.142531 9 6 0 1.593517 -0.157617 -0.660202 10 1 0 1.069533 1.096987 -0.346100 11 1 0 1.986303 0.044763 -1.660425 12 6 0 2.656661 -0.474385 0.365428 13 1 0 3.097070 -1.466672 0.172808 14 1 0 3.474611 0.254460 0.336449 15 1 0 2.253567 -0.494133 1.384283 16 6 0 -2.243536 -0.773148 -0.454604 17 1 0 -2.343295 -0.638535 -1.536876 18 1 0 -2.302134 -1.844282 -0.231164 19 1 0 -3.083338 -0.270708 0.036574 20 8 0 -0.915262 1.152471 -0.452405 21 8 0 0.239776 1.832417 0.017432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8073411 1.5096793 1.3424983 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 420.4534155896 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 420.4395590778 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.37D-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) = -386.778566016 A.U. after 18 cycles NFock= 18 Conv=0.46D-08 -V/T= 2.0069 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 0.11383121D+03 **** Warning!!: The largest beta MO coefficient is 0.11732302D+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 nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 6.25D-14 1.52D-09 XBig12= 1.64D-01 9.09D-02. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 6.13D-03 1.57D-02. 60 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 1.95D-04 2.40D-03. 60 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 3.11D-06 2.38D-04. 60 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 4.51D-08 1.77D-05. 60 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 6.84D-10 3.03D-06. 60 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 7.91D-12 2.45D-07. 46 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 8.23D-14 1.86D-08. 16 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 4.48D-15 4.58D-09. 8 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 2.15D-15 3.72D-09. 8 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 4.73D-15 3.74D-09. 8 vectors produced by pass 11 Test12= 6.25D-14 1.52D-09 XBig12= 8.07D-15 5.83D-09. 8 vectors produced by pass 12 Test12= 6.25D-14 1.52D-09 XBig12= 1.45D-14 6.37D-09. 2 vectors produced by pass 13 Test12= 6.25D-14 1.52D-09 XBig12= 1.02D-15 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 516 with 66 vectors. 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 -- -19.30758 -19.29681 -10.36015 -10.31685 -10.30103 Alpha occ. eigenvalues -- -10.29278 -10.28497 -10.27950 -1.21784 -0.99089 Alpha occ. eigenvalues -- -0.91677 -0.85983 -0.80071 -0.79405 -0.69976 Alpha occ. eigenvalues -- -0.67373 -0.58710 -0.57384 -0.56621 -0.54105 Alpha occ. eigenvalues -- -0.52008 -0.51012 -0.50202 -0.48364 -0.47869 Alpha occ. eigenvalues -- -0.46297 -0.45871 -0.44888 -0.42761 -0.41675 Alpha occ. eigenvalues -- -0.40726 -0.34385 -0.29413 Alpha virt. eigenvalues -- 0.02686 0.03368 0.03638 0.04141 0.05013 Alpha virt. eigenvalues -- 0.05428 0.05520 0.05991 0.06529 0.07505 Alpha virt. eigenvalues -- 0.07818 0.08337 0.08813 0.09992 0.10809 Alpha virt. eigenvalues -- 0.10898 0.11705 0.12033 0.12425 0.12591 Alpha virt. eigenvalues -- 0.12798 0.13259 0.13401 0.14219 0.14380 Alpha virt. eigenvalues -- 0.14700 0.14799 0.15520 0.16114 0.16403 Alpha virt. eigenvalues -- 0.17049 0.17346 0.18130 0.18606 0.19168 Alpha virt. eigenvalues -- 0.20021 0.20388 0.21155 0.21547 0.22544 Alpha virt. eigenvalues -- 0.22965 0.23340 0.24093 0.24286 0.24542 Alpha virt. eigenvalues -- 0.24871 0.26212 0.26441 0.26933 0.27231 Alpha virt. eigenvalues -- 0.27544 0.28446 0.28750 0.29650 0.29960 Alpha virt. eigenvalues -- 0.30204 0.31034 0.31695 0.32214 0.32683 Alpha virt. eigenvalues -- 0.32914 0.33137 0.33722 0.34409 0.34834 Alpha virt. eigenvalues -- 0.34876 0.35209 0.36130 0.36786 0.37065 Alpha virt. eigenvalues -- 0.37209 0.38200 0.38657 0.38909 0.39166 Alpha virt. eigenvalues -- 0.39445 0.39803 0.40312 0.40508 0.41106 Alpha virt. eigenvalues -- 0.41361 0.41864 0.42328 0.42636 0.42905 Alpha virt. eigenvalues -- 0.43964 0.44677 0.44718 0.45134 0.45516 Alpha virt. eigenvalues -- 0.46260 0.46749 0.47452 0.47868 0.48070 Alpha virt. eigenvalues -- 0.48281 0.49092 0.49558 0.50724 0.51082 Alpha virt. eigenvalues -- 0.51247 0.51968 0.52800 0.53121 0.53616 Alpha virt. eigenvalues -- 0.54068 0.54259 0.55029 0.55247 0.55825 Alpha virt. eigenvalues -- 0.56564 0.57036 0.57648 0.57936 0.58973 Alpha virt. eigenvalues -- 0.59583 0.60091 0.60381 0.60495 0.61547 Alpha virt. eigenvalues -- 0.62296 0.62691 0.63157 0.63460 0.64214 Alpha virt. eigenvalues -- 0.64582 0.65330 0.65620 0.67115 0.67485 Alpha virt. eigenvalues -- 0.68245 0.68447 0.70351 0.71419 0.72004 Alpha virt. eigenvalues -- 0.72341 0.73477 0.74152 0.75799 0.76511 Alpha virt. eigenvalues -- 0.76815 0.77115 0.77462 0.78049 0.78350 Alpha virt. eigenvalues -- 0.79360 0.79581 0.79990 0.81004 0.81460 Alpha virt. eigenvalues -- 0.82015 0.82396 0.83705 0.83952 0.84496 Alpha virt. eigenvalues -- 0.84864 0.85319 0.86065 0.87385 0.87626 Alpha virt. eigenvalues -- 0.88195 0.89127 0.90006 0.91185 0.91582 Alpha virt. eigenvalues -- 0.91975 0.92290 0.92884 0.93129 0.93554 Alpha virt. eigenvalues -- 0.94694 0.95309 0.95724 0.96332 0.96641 Alpha virt. eigenvalues -- 0.97415 0.97634 0.98121 0.98804 0.99543 Alpha virt. eigenvalues -- 1.00156 1.01283 1.01334 1.02779 1.03306 Alpha virt. eigenvalues -- 1.04050 1.05225 1.05571 1.06292 1.07707 Alpha virt. eigenvalues -- 1.08038 1.08755 1.09187 1.09476 1.10397 Alpha virt. eigenvalues -- 1.10647 1.10979 1.11693 1.12045 1.12557 Alpha virt. eigenvalues -- 1.13184 1.14570 1.14693 1.15306 1.16333 Alpha virt. eigenvalues -- 1.17174 1.17644 1.18870 1.19174 1.20003 Alpha virt. eigenvalues -- 1.20732 1.20978 1.22626 1.23368 1.23650 Alpha virt. eigenvalues -- 1.24007 1.25025 1.25299 1.26350 1.27501 Alpha virt. eigenvalues -- 1.28135 1.29582 1.31002 1.31326 1.31937 Alpha virt. eigenvalues -- 1.32396 1.33027 1.33933 1.34901 1.35917 Alpha virt. eigenvalues -- 1.36483 1.37087 1.38235 1.39016 1.39416 Alpha virt. eigenvalues -- 1.39921 1.40637 1.41265 1.42139 1.42483 Alpha virt. eigenvalues -- 1.43538 1.45003 1.46088 1.46923 1.47406 Alpha virt. eigenvalues -- 1.47966 1.49043 1.49552 1.49840 1.50621 Alpha virt. eigenvalues -- 1.51368 1.52376 1.52788 1.54218 1.54497 Alpha virt. eigenvalues -- 1.55878 1.56342 1.56405 1.57242 1.57513 Alpha virt. eigenvalues -- 1.58117 1.58424 1.60248 1.60547 1.61416 Alpha virt. eigenvalues -- 1.61940 1.62477 1.62813 1.63476 1.63753 Alpha virt. eigenvalues -- 1.64775 1.65188 1.66515 1.66644 1.66865 Alpha virt. eigenvalues -- 1.68339 1.69279 1.70058 1.70499 1.71114 Alpha virt. eigenvalues -- 1.71772 1.72723 1.73360 1.73826 1.75087 Alpha virt. eigenvalues -- 1.75381 1.76512 1.77141 1.78423 1.78747 Alpha virt. eigenvalues -- 1.79084 1.79630 1.80265 1.80703 1.81881 Alpha virt. eigenvalues -- 1.82590 1.83638 1.85316 1.85424 1.86395 Alpha virt. eigenvalues -- 1.88104 1.88207 1.89417 1.91096 1.91354 Alpha virt. eigenvalues -- 1.91976 1.93479 1.94703 1.95773 1.96819 Alpha virt. eigenvalues -- 1.97257 1.97628 1.98387 1.99049 2.00734 Alpha virt. eigenvalues -- 2.01497 2.02389 2.04098 2.04585 2.06171 Alpha virt. eigenvalues -- 2.06479 2.07742 2.09049 2.10158 2.10841 Alpha virt. eigenvalues -- 2.11668 2.13182 2.13817 2.14170 2.15308 Alpha virt. eigenvalues -- 2.16029 2.16305 2.18103 2.19920 2.20592 Alpha virt. eigenvalues -- 2.21344 2.22544 2.23729 2.24126 2.25912 Alpha virt. eigenvalues -- 2.26685 2.29258 2.29434 2.29943 2.31537 Alpha virt. eigenvalues -- 2.33094 2.33697 2.34672 2.35751 2.37289 Alpha virt. eigenvalues -- 2.38160 2.39635 2.40666 2.41781 2.43948 Alpha virt. eigenvalues -- 2.45471 2.46385 2.47907 2.48895 2.50348 Alpha virt. eigenvalues -- 2.54051 2.59293 2.60395 2.61188 2.62228 Alpha virt. eigenvalues -- 2.64109 2.67228 2.68442 2.71769 2.72506 Alpha virt. eigenvalues -- 2.75990 2.77351 2.78378 2.82624 2.85479 Alpha virt. eigenvalues -- 2.88046 2.91430 2.93338 2.94600 2.96216 Alpha virt. eigenvalues -- 2.99722 3.01040 3.03075 3.05879 3.09082 Alpha virt. eigenvalues -- 3.11975 3.13362 3.14926 3.17299 3.20591 Alpha virt. eigenvalues -- 3.22873 3.24277 3.25526 3.25922 3.27031 Alpha virt. eigenvalues -- 3.28865 3.32010 3.32897 3.34386 3.35483 Alpha virt. eigenvalues -- 3.36680 3.38540 3.40628 3.40920 3.41437 Alpha virt. eigenvalues -- 3.43363 3.44448 3.45782 3.46054 3.48525 Alpha virt. eigenvalues -- 3.49098 3.49811 3.50276 3.51367 3.52562 Alpha virt. eigenvalues -- 3.54058 3.54925 3.56295 3.56442 3.57629 Alpha virt. eigenvalues -- 3.58331 3.59406 3.60059 3.61209 3.62542 Alpha virt. eigenvalues -- 3.62715 3.64352 3.64965 3.66109 3.67159 Alpha virt. eigenvalues -- 3.68379 3.69541 3.70788 3.71408 3.71503 Alpha virt. eigenvalues -- 3.73433 3.75129 3.75330 3.76699 3.77497 Alpha virt. eigenvalues -- 3.78658 3.80423 3.81166 3.81970 3.82949 Alpha virt. eigenvalues -- 3.84231 3.85354 3.86008 3.89209 3.90159 Alpha virt. eigenvalues -- 3.91770 3.92365 3.93315 3.93899 3.94854 Alpha virt. eigenvalues -- 3.96129 3.97192 3.97869 3.99342 3.99744 Alpha virt. eigenvalues -- 4.00958 4.02258 4.03260 4.05036 4.06754 Alpha virt. eigenvalues -- 4.07325 4.08159 4.09210 4.10890 4.11766 Alpha virt. eigenvalues -- 4.13138 4.14319 4.15372 4.15827 4.17156 Alpha virt. eigenvalues -- 4.18708 4.20784 4.22219 4.23143 4.24459 Alpha virt. eigenvalues -- 4.25029 4.26778 4.29799 4.31051 4.32546 Alpha virt. eigenvalues -- 4.33012 4.34214 4.36210 4.36456 4.40112 Alpha virt. eigenvalues -- 4.41237 4.42764 4.44209 4.46743 4.47719 Alpha virt. eigenvalues -- 4.48130 4.51537 4.53665 4.54930 4.55023 Alpha virt. eigenvalues -- 4.55562 4.56932 4.59379 4.60401 4.60488 Alpha virt. eigenvalues -- 4.62566 4.63916 4.64159 4.65427 4.66162 Alpha virt. eigenvalues -- 4.67400 4.68383 4.70822 4.71544 4.73469 Alpha virt. eigenvalues -- 4.74931 4.76945 4.78040 4.80447 4.82471 Alpha virt. eigenvalues -- 4.83990 4.86886 4.87381 4.89084 4.90616 Alpha virt. eigenvalues -- 4.91848 4.92320 4.95495 4.95755 4.96986 Alpha virt. eigenvalues -- 4.97885 4.99277 5.00634 5.01019 5.03126 Alpha virt. eigenvalues -- 5.04267 5.05733 5.07564 5.09969 5.11110 Alpha virt. eigenvalues -- 5.11670 5.13025 5.14458 5.15244 5.17383 Alpha virt. eigenvalues -- 5.17828 5.19494 5.22814 5.23974 5.25077 Alpha virt. eigenvalues -- 5.25884 5.28279 5.29861 5.30700 5.31443 Alpha virt. eigenvalues -- 5.33418 5.34665 5.36454 5.37615 5.39806 Alpha virt. eigenvalues -- 5.42136 5.43610 5.44692 5.46811 5.49540 Alpha virt. eigenvalues -- 5.50290 5.52642 5.54414 5.56964 5.58800 Alpha virt. eigenvalues -- 5.62001 5.62761 5.65518 5.68713 5.73113 Alpha virt. eigenvalues -- 5.76832 5.78256 5.80958 5.81310 5.83435 Alpha virt. eigenvalues -- 5.85757 5.89515 5.91040 5.93937 5.96596 Alpha virt. eigenvalues -- 5.98622 6.00211 6.03658 6.05424 6.07053 Alpha virt. eigenvalues -- 6.10764 6.14923 6.27942 6.34948 6.36394 Alpha virt. eigenvalues -- 6.38279 6.45447 6.52104 6.55401 6.56156 Alpha virt. eigenvalues -- 6.58323 6.60894 6.62047 6.63454 6.69488 Alpha virt. eigenvalues -- 6.72247 6.74219 6.76382 6.77483 6.83845 Alpha virt. eigenvalues -- 6.93652 7.00741 7.03615 7.06692 7.10843 Alpha virt. eigenvalues -- 7.14331 7.17564 7.24583 7.38715 7.46018 Alpha virt. eigenvalues -- 7.54108 7.61512 7.84140 7.97272 8.04606 Alpha virt. eigenvalues -- 8.46284 14.33911 15.58476 16.91545 17.32979 Alpha virt. eigenvalues -- 17.83359 18.20856 18.49017 19.39600 Beta occ. eigenvalues -- -19.30609 -19.28735 -10.35953 -10.30887 -10.30124 Beta occ. eigenvalues -- -10.29307 -10.28500 -10.27948 -1.20654 -0.97621 Beta occ. eigenvalues -- -0.90470 -0.85273 -0.79908 -0.79343 -0.68334 Beta occ. eigenvalues -- -0.66434 -0.57665 -0.56786 -0.55984 -0.53609 Beta occ. eigenvalues -- -0.51188 -0.50125 -0.49157 -0.48067 -0.47569 Beta occ. eigenvalues -- -0.45998 -0.44831 -0.44509 -0.41925 -0.41186 Beta occ. eigenvalues -- -0.38600 -0.32866 Beta virt. eigenvalues -- -0.03497 0.02902 0.03471 0.03725 0.04350 Beta virt. eigenvalues -- 0.05107 0.05575 0.05618 0.06129 0.06745 Beta virt. eigenvalues -- 0.07580 0.07923 0.08487 0.08918 0.10153 Beta virt. eigenvalues -- 0.10950 0.10987 0.11796 0.12177 0.12521 Beta virt. eigenvalues -- 0.12732 0.12965 0.13404 0.13705 0.14286 Beta virt. eigenvalues -- 0.14565 0.14842 0.14930 0.15695 0.16207 Beta virt. eigenvalues -- 0.16496 0.17125 0.17501 0.18248 0.18784 Beta virt. eigenvalues -- 0.19290 0.20164 0.20578 0.21431 0.21724 Beta virt. eigenvalues -- 0.22776 0.23078 0.23495 0.24338 0.24527 Beta virt. eigenvalues -- 0.24656 0.25062 0.26498 0.26589 0.27046 Beta virt. eigenvalues -- 0.27425 0.27753 0.28614 0.28860 0.29756 Beta virt. eigenvalues -- 0.30064 0.30563 0.31115 0.31800 0.32496 Beta virt. eigenvalues -- 0.32844 0.33012 0.33303 0.33806 0.34503 Beta virt. eigenvalues -- 0.34951 0.35017 0.35285 0.36295 0.36909 Beta virt. eigenvalues -- 0.37254 0.37474 0.38365 0.38854 0.39065 Beta virt. eigenvalues -- 0.39374 0.39631 0.40067 0.40575 0.40644 Beta virt. eigenvalues -- 0.41381 0.41533 0.41986 0.42427 0.42743 Beta virt. eigenvalues -- 0.42962 0.44315 0.44750 0.44949 0.45241 Beta virt. eigenvalues -- 0.45735 0.46474 0.46829 0.47500 0.48133 Beta virt. eigenvalues -- 0.48185 0.48399 0.49214 0.49778 0.50792 Beta virt. eigenvalues -- 0.51236 0.51527 0.52113 0.52907 0.53224 Beta virt. eigenvalues -- 0.53695 0.54159 0.54386 0.55208 0.55405 Beta virt. eigenvalues -- 0.55915 0.56646 0.57205 0.57727 0.58092 Beta virt. eigenvalues -- 0.59222 0.59828 0.60223 0.60486 0.60580 Beta virt. eigenvalues -- 0.61767 0.62366 0.62755 0.63381 0.63543 Beta virt. eigenvalues -- 0.64370 0.64681 0.65511 0.65680 0.67183 Beta virt. eigenvalues -- 0.67811 0.68312 0.68527 0.70400 0.71472 Beta virt. eigenvalues -- 0.72070 0.72456 0.73562 0.74224 0.75858 Beta virt. eigenvalues -- 0.76547 0.76867 0.77185 0.77608 0.78302 Beta virt. eigenvalues -- 0.78411 0.79458 0.79609 0.80027 0.81101 Beta virt. eigenvalues -- 0.81553 0.82139 0.82501 0.83790 0.84115 Beta virt. eigenvalues -- 0.84561 0.84949 0.85456 0.86211 0.87489 Beta virt. eigenvalues -- 0.87690 0.88251 0.89193 0.90106 0.91237 Beta virt. eigenvalues -- 0.91732 0.92126 0.92349 0.92981 0.93193 Beta virt. eigenvalues -- 0.93661 0.94934 0.95372 0.95831 0.96443 Beta virt. eigenvalues -- 0.96745 0.97521 0.97719 0.98167 0.98873 Beta virt. eigenvalues -- 0.99722 1.00308 1.01374 1.01457 1.02911 Beta virt. eigenvalues -- 1.03419 1.04129 1.05335 1.05657 1.06362 Beta virt. eigenvalues -- 1.07889 1.08165 1.08877 1.09312 1.09641 Beta virt. eigenvalues -- 1.10544 1.10753 1.11075 1.11756 1.12106 Beta virt. eigenvalues -- 1.12698 1.13328 1.14628 1.14793 1.15404 Beta virt. eigenvalues -- 1.16445 1.17302 1.17695 1.18909 1.19299 Beta virt. eigenvalues -- 1.20091 1.20828 1.21111 1.22675 1.23405 Beta virt. eigenvalues -- 1.23677 1.24094 1.25129 1.25330 1.26430 Beta virt. eigenvalues -- 1.27532 1.28230 1.29628 1.31104 1.31388 Beta virt. eigenvalues -- 1.32020 1.32505 1.33218 1.34015 1.34956 Beta virt. eigenvalues -- 1.35979 1.36538 1.37148 1.38363 1.39135 Beta virt. eigenvalues -- 1.39511 1.39971 1.40671 1.41395 1.42191 Beta virt. eigenvalues -- 1.42528 1.43612 1.45094 1.46162 1.47056 Beta virt. eigenvalues -- 1.47526 1.48026 1.49277 1.49622 1.50013 Beta virt. eigenvalues -- 1.50782 1.51457 1.52520 1.52871 1.54460 Beta virt. eigenvalues -- 1.54646 1.55992 1.56457 1.56664 1.57351 Beta virt. eigenvalues -- 1.57665 1.58213 1.58501 1.60359 1.60764 Beta virt. eigenvalues -- 1.61493 1.62079 1.62707 1.62896 1.63580 Beta virt. eigenvalues -- 1.63881 1.64889 1.65297 1.66613 1.66755 Beta virt. eigenvalues -- 1.67011 1.68424 1.69418 1.70179 1.70737 Beta virt. eigenvalues -- 1.71230 1.71956 1.72941 1.73497 1.73999 Beta virt. eigenvalues -- 1.75181 1.75500 1.76679 1.77330 1.78608 Beta virt. eigenvalues -- 1.79014 1.79246 1.79758 1.80450 1.80757 Beta virt. eigenvalues -- 1.81987 1.82687 1.83843 1.85509 1.85644 Beta virt. eigenvalues -- 1.86706 1.88240 1.88412 1.89537 1.91261 Beta virt. eigenvalues -- 1.91521 1.92140 1.93697 1.94844 1.95956 Beta virt. eigenvalues -- 1.97083 1.97411 1.97755 1.98628 1.99220 Beta virt. eigenvalues -- 2.00872 2.01740 2.02606 2.04399 2.04729 Beta virt. eigenvalues -- 2.06273 2.06672 2.07906 2.09164 2.10231 Beta virt. eigenvalues -- 2.10982 2.11803 2.13304 2.13942 2.14384 Beta virt. eigenvalues -- 2.15412 2.16213 2.16650 2.18263 2.20044 Beta virt. eigenvalues -- 2.20827 2.21515 2.22745 2.23921 2.24356 Beta virt. eigenvalues -- 2.26279 2.27076 2.29596 2.29707 2.30207 Beta virt. eigenvalues -- 2.31686 2.33262 2.33844 2.34895 2.36007 Beta virt. eigenvalues -- 2.37476 2.38385 2.39902 2.40986 2.42043 Beta virt. eigenvalues -- 2.44292 2.45630 2.46764 2.48272 2.49066 Beta virt. eigenvalues -- 2.50567 2.54304 2.59589 2.60793 2.62027 Beta virt. eigenvalues -- 2.62398 2.64404 2.67460 2.68735 2.71967 Beta virt. eigenvalues -- 2.72680 2.76304 2.77713 2.78697 2.82937 Beta virt. eigenvalues -- 2.85702 2.88461 2.91792 2.93919 2.95105 Beta virt. eigenvalues -- 2.96668 3.00070 3.01458 3.03445 3.06056 Beta virt. eigenvalues -- 3.09321 3.12420 3.13491 3.15099 3.17527 Beta virt. eigenvalues -- 3.21078 3.23211 3.24465 3.25946 3.26198 Beta virt. eigenvalues -- 3.27243 3.29142 3.32246 3.33282 3.34555 Beta virt. eigenvalues -- 3.35654 3.36846 3.39084 3.40955 3.41172 Beta virt. eigenvalues -- 3.41830 3.43653 3.44649 3.46051 3.46388 Beta virt. eigenvalues -- 3.48786 3.49291 3.50076 3.50659 3.51606 Beta virt. eigenvalues -- 3.52808 3.54362 3.55079 3.56562 3.56757 Beta virt. eigenvalues -- 3.58060 3.58512 3.59625 3.60539 3.61511 Beta virt. eigenvalues -- 3.62896 3.62990 3.64734 3.65169 3.66327 Beta virt. eigenvalues -- 3.67431 3.68638 3.69892 3.71109 3.71647 Beta virt. eigenvalues -- 3.71803 3.73726 3.75394 3.75657 3.77000 Beta virt. eigenvalues -- 3.77822 3.78831 3.80573 3.81494 3.82270 Beta virt. eigenvalues -- 3.83096 3.84667 3.85721 3.86426 3.89425 Beta virt. eigenvalues -- 3.90315 3.91966 3.92749 3.93721 3.94038 Beta virt. eigenvalues -- 3.95084 3.96347 3.97365 3.98137 3.99704 Beta virt. eigenvalues -- 4.00390 4.01128 4.02440 4.03754 4.05297 Beta virt. eigenvalues -- 4.07128 4.07658 4.08440 4.09351 4.11724 Beta virt. eigenvalues -- 4.11959 4.13412 4.14601 4.15618 4.16213 Beta virt. eigenvalues -- 4.17453 4.18999 4.20997 4.22452 4.23482 Beta virt. eigenvalues -- 4.24823 4.25292 4.27083 4.30121 4.31212 Beta virt. eigenvalues -- 4.32798 4.33366 4.34770 4.36422 4.37019 Beta virt. eigenvalues -- 4.40321 4.41466 4.42998 4.44416 4.46997 Beta virt. eigenvalues -- 4.47906 4.48379 4.51767 4.53861 4.55135 Beta virt. eigenvalues -- 4.55162 4.55785 4.57147 4.59458 4.60549 Beta virt. eigenvalues -- 4.60817 4.63036 4.64171 4.64399 4.65739 Beta virt. eigenvalues -- 4.66430 4.67707 4.68576 4.71006 4.71815 Beta virt. eigenvalues -- 4.73706 4.75023 4.77194 4.78287 4.80711 Beta virt. eigenvalues -- 4.82659 4.84120 4.87130 4.87712 4.89256 Beta virt. eigenvalues -- 4.91023 4.92024 4.92556 4.95695 4.96006 Beta virt. eigenvalues -- 4.97247 4.98188 4.99458 5.00799 5.01401 Beta virt. eigenvalues -- 5.03301 5.04463 5.05902 5.07793 5.10242 Beta virt. eigenvalues -- 5.11387 5.11879 5.13265 5.14751 5.15329 Beta virt. eigenvalues -- 5.17668 5.18208 5.19684 5.23179 5.24256 Beta virt. eigenvalues -- 5.25235 5.26002 5.28465 5.30119 5.30931 Beta virt. eigenvalues -- 5.31704 5.33651 5.34851 5.36706 5.37721 Beta virt. eigenvalues -- 5.40005 5.42550 5.43783 5.44983 5.46960 Beta virt. eigenvalues -- 5.49685 5.50643 5.52834 5.54632 5.57104 Beta virt. eigenvalues -- 5.59659 5.62264 5.62976 5.65941 5.69119 Beta virt. eigenvalues -- 5.73577 5.77051 5.78920 5.81197 5.81429 Beta virt. eigenvalues -- 5.84043 5.85942 5.89594 5.91309 5.94043 Beta virt. eigenvalues -- 5.96832 5.98936 6.00367 6.03751 6.05502 Beta virt. eigenvalues -- 6.07254 6.10912 6.15317 6.28642 6.35216 Beta virt. eigenvalues -- 6.37171 6.38879 6.46289 6.52896 6.55628 Beta virt. eigenvalues -- 6.56414 6.58542 6.61166 6.62224 6.64313 Beta virt. eigenvalues -- 6.69764 6.73150 6.74739 6.77106 6.77806 Beta virt. eigenvalues -- 6.84177 6.95410 7.01190 7.04066 7.08159 Beta virt. eigenvalues -- 7.12349 7.14978 7.18632 7.27060 7.39974 Beta virt. eigenvalues -- 7.47090 7.55468 7.63118 7.85261 7.99293 Beta virt. eigenvalues -- 8.06064 8.46756 14.35151 15.58682 16.92075 Beta virt. eigenvalues -- 17.33104 17.83385 18.21240 18.49355 19.39614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.550490 0.346822 0.394492 0.501234 -0.437064 -0.014829 2 H 0.346822 0.363433 -0.006542 0.000552 0.063714 -0.012176 3 H 0.394492 -0.006542 0.382818 -0.013788 -0.092017 -0.048145 4 H 0.501234 0.000552 -0.013788 0.404296 -0.101259 0.028169 5 C -0.437064 0.063714 -0.092017 -0.101259 6.282258 -0.428637 6 C -0.014829 -0.012176 -0.048145 0.028169 -0.428637 6.447954 7 H 0.041050 0.005981 0.000200 0.002699 -0.034822 0.514407 8 H 0.006486 -0.007988 -0.002336 0.002980 0.086562 0.215127 9 C -0.051132 0.006444 0.012471 -0.008572 0.130753 -0.089853 10 H -0.009169 -0.000071 -0.007785 0.002122 -0.011471 0.085255 11 H -0.005124 -0.001427 -0.000933 0.000489 -0.012657 -0.143964 12 C -0.006639 0.001894 -0.007657 0.001935 -0.036301 0.077690 13 H 0.000878 -0.000316 0.000166 -0.000047 -0.010599 0.021308 14 H -0.001271 0.000179 -0.001024 -0.000123 -0.001708 0.002435 15 H 0.007330 0.000254 -0.004509 0.001428 0.006243 -0.029058 16 C -0.103247 -0.018826 0.029090 -0.034229 -0.743616 -0.005633 17 H 0.001256 -0.000117 0.002466 -0.003713 -0.118863 -0.036933 18 H -0.007514 -0.003232 0.000651 -0.000793 -0.059697 -0.000634 19 H -0.023586 -0.002889 0.000263 -0.007292 -0.041350 0.006437 20 O 0.127790 -0.008121 0.013850 -0.002435 -0.574149 0.133977 21 O -0.022993 -0.002560 -0.016005 0.005177 -0.047112 0.083087 7 8 9 10 11 12 1 C 0.041050 0.006486 -0.051132 -0.009169 -0.005124 -0.006639 2 H 0.005981 -0.007988 0.006444 -0.000071 -0.001427 0.001894 3 H 0.000200 -0.002336 0.012471 -0.007785 -0.000933 -0.007657 4 H 0.002699 0.002980 -0.008572 0.002122 0.000489 0.001935 5 C -0.034822 0.086562 0.130753 -0.011471 -0.012657 -0.036301 6 C 0.514407 0.215127 -0.089853 0.085255 -0.143964 0.077690 7 H 0.660337 -0.062338 -0.148664 0.017608 -0.066932 0.018330 8 H -0.062338 0.434829 -0.025704 -0.014679 0.020679 -0.008250 9 C -0.148664 -0.025704 6.337257 0.149984 0.241503 -0.019988 10 H 0.017608 -0.014679 0.149984 0.423431 -0.130087 0.019536 11 H -0.066932 0.020679 0.241503 -0.130087 0.873469 -0.121068 12 C 0.018330 -0.008250 -0.019988 0.019536 -0.121068 5.832982 13 H 0.003380 -0.008579 -0.020038 0.007933 -0.022909 0.439851 14 H -0.000564 0.000441 -0.008697 0.005373 -0.026053 0.452976 15 H 0.002330 0.003332 -0.000342 -0.015678 0.016973 0.302426 16 C -0.125468 0.016096 -0.015329 -0.000420 0.004262 0.000499 17 H -0.032996 0.005708 0.005855 -0.000087 -0.001592 0.000311 18 H -0.008211 -0.006475 0.007783 0.001587 -0.000028 -0.001749 19 H -0.001790 0.001264 -0.002556 -0.001643 0.000621 0.001367 20 O 0.006905 -0.009744 0.047828 0.046342 0.013949 0.002901 21 O 0.000179 -0.000865 -0.221209 0.056479 -0.049737 0.020585 13 14 15 16 17 18 1 C 0.000878 -0.001271 0.007330 -0.103247 0.001256 -0.007514 2 H -0.000316 0.000179 0.000254 -0.018826 -0.000117 -0.003232 3 H 0.000166 -0.001024 -0.004509 0.029090 0.002466 0.000651 4 H -0.000047 -0.000123 0.001428 -0.034229 -0.003713 -0.000793 5 C -0.010599 -0.001708 0.006243 -0.743616 -0.118863 -0.059697 6 C 0.021308 0.002435 -0.029058 -0.005633 -0.036933 -0.000634 7 H 0.003380 -0.000564 0.002330 -0.125468 -0.032996 -0.008211 8 H -0.008579 0.000441 0.003332 0.016096 0.005708 -0.006475 9 C -0.020038 -0.008697 -0.000342 -0.015329 0.005855 0.007783 10 H 0.007933 0.005373 -0.015678 -0.000420 -0.000087 0.001587 11 H -0.022909 -0.026053 0.016973 0.004262 -0.001592 -0.000028 12 C 0.439851 0.452976 0.302426 0.000499 0.000311 -0.001749 13 H 0.370141 0.022609 -0.024079 0.001404 -0.000029 0.000177 14 H 0.022609 0.353901 -0.012351 0.000307 0.000076 0.000021 15 H -0.024079 -0.012351 0.386187 -0.001080 0.000220 -0.000763 16 C 0.001404 0.000307 -0.001080 7.019530 0.494874 0.429566 17 H -0.000029 0.000076 0.000220 0.494874 0.391134 -0.002028 18 H 0.000177 0.000021 -0.000763 0.429566 -0.002028 0.378216 19 H 0.000082 -0.000006 0.000340 0.424040 0.008373 -0.008124 20 O 0.000457 0.000226 0.000891 0.036542 0.028210 -0.002861 21 O 0.000903 -0.000231 0.003540 0.002500 -0.001999 0.001618 19 20 21 1 C -0.023586 0.127790 -0.022993 2 H -0.002889 -0.008121 -0.002560 3 H 0.000263 0.013850 -0.016005 4 H -0.007292 -0.002435 0.005177 5 C -0.041350 -0.574149 -0.047112 6 C 0.006437 0.133977 0.083087 7 H -0.001790 0.006905 0.000179 8 H 0.001264 -0.009744 -0.000865 9 C -0.002556 0.047828 -0.221209 10 H -0.001643 0.046342 0.056479 11 H 0.000621 0.013949 -0.049737 12 C 0.001367 0.002901 0.020585 13 H 0.000082 0.000457 0.000903 14 H -0.000006 0.000226 -0.000231 15 H 0.000340 0.000891 0.003540 16 C 0.424040 0.036542 0.002500 17 H 0.008373 0.028210 -0.001999 18 H -0.008124 -0.002861 0.001618 19 H 0.369003 0.006060 -0.003055 20 O 0.006060 8.980244 -0.234404 21 O -0.003055 -0.234404 8.994143 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.004480 -0.000495 -0.004856 0.000639 0.005304 0.014597 2 H -0.000495 0.001409 0.001567 -0.002090 0.004010 -0.002767 3 H -0.004856 0.001567 0.005386 -0.002002 0.004838 -0.003506 4 H 0.000639 -0.002090 -0.002002 0.004909 -0.007581 0.004301 5 C 0.005304 0.004010 0.004838 -0.007581 0.110673 -0.033634 6 C 0.014597 -0.002767 -0.003506 0.004301 -0.033634 0.023139 7 H -0.000596 0.000363 0.000538 -0.000182 0.001099 0.007660 8 H -0.000264 -0.001381 -0.001355 0.000736 -0.005419 0.013996 9 C -0.015773 0.001470 0.011374 -0.003863 0.040105 -0.106255 10 H -0.000009 -0.000574 -0.002941 0.000870 -0.003679 -0.001527 11 H 0.000424 0.000262 0.001224 -0.000198 0.002735 -0.000317 12 C 0.001625 0.000173 0.000610 0.000161 -0.002423 0.015240 13 H 0.000133 0.000046 0.000059 -0.000029 -0.000272 0.001985 14 H 0.000024 -0.000030 -0.000190 -0.000004 0.000331 0.000010 15 H 0.000819 -0.000030 -0.002064 0.000291 -0.001405 0.002015 16 C -0.000989 -0.001611 -0.001846 0.003091 -0.038928 0.015725 17 H -0.000282 -0.000182 -0.000173 0.000273 -0.010343 0.003675 18 H 0.000764 0.000091 0.000177 -0.000348 0.004542 -0.003268 19 H -0.000263 0.000059 0.000102 0.000080 -0.000274 0.001379 20 O -0.006403 -0.000364 0.001272 0.001824 -0.012282 -0.010946 21 O 0.008265 -0.000686 -0.005729 0.000312 -0.007126 0.029368 7 8 9 10 11 12 1 C -0.000596 -0.000264 -0.015773 -0.000009 0.000424 0.001625 2 H 0.000363 -0.001381 0.001470 -0.000574 0.000262 0.000173 3 H 0.000538 -0.001355 0.011374 -0.002941 0.001224 0.000610 4 H -0.000182 0.000736 -0.003863 0.000870 -0.000198 0.000161 5 C 0.001099 -0.005419 0.040105 -0.003679 0.002735 -0.002423 6 C 0.007660 0.013996 -0.106255 -0.001527 -0.000317 0.015240 7 H 0.009891 -0.005139 -0.005868 -0.004179 0.006931 0.001542 8 H -0.005139 0.008701 -0.003477 0.002717 -0.001477 -0.000321 9 C -0.005868 -0.003477 0.822781 -0.012478 0.068045 -0.021064 10 H -0.004179 0.002717 -0.012478 -0.099701 0.012951 0.000943 11 H 0.006931 -0.001477 0.068045 0.012951 -0.066516 0.004688 12 C 0.001542 -0.000321 -0.021064 0.000943 0.004688 -0.006222 13 H -0.000085 0.000701 -0.005346 -0.001402 0.002068 0.010621 14 H -0.000121 0.000197 -0.007866 0.001579 0.000269 0.003461 15 H 0.000269 -0.000799 0.001725 0.002975 -0.002171 -0.000881 16 C -0.006637 0.003321 -0.010151 -0.000010 -0.002295 -0.000550 17 H -0.001027 0.000310 -0.002372 0.000374 -0.000384 -0.000032 18 H 0.000238 -0.000014 0.000470 -0.000208 0.000015 0.000131 19 H 0.000089 -0.000030 0.000081 -0.000352 0.000009 -0.000021 20 O 0.005225 -0.001644 0.035643 -0.004827 0.004132 0.000614 21 O -0.004402 0.003940 -0.149181 -0.010663 -0.016153 0.001575 13 14 15 16 17 18 1 C 0.000133 0.000024 0.000819 -0.000989 -0.000282 0.000764 2 H 0.000046 -0.000030 -0.000030 -0.001611 -0.000182 0.000091 3 H 0.000059 -0.000190 -0.002064 -0.001846 -0.000173 0.000177 4 H -0.000029 -0.000004 0.000291 0.003091 0.000273 -0.000348 5 C -0.000272 0.000331 -0.001405 -0.038928 -0.010343 0.004542 6 C 0.001985 0.000010 0.002015 0.015725 0.003675 -0.003268 7 H -0.000085 -0.000121 0.000269 -0.006637 -0.001027 0.000238 8 H 0.000701 0.000197 -0.000799 0.003321 0.000310 -0.000014 9 C -0.005346 -0.007866 0.001725 -0.010151 -0.002372 0.000470 10 H -0.001402 0.001579 0.002975 -0.000010 0.000374 -0.000208 11 H 0.002068 0.000269 -0.002171 -0.002295 -0.000384 0.000015 12 C 0.010621 0.003461 -0.000881 -0.000550 -0.000032 0.000131 13 H 0.007827 0.000610 0.002762 -0.000116 -0.000007 0.000001 14 H 0.000610 0.002729 0.000568 0.000096 0.000015 0.000005 15 H 0.002762 0.000568 0.000194 0.000188 0.000014 -0.000008 16 C -0.000116 0.000096 0.000188 0.023649 0.005567 -0.002354 17 H -0.000007 0.000015 0.000014 0.005567 0.001067 0.000104 18 H 0.000001 0.000005 -0.000008 -0.002354 0.000104 -0.001037 19 H 0.000005 0.000005 -0.000033 -0.001853 -0.000536 0.000521 20 O -0.000259 -0.000220 -0.000067 0.004083 0.000448 -0.000151 21 O 0.001114 0.001001 0.000504 0.010464 0.001598 -0.000297 19 20 21 1 C -0.000263 -0.006403 0.008265 2 H 0.000059 -0.000364 -0.000686 3 H 0.000102 0.001272 -0.005729 4 H 0.000080 0.001824 0.000312 5 C -0.000274 -0.012282 -0.007126 6 C 0.001379 -0.010946 0.029368 7 H 0.000089 0.005225 -0.004402 8 H -0.000030 -0.001644 0.003940 9 C 0.000081 0.035643 -0.149181 10 H -0.000352 -0.004827 -0.010663 11 H 0.000009 0.004132 -0.016153 12 C -0.000021 0.000614 0.001575 13 H 0.000005 -0.000259 0.001114 14 H 0.000005 -0.000220 0.001001 15 H -0.000033 -0.000067 0.000504 16 C -0.001853 0.004083 0.010464 17 H -0.000536 0.000448 0.001598 18 H 0.000521 -0.000151 -0.000297 19 H -0.000382 0.000100 0.000168 20 O 0.000100 0.077235 -0.039585 21 O 0.000168 -0.039585 0.515638 Mulliken charges and spin densities: 1 2 1 C -1.295260 -0.001816 2 H 0.274992 -0.000758 3 H 0.364275 0.002484 4 H 0.221170 0.001189 5 C 2.181792 0.050272 6 C -0.805984 -0.029132 7 H 0.208379 0.005609 8 H 0.353454 0.013299 9 C -0.327795 0.638000 10 H 0.375441 -0.120140 11 H 0.410565 0.014242 12 C -0.971631 0.009869 13 H 0.217306 0.020416 14 H 0.213484 0.002469 15 H 0.356366 0.004866 16 C -1.410862 -0.001156 17 H 0.259875 -0.001893 18 H 0.282488 -0.000628 19 H 0.274442 -0.001147 20 O -0.614459 0.053828 21 O -0.568040 0.340127 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.434822 0.001099 5 C 2.181792 0.050272 6 C -0.244151 -0.010224 9 C 0.082770 0.652241 12 C -0.184474 0.037620 16 C -0.594057 -0.004824 20 O -0.614459 0.053828 21 O -0.192599 0.219987 APT charges: 1 1 C -2.056949 2 H 0.634557 3 H 0.467329 4 H 0.695907 5 C 1.679392 6 C -1.442813 7 H 0.550773 8 H 0.677739 9 C -0.347613 10 H 0.385179 11 H 0.785504 12 C -2.208895 13 H 0.766657 14 H 0.807055 15 H 0.367117 16 C -2.739747 17 H 0.603352 18 H 0.637898 19 H 0.750022 20 O -0.428986 21 O -0.583478 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.259156 5 C 1.679392 6 C -0.214301 9 C 0.437891 12 C -0.268067 16 C -0.748474 20 O -0.428986 21 O -0.198299 Electronic spatial extent (au): = 1073.4914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9205 Y= -3.3068 Z= 0.1726 Tot= 3.4368 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0515 YY= -56.1884 ZZ= -50.2524 XY= 1.4566 XZ= -1.2190 YZ= 0.7652 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1126 YY= -5.0243 ZZ= 0.9117 XY= 1.4566 XZ= -1.2190 YZ= 0.7652 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3051 YYY= -2.9335 ZZZ= -4.1123 XYY= 0.5453 XXY= 3.6502 XXZ= -0.5026 XZZ= -0.4857 YZZ= 2.7085 YYZ= 1.3179 XYZ= -1.5669 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -809.0725 YYYY= -345.4933 ZZZZ= -267.4249 XXXY= 0.4285 XXXZ= -3.9893 YYYX= -1.7555 YYYZ= -2.6435 ZZZX= 0.5147 ZZZY= 1.1521 XXYY= -192.0731 XXZZ= -181.8501 YYZZ= -103.0784 XXYZ= 2.2098 YYXZ= -1.7150 ZZXY= 0.0721 N-N= 4.204395590778D+02 E-N=-1.742985045566D+03 KE= 3.841460468694D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 103.542 -3.553 99.165 -0.323 2.337 86.438 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00024 -0.26772 -0.09553 -0.08930 2 H(1) -0.00010 -0.46206 -0.16487 -0.15413 3 H(1) -0.00005 -0.21534 -0.07684 -0.07183 4 H(1) 0.00054 2.39634 0.85507 0.79933 5 C(13) 0.00700 7.86882 2.80779 2.62476 6 C(13) -0.00470 -5.28149 -1.88457 -1.76171 7 H(1) 0.00200 8.92783 3.18567 2.97800 8 H(1) 0.01194 53.38112 19.04771 17.80602 9 C(13) 0.07286 81.90833 29.22693 27.32168 10 H(1) -0.02369 -105.90711 -37.79029 -35.32681 11 H(1) -0.00382 -17.07091 -6.09132 -5.69424 12 C(13) -0.01091 -12.26440 -4.37624 -4.09096 13 H(1) 0.01797 80.33973 28.66721 26.79845 14 H(1) 0.00261 11.66907 4.16381 3.89238 15 H(1) 0.00391 17.47957 6.23715 5.83056 16 C(13) -0.00201 -2.25788 -0.80567 -0.75315 17 H(1) -0.00001 -0.05581 -0.01992 -0.01862 18 H(1) -0.00019 -0.83462 -0.29781 -0.27840 19 H(1) 0.00007 0.32101 0.11454 0.10708 20 O(17) 0.01689 -10.24025 -3.65398 -3.41578 21 O(17) 0.03059 -18.54445 -6.61712 -6.18576 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003188 -0.003086 0.006274 2 Atom -0.000955 -0.000174 0.001129 3 Atom -0.003671 -0.002729 0.006400 4 Atom 0.000530 -0.001899 0.001369 5 Atom 0.021365 0.006786 -0.028151 6 Atom -0.009380 0.023842 -0.014462 7 Atom 0.001157 0.000901 -0.002058 8 Atom -0.002452 0.005544 -0.003092 9 Atom -0.270252 0.549764 -0.279512 10 Atom 0.001764 0.089384 -0.091148 11 Atom -0.031668 -0.002420 0.034088 12 Atom 0.003577 0.003177 -0.006754 13 Atom 0.001311 0.001895 -0.003206 14 Atom 0.010284 -0.006420 -0.003864 15 Atom -0.004913 -0.004146 0.009059 16 Atom 0.002752 -0.000071 -0.002680 17 Atom 0.002664 -0.000987 -0.001677 18 Atom 0.001967 0.000222 -0.002190 19 Atom 0.003304 -0.001079 -0.002225 20 Atom 0.079462 -0.044413 -0.035050 21 Atom 0.179962 0.243866 -0.423828 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001800 -0.004351 -0.003396 2 Atom 0.001294 -0.002580 -0.002552 3 Atom -0.000150 -0.003462 -0.003479 4 Atom 0.000787 -0.003676 -0.001422 5 Atom -0.036725 -0.023636 0.019027 6 Atom 0.002715 -0.003350 0.015132 7 Atom 0.005478 0.006067 0.004249 8 Atom 0.005775 -0.000344 -0.003749 9 Atom -0.313450 -0.101661 0.299222 10 Atom -0.141003 -0.049378 0.065666 11 Atom -0.004602 -0.033386 -0.013197 12 Atom -0.016277 0.009031 -0.005163 13 Atom -0.006999 0.004410 -0.001777 14 Atom 0.000879 0.007250 0.001432 15 Atom -0.002368 0.005987 -0.004976 16 Atom 0.003007 0.000851 0.000852 17 Atom 0.001920 0.002126 0.001235 18 Atom 0.002513 -0.000179 0.000103 19 Atom 0.001759 -0.000356 -0.000126 20 Atom -0.187665 -0.220192 0.104658 21 Atom -1.017005 -0.604087 0.642137 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -0.685 -0.244 -0.228 0.8757 -0.4374 0.2043 1 C(13) Bbb -0.0041 -0.545 -0.194 -0.182 0.3267 0.8485 0.4164 Bcc 0.0092 1.229 0.439 0.410 -0.3555 -0.2979 0.8859 Baa -0.0028 -1.494 -0.533 -0.498 0.7090 0.2798 0.6473 2 H(1) Bbb -0.0018 -0.946 -0.338 -0.316 -0.5357 0.8106 0.2365 Bcc 0.0046 2.440 0.871 0.814 -0.4585 -0.5144 0.7246 Baa -0.0055 -2.918 -1.041 -0.973 0.7673 0.5194 0.3761 3 H(1) Bbb -0.0030 -1.588 -0.567 -0.530 -0.5861 0.8060 0.0826 Bcc 0.0084 4.507 1.608 1.503 -0.2602 -0.2838 0.9229 Baa -0.0029 -1.565 -0.559 -0.522 0.5984 0.4529 0.6609 4 H(1) Bbb -0.0021 -1.110 -0.396 -0.370 -0.4805 0.8630 -0.1563 Bcc 0.0050 2.675 0.954 0.892 -0.6411 -0.2240 0.7340 Baa -0.0384 -5.152 -1.839 -1.719 0.2588 -0.1886 0.9473 5 C(13) Bbb -0.0234 -3.135 -1.119 -1.046 0.6291 0.7772 -0.0171 Bcc 0.0618 8.287 2.957 2.764 0.7330 -0.6004 -0.3198 Baa -0.0211 -2.835 -1.011 -0.946 0.3275 -0.3191 0.8894 6 C(13) Bbb -0.0080 -1.078 -0.385 -0.359 0.9441 0.0723 -0.3217 Bcc 0.0292 3.912 1.396 1.305 0.0383 0.9450 0.3249 Baa -0.0067 -3.589 -1.281 -1.197 -0.6068 -0.0070 0.7948 7 H(1) Bbb -0.0040 -2.130 -0.760 -0.711 -0.4619 0.8169 -0.3454 Bcc 0.0107 5.720 2.041 1.908 0.6469 0.5767 0.4989 Baa -0.0063 -3.376 -1.205 -1.126 0.7019 -0.5012 -0.5060 8 H(1) Bbb -0.0032 -1.713 -0.611 -0.571 0.5721 -0.0264 0.8198 Bcc 0.0095 5.090 1.816 1.698 0.4242 0.8649 -0.2682 Baa -0.3767 -50.544 -18.035 -16.860 0.7653 0.0517 0.6416 9 C(13) Bbb -0.3760 -50.450 -18.002 -16.828 -0.5659 -0.4208 0.7090 Bcc 0.7526 100.994 36.037 33.688 -0.3066 0.9057 0.2928 Baa -0.1132 -60.415 -21.558 -20.152 0.2102 -0.1660 0.9635 10 H(1) Bbb -0.1020 -54.434 -19.423 -18.157 0.7919 0.6068 -0.0682 Bcc 0.2153 114.850 40.981 38.310 -0.5733 0.7773 0.2590 Baa -0.0476 -25.411 -9.067 -8.476 0.8934 0.2073 0.3985 11 H(1) Bbb -0.0025 -1.351 -0.482 -0.451 -0.2675 0.9582 0.1014 Bcc 0.0502 26.762 9.549 8.927 -0.3608 -0.1972 0.9115 Baa -0.0144 -1.935 -0.691 -0.646 0.7072 0.5106 -0.4891 12 C(13) Bbb -0.0086 -1.160 -0.414 -0.387 0.1531 0.5649 0.8109 Bcc 0.0231 3.095 1.105 1.033 0.6903 -0.6483 0.3213 Baa -0.0069 -3.694 -1.318 -1.232 0.6782 0.4163 -0.6057 13 H(1) Bbb -0.0031 -1.670 -0.596 -0.557 0.2662 0.6291 0.7304 Bcc 0.0101 5.364 1.914 1.789 0.6850 -0.6565 0.3158 Baa -0.0077 -4.116 -1.469 -1.373 -0.2636 -0.6298 0.7307 14 H(1) Bbb -0.0057 -3.052 -1.089 -1.018 -0.2962 0.7737 0.5601 Bcc 0.0134 7.167 2.558 2.391 0.9180 0.0688 0.3905 Baa -0.0073 -3.889 -1.388 -1.297 0.9197 0.3083 -0.2430 15 H(1) Bbb -0.0057 -3.062 -1.093 -1.021 -0.2006 0.9012 0.3842 Bcc 0.0130 6.951 2.480 2.319 0.3374 -0.3046 0.8907 Baa -0.0029 -0.394 -0.141 -0.131 0.0164 -0.3009 0.9535 16 C(13) Bbb -0.0019 -0.257 -0.092 -0.086 -0.5564 0.7896 0.2588 Bcc 0.0048 0.650 0.232 0.217 0.8307 0.5348 0.1545 Baa -0.0027 -1.457 -0.520 -0.486 -0.2083 -0.4020 0.8916 17 H(1) Bbb -0.0017 -0.923 -0.329 -0.308 -0.4897 0.8320 0.2607 Bcc 0.0045 2.380 0.849 0.794 0.8467 0.3823 0.3702 Baa -0.0022 -1.197 -0.427 -0.399 0.1661 -0.2096 0.9636 18 H(1) Bbb -0.0015 -0.807 -0.288 -0.269 -0.5551 0.7878 0.2670 Bcc 0.0038 2.004 0.715 0.668 0.8151 0.5792 -0.0145 Baa -0.0022 -1.199 -0.428 -0.400 0.0575 0.0206 0.9981 19 H(1) Bbb -0.0017 -0.906 -0.323 -0.302 -0.3318 0.9434 -0.0004 Bcc 0.0039 2.105 0.751 0.702 0.9416 0.3311 -0.0611 Baa -0.2185 15.810 5.641 5.274 0.6921 0.3754 0.6165 20 O(17) Bbb -0.1430 10.345 3.691 3.451 0.0915 0.8016 -0.5908 Bcc 0.3615 -26.155 -9.333 -8.724 0.7160 -0.4653 -0.5204 Baa -0.8176 59.163 21.111 19.735 0.3122 0.6925 -0.6504 21 O(17) Bbb -0.7937 57.428 20.492 19.156 0.7048 0.2902 0.6473 Bcc 1.6113 -116.591 -41.603 -38.891 -0.6370 0.6604 0.3975 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 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 6 -0.000132445 -0.000452292 -0.001260671 2 1 0.000229339 0.003407476 -0.001733676 3 1 -0.002327110 -0.001292715 -0.001933125 4 1 0.002787716 -0.001866871 -0.002009866 5 6 0.001277638 0.006055326 -0.002819043 6 6 -0.000813294 0.000630609 0.001250613 7 1 0.000938510 0.001183443 0.003626368 8 1 -0.000095044 0.003756633 -0.001447230 9 6 -0.000033272 -0.004693313 -0.000225918 10 1 -0.009060397 0.007549475 0.004167685 11 1 -0.001757392 -0.000227238 0.003980689 12 6 -0.000200560 0.000050331 0.000126244 13 1 -0.002458558 0.004001095 0.000205072 14 1 -0.003505386 -0.002522510 -0.000205187 15 1 0.000467787 0.000202674 -0.003721421 16 6 0.001167472 -0.000147928 0.000436155 17 1 0.000992253 -0.000239920 0.003740079 18 1 0.000710658 0.003676765 -0.000533762 19 1 0.003372187 -0.001473298 -0.001295954 20 8 0.012192667 -0.001742919 0.008322707 21 8 -0.003752769 -0.015854824 -0.008669757 ------------------------------------------------------------------- Cartesian Forces: Max 0.015854824 RMS 0.003950726 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015887187 RMS 0.003250657 Search for a saddle point. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.19467 0.00133 0.00208 0.00254 0.00358 Eigenvalues --- 0.01128 0.02463 0.03093 0.03739 0.04168 Eigenvalues --- 0.04345 0.04459 0.04483 0.04544 0.04733 Eigenvalues --- 0.05565 0.05685 0.07164 0.07436 0.07723 Eigenvalues --- 0.09859 0.10923 0.11539 0.11851 0.12060 Eigenvalues --- 0.12342 0.13438 0.14098 0.14371 0.14721 Eigenvalues --- 0.15029 0.15244 0.18745 0.18969 0.21367 Eigenvalues --- 0.22633 0.23600 0.25582 0.27463 0.28269 Eigenvalues --- 0.30319 0.31120 0.31608 0.31936 0.32908 Eigenvalues --- 0.32949 0.33012 0.33121 0.33184 0.33318 Eigenvalues --- 0.33396 0.33613 0.33739 0.34374 0.50156 Eigenvalues --- 0.66200 1.17387 Eigenvectors required to have negative eigenvalues: R13 R20 A15 A11 A34 1 0.93218 -0.15767 -0.12079 -0.08747 -0.08581 D43 D33 A18 D39 D41 1 -0.07467 -0.06969 0.05981 -0.05384 0.05291 RFO step: Lambda0=3.885795778D-04 Lambda=-2.97901043D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03364062 RMS(Int)= 0.00015023 Iteration 2 RMS(Cart)= 0.00024619 RMS(Int)= 0.00001986 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07157 -0.00379 0.00000 -0.01167 -0.01167 2.05990 R2 2.06291 -0.00316 0.00000 -0.01003 -0.01003 2.05288 R3 2.07004 -0.00387 0.00000 -0.01104 -0.01104 2.05900 R4 2.89558 -0.00689 0.00000 -0.01798 -0.01798 2.87760 R5 2.96837 -0.00841 0.00000 -0.02435 -0.02435 2.94402 R6 2.89109 -0.00687 0.00000 -0.02083 -0.02083 2.87026 R7 2.73237 -0.01075 0.00000 -0.03206 -0.03206 2.70031 R8 2.06992 -0.00390 0.00000 -0.01144 -0.01144 2.05848 R9 2.07951 -0.00398 0.00000 -0.01216 -0.01216 2.06734 R10 2.87083 -0.00806 0.00000 -0.02084 -0.02084 2.84999 R11 2.06637 -0.00431 0.00000 -0.01185 -0.01185 2.05452 R12 2.85501 -0.00682 0.00000 -0.01413 -0.01413 2.84088 R13 2.20500 -0.01250 0.00000 0.02828 0.02828 2.23328 R14 2.08359 -0.00462 0.00000 -0.01465 -0.01465 2.06894 R15 2.07104 -0.00429 0.00000 -0.01269 -0.01269 2.05834 R16 2.07090 -0.00364 0.00000 -0.01126 -0.01126 2.05964 R17 2.06956 -0.00382 0.00000 -0.01100 -0.01100 2.05856 R18 2.07068 -0.00374 0.00000 -0.01138 -0.01138 2.05931 R19 2.06920 -0.00384 0.00000 -0.01095 -0.01095 2.05826 R20 2.68393 -0.01589 0.00000 -0.06909 -0.06909 2.61485 A1 1.89769 0.00069 0.00000 0.00203 0.00202 1.89971 A2 1.89326 0.00055 0.00000 0.00265 0.00265 1.89592 A3 1.91884 -0.00046 0.00000 -0.00331 -0.00331 1.91553 A4 1.88262 0.00080 0.00000 0.00303 0.00303 1.88565 A5 1.95423 -0.00109 0.00000 -0.00322 -0.00322 1.95101 A6 1.91587 -0.00042 0.00000 -0.00086 -0.00086 1.91500 A7 1.97255 -0.00090 0.00000 -0.00717 -0.00719 1.96536 A8 1.93953 0.00061 0.00000 -0.00124 -0.00129 1.93825 A9 1.94232 -0.00016 0.00000 0.00258 0.00256 1.94487 A10 1.92856 -0.00010 0.00000 -0.00190 -0.00192 1.92664 A11 1.86428 0.00044 0.00000 -0.00186 -0.00186 1.86242 A12 1.80834 0.00019 0.00000 0.01116 0.01116 1.81950 A13 1.86700 0.00107 0.00000 0.00270 0.00273 1.86973 A14 1.87616 0.00082 0.00000 0.00073 0.00069 1.87685 A15 2.00304 -0.00336 0.00000 -0.01498 -0.01500 1.98804 A16 1.87693 -0.00011 0.00000 0.00400 0.00398 1.88091 A17 1.90937 0.00111 0.00000 0.00792 0.00792 1.91729 A18 1.92651 0.00064 0.00000 0.00067 0.00061 1.92712 A19 1.99155 0.00087 0.00000 0.00031 0.00022 1.99177 A20 2.08456 -0.00215 0.00000 -0.01367 -0.01375 2.07082 A21 1.98997 0.00129 0.00000 -0.00042 -0.00051 1.98945 A22 1.92962 -0.00091 0.00000 -0.00361 -0.00362 1.92600 A23 1.94745 -0.00027 0.00000 -0.00031 -0.00031 1.94714 A24 1.95637 -0.00108 0.00000 -0.00614 -0.00615 1.95022 A25 1.87106 0.00081 0.00000 0.00589 0.00589 1.87695 A26 1.86829 0.00085 0.00000 0.00270 0.00268 1.87097 A27 1.88714 0.00076 0.00000 0.00221 0.00221 1.88935 A28 1.93332 -0.00069 0.00000 -0.00359 -0.00360 1.92972 A29 1.92044 -0.00054 0.00000 -0.00330 -0.00330 1.91714 A30 1.93016 -0.00066 0.00000 -0.00129 -0.00129 1.92887 A31 1.89315 0.00061 0.00000 0.00233 0.00232 1.89546 A32 1.89339 0.00076 0.00000 0.00381 0.00381 1.89720 A33 1.89237 0.00059 0.00000 0.00233 0.00233 1.89470 A34 1.91240 -0.00300 0.00000 0.00438 0.00438 1.91678 A35 1.74519 -0.00046 0.00000 0.00855 0.00855 1.75374 D1 -1.10088 0.00013 0.00000 0.00391 0.00390 -1.09698 D2 1.07893 -0.00021 0.00000 -0.00510 -0.00510 1.07384 D3 3.08460 0.00031 0.00000 0.00947 0.00947 3.09407 D4 1.01055 -0.00003 0.00000 0.00206 0.00206 1.01261 D5 -3.09282 -0.00038 0.00000 -0.00695 -0.00694 -3.09976 D6 -1.08715 0.00014 0.00000 0.00762 0.00763 -1.07952 D7 3.10096 -0.00001 0.00000 0.00321 0.00321 3.10417 D8 -1.00241 -0.00035 0.00000 -0.00580 -0.00579 -1.00820 D9 1.00326 0.00017 0.00000 0.00878 0.00878 1.01203 D10 2.82076 0.00047 0.00000 0.00922 0.00922 2.82999 D11 0.80926 -0.00033 0.00000 0.00292 0.00293 0.81219 D12 -1.34098 0.00050 0.00000 0.01168 0.01167 -1.32931 D13 0.63501 0.00042 0.00000 0.01780 0.01779 0.65279 D14 -1.37650 -0.00038 0.00000 0.01149 0.01150 -1.36500 D15 2.75644 0.00045 0.00000 0.02025 0.02024 2.77668 D16 -1.32065 0.00001 0.00000 0.00663 0.00663 -1.31401 D17 2.95104 -0.00079 0.00000 0.00033 0.00034 2.95138 D18 0.80079 0.00004 0.00000 0.00908 0.00908 0.80987 D19 3.02580 0.00036 0.00000 0.00527 0.00527 3.03107 D20 -1.16422 0.00033 0.00000 0.00374 0.00375 -1.16048 D21 0.92597 0.00030 0.00000 0.00370 0.00371 0.92968 D22 -1.05304 -0.00044 0.00000 -0.00647 -0.00647 -1.05952 D23 1.04012 -0.00046 0.00000 -0.00800 -0.00800 1.03212 D24 3.13032 -0.00049 0.00000 -0.00804 -0.00804 3.12228 D25 0.93833 0.00013 0.00000 -0.00366 -0.00366 0.93466 D26 3.03149 0.00010 0.00000 -0.00519 -0.00519 3.02630 D27 -1.16150 0.00007 0.00000 -0.00523 -0.00523 -1.16673 D28 0.98862 -0.00087 0.00000 -0.01307 -0.01309 0.97553 D29 -1.17193 0.00005 0.00000 -0.00452 -0.00452 -1.17645 D30 3.07419 -0.00011 0.00000 -0.00673 -0.00671 3.06748 D31 -2.10451 -0.00028 0.00000 -0.03306 -0.03303 -2.13754 D32 1.73760 -0.00086 0.00000 -0.01412 -0.01411 1.72349 D33 -0.00634 -0.00036 0.00000 -0.03385 -0.03386 -0.04020 D34 -2.44742 -0.00094 0.00000 -0.01491 -0.01494 -2.46235 D35 2.05564 0.00057 0.00000 -0.02373 -0.02373 2.03191 D36 -0.38544 -0.00002 0.00000 -0.00479 -0.00480 -0.39024 D37 1.20397 0.00007 0.00000 -0.00682 -0.00680 1.19718 D38 -2.99855 0.00030 0.00000 -0.00201 -0.00200 -3.00055 D39 -0.87903 0.00032 0.00000 -0.00374 -0.00374 -0.88277 D40 -1.23770 -0.00036 0.00000 0.01183 0.01182 -1.22588 D41 0.84296 -0.00013 0.00000 0.01663 0.01662 0.85958 D42 2.96248 -0.00011 0.00000 0.01490 0.01488 2.97736 D43 0.94266 -0.00089 0.00000 -0.01076 -0.01076 0.93190 Item Value Threshold Converged? Maximum Force 0.015887 0.000450 NO RMS Force 0.003251 0.000300 NO Maximum Displacement 0.131062 0.001800 NO RMS Displacement 0.033676 0.001200 NO Predicted change in Energy=-1.317752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800677 -0.241410 1.553061 2 1 0 -0.851383 -1.274233 1.897908 3 1 0 0.125048 0.202186 1.908568 4 1 0 -1.630340 0.312817 1.990854 5 6 0 -0.900083 -0.200571 0.034099 6 6 0 0.286627 -0.930011 -0.663547 7 1 0 -0.018983 -1.131042 -1.689589 8 1 0 0.423170 -1.892239 -0.161261 9 6 0 1.574802 -0.145743 -0.657145 10 1 0 1.072107 1.061785 -0.355158 11 1 0 1.985047 0.042850 -1.646157 12 6 0 2.610964 -0.470123 0.382636 13 1 0 3.042512 -1.458616 0.194729 14 1 0 3.426867 0.251429 0.373451 15 1 0 2.184212 -0.490093 1.385333 16 6 0 -2.224989 -0.770995 -0.441534 17 1 0 -2.335476 -0.636604 -1.516892 18 1 0 -2.270594 -1.836561 -0.217876 19 1 0 -3.055679 -0.275762 0.059480 20 8 0 -0.900244 1.142703 -0.453237 21 8 0 0.226037 1.806494 0.000134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090053 0.000000 3 H 1.086338 1.770126 0.000000 4 H 1.089574 1.770351 1.760795 0.000000 5 C 1.522759 2.151490 2.174107 2.150752 0.000000 6 C 2.563153 2.823935 2.814917 3.502175 1.557907 7 H 3.452140 3.685584 3.839920 4.269294 2.147840 8 H 2.676180 2.499319 2.959677 3.702807 2.156596 9 C 3.246084 3.699751 2.967444 4.182716 2.570191 10 H 2.974380 3.772679 2.600056 3.656221 2.373731 11 H 4.251594 4.726567 4.015103 5.135344 3.347609 12 C 3.614069 3.863999 2.993367 4.603045 3.538586 13 H 4.254028 4.254084 3.769231 5.310329 4.141562 14 H 4.416616 4.791141 3.641568 5.309907 4.363710 15 H 2.999923 3.176860 2.234542 3.944886 3.379723 16 C 2.507496 2.759172 3.463053 2.728511 1.518877 17 H 3.454910 3.777561 4.300178 3.701743 2.157789 18 H 2.800247 2.609007 3.797019 3.147736 2.149013 19 H 2.704996 3.039027 3.710066 2.471482 2.157057 20 O 2.439449 3.372218 2.741153 2.682412 1.428944 21 O 2.767604 3.775349 2.495220 3.104863 2.301653 6 7 8 9 10 6 C 0.000000 7 H 1.089300 0.000000 8 H 1.093991 1.763719 0.000000 9 C 1.508149 2.139371 2.149977 0.000000 10 H 2.163177 2.789207 3.030672 1.342394 0.000000 11 H 2.190117 2.322939 2.896367 1.087204 1.881054 12 C 2.590085 3.412852 2.665461 1.503329 2.293286 13 H 2.934444 3.609807 2.678751 2.145576 3.246119 14 H 3.511734 4.247499 3.728730 2.156390 2.594695 15 H 2.827059 3.836669 2.731160 2.159091 2.583489 16 C 2.526418 2.560027 2.889374 3.856921 3.773246 17 H 2.773033 2.374960 3.320313 4.033656 3.980675 18 H 2.749515 2.780907 2.694934 4.223611 4.426387 19 H 3.481641 3.607253 3.842410 4.687410 4.358851 20 O 2.397715 2.734064 3.323785 2.797771 1.976446 21 O 2.816488 3.397693 3.707496 2.462196 1.181803 11 12 13 14 15 11 H 0.000000 12 C 2.184242 0.000000 13 H 2.600287 1.094834 0.000000 14 H 2.490215 1.089229 1.761796 0.000000 15 H 3.084417 1.089916 1.758481 1.765773 0.000000 16 C 4.453971 4.914898 5.350160 5.801123 4.780941 17 H 4.375532 5.301245 5.703341 6.129160 5.373263 18 H 4.866482 5.104643 5.342488 6.096756 4.922250 19 H 5.331006 5.679177 6.213322 6.511522 5.409277 20 O 3.310233 3.953287 4.767813 4.494627 3.944646 21 O 2.985771 3.319212 4.316403 3.578115 3.320774 16 17 18 19 20 16 C 0.000000 17 H 1.089341 0.000000 18 H 1.089739 1.769618 0.000000 19 H 1.089183 1.770268 1.769005 0.000000 20 O 2.327515 2.521346 3.287745 2.630745 0.000000 21 O 3.584138 3.851162 4.421825 3.887026 1.383717 21 21 O 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 6 0 -0.792280 -0.272146 1.554350 2 1 0 -0.842496 -1.312002 1.877450 3 1 0 0.135952 0.162664 1.914148 4 1 0 -1.618815 0.273665 2.008336 5 6 0 -0.899871 -0.198916 0.037163 6 6 0 0.282060 -0.914815 -0.682282 7 1 0 -0.029381 -1.093622 -1.710682 8 1 0 0.420039 -1.887665 -0.201303 9 6 0 1.571298 -0.132433 -0.666244 10 1 0 1.071864 1.069018 -0.335937 11 1 0 1.976423 0.076633 -1.653249 12 6 0 2.612651 -0.480102 0.360746 13 1 0 3.041851 -1.464905 0.149531 14 1 0 3.429457 0.240486 0.362443 15 1 0 2.191319 -0.520855 1.365104 16 6 0 -2.228100 -0.757485 -0.443250 17 1 0 -2.344240 -0.600137 -1.514892 18 1 0 -2.273915 -1.827506 -0.242034 19 1 0 -3.055397 -0.271996 0.072694 20 8 0 -0.900881 1.154410 -0.421518 21 8 0 0.228730 1.807040 0.039704 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8605071 1.5492279 1.3792960 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 425.1249733225 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 = 425.1109428301 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-15-ts08.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.009725 -0.002671 0.000251 Ang= -1.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -386.779807825 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, 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 6 0.000039769 0.000038188 0.000083672 2 1 0.000018364 -0.000016994 -0.000004272 3 1 -0.000079140 0.000033099 0.000028476 4 1 -0.000031532 0.000005919 0.000026038 5 6 -0.000146841 -0.000479212 0.000188808 6 6 -0.000014563 -0.000226947 0.000007111 7 1 -0.000035353 0.000077480 -0.000055884 8 1 -0.000040710 -0.000073700 -0.000076494 9 6 0.000312940 -0.000194539 -0.000178654 10 1 0.000214486 0.000122984 -0.000116148 11 1 0.000098826 -0.000212036 -0.000049715 12 6 0.000155916 -0.000146764 0.000032198 13 1 0.000063647 -0.000051059 0.000008809 14 1 0.000025799 0.000052176 0.000009846 15 1 -0.000015196 -0.000004043 0.000001567 16 6 -0.000113005 -0.000085834 0.000026390 17 1 -0.000008522 0.000005487 -0.000027570 18 1 0.000008682 -0.000024160 -0.000008204 19 1 -0.000035363 -0.000000174 0.000024904 20 8 -0.000989320 -0.000237025 -0.000682761 21 8 0.000571114 0.001417154 0.000761883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417154 RMS 0.000286737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002207986 RMS 0.000437518 Search for a saddle point. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.19118 -0.00011 0.00183 0.00232 0.00305 Eigenvalues --- 0.01130 0.02394 0.03093 0.03713 0.04164 Eigenvalues --- 0.04345 0.04459 0.04483 0.04542 0.04723 Eigenvalues --- 0.05565 0.05680 0.07165 0.07448 0.07721 Eigenvalues --- 0.09860 0.10925 0.11537 0.11849 0.12060 Eigenvalues --- 0.12339 0.13442 0.14098 0.14370 0.14722 Eigenvalues --- 0.15026 0.15244 0.18793 0.18968 0.21372 Eigenvalues --- 0.22637 0.23860 0.25788 0.27495 0.28308 Eigenvalues --- 0.30479 0.31296 0.31623 0.31985 0.32911 Eigenvalues --- 0.32951 0.33020 0.33121 0.33185 0.33319 Eigenvalues --- 0.33404 0.33631 0.33745 0.34363 0.50180 Eigenvalues --- 0.66207 1.18897 Eigenvectors required to have negative eigenvalues: R13 R20 A15 A11 A34 1 0.93566 -0.14596 -0.11599 -0.08642 -0.08372 D43 D33 A18 D39 D41 1 -0.07297 -0.06694 0.05855 -0.05433 0.05227 RFO step: Lambda0=4.989466023D-06 Lambda=-2.74662336D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14084928 RMS(Int)= 0.01689741 Iteration 2 RMS(Cart)= 0.02502282 RMS(Int)= 0.00047326 Iteration 3 RMS(Cart)= 0.00051318 RMS(Int)= 0.00008576 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05990 0.00001 0.00000 -0.00071 -0.00071 2.05919 R2 2.05288 -0.00004 0.00000 -0.00344 -0.00344 2.04944 R3 2.05900 0.00004 0.00000 -0.00040 -0.00040 2.05860 R4 2.87760 0.00013 0.00000 -0.00134 -0.00134 2.87625 R5 2.94402 0.00092 0.00000 -0.00790 -0.00790 2.93612 R6 2.87026 0.00016 0.00000 0.00049 0.00049 2.87075 R7 2.70031 0.00124 0.00000 0.00754 0.00754 2.70786 R8 2.05848 0.00005 0.00000 -0.00133 -0.00133 2.05714 R9 2.06734 0.00002 0.00000 0.00141 0.00141 2.06875 R10 2.84999 0.00026 0.00000 -0.00180 -0.00180 2.84819 R11 2.05452 0.00005 0.00000 -0.00023 -0.00023 2.05429 R12 2.84088 0.00023 0.00000 0.00371 0.00371 2.84459 R13 2.23328 0.00011 0.00000 0.00817 0.00817 2.24145 R14 2.06894 0.00007 0.00000 -0.00081 -0.00081 2.06813 R15 2.05834 0.00005 0.00000 0.00012 0.00012 2.05847 R16 2.05964 0.00001 0.00000 -0.00450 -0.00450 2.05514 R17 2.05856 0.00003 0.00000 -0.00067 -0.00067 2.05788 R18 2.05931 0.00002 0.00000 -0.00091 -0.00091 2.05840 R19 2.05826 0.00004 0.00000 -0.00107 -0.00107 2.05719 R20 2.61485 0.00159 0.00000 0.01360 0.01360 2.62845 A1 1.89971 -0.00001 0.00000 0.00515 0.00514 1.90485 A2 1.89592 0.00000 0.00000 -0.00207 -0.00207 1.89385 A3 1.91553 -0.00002 0.00000 0.00330 0.00329 1.91882 A4 1.88565 -0.00004 0.00000 -0.00395 -0.00396 1.88169 A5 1.95101 0.00006 0.00000 -0.00071 -0.00072 1.95029 A6 1.91500 0.00000 0.00000 -0.00183 -0.00183 1.91317 A7 1.96536 0.00006 0.00000 0.02555 0.02559 1.99095 A8 1.93825 0.00025 0.00000 -0.00577 -0.00572 1.93253 A9 1.94487 -0.00028 0.00000 0.00249 0.00260 1.94747 A10 1.92664 -0.00055 0.00000 -0.01207 -0.01209 1.91455 A11 1.86242 0.00079 0.00000 -0.02123 -0.02126 1.84116 A12 1.81950 -0.00027 0.00000 0.00892 0.00878 1.82827 A13 1.86973 -0.00056 0.00000 -0.02054 -0.02063 1.84910 A14 1.87685 -0.00051 0.00000 0.01444 0.01440 1.89125 A15 1.98804 0.00180 0.00000 -0.00172 -0.00188 1.98616 A16 1.88091 0.00022 0.00000 0.00459 0.00471 1.88562 A17 1.91729 -0.00042 0.00000 -0.00766 -0.00785 1.90944 A18 1.92712 -0.00059 0.00000 0.01080 0.01072 1.93784 A19 1.99177 -0.00003 0.00000 -0.01197 -0.01241 1.97936 A20 2.07082 0.00006 0.00000 0.00483 0.00452 2.07533 A21 1.98945 -0.00009 0.00000 -0.02526 -0.02557 1.96388 A22 1.92600 0.00007 0.00000 -0.00766 -0.00768 1.91833 A23 1.94714 -0.00002 0.00000 -0.00342 -0.00344 1.94370 A24 1.95022 -0.00003 0.00000 0.01103 0.01103 1.96125 A25 1.87695 -0.00001 0.00000 -0.00178 -0.00182 1.87513 A26 1.87097 -0.00001 0.00000 0.00239 0.00241 1.87338 A27 1.88935 0.00000 0.00000 -0.00068 -0.00068 1.88866 A28 1.92972 0.00000 0.00000 0.00152 0.00151 1.93124 A29 1.91714 -0.00001 0.00000 -0.00333 -0.00333 1.91381 A30 1.92887 0.00002 0.00000 0.00156 0.00156 1.93043 A31 1.89546 0.00000 0.00000 -0.00033 -0.00033 1.89514 A32 1.89720 0.00000 0.00000 0.00039 0.00038 1.89758 A33 1.89470 0.00000 0.00000 0.00018 0.00018 1.89489 A34 1.91678 0.00221 0.00000 0.00608 0.00608 1.92286 A35 1.75374 0.00040 0.00000 0.01315 0.01315 1.76690 D1 -1.09698 0.00046 0.00000 0.14764 0.14767 -0.94931 D2 1.07384 -0.00003 0.00000 0.14649 0.14652 1.22036 D3 3.09407 -0.00039 0.00000 0.15549 0.15543 -3.03369 D4 1.01261 0.00048 0.00000 0.15592 0.15595 1.16856 D5 -3.09976 -0.00001 0.00000 0.15477 0.15480 -2.94495 D6 -1.07952 -0.00037 0.00000 0.16377 0.16371 -0.91581 D7 3.10417 0.00047 0.00000 0.14929 0.14932 -3.02969 D8 -1.00820 -0.00002 0.00000 0.14814 0.14817 -0.86002 D9 1.01203 -0.00038 0.00000 0.15714 0.15708 1.16912 D10 2.82999 -0.00015 0.00000 0.18766 0.18762 3.01761 D11 0.81219 0.00012 0.00000 0.18546 0.18554 0.99773 D12 -1.32931 0.00006 0.00000 0.16226 0.16232 -1.16699 D13 0.65279 -0.00010 0.00000 0.18553 0.18554 0.83834 D14 -1.36500 0.00017 0.00000 0.18332 0.18346 -1.18154 D15 2.77668 0.00011 0.00000 0.16012 0.16025 2.93692 D16 -1.31401 0.00007 0.00000 0.19210 0.19190 -1.12211 D17 2.95138 0.00034 0.00000 0.18990 0.18982 3.14120 D18 0.80987 0.00028 0.00000 0.16670 0.16660 0.97647 D19 3.03107 -0.00008 0.00000 -0.00756 -0.00755 3.02351 D20 -1.16048 -0.00008 0.00000 -0.00914 -0.00914 -1.16961 D21 0.92968 -0.00008 0.00000 -0.01006 -0.01005 0.91963 D22 -1.05952 -0.00023 0.00000 0.01245 0.01249 -1.04703 D23 1.03212 -0.00023 0.00000 0.01087 0.01091 1.04303 D24 3.12228 -0.00024 0.00000 0.00996 0.00999 3.13227 D25 0.93466 0.00029 0.00000 -0.01282 -0.01287 0.92180 D26 3.02630 0.00029 0.00000 -0.01440 -0.01445 3.01186 D27 -1.16673 0.00029 0.00000 -0.01532 -0.01536 -1.18209 D28 0.97553 -0.00038 0.00000 0.00916 0.00914 0.98468 D29 -1.17645 -0.00080 0.00000 -0.00987 -0.00989 -1.18634 D30 3.06748 -0.00039 0.00000 0.00891 0.00896 3.07643 D31 -2.13754 -0.00008 0.00000 -0.26189 -0.26190 -2.39945 D32 1.72349 0.00004 0.00000 -0.20842 -0.20842 1.51508 D33 -0.04020 0.00011 0.00000 -0.29500 -0.29499 -0.33519 D34 -2.46235 0.00023 0.00000 -0.24153 -0.24150 -2.70385 D35 2.03191 -0.00025 0.00000 -0.28747 -0.28750 1.74441 D36 -0.39024 -0.00013 0.00000 -0.23400 -0.23402 -0.62425 D37 1.19718 -0.00003 0.00000 0.10559 0.10567 1.30285 D38 -3.00055 -0.00002 0.00000 0.09605 0.09616 -2.90439 D39 -0.88277 -0.00005 0.00000 0.10054 0.10064 -0.78213 D40 -1.22588 0.00007 0.00000 0.15382 0.15371 -1.07217 D41 0.85958 0.00008 0.00000 0.14428 0.14419 1.00378 D42 2.97736 0.00005 0.00000 0.14876 0.14867 3.12604 D43 0.93190 0.00038 0.00000 -0.04132 -0.04132 0.89058 Item Value Threshold Converged? Maximum Force 0.002208 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.567518 0.001800 NO RMS Displacement 0.147125 0.001200 NO Predicted change in Energy=-2.676686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695150 -0.220311 1.529806 2 1 0 -0.551065 -1.246702 1.866187 3 1 0 0.152245 0.379148 1.844051 4 1 0 -1.584829 0.180628 2.013988 5 6 0 -0.877982 -0.190001 0.019083 6 6 0 0.265571 -0.883500 -0.771746 7 1 0 -0.056748 -0.899450 -1.811406 8 1 0 0.345431 -1.919025 -0.425684 9 6 0 1.592072 -0.175262 -0.669582 10 1 0 1.067152 1.097963 -0.460438 11 1 0 2.124276 -0.116492 -1.615656 12 6 0 2.502365 -0.498219 0.484959 13 1 0 2.969854 -1.475384 0.328993 14 1 0 3.302314 0.235399 0.576865 15 1 0 1.970046 -0.541146 1.432337 16 6 0 -2.213665 -0.798196 -0.373118 17 1 0 -2.396328 -0.669092 -1.438883 18 1 0 -2.211170 -1.863923 -0.147954 19 1 0 -3.025466 -0.328932 0.179922 20 8 0 -0.928121 1.152669 -0.478941 21 8 0 0.218145 1.846088 -0.104927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089675 0.000000 3 H 1.084518 1.771588 0.000000 4 H 1.089363 1.768555 1.756621 0.000000 5 C 1.522048 2.152971 2.171591 2.148638 0.000000 6 C 2.580688 2.785229 2.906806 3.509510 1.553726 7 H 3.468787 3.726878 3.878254 4.258549 2.128012 8 H 2.791483 2.551156 3.235833 3.753191 2.164273 9 C 3.173440 3.488716 2.949376 4.173835 2.564301 10 H 2.967259 3.678215 2.581554 3.741295 2.381666 11 H 4.225385 4.534099 4.012996 5.198082 3.419259 12 C 3.375359 3.433869 2.853063 4.416324 3.426191 13 H 4.055788 3.848653 3.697784 5.130957 4.068672 14 H 4.134669 4.325217 3.398434 5.094358 4.238745 15 H 2.686207 2.653684 2.078666 3.673747 3.198727 16 C 2.502191 2.824869 3.449566 2.655524 1.519135 17 H 3.450873 3.829114 4.286221 3.647310 2.158835 18 H 2.795470 2.682102 3.819055 3.040803 2.146464 19 H 2.695247 3.131845 3.656303 2.387234 2.157976 20 O 2.444261 3.376208 2.676157 2.755145 1.432936 21 O 2.788632 3.747309 2.440241 3.242572 2.315714 6 7 8 9 10 6 C 0.000000 7 H 1.088594 0.000000 8 H 1.094736 1.766778 0.000000 9 C 1.507197 2.132326 2.157384 0.000000 10 H 2.160009 2.660436 3.102306 1.392976 0.000000 11 H 2.180658 2.325555 2.798115 1.087085 1.981651 12 C 2.594417 3.461696 2.738672 1.505290 2.345508 13 H 2.979110 3.751443 2.766578 2.141437 3.296299 14 H 3.506065 4.274929 3.793389 2.155737 2.610740 15 H 2.807209 3.841633 2.826688 2.166748 2.661671 16 C 2.512527 2.594458 2.794278 3.867760 3.790356 17 H 2.752589 2.380226 3.179016 4.091824 4.009430 18 H 2.735798 2.887701 2.572232 4.193843 4.429199 19 H 3.470468 3.619968 3.775990 4.697545 4.381280 20 O 2.378365 2.597296 3.325669 2.855016 1.996108 21 O 2.810258 3.244321 3.780894 2.508459 1.186125 11 12 13 14 15 11 H 0.000000 12 C 2.168237 0.000000 13 H 2.518581 1.094405 0.000000 14 H 2.513712 1.089293 1.760326 0.000000 15 H 3.081295 1.087534 1.757777 1.763460 0.000000 16 C 4.563590 4.802835 5.274505 5.691819 4.563900 17 H 4.557684 5.265697 5.707136 6.111944 5.227379 18 H 4.899363 4.948044 5.217418 5.943990 4.661505 19 H 5.457937 5.538829 6.105771 6.365283 5.154486 20 O 3.495714 3.927183 4.770076 4.455635 3.862818 21 O 3.125278 3.325869 4.335016 3.545597 3.336350 16 17 18 19 20 16 C 0.000000 17 H 1.088984 0.000000 18 H 1.089256 1.768728 0.000000 19 H 1.088616 1.769761 1.768270 0.000000 20 O 2.338738 2.529019 3.294783 2.651057 0.000000 21 O 3.602480 3.865364 4.434817 3.915720 1.390913 21 21 O 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 6 0 -0.653227 -0.408605 1.524793 2 1 0 -0.493760 -1.465663 1.735957 3 1 0 0.197459 0.158550 1.886523 4 1 0 -1.533478 -0.075337 2.073248 5 6 0 -0.873420 -0.204810 0.032610 6 6 0 0.255106 -0.790543 -0.860370 7 1 0 -0.092604 -0.688774 -1.886906 8 1 0 0.350670 -1.858425 -0.639137 9 6 0 1.578759 -0.086032 -0.707897 10 1 0 1.050301 1.149088 -0.339666 11 1 0 2.087078 0.087432 -1.653029 12 6 0 2.519440 -0.531994 0.379365 13 1 0 2.989734 -1.479811 0.099743 14 1 0 3.316284 0.193768 0.537061 15 1 0 2.010929 -0.689876 1.327637 16 6 0 -2.214093 -0.776361 -0.395990 17 1 0 -2.423846 -0.526129 -1.434872 18 1 0 -2.198636 -1.860952 -0.296484 19 1 0 -3.015272 -0.382471 0.226943 20 8 0 -0.945154 1.186065 -0.304474 21 8 0 0.205122 1.842519 0.120464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7865597 1.5913348 1.4097171 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 425.7252913727 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 = 425.7110508540 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.34D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-15-ts08.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999129 -0.040296 -0.009858 -0.004501 Ang= -4.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 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) = -386.778221535 A.U. after 17 cycles NFock= 17 Conv=0.52D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, 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 6 -0.001459596 0.000029760 0.000199108 2 1 0.000058352 -0.000268590 0.000403486 3 1 0.000199686 0.000306862 0.000066270 4 1 -0.000198576 0.000021262 0.000085857 5 6 0.000735032 -0.000282089 -0.001094948 6 6 0.000596036 0.002312780 0.001727102 7 1 0.000354670 -0.001519958 -0.000678741 8 1 0.000452075 0.000003486 0.000853517 9 6 -0.001592965 -0.001848870 0.000450281 10 1 -0.003524629 0.002121655 0.001775626 11 1 -0.001032980 0.003877328 -0.000632700 12 6 -0.000433892 0.001056521 -0.000062092 13 1 0.000153319 -0.000296073 -0.000202581 14 1 0.000450622 -0.000062722 -0.000189886 15 1 0.000505665 -0.000056038 -0.000055439 16 6 -0.000091529 0.001117807 -0.000728065 17 1 -0.000090921 -0.000114687 -0.000343437 18 1 -0.000188083 -0.000249075 0.000278257 19 1 -0.000270954 0.000263577 -0.000100948 20 8 -0.000384569 0.000555435 0.001151211 21 8 0.005763237 -0.006968371 -0.002901879 ------------------------------------------------------------------- Cartesian Forces: Max 0.006968371 RMS 0.001572905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011978132 RMS 0.002070184 Search for a saddle point. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.19118 0.00050 0.00197 0.00255 0.00526 Eigenvalues --- 0.01130 0.02408 0.03093 0.03717 0.04180 Eigenvalues --- 0.04345 0.04461 0.04484 0.04545 0.04742 Eigenvalues --- 0.05565 0.05682 0.07165 0.07447 0.07721 Eigenvalues --- 0.09855 0.10923 0.11537 0.11849 0.12060 Eigenvalues --- 0.12339 0.13443 0.14099 0.14370 0.14722 Eigenvalues --- 0.15032 0.15244 0.18792 0.18972 0.21375 Eigenvalues --- 0.22636 0.23861 0.25789 0.27495 0.28308 Eigenvalues --- 0.30479 0.31298 0.31623 0.31985 0.32911 Eigenvalues --- 0.32951 0.33020 0.33121 0.33185 0.33319 Eigenvalues --- 0.33405 0.33632 0.33746 0.34363 0.50184 Eigenvalues --- 0.66204 1.19280 Eigenvectors required to have negative eigenvalues: R13 R20 A15 A11 A34 1 -0.93565 0.14597 0.11627 0.08606 0.08376 D43 D33 A18 D39 D41 1 0.07297 0.06673 -0.05960 0.05406 -0.05196 RFO step: Lambda0=4.138321630D-10 Lambda=-2.63626514D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08662626 RMS(Int)= 0.00222515 Iteration 2 RMS(Cart)= 0.00408167 RMS(Int)= 0.00005571 Iteration 3 RMS(Cart)= 0.00000830 RMS(Int)= 0.00005540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 0.00038 0.00000 0.00109 0.00109 2.06027 R2 2.04944 0.00035 0.00000 0.00305 0.00305 2.05249 R3 2.05860 0.00021 0.00000 0.00068 0.00068 2.05928 R4 2.87625 0.00058 0.00000 0.00163 0.00163 2.87788 R5 2.93612 -0.00256 0.00000 0.00486 0.00486 2.94097 R6 2.87075 0.00039 0.00000 0.00041 0.00041 2.87116 R7 2.70786 -0.00409 0.00000 -0.00103 -0.00103 2.70683 R8 2.05714 0.00057 0.00000 0.00236 0.00236 2.05951 R9 2.06875 0.00030 0.00000 -0.00064 -0.00064 2.06811 R10 2.84819 -0.00051 0.00000 -0.00036 -0.00036 2.84783 R11 2.05429 0.00025 0.00000 0.00072 0.00072 2.05501 R12 2.84459 -0.00012 0.00000 -0.00164 -0.00164 2.84295 R13 2.24145 -0.00439 0.00000 -0.00160 -0.00160 2.23985 R14 2.06813 0.00036 0.00000 0.00120 0.00120 2.06933 R15 2.05847 0.00027 0.00000 0.00087 0.00087 2.05933 R16 2.05514 -0.00029 0.00000 0.00221 0.00221 2.05735 R17 2.05788 0.00034 0.00000 0.00094 0.00094 2.05883 R18 2.05840 0.00030 0.00000 0.00124 0.00124 2.05964 R19 2.05719 0.00027 0.00000 0.00100 0.00100 2.05819 R20 2.62845 -0.00087 0.00000 -0.00867 -0.00867 2.61977 A1 1.90485 -0.00010 0.00000 -0.00176 -0.00176 1.90309 A2 1.89385 -0.00017 0.00000 -0.00005 -0.00006 1.89378 A3 1.91882 0.00048 0.00000 0.00274 0.00273 1.92155 A4 1.88169 0.00002 0.00000 0.00291 0.00291 1.88460 A5 1.95029 -0.00014 0.00000 -0.00619 -0.00619 1.94410 A6 1.91317 -0.00010 0.00000 0.00249 0.00249 1.91566 A7 1.99095 0.00172 0.00000 -0.00762 -0.00764 1.98331 A8 1.93253 -0.00216 0.00000 0.00458 0.00459 1.93712 A9 1.94747 0.00085 0.00000 -0.00616 -0.00614 1.94133 A10 1.91455 0.00237 0.00000 0.00867 0.00868 1.92323 A11 1.84116 -0.00481 0.00000 0.00775 0.00774 1.84890 A12 1.82827 0.00202 0.00000 -0.00701 -0.00703 1.82124 A13 1.84910 0.00133 0.00000 0.00526 0.00527 1.85437 A14 1.89125 0.00289 0.00000 0.00056 0.00055 1.89180 A15 1.98616 -0.00624 0.00000 0.00479 0.00478 1.99094 A16 1.88562 -0.00097 0.00000 -0.00677 -0.00677 1.87884 A17 1.90944 0.00037 0.00000 -0.00510 -0.00511 1.90433 A18 1.93784 0.00275 0.00000 0.00083 0.00082 1.93866 A19 1.97936 -0.00044 0.00000 0.00953 0.00918 1.98854 A20 2.07533 0.00243 0.00000 0.00304 0.00278 2.07812 A21 1.96388 -0.00065 0.00000 0.01721 0.01693 1.98081 A22 1.91833 -0.00039 0.00000 0.00508 0.00508 1.92341 A23 1.94370 -0.00004 0.00000 0.00115 0.00115 1.94484 A24 1.96125 0.00075 0.00000 -0.00630 -0.00630 1.95496 A25 1.87513 -0.00014 0.00000 -0.00215 -0.00216 1.87297 A26 1.87338 -0.00010 0.00000 0.00055 0.00056 1.87394 A27 1.88866 -0.00011 0.00000 0.00176 0.00176 1.89042 A28 1.93124 0.00011 0.00000 0.00067 0.00067 1.93191 A29 1.91381 0.00013 0.00000 0.00250 0.00250 1.91631 A30 1.93043 0.00003 0.00000 -0.00190 -0.00190 1.92852 A31 1.89514 -0.00006 0.00000 0.00028 0.00028 1.89541 A32 1.89758 -0.00013 0.00000 -0.00070 -0.00070 1.89688 A33 1.89489 -0.00008 0.00000 -0.00087 -0.00086 1.89402 A34 1.92286 -0.01198 0.00000 -0.00491 -0.00491 1.91795 A35 1.76690 -0.00117 0.00000 -0.00516 -0.00516 1.76174 D1 -0.94931 -0.00238 0.00000 -0.00299 -0.00297 -0.95228 D2 1.22036 0.00036 0.00000 0.00643 0.00644 1.22679 D3 -3.03369 0.00204 0.00000 -0.00318 -0.00319 -3.03688 D4 1.16856 -0.00227 0.00000 -0.00747 -0.00745 1.16111 D5 -2.94495 0.00047 0.00000 0.00195 0.00195 -2.94300 D6 -0.91581 0.00215 0.00000 -0.00766 -0.00768 -0.92349 D7 -3.02969 -0.00240 0.00000 -0.00612 -0.00611 -3.03580 D8 -0.86002 0.00034 0.00000 0.00330 0.00329 -0.85673 D9 1.16912 0.00202 0.00000 -0.00631 -0.00634 1.16278 D10 3.01761 0.00036 0.00000 -0.10151 -0.10152 2.91609 D11 0.99773 -0.00056 0.00000 -0.09662 -0.09661 0.90112 D12 -1.16699 -0.00195 0.00000 -0.10146 -0.10146 -1.26845 D13 0.83834 0.00006 0.00000 -0.10878 -0.10876 0.72958 D14 -1.18154 -0.00086 0.00000 -0.10388 -0.10385 -1.28539 D15 2.93692 -0.00225 0.00000 -0.10872 -0.10869 2.82823 D16 -1.12211 -0.00092 0.00000 -0.10846 -0.10849 -1.23060 D17 3.14120 -0.00185 0.00000 -0.10356 -0.10358 3.03761 D18 0.97647 -0.00323 0.00000 -0.10840 -0.10842 0.86805 D19 3.02351 -0.00034 0.00000 0.01976 0.01974 3.04326 D20 -1.16961 -0.00027 0.00000 0.02212 0.02211 -1.14751 D21 0.91963 -0.00027 0.00000 0.02145 0.02143 0.94106 D22 -1.04703 0.00205 0.00000 0.01965 0.01968 -1.02735 D23 1.04303 0.00213 0.00000 0.02202 0.02204 1.06507 D24 3.13227 0.00213 0.00000 0.02134 0.02137 -3.12955 D25 0.92180 -0.00142 0.00000 0.02884 0.02883 0.95062 D26 3.01186 -0.00135 0.00000 0.03120 0.03119 3.04304 D27 -1.18209 -0.00135 0.00000 0.03053 0.03052 -1.15157 D28 0.98468 0.00294 0.00000 0.01012 0.01008 0.99476 D29 -1.18634 0.00352 0.00000 0.01808 0.01808 -1.16826 D30 3.07643 0.00204 0.00000 0.00809 0.00812 3.08455 D31 -2.39945 0.00316 0.00000 0.16537 0.16539 -2.23406 D32 1.51508 0.00189 0.00000 0.12167 0.12167 1.63675 D33 -0.33519 0.00112 0.00000 0.17157 0.17156 -0.16363 D34 -2.70385 -0.00015 0.00000 0.12786 0.12785 -2.57601 D35 1.74441 0.00185 0.00000 0.16047 0.16047 1.90488 D36 -0.62425 0.00058 0.00000 0.11676 0.11676 -0.50750 D37 1.30285 0.00073 0.00000 -0.00242 -0.00236 1.30049 D38 -2.90439 0.00028 0.00000 -0.00109 -0.00102 -2.90541 D39 -0.78213 0.00065 0.00000 -0.00246 -0.00240 -0.78453 D40 -1.07217 -0.00060 0.00000 -0.04267 -0.04274 -1.11491 D41 1.00378 -0.00105 0.00000 -0.04134 -0.04140 0.96237 D42 3.12604 -0.00069 0.00000 -0.04272 -0.04278 3.08326 D43 0.89058 -0.00156 0.00000 0.02053 0.02053 0.91112 Item Value Threshold Converged? Maximum Force 0.011978 0.000450 NO RMS Force 0.002070 0.000300 NO Maximum Displacement 0.280102 0.001800 NO RMS Displacement 0.086943 0.001200 NO Predicted change in Energy=-1.633202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767913 -0.229438 1.551911 2 1 0 -0.658250 -1.257438 1.898083 3 1 0 0.084641 0.351587 1.891383 4 1 0 -1.664758 0.193817 2.003602 5 6 0 -0.892146 -0.198733 0.034390 6 6 0 0.275079 -0.918141 -0.701880 7 1 0 -0.041831 -1.031059 -1.738498 8 1 0 0.385183 -1.920862 -0.277461 9 6 0 1.581178 -0.167306 -0.664261 10 1 0 1.085875 1.044860 -0.404120 11 1 0 2.036996 -0.025754 -1.641388 12 6 0 2.574419 -0.482442 0.420843 13 1 0 3.065798 -1.439660 0.217377 14 1 0 3.354296 0.276451 0.479434 15 1 0 2.100173 -0.561720 1.397615 16 6 0 -2.226558 -0.770271 -0.414068 17 1 0 -2.352311 -0.655577 -1.490175 18 1 0 -2.274541 -1.831331 -0.169609 19 1 0 -3.047723 -0.261812 0.089318 20 8 0 -0.898379 1.146203 -0.458414 21 8 0 0.249721 1.804886 -0.046227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090250 0.000000 3 H 1.086130 1.772257 0.000000 4 H 1.089725 1.769275 1.760080 0.000000 5 C 1.522908 2.156134 2.169191 2.151470 0.000000 6 C 2.577154 2.783169 2.893698 3.509851 1.556295 7 H 3.463609 3.695394 3.886353 4.258818 2.135166 8 H 2.745387 2.502373 3.155667 3.725235 2.166691 9 C 3.230094 3.573378 3.006690 4.217108 2.570298 10 H 2.981010 3.693600 2.598544 3.753316 2.377263 11 H 4.255133 4.616194 4.053954 5.199726 3.379057 12 C 3.537586 3.637720 3.009500 4.575268 3.499559 13 H 4.235913 4.089806 3.859814 5.313851 4.151952 14 H 4.289376 4.523926 3.562288 5.246029 4.296061 15 H 2.891390 2.888493 2.267225 3.887514 3.308189 16 C 2.507034 2.836011 3.451856 2.662746 1.519350 17 H 3.456327 3.835670 4.288129 3.660694 2.159881 18 H 2.792780 2.686465 3.818188 3.032475 2.148955 19 H 2.708830 3.157924 3.665433 2.405135 2.157199 20 O 2.439429 3.374645 2.668199 2.748799 1.432392 21 O 2.779946 3.739329 2.427686 3.234590 2.307563 6 7 8 9 10 6 C 0.000000 7 H 1.089843 0.000000 8 H 1.094397 1.763156 0.000000 9 C 1.507004 2.129369 2.157540 0.000000 10 H 2.144626 2.713250 3.050004 1.335045 0.000000 11 H 2.187094 2.311187 2.860108 1.087467 1.892532 12 C 2.595632 3.436349 2.710985 1.504424 2.286697 13 H 2.984146 3.694557 2.768053 2.144823 3.237158 14 H 3.507724 4.261746 3.770506 2.156133 2.552813 15 H 2.804618 3.826704 2.755783 2.162464 2.618425 16 C 2.522477 2.568104 2.857221 3.863291 3.777170 17 H 2.755636 2.353927 3.250461 4.048812 3.986493 18 H 2.760035 2.843738 2.663415 4.228502 4.429431 19 H 3.478186 3.601117 3.830381 4.690792 4.363199 20 O 2.387005 2.666976 3.329739 2.813517 1.987582 21 O 2.800964 3.315323 3.735374 2.458512 1.185276 11 12 13 14 15 11 H 0.000000 12 C 2.179492 0.000000 13 H 2.551973 1.095042 0.000000 14 H 2.514854 1.089752 1.759813 0.000000 15 H 3.086549 1.088704 1.759594 1.765903 0.000000 16 C 4.498723 4.881527 5.371763 5.748035 4.695348 17 H 4.436841 5.287215 5.734669 6.108470 5.307801 18 H 4.900570 5.067598 5.368648 6.045479 4.817284 19 H 5.376377 5.636229 6.227268 6.436441 5.320002 20 O 3.374809 3.935214 4.781012 4.440864 3.918311 21 O 3.014985 3.294578 4.304283 3.500117 3.333118 16 17 18 19 20 16 C 0.000000 17 H 1.089484 0.000000 18 H 1.089913 1.769842 0.000000 19 H 1.089146 1.770154 1.768684 0.000000 20 O 2.332145 2.534731 3.292861 2.627203 0.000000 21 O 3.591476 3.861274 4.428227 3.893938 1.386325 21 21 O 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 6 0 -0.755337 -0.317634 1.549900 2 1 0 -0.642129 -1.363750 1.835329 3 1 0 0.100244 0.243596 1.914155 4 1 0 -1.647971 0.078224 2.033636 5 6 0 -0.893954 -0.199819 0.037897 6 6 0 0.266429 -0.874758 -0.749519 7 1 0 -0.060261 -0.928136 -1.787875 8 1 0 0.380813 -1.900136 -0.384525 9 6 0 1.572629 -0.126276 -0.681123 10 1 0 1.079497 1.068526 -0.347036 11 1 0 2.019130 0.071596 -1.652754 12 6 0 2.576193 -0.502486 0.374632 13 1 0 3.065871 -1.446023 0.111822 14 1 0 3.356391 0.252412 0.469398 15 1 0 2.111245 -0.638181 1.349664 16 6 0 -2.232406 -0.745700 -0.430061 17 1 0 -2.368382 -0.569418 -1.496555 18 1 0 -2.277793 -1.819099 -0.246583 19 1 0 -3.048897 -0.267690 0.109466 20 8 0 -0.905209 1.171223 -0.376666 21 8 0 0.246574 1.806041 0.061854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8460659 1.5601913 1.3922872 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 425.4283117428 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 = 425.4142256113 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-15-ts08.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999627 0.025716 0.007307 0.005504 Ang= 3.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 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) = -386.779512575 A.U. after 16 cycles NFock= 16 Conv=0.24D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7581, 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 6 0.000073799 -0.000539052 0.000071540 2 1 -0.000160756 0.000090629 0.000015707 3 1 0.000466379 -0.000409460 -0.000013665 4 1 0.000166734 0.000159674 0.000001142 5 6 0.000215584 0.000338621 0.000107696 6 6 -0.000527807 -0.000268760 -0.001888331 7 1 0.000017508 -0.000920413 0.000236747 8 1 0.000061523 0.000432724 0.000893802 9 6 0.000664531 -0.000501731 0.000532881 10 1 0.001054476 -0.000387649 -0.000596861 11 1 -0.000254183 0.000452250 0.000004749 12 6 0.000345532 -0.000670411 -0.000520662 13 1 -0.000200414 -0.000012197 0.000238088 14 1 -0.000028317 -0.000080100 -0.000001311 15 1 -0.000339545 0.000252364 0.000302719 16 6 0.000135030 -0.000008110 -0.000322152 17 1 0.000033366 -0.000073590 0.000052005 18 1 0.000014448 0.000056857 0.000064826 19 1 0.000051551 0.000038925 -0.000041510 20 8 0.000514277 0.000291567 0.000288396 21 8 -0.002303716 0.001757862 0.000574193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303716 RMS 0.000565418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004530299 RMS 0.000725807 Search for a saddle point. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.19118 -0.00052 0.00189 0.00246 0.00543 Eigenvalues --- 0.01130 0.02415 0.03094 0.03720 0.04218 Eigenvalues --- 0.04347 0.04467 0.04488 0.04555 0.04823 Eigenvalues --- 0.05566 0.05693 0.07166 0.07448 0.07725 Eigenvalues --- 0.09860 0.10934 0.11549 0.11850 0.12063 Eigenvalues --- 0.12339 0.13451 0.14099 0.14375 0.14722 Eigenvalues --- 0.15057 0.15244 0.18793 0.18996 0.21379 Eigenvalues --- 0.22647 0.23862 0.25789 0.27495 0.28308 Eigenvalues --- 0.30483 0.31301 0.31624 0.31986 0.32911 Eigenvalues --- 0.32952 0.33021 0.33121 0.33185 0.33319 Eigenvalues --- 0.33407 0.33632 0.33748 0.34364 0.50205 Eigenvalues --- 0.66205 1.19529 Eigenvectors required to have negative eigenvalues: R13 R20 A15 A11 A34 1 0.93564 -0.14594 -0.11620 -0.08626 -0.08376 D43 D33 A18 D39 D41 1 -0.07306 -0.06737 0.05985 -0.05424 0.05236 RFO step: Lambda0=2.192515001D-07 Lambda=-1.55691275D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10223497 RMS(Int)= 0.01603679 Iteration 2 RMS(Cart)= 0.01803488 RMS(Int)= 0.00046831 Iteration 3 RMS(Cart)= 0.00039865 RMS(Int)= 0.00026536 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00026536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06027 -0.00010 0.00000 -0.00118 -0.00118 2.05909 R2 2.05249 0.00014 0.00000 0.00042 0.00042 2.05291 R3 2.05928 -0.00008 0.00000 -0.00095 -0.00095 2.05833 R4 2.87788 0.00014 0.00000 0.00115 0.00115 2.87902 R5 2.94097 0.00051 0.00000 0.00446 0.00446 2.94544 R6 2.87116 -0.00014 0.00000 -0.00130 -0.00130 2.86986 R7 2.70683 0.00147 0.00000 -0.00858 -0.00858 2.69825 R8 2.05951 -0.00013 0.00000 -0.00345 -0.00345 2.05605 R9 2.06811 -0.00004 0.00000 -0.00081 -0.00081 2.06730 R10 2.84783 -0.00010 0.00000 0.00650 0.00650 2.85433 R11 2.05501 -0.00005 0.00000 -0.00106 -0.00106 2.05396 R12 2.84295 -0.00003 0.00000 -0.00225 -0.00225 2.84070 R13 2.23985 0.00117 0.00000 0.00354 0.00354 2.24339 R14 2.06933 -0.00012 0.00000 -0.00154 -0.00154 2.06779 R15 2.05933 -0.00008 0.00000 -0.00207 -0.00207 2.05726 R16 2.05735 0.00040 0.00000 0.00528 0.00528 2.06263 R17 2.05883 -0.00006 0.00000 -0.00094 -0.00094 2.05788 R18 2.05964 -0.00004 0.00000 -0.00076 -0.00076 2.05888 R19 2.05819 -0.00004 0.00000 -0.00003 -0.00003 2.05816 R20 2.61977 -0.00039 0.00000 -0.00271 -0.00271 2.61706 A1 1.90309 -0.00013 0.00000 -0.00931 -0.00928 1.89381 A2 1.89378 -0.00002 0.00000 0.00364 0.00364 1.89742 A3 1.92155 -0.00001 0.00000 -0.01169 -0.01167 1.90988 A4 1.88460 0.00009 0.00000 0.00307 0.00300 1.88760 A5 1.94410 -0.00006 0.00000 0.01254 0.01252 1.95662 A6 1.91566 0.00012 0.00000 0.00182 0.00178 1.91743 A7 1.98331 -0.00111 0.00000 -0.03803 -0.03803 1.94529 A8 1.93712 0.00102 0.00000 0.00289 0.00267 1.93978 A9 1.94133 -0.00012 0.00000 0.01197 0.01223 1.95356 A10 1.92323 -0.00057 0.00000 0.00408 0.00379 1.92701 A11 1.84890 0.00187 0.00000 0.02820 0.02833 1.87723 A12 1.82124 -0.00107 0.00000 -0.00507 -0.00520 1.81604 A13 1.85437 0.00018 0.00000 0.03916 0.03896 1.89333 A14 1.89180 -0.00089 0.00000 -0.03859 -0.03961 1.85219 A15 1.99094 0.00097 0.00000 -0.01232 -0.01348 1.97747 A16 1.87884 0.00012 0.00000 0.00652 0.00735 1.88619 A17 1.90433 0.00025 0.00000 0.03695 0.03666 1.94099 A18 1.93866 -0.00063 0.00000 -0.02772 -0.02905 1.90961 A19 1.98854 0.00037 0.00000 0.00478 0.00484 1.99338 A20 2.07812 -0.00133 0.00000 -0.02294 -0.02292 2.05520 A21 1.98081 0.00072 0.00000 0.01643 0.01644 1.99725 A22 1.92341 0.00023 0.00000 0.00573 0.00568 1.92908 A23 1.94484 0.00008 0.00000 0.00588 0.00583 1.95068 A24 1.95496 -0.00042 0.00000 -0.01149 -0.01150 1.94346 A25 1.87297 0.00003 0.00000 0.01018 0.01010 1.88307 A26 1.87394 0.00005 0.00000 -0.00561 -0.00561 1.86833 A27 1.89042 0.00003 0.00000 -0.00433 -0.00433 1.88609 A28 1.93191 0.00003 0.00000 -0.00246 -0.00247 1.92944 A29 1.91631 -0.00006 0.00000 0.00000 0.00000 1.91630 A30 1.92852 -0.00004 0.00000 -0.00044 -0.00044 1.92808 A31 1.89541 0.00002 0.00000 0.00050 0.00050 1.89592 A32 1.89688 0.00002 0.00000 0.00113 0.00113 1.89801 A33 1.89402 0.00004 0.00000 0.00137 0.00137 1.89540 A34 1.91795 0.00453 0.00000 0.00500 0.00500 1.92295 A35 1.76174 0.00066 0.00000 -0.01509 -0.01509 1.74665 D1 -0.95228 0.00066 0.00000 -0.22700 -0.22708 -1.17936 D2 1.22679 -0.00014 0.00000 -0.24861 -0.24852 0.97827 D3 -3.03688 -0.00090 0.00000 -0.24576 -0.24574 3.00057 D4 1.16111 0.00046 0.00000 -0.23837 -0.23848 0.92263 D5 -2.94300 -0.00034 0.00000 -0.25997 -0.25993 3.08026 D6 -0.92349 -0.00110 0.00000 -0.25712 -0.25714 -1.18063 D7 -3.03580 0.00062 0.00000 -0.22539 -0.22546 3.02192 D8 -0.85673 -0.00018 0.00000 -0.24700 -0.24691 -1.10363 D9 1.16278 -0.00094 0.00000 -0.24415 -0.24412 0.91866 D10 2.91609 -0.00051 0.00000 -0.13485 -0.13492 2.78117 D11 0.90112 -0.00031 0.00000 -0.14368 -0.14306 0.75805 D12 -1.26845 0.00050 0.00000 -0.06920 -0.06927 -1.33771 D13 0.72958 -0.00057 0.00000 -0.11303 -0.11327 0.61631 D14 -1.28539 -0.00037 0.00000 -0.12186 -0.12142 -1.40680 D15 2.82823 0.00044 0.00000 -0.04738 -0.04762 2.78061 D16 -1.23060 -0.00003 0.00000 -0.12354 -0.12391 -1.35452 D17 3.03761 0.00017 0.00000 -0.13237 -0.13206 2.90555 D18 0.86805 0.00098 0.00000 -0.05789 -0.05826 0.80978 D19 3.04326 0.00034 0.00000 0.00751 0.00759 3.05085 D20 -1.14751 0.00034 0.00000 0.00657 0.00666 -1.14085 D21 0.94106 0.00032 0.00000 0.00800 0.00808 0.94914 D22 -1.02735 -0.00078 0.00000 -0.03690 -0.03696 -1.06431 D23 1.06507 -0.00078 0.00000 -0.03784 -0.03789 1.02718 D24 -3.12955 -0.00080 0.00000 -0.03641 -0.03647 3.11717 D25 0.95062 0.00058 0.00000 -0.00523 -0.00526 0.94537 D26 3.04304 0.00058 0.00000 -0.00616 -0.00619 3.03685 D27 -1.15157 0.00056 0.00000 -0.00474 -0.00477 -1.15634 D28 0.99476 -0.00108 0.00000 -0.04574 -0.04555 0.94921 D29 -1.16826 -0.00088 0.00000 -0.02477 -0.02495 -1.19320 D30 3.08455 -0.00056 0.00000 -0.03913 -0.03914 3.04542 D31 -2.23406 -0.00056 0.00000 0.10896 0.10914 -2.12492 D32 1.63675 -0.00058 0.00000 0.10384 0.10397 1.74072 D33 -0.16363 0.00046 0.00000 0.17654 0.17677 0.01314 D34 -2.57601 0.00044 0.00000 0.17141 0.17161 -2.40440 D35 1.90488 0.00039 0.00000 0.19098 0.19063 2.09551 D36 -0.50750 0.00037 0.00000 0.18586 0.18547 -0.32203 D37 1.30049 -0.00033 0.00000 -0.19107 -0.19112 1.10937 D38 -2.90541 -0.00008 0.00000 -0.17085 -0.17084 -3.07625 D39 -0.78453 -0.00028 0.00000 -0.18037 -0.18040 -0.96492 D40 -1.11491 -0.00021 0.00000 -0.19170 -0.19171 -1.30662 D41 0.96237 0.00003 0.00000 -0.17148 -0.17143 0.79095 D42 3.08326 -0.00017 0.00000 -0.18101 -0.18098 2.90227 D43 0.91112 0.00087 0.00000 0.02456 0.02456 0.93568 Item Value Threshold Converged? Maximum Force 0.004530 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.483749 0.001800 NO RMS Displacement 0.113432 0.001200 NO Predicted change in Energy=-1.558177D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781710 -0.257809 1.541070 2 1 0 -0.914239 -1.286763 1.874191 3 1 0 0.183946 0.096219 1.890830 4 1 0 -1.554820 0.359412 1.996860 5 6 0 -0.899092 -0.197432 0.023285 6 6 0 0.290989 -0.927065 -0.670082 7 1 0 -0.004657 -1.180566 -1.686011 8 1 0 0.439407 -1.859319 -0.117234 9 6 0 1.571754 -0.126488 -0.657317 10 1 0 1.053171 1.108033 -0.345002 11 1 0 1.980106 0.076967 -1.643839 12 6 0 2.601141 -0.469163 0.383186 13 1 0 2.973537 -1.487179 0.233855 14 1 0 3.453206 0.207442 0.346262 15 1 0 2.178939 -0.427188 1.388845 16 6 0 -2.221850 -0.776431 -0.447253 17 1 0 -2.335478 -0.645697 -1.522374 18 1 0 -2.260128 -1.841331 -0.220198 19 1 0 -3.053382 -0.284054 0.055070 20 8 0 -0.918739 1.147072 -0.457006 21 8 0 0.186845 1.837602 0.010720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089623 0.000000 3 H 1.086351 1.766048 0.000000 4 H 1.089222 1.770673 1.761766 0.000000 5 C 1.523514 2.147725 2.178744 2.152917 0.000000 6 C 2.547112 2.838183 2.759862 3.489213 1.558658 7 H 3.445191 3.676092 3.802570 4.282297 2.165239 8 H 2.608818 2.475065 2.814553 3.656378 2.138502 9 C 3.223189 3.732952 2.910097 4.129917 2.563851 10 H 2.964722 3.811898 2.603510 3.584182 2.377226 11 H 4.228870 4.755368 3.964902 5.082338 3.338319 12 C 3.581766 3.905056 2.904390 4.534588 3.529164 13 H 4.161976 4.224414 3.610337 5.198471 4.087180 14 H 4.424764 4.862283 3.617475 5.275215 4.383005 15 H 2.969394 3.246872 2.122720 3.863855 3.375176 16 C 2.509263 2.712819 3.466411 2.776465 1.518662 17 H 3.456782 3.737317 4.306727 3.742283 2.157130 18 H 2.792011 2.550573 3.766170 3.202511 2.148047 19 H 2.714660 2.981704 3.740978 2.535801 2.156265 20 O 2.446380 3.370171 2.798667 2.654517 1.427850 21 O 2.769625 3.800864 2.562663 3.027077 2.306682 6 7 8 9 10 6 C 0.000000 7 H 1.088017 0.000000 8 H 1.093969 1.766058 0.000000 9 C 1.510445 2.157397 2.139300 0.000000 10 H 2.197321 2.855694 3.038711 1.374959 0.000000 11 H 2.193034 2.349989 2.907487 1.086908 1.899812 12 C 2.579893 3.402624 2.618406 1.503234 2.326804 13 H 2.885636 3.556619 2.585260 2.147246 3.279940 14 H 3.509940 4.244233 3.683655 2.158366 2.655010 15 H 2.837854 3.845830 2.710211 2.155429 2.574972 16 C 2.527192 2.571729 2.892032 3.854605 3.779870 17 H 2.775589 2.396995 3.338755 4.035389 3.993083 18 H 2.747085 2.769904 2.701557 4.220791 4.437598 19 H 3.481971 3.623509 3.835456 4.682329 4.354508 20 O 2.410578 2.786377 3.316382 2.804395 1.975474 21 O 2.849161 3.467695 3.707747 2.494373 1.187152 11 12 13 14 15 11 H 0.000000 12 C 2.189240 0.000000 13 H 2.638027 1.094228 0.000000 14 H 2.479425 1.088656 1.764782 0.000000 15 H 3.080727 1.091498 1.757547 1.764509 0.000000 16 C 4.451576 4.903599 5.287827 5.814115 4.781231 17 H 4.377357 5.294576 5.654916 6.142354 5.376142 18 H 4.866847 5.087126 5.265248 6.095944 4.928908 19 H 5.324718 5.667059 6.148433 6.531619 5.401539 20 O 3.310136 3.963293 4.750408 4.543352 3.934599 21 O 3.008851 3.359870 4.343917 3.665941 3.316164 16 17 18 19 20 16 C 0.000000 17 H 1.088985 0.000000 18 H 1.089511 1.769430 0.000000 19 H 1.089132 1.770453 1.769220 0.000000 20 O 2.323372 2.521147 3.284198 2.620504 0.000000 21 O 3.583953 3.857365 4.424427 3.873301 1.384888 21 21 O 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 6 0 -0.758183 -0.306767 1.545965 2 1 0 -0.885174 -1.345177 1.850692 3 1 0 0.210820 0.038940 1.894791 4 1 0 -1.527055 0.295484 2.028182 5 6 0 -0.893025 -0.202810 0.031996 6 6 0 0.290259 -0.909730 -0.695682 7 1 0 -0.016569 -1.134372 -1.715081 8 1 0 0.446549 -1.857266 -0.171738 9 6 0 1.569748 -0.107298 -0.674371 10 1 0 1.052713 1.116648 -0.320615 11 1 0 1.966445 0.125383 -1.659186 12 6 0 2.611545 -0.477826 0.344000 13 1 0 2.983907 -1.490357 0.161074 14 1 0 3.462001 0.201266 0.316947 15 1 0 2.200809 -0.465760 1.355196 16 6 0 -2.220113 -0.770619 -0.439986 17 1 0 -2.346254 -0.609113 -1.509515 18 1 0 -2.254013 -1.841708 -0.243385 19 1 0 -3.046663 -0.294620 0.085798 20 8 0 -0.920411 1.154964 -0.408977 21 8 0 0.189298 1.833905 0.065890 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8333964 1.5580323 1.3768194 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 424.8116407169 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 = 424.7975618568 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-15-ts08.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.008973 -0.000336 -0.004876 Ang= 1.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 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) = -386.779133510 A.U. after 16 cycles NFock= 16 Conv=0.33D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 6 -0.000723984 0.001147353 0.000086016 2 1 -0.000037580 -0.000261348 0.000135421 3 1 -0.000786905 0.000776358 -0.000008970 4 1 -0.000255883 0.000001730 0.000058510 5 6 -0.000703076 -0.000889717 -0.000800885 6 6 0.001664731 0.001807325 0.004909165 7 1 -0.000053026 0.001535431 -0.000844768 8 1 -0.000013825 -0.001122976 -0.001693823 9 6 -0.001981839 0.000676877 -0.001227351 10 1 -0.002765230 0.000390001 0.001407349 11 1 0.000312435 0.000055876 -0.000052259 12 6 -0.000353716 0.001881318 0.001167118 13 1 0.000316362 -0.000158381 -0.000496541 14 1 0.000268743 0.000072028 -0.000137894 15 1 0.000924862 -0.000428658 -0.000748480 16 6 -0.000277588 -0.000027472 0.000473526 17 1 -0.000108128 0.000160543 -0.000192320 18 1 -0.000060327 -0.000171391 -0.000125848 19 1 -0.000168555 -0.000048664 0.000085437 20 8 -0.001443110 -0.000669248 -0.000703386 21 8 0.006245639 -0.004726985 -0.001290016 ------------------------------------------------------------------- Cartesian Forces: Max 0.006245639 RMS 0.001446783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014082515 RMS 0.002207094 Search for a saddle point. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.19198 0.00093 0.00189 0.00255 0.00499 Eigenvalues --- 0.01130 0.02415 0.03094 0.03721 0.04245 Eigenvalues --- 0.04348 0.04470 0.04493 0.04563 0.04942 Eigenvalues --- 0.05565 0.05716 0.07165 0.07446 0.07726 Eigenvalues --- 0.09859 0.10950 0.11564 0.11852 0.12068 Eigenvalues --- 0.12340 0.13469 0.14101 0.14378 0.14723 Eigenvalues --- 0.15107 0.15243 0.18794 0.19040 0.21384 Eigenvalues --- 0.22667 0.23851 0.25781 0.27496 0.28307 Eigenvalues --- 0.30520 0.31349 0.31635 0.32003 0.32911 Eigenvalues --- 0.32954 0.33027 0.33121 0.33189 0.33319 Eigenvalues --- 0.33420 0.33634 0.33762 0.34363 0.50247 Eigenvalues --- 0.66188 1.19982 Eigenvectors required to have negative eigenvalues: R13 R20 A15 A11 A34 1 -0.93504 0.14699 0.11634 0.08691 0.08433 D43 D33 D39 A18 D36 1 0.07327 0.06866 0.05703 -0.05583 -0.05097 RFO step: Lambda0=1.499650746D-05 Lambda=-1.30007517D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03186683 RMS(Int)= 0.00064999 Iteration 2 RMS(Cart)= 0.00068933 RMS(Int)= 0.00013383 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00013383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05909 0.00029 0.00000 0.00099 0.00099 2.06008 R2 2.05291 -0.00045 0.00000 -0.00083 -0.00083 2.05208 R3 2.05833 0.00021 0.00000 0.00063 0.00063 2.05896 R4 2.87902 0.00007 0.00000 -0.00076 -0.00076 2.87826 R5 2.94544 -0.00158 0.00000 -0.00125 -0.00125 2.94419 R6 2.86986 0.00049 0.00000 0.00121 0.00121 2.87107 R7 2.69825 -0.00454 0.00000 0.00307 0.00307 2.70132 R8 2.05605 0.00045 0.00000 0.00274 0.00274 2.05879 R9 2.06730 0.00010 0.00000 0.00013 0.00013 2.06743 R10 2.85433 0.00066 0.00000 -0.00277 -0.00277 2.85155 R11 2.05396 0.00018 0.00000 0.00070 0.00070 2.05466 R12 2.84070 0.00033 0.00000 0.00123 0.00123 2.84193 R13 2.24339 -0.00268 0.00000 -0.01048 -0.01048 2.23291 R14 2.06779 0.00032 0.00000 0.00127 0.00127 2.06906 R15 2.05726 0.00026 0.00000 0.00098 0.00098 2.05824 R16 2.06263 -0.00106 0.00000 -0.00315 -0.00315 2.05949 R17 2.05788 0.00022 0.00000 0.00080 0.00080 2.05868 R18 2.05888 0.00014 0.00000 0.00035 0.00035 2.05923 R19 2.05816 0.00015 0.00000 0.00027 0.00027 2.05844 R20 2.61706 0.00066 0.00000 0.00344 0.00344 2.62050 A1 1.89381 0.00020 0.00000 0.00472 0.00471 1.89852 A2 1.89742 -0.00005 0.00000 -0.00119 -0.00119 1.89624 A3 1.90988 0.00018 0.00000 0.00460 0.00460 1.91448 A4 1.88760 -0.00024 0.00000 -0.00238 -0.00239 1.88521 A5 1.95662 0.00013 0.00000 -0.00117 -0.00118 1.95544 A6 1.91743 -0.00022 0.00000 -0.00457 -0.00457 1.91286 A7 1.94529 0.00321 0.00000 0.02372 0.02372 1.96900 A8 1.93978 -0.00290 0.00000 -0.00329 -0.00340 1.93639 A9 1.95356 0.00028 0.00000 -0.01003 -0.00993 1.94363 A10 1.92701 0.00181 0.00000 -0.00051 -0.00059 1.92642 A11 1.87723 -0.00568 0.00000 -0.01719 -0.01712 1.86011 A12 1.81604 0.00317 0.00000 0.00531 0.00527 1.82131 A13 1.89333 -0.00003 0.00000 -0.02690 -0.02694 1.86639 A14 1.85219 0.00263 0.00000 0.02726 0.02670 1.87889 A15 1.97747 -0.00352 0.00000 0.01317 0.01258 1.99005 A16 1.88619 -0.00059 0.00000 -0.00582 -0.00542 1.88077 A17 1.94099 -0.00039 0.00000 -0.02680 -0.02688 1.91411 A18 1.90961 0.00212 0.00000 0.02065 0.01994 1.92955 A19 1.99338 -0.00124 0.00000 -0.00494 -0.00491 1.98847 A20 2.05520 0.00414 0.00000 0.02077 0.02078 2.07598 A21 1.99725 -0.00207 0.00000 -0.01191 -0.01192 1.98533 A22 1.92908 -0.00057 0.00000 -0.00296 -0.00298 1.92610 A23 1.95068 -0.00021 0.00000 -0.00534 -0.00535 1.94532 A24 1.94346 0.00116 0.00000 0.00911 0.00911 1.95257 A25 1.88307 -0.00010 0.00000 -0.00485 -0.00489 1.87818 A26 1.86833 -0.00012 0.00000 0.00199 0.00198 1.87031 A27 1.88609 -0.00018 0.00000 0.00204 0.00205 1.88814 A28 1.92944 -0.00003 0.00000 0.00038 0.00038 1.92982 A29 1.91630 0.00016 0.00000 0.00045 0.00045 1.91675 A30 1.92808 0.00010 0.00000 0.00105 0.00105 1.92913 A31 1.89592 -0.00006 0.00000 -0.00052 -0.00052 1.89540 A32 1.89801 -0.00007 0.00000 -0.00089 -0.00089 1.89712 A33 1.89540 -0.00010 0.00000 -0.00052 -0.00052 1.89488 A34 1.92295 -0.01408 0.00000 -0.00930 -0.00930 1.91365 A35 1.74665 -0.00244 0.00000 0.00532 0.00532 1.75197 D1 -1.17936 -0.00241 0.00000 0.01705 0.01702 -1.16234 D2 0.97827 0.00015 0.00000 0.03121 0.03121 1.00949 D3 3.00057 0.00244 0.00000 0.02946 0.02947 3.03004 D4 0.92263 -0.00195 0.00000 0.02536 0.02532 0.94795 D5 3.08026 0.00061 0.00000 0.03951 0.03952 3.11978 D6 -1.18063 0.00290 0.00000 0.03776 0.03778 -1.14285 D7 3.02192 -0.00232 0.00000 0.01847 0.01845 3.04037 D8 -1.10363 0.00024 0.00000 0.03262 0.03264 -1.07099 D9 0.91866 0.00253 0.00000 0.03088 0.03090 0.94957 D10 2.78117 0.00120 0.00000 0.05788 0.05785 2.83901 D11 0.75805 0.00055 0.00000 0.06369 0.06398 0.82204 D12 -1.33771 -0.00178 0.00000 0.01236 0.01230 -1.32541 D13 0.61631 0.00133 0.00000 0.04555 0.04543 0.66174 D14 -1.40680 0.00068 0.00000 0.05136 0.05156 -1.35524 D15 2.78061 -0.00164 0.00000 0.00004 -0.00012 2.78049 D16 -1.35452 -0.00026 0.00000 0.04879 0.04865 -1.30587 D17 2.90555 -0.00091 0.00000 0.05460 0.05478 2.96034 D18 0.80978 -0.00323 0.00000 0.00328 0.00311 0.81289 D19 3.05085 -0.00098 0.00000 -0.02953 -0.02950 3.02135 D20 -1.14085 -0.00097 0.00000 -0.02965 -0.02962 -1.17046 D21 0.94914 -0.00093 0.00000 -0.02935 -0.02931 0.91983 D22 -1.06431 0.00239 0.00000 -0.00170 -0.00173 -1.06604 D23 1.02718 0.00240 0.00000 -0.00182 -0.00185 1.02533 D24 3.11717 0.00244 0.00000 -0.00152 -0.00155 3.11562 D25 0.94537 -0.00170 0.00000 -0.01904 -0.01904 0.92632 D26 3.03685 -0.00170 0.00000 -0.01916 -0.01916 3.01769 D27 -1.15634 -0.00166 0.00000 -0.01885 -0.01886 -1.17520 D28 0.94921 0.00319 0.00000 0.02249 0.02259 0.97180 D29 -1.19320 0.00287 0.00000 0.01091 0.01082 -1.18238 D30 3.04542 0.00180 0.00000 0.01655 0.01654 3.06196 D31 -2.12492 0.00210 0.00000 -0.01200 -0.01190 -2.13683 D32 1.74072 0.00195 0.00000 -0.01175 -0.01167 1.72905 D33 0.01314 -0.00083 0.00000 -0.05798 -0.05787 -0.04473 D34 -2.40440 -0.00098 0.00000 -0.05772 -0.05764 -2.46204 D35 2.09551 -0.00044 0.00000 -0.06860 -0.06878 2.02673 D36 -0.32203 -0.00059 0.00000 -0.06834 -0.06854 -0.39057 D37 1.10937 0.00071 0.00000 0.03307 0.03304 1.14241 D38 -3.07625 0.00005 0.00000 0.02136 0.02136 -3.05489 D39 -0.96492 0.00049 0.00000 0.02665 0.02663 -0.93829 D40 -1.30662 0.00022 0.00000 0.03050 0.03050 -1.27612 D41 0.79095 -0.00044 0.00000 0.01879 0.01882 0.80977 D42 2.90227 0.00000 0.00000 0.02408 0.02409 2.92637 D43 0.93568 -0.00263 0.00000 0.00140 0.00140 0.93708 Item Value Threshold Converged? Maximum Force 0.014083 0.000450 NO RMS Force 0.002207 0.000300 NO Maximum Displacement 0.119252 0.001800 NO RMS Displacement 0.031928 0.001200 NO Predicted change in Energy=-6.786575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807718 -0.243932 1.553846 2 1 0 -0.920515 -1.270744 1.902215 3 1 0 0.140176 0.145079 1.913537 4 1 0 -1.605333 0.359958 1.985426 5 6 0 -0.902066 -0.204270 0.034178 6 6 0 0.289044 -0.926076 -0.664115 7 1 0 -0.014818 -1.117461 -1.692692 8 1 0 0.425970 -1.893114 -0.171156 9 6 0 1.576255 -0.138693 -0.652881 10 1 0 1.066770 1.067792 -0.343842 11 1 0 1.984340 0.053502 -1.642174 12 6 0 2.619707 -0.464423 0.379965 13 1 0 3.016047 -1.471884 0.216423 14 1 0 3.456967 0.230657 0.333486 15 1 0 2.212479 -0.439204 1.390541 16 6 0 -2.223787 -0.781705 -0.443219 17 1 0 -2.337483 -0.640474 -1.517433 18 1 0 -2.260186 -1.849166 -0.227258 19 1 0 -3.057584 -0.296785 0.062904 20 8 0 -0.906211 1.139857 -0.452353 21 8 0 0.216892 1.807349 0.012460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090150 0.000000 3 H 1.085914 1.769109 0.000000 4 H 1.089557 1.770619 1.760154 0.000000 5 C 1.523111 2.151110 2.177224 2.149490 0.000000 6 C 2.566624 2.857950 2.795322 3.501801 1.557998 7 H 3.454238 3.710410 3.823993 4.270956 2.145508 8 H 2.686526 2.549360 2.929481 3.722012 2.158248 9 C 3.250239 3.747521 2.954548 4.163151 2.572630 10 H 2.972465 3.803002 2.608781 3.614783 2.374311 11 H 4.254245 4.770168 4.006546 5.112646 3.347826 12 C 3.629581 3.937077 2.978492 4.594353 3.548258 13 H 4.232936 4.287059 3.710176 5.276569 4.122095 14 H 4.461171 4.886457 3.674913 5.326585 4.390889 15 H 3.030906 3.281603 2.215706 3.945660 3.405188 16 C 2.506535 2.727405 3.464324 2.753942 1.519304 17 H 3.454010 3.754868 4.304352 3.715768 2.158285 18 H 2.803350 2.581462 3.784409 3.194532 2.149075 19 H 2.699555 2.983073 3.720988 2.497285 2.157694 20 O 2.439141 3.369747 2.771632 2.653259 1.429478 21 O 2.762870 3.786756 2.526484 3.050908 2.301987 6 7 8 9 10 6 C 0.000000 7 H 1.089464 0.000000 8 H 1.094038 1.763804 0.000000 9 C 1.508977 2.137921 2.152489 0.000000 10 H 2.164011 2.786496 3.034372 1.345618 0.000000 11 H 2.188653 2.317399 2.895121 1.087277 1.885838 12 C 2.595230 3.415126 2.675328 1.503882 2.298520 13 H 2.917156 3.599511 2.652575 2.146180 3.250159 14 H 3.516955 4.239824 3.735239 2.155554 2.621566 15 H 2.856266 3.863575 2.782870 2.161171 2.567445 16 C 2.526649 2.559973 2.886253 3.859759 3.776014 17 H 2.776394 2.377605 3.319374 4.039379 3.985527 18 H 2.746181 2.779311 2.687101 4.221985 4.426158 19 H 3.482022 3.607500 3.839036 4.691461 4.363233 20 O 2.396154 2.725528 3.324559 2.799561 1.977276 21 O 2.816837 3.393486 3.710910 2.465285 1.181604 11 12 13 14 15 11 H 0.000000 12 C 2.181967 0.000000 13 H 2.616410 1.094902 0.000000 14 H 2.470474 1.089174 1.762600 0.000000 15 H 3.080936 1.089833 1.758040 1.764888 0.000000 16 C 4.454593 4.923183 5.326099 5.822294 4.812529 17 H 4.378963 5.310824 5.688391 6.144951 5.403608 18 H 4.861907 5.108776 5.308279 6.109495 4.960846 19 H 5.333947 5.688608 6.188168 6.541466 5.436586 20 O 3.309249 3.962142 4.759471 4.525650 3.951698 21 O 2.989593 3.327090 4.316276 3.617610 3.305825 16 17 18 19 20 16 C 0.000000 17 H 1.089408 0.000000 18 H 1.089696 1.769594 0.000000 19 H 1.089278 1.770349 1.769160 0.000000 20 O 2.329912 2.520420 3.289100 2.637771 0.000000 21 O 3.587165 3.854509 4.423062 3.892571 1.386707 21 21 O 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 6 0 -0.799548 -0.253260 1.556510 2 1 0 -0.915044 -1.282742 1.896002 3 1 0 0.151776 0.128385 1.915035 4 1 0 -1.592416 0.350029 1.997573 5 6 0 -0.901221 -0.199226 0.037757 6 6 0 0.283309 -0.919650 -0.673043 7 1 0 -0.026445 -1.100273 -1.701809 8 1 0 0.418501 -1.891754 -0.189663 9 6 0 1.573939 -0.137894 -0.660990 10 1 0 1.071184 1.067859 -0.338367 11 1 0 1.977961 0.061649 -1.650495 12 6 0 2.621063 -0.477548 0.363622 13 1 0 3.012249 -1.485142 0.188877 14 1 0 3.461067 0.214357 0.319357 15 1 0 2.218938 -0.459888 1.376400 16 6 0 -2.227756 -0.766612 -0.438336 17 1 0 -2.346142 -0.615028 -1.510631 18 1 0 -2.267684 -1.835849 -0.231997 19 1 0 -3.056950 -0.282818 0.076355 20 8 0 -0.901980 1.149322 -0.436397 21 8 0 0.226266 1.807722 0.028927 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8600949 1.5445146 1.3754129 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 424.8177610505 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 = 424.8037578946 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-avtz-15-ts08.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.010783 0.003266 0.004161 Ang= 1.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 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) = -386.779742756 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 6 0.000078777 -0.000270617 -0.000113674 2 1 0.000213580 -0.000037841 -0.000055789 3 1 0.000009886 0.000250100 0.000052621 4 1 -0.000141442 -0.000159728 -0.000012432 5 6 0.000045183 -0.000031541 0.000061718 6 6 -0.000153410 -0.000112175 0.000169385 7 1 0.000025935 -0.000132505 0.000049133 8 1 0.000040310 0.000037205 0.000164110 9 6 0.000340736 -0.000444005 -0.000263578 10 1 -0.000025372 0.000508032 0.000018841 11 1 -0.000114188 0.000015124 -0.000037129 12 6 -0.000237306 -0.000063181 -0.000020403 13 1 0.000110329 0.000033127 -0.000060628 14 1 -0.000056430 0.000050405 0.000060565 15 1 -0.000142251 -0.000141401 0.000094874 16 6 -0.000029864 0.000280442 -0.000082120 17 1 -0.000011123 0.000026986 0.000008980 18 1 0.000012175 -0.000010728 -0.000017214 19 1 0.000002159 -0.000012096 0.000023280 20 8 0.000268687 0.000165890 0.000099631 21 8 -0.000236371 0.000048508 -0.000140171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508032 RMS 0.000151426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002029822 RMS 0.000308642 Search for a saddle point. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19148 0.00080 0.00173 0.00230 0.00501 Eigenvalues --- 0.01131 0.02417 0.03094 0.03722 0.04248 Eigenvalues --- 0.04349 0.04470 0.04494 0.04564 0.04938 Eigenvalues --- 0.05565 0.05714 0.07168 0.07448 0.07727 Eigenvalues --- 0.09862 0.10956 0.11583 0.11851 0.12070 Eigenvalues --- 0.12340 0.13481 0.14102 0.14378 0.14723 Eigenvalues --- 0.15127 0.15245 0.18800 0.19070 0.21386 Eigenvalues --- 0.22698 0.23855 0.25771 0.27498 0.28305 Eigenvalues --- 0.30513 0.31325 0.31630 0.31988 0.32913 Eigenvalues --- 0.32953 0.33026 0.33121 0.33187 0.33319 Eigenvalues --- 0.33411 0.33636 0.33750 0.34375 0.50270 Eigenvalues --- 0.66243 1.20456 Eigenvectors required to have negative eigenvalues: R13 R20 A15 A11 A34 1 0.93551 -0.14662 -0.11764 -0.08480 -0.08300 D43 D33 D39 D36 A18 1 -0.07329 -0.06235 -0.05751 0.05684 0.05666 RFO step: Lambda0=4.683736968D-06 Lambda=-2.35990848D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05491641 RMS(Int)= 0.00243836 Iteration 2 RMS(Cart)= 0.00257168 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000203 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06008 0.00000 0.00000 -0.00031 -0.00031 2.05978 R2 2.05208 0.00012 0.00000 0.00084 0.00084 2.05292 R3 2.05896 0.00001 0.00000 0.00006 0.00006 2.05902 R4 2.87826 -0.00011 0.00000 -0.00145 -0.00145 2.87681 R5 2.94419 0.00014 0.00000 -0.00154 -0.00154 2.94265 R6 2.87107 -0.00006 0.00000 -0.00084 -0.00084 2.87023 R7 2.70132 0.00069 0.00000 0.00250 0.00250 2.70382 R8 2.05879 -0.00003 0.00000 -0.00019 -0.00019 2.05860 R9 2.06743 0.00005 0.00000 0.00005 0.00005 2.06748 R10 2.85155 -0.00037 0.00000 -0.00217 -0.00217 2.84938 R11 2.05466 -0.00001 0.00000 -0.00006 -0.00006 2.05460 R12 2.84193 -0.00015 0.00000 -0.00023 -0.00023 2.84169 R13 2.23291 -0.00034 0.00000 0.01197 0.01197 2.24487 R14 2.06906 0.00002 0.00000 -0.00015 -0.00015 2.06891 R15 2.05824 -0.00001 0.00000 0.00030 0.00030 2.05854 R16 2.05949 0.00014 0.00000 -0.00036 -0.00036 2.05913 R17 2.05868 -0.00001 0.00000 -0.00017 -0.00017 2.05852 R18 2.05923 0.00001 0.00000 0.00009 0.00009 2.05932 R19 2.05844 0.00000 0.00000 -0.00040 -0.00040 2.05803 R20 2.62050 0.00001 0.00000 -0.00323 -0.00323 2.61726 A1 1.89852 0.00002 0.00000 0.00294 0.00295 1.90147 A2 1.89624 0.00003 0.00000 -0.00072 -0.00072 1.89551 A3 1.91448 -0.00006 0.00000 0.00179 0.00179 1.91627 A4 1.88521 0.00001 0.00000 -0.00019 -0.00018 1.88502 A5 1.95544 0.00002 0.00000 -0.00633 -0.00633 1.94911 A6 1.91286 -0.00002 0.00000 0.00259 0.00259 1.91545 A7 1.96900 -0.00039 0.00000 -0.00058 -0.00058 1.96842 A8 1.93639 0.00035 0.00000 0.00262 0.00262 1.93901 A9 1.94363 -0.00001 0.00000 0.00213 0.00213 1.94576 A10 1.92642 -0.00019 0.00000 -0.00173 -0.00173 1.92469 A11 1.86011 0.00071 0.00000 -0.00105 -0.00105 1.85907 A12 1.82131 -0.00046 0.00000 -0.00162 -0.00162 1.81969 A13 1.86639 -0.00008 0.00000 -0.00064 -0.00064 1.86575 A14 1.87889 -0.00022 0.00000 0.00129 0.00129 1.88018 A15 1.99005 0.00051 0.00000 -0.00238 -0.00238 1.98767 A16 1.88077 0.00007 0.00000 0.00026 0.00026 1.88103 A17 1.91411 -0.00004 0.00000 0.00118 0.00118 1.91529 A18 1.92955 -0.00026 0.00000 0.00037 0.00037 1.92993 A19 1.98847 0.00024 0.00000 0.00237 0.00236 1.99083 A20 2.07598 -0.00060 0.00000 -0.00864 -0.00865 2.06732 A21 1.98533 0.00031 0.00000 0.00163 0.00162 1.98695 A22 1.92610 0.00004 0.00000 -0.00113 -0.00113 1.92497 A23 1.94532 0.00001 0.00000 0.00208 0.00208 1.94740 A24 1.95257 -0.00009 0.00000 -0.00233 -0.00233 1.95025 A25 1.87818 -0.00002 0.00000 -0.00244 -0.00244 1.87574 A26 1.87031 0.00001 0.00000 0.00163 0.00163 1.87194 A27 1.88814 0.00006 0.00000 0.00221 0.00221 1.89034 A28 1.92982 0.00000 0.00000 -0.00121 -0.00121 1.92861 A29 1.91675 0.00000 0.00000 -0.00019 -0.00019 1.91656 A30 1.92913 -0.00001 0.00000 0.00126 0.00126 1.93040 A31 1.89540 0.00000 0.00000 -0.00024 -0.00024 1.89516 A32 1.89712 0.00000 0.00000 0.00047 0.00047 1.89759 A33 1.89488 0.00000 0.00000 -0.00010 -0.00010 1.89478 A34 1.91365 0.00203 0.00000 0.00594 0.00594 1.91959 A35 1.75197 0.00066 0.00000 0.00399 0.00399 1.75596 D1 -1.16234 0.00044 0.00000 0.11638 0.11638 -1.04596 D2 1.00949 0.00017 0.00000 0.11569 0.11569 1.12518 D3 3.03004 -0.00019 0.00000 0.11662 0.11662 -3.13652 D4 0.94795 0.00044 0.00000 0.11716 0.11716 1.06511 D5 3.11978 0.00017 0.00000 0.11647 0.11647 -3.04694 D6 -1.14285 -0.00019 0.00000 0.11740 0.11740 -1.02545 D7 3.04037 0.00045 0.00000 0.11460 0.11459 -3.12822 D8 -1.07099 0.00017 0.00000 0.11390 0.11390 -0.95709 D9 0.94957 -0.00018 0.00000 0.11483 0.11483 1.06440 D10 2.83901 -0.00013 0.00000 0.01915 0.01915 2.85816 D11 0.82204 -0.00006 0.00000 0.01853 0.01853 0.84057 D12 -1.32541 0.00009 0.00000 0.01869 0.01869 -1.30672 D13 0.66174 -0.00015 0.00000 0.01746 0.01746 0.67919 D14 -1.35524 -0.00009 0.00000 0.01684 0.01684 -1.33840 D15 2.78049 0.00007 0.00000 0.01700 0.01700 2.79749 D16 -1.30587 0.00010 0.00000 0.02073 0.02073 -1.28514 D17 2.96034 0.00016 0.00000 0.02011 0.02011 2.98045 D18 0.81289 0.00032 0.00000 0.02027 0.02027 0.83316 D19 3.02135 0.00008 0.00000 -0.01343 -0.01343 3.00792 D20 -1.17046 0.00008 0.00000 -0.01460 -0.01460 -1.18507 D21 0.91983 0.00008 0.00000 -0.01405 -0.01405 0.90577 D22 -1.06604 -0.00031 0.00000 -0.01354 -0.01354 -1.07957 D23 1.02533 -0.00031 0.00000 -0.01471 -0.01471 1.01062 D24 3.11562 -0.00031 0.00000 -0.01416 -0.01416 3.10146 D25 0.92632 0.00018 0.00000 -0.01637 -0.01636 0.90996 D26 3.01769 0.00019 0.00000 -0.01754 -0.01754 3.00015 D27 -1.17520 0.00018 0.00000 -0.01699 -0.01699 -1.19219 D28 0.97180 -0.00031 0.00000 0.00516 0.00517 0.97696 D29 -1.18238 -0.00028 0.00000 0.00527 0.00527 -1.17711 D30 3.06196 -0.00017 0.00000 0.00843 0.00843 3.07039 D31 -2.13683 -0.00005 0.00000 -0.04001 -0.04001 -2.17684 D32 1.72905 -0.00012 0.00000 -0.03479 -0.03479 1.69426 D33 -0.04473 0.00017 0.00000 -0.04157 -0.04157 -0.08630 D34 -2.46204 0.00009 0.00000 -0.03635 -0.03635 -2.49839 D35 2.02673 0.00007 0.00000 -0.04029 -0.04029 1.98645 D36 -0.39057 0.00000 0.00000 -0.03507 -0.03507 -0.42564 D37 1.14241 0.00014 0.00000 0.09955 0.09956 1.24197 D38 -3.05489 0.00015 0.00000 0.09709 0.09709 -2.95779 D39 -0.93829 0.00016 0.00000 0.09977 0.09977 -0.83852 D40 -1.27612 0.00009 0.00000 0.10446 0.10446 -1.17166 D41 0.80977 0.00010 0.00000 0.10200 0.10200 0.91176 D42 2.92637 0.00011 0.00000 0.10468 0.10467 3.03104 D43 0.93708 0.00051 0.00000 -0.01191 -0.01191 0.92517 Item Value Threshold Converged? Maximum Force 0.002030 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.271627 0.001800 NO RMS Displacement 0.054868 0.001200 NO Predicted change in Energy=-1.389057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783720 -0.233279 1.550315 2 1 0 -0.776776 -1.266957 1.896054 3 1 0 0.119642 0.260654 1.896929 4 1 0 -1.637970 0.276295 1.995049 5 6 0 -0.896818 -0.198067 0.032586 6 6 0 0.282796 -0.925926 -0.677028 7 1 0 -0.027006 -1.101854 -1.706488 8 1 0 0.411024 -1.900027 -0.195716 9 6 0 1.576679 -0.151899 -0.659829 10 1 0 1.077932 1.063950 -0.378626 11 1 0 2.006755 0.014745 -1.644393 12 6 0 2.592454 -0.477963 0.399972 13 1 0 3.049283 -1.452812 0.200950 14 1 0 3.393868 0.259360 0.427142 15 1 0 2.140504 -0.528932 1.390157 16 6 0 -2.224508 -0.772538 -0.430183 17 1 0 -2.353473 -0.620484 -1.501101 18 1 0 -2.255627 -1.842349 -0.225059 19 1 0 -3.051845 -0.295031 0.092851 20 8 0 -0.902431 1.144725 -0.461448 21 8 0 0.228184 1.814654 -0.024276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089988 0.000000 3 H 1.086358 1.771203 0.000000 4 H 1.089586 1.770052 1.760419 0.000000 5 C 1.522344 2.151616 2.172416 2.150717 0.000000 6 C 2.564814 2.803524 2.838987 3.503522 1.557183 7 H 3.454533 3.683439 3.855198 4.265662 2.144244 8 H 2.693341 2.487398 3.022020 3.705968 2.158527 9 C 3.234632 3.648924 2.971560 4.191145 2.569000 10 H 2.978148 3.747965 2.596489 3.691999 2.379374 11 H 4.249050 4.682475 4.020277 5.157322 3.359804 12 C 3.575152 3.769945 2.983494 4.583630 3.519707 13 H 4.242635 4.188871 3.794088 5.308384 4.144206 14 H 4.353901 4.677779 3.588988 5.270485 4.333001 15 H 2.943492 3.051415 2.228036 3.910390 3.343321 16 C 2.507797 2.784198 3.460922 2.706626 1.518859 17 H 3.453287 3.800601 4.294102 3.679567 2.156960 18 H 2.812040 2.648999 3.816721 3.130340 2.148582 19 H 2.696740 3.061392 3.690774 2.437993 2.158048 20 O 2.441347 3.374880 2.718116 2.707317 1.430801 21 O 2.774404 3.767485 2.473404 3.150675 2.306493 6 7 8 9 10 6 C 0.000000 7 H 1.089365 0.000000 8 H 1.094064 1.763911 0.000000 9 C 1.507829 2.137690 2.151767 0.000000 10 H 2.163536 2.770345 3.043580 1.343917 0.000000 11 H 2.189222 2.320955 2.882945 1.087245 1.888309 12 C 2.587493 3.418770 2.671282 1.503760 2.297278 13 H 2.949899 3.636625 2.705134 2.145198 3.249034 14 H 3.507544 4.255310 3.734737 2.157038 2.580734 15 H 2.807479 3.823029 2.717718 2.159281 2.606708 16 C 2.524091 2.562502 2.876150 3.858362 3.779081 17 H 2.778904 2.384607 3.314167 4.046407 3.983944 18 H 2.736365 2.776637 2.667436 4.211082 4.425242 19 H 3.480024 3.610849 3.827629 4.691508 4.373119 20 O 2.395586 2.713597 3.326603 2.804742 1.983739 21 O 2.817773 3.376533 3.723127 2.467731 1.187936 11 12 13 14 15 11 H 0.000000 12 C 2.182941 0.000000 13 H 2.577960 1.094821 0.000000 14 H 2.505030 1.089333 1.761089 0.000000 15 H 3.085769 1.089644 1.758877 1.766275 0.000000 16 C 4.471880 4.896842 5.354808 5.776329 4.735643 17 H 4.408587 5.300622 5.725340 6.125698 5.344491 18 H 4.861193 5.075047 5.336224 6.062948 4.864149 19 H 5.357556 5.655607 6.210949 6.478141 5.357069 20 O 3.337600 3.948339 4.775144 4.475672 3.935609 21 O 3.004624 3.320520 4.322691 3.555879 3.339159 16 17 18 19 20 16 C 0.000000 17 H 1.089319 0.000000 18 H 1.089743 1.769409 0.000000 19 H 1.089065 1.770402 1.768961 0.000000 20 O 2.329112 2.510451 3.287800 2.645775 0.000000 21 O 3.588039 3.843938 4.425302 3.901676 1.384996 21 21 O 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 6 0 -0.769957 -0.299707 1.550914 2 1 0 -0.758920 -1.347060 1.852583 3 1 0 0.135766 0.180471 1.910454 4 1 0 -1.620965 0.189359 2.023986 5 6 0 -0.895990 -0.200560 0.037039 6 6 0 0.278361 -0.896042 -0.712642 7 1 0 -0.039983 -1.028769 -1.745965 8 1 0 0.411764 -1.889421 -0.274032 9 6 0 1.571479 -0.121525 -0.673670 10 1 0 1.073782 1.080618 -0.337126 11 1 0 1.992984 0.087208 -1.653907 12 6 0 2.596589 -0.490582 0.362786 13 1 0 3.052798 -1.455475 0.118888 14 1 0 3.397381 0.246116 0.414327 15 1 0 2.153128 -0.584013 1.353714 16 6 0 -2.226924 -0.756921 -0.438369 17 1 0 -2.365156 -0.559941 -1.500775 18 1 0 -2.255102 -1.834489 -0.278390 19 1 0 -3.050317 -0.303163 0.111348 20 8 0 -0.907302 1.161899 -0.399733 21 8 0 0.226238 1.814424 0.055800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8464928 1.5564305 1.3840658 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 425.1702963214 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 = 425.1562274662 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 Initial guess from the checkpoint file: "2-mp-avtz-15-ts08.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.013569 -0.001958 -0.001138 Ang= -1.58 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 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) = -386.779787721 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 6 -0.000107578 0.000210102 0.000147255 2 1 -0.000063738 -0.000031673 0.000099034 3 1 0.000003267 -0.000129299 -0.000041777 4 1 0.000027822 0.000072426 0.000059511 5 6 0.000173027 -0.000009226 0.000083766 6 6 -0.000179676 0.000287496 -0.000799326 7 1 -0.000026411 -0.000196027 -0.000034332 8 1 -0.000009592 0.000056100 0.000120494 9 6 -0.000114361 0.000514321 0.000350290 10 1 0.000256554 -0.000990371 -0.000180384 11 1 0.000022557 0.000119935 -0.000040075 12 6 0.000265253 0.000005212 -0.000033352 13 1 -0.000031163 -0.000068539 0.000042554 14 1 0.000080911 0.000024335 0.000019985 15 1 0.000091068 0.000115411 0.000013892 16 6 -0.000029972 -0.000086603 -0.000040597 17 1 0.000020664 -0.000109019 -0.000081877 18 1 -0.000071441 -0.000025499 0.000112363 19 1 -0.000055621 0.000101269 -0.000077701 20 8 -0.000113042 -0.000051843 -0.000002305 21 8 -0.000138531 0.000191490 0.000282580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990371 RMS 0.000210502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002710022 RMS 0.000409370 Search for a saddle point. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.19318 0.00135 0.00203 0.00261 0.00470 Eigenvalues --- 0.01131 0.02429 0.03095 0.03727 0.04243 Eigenvalues --- 0.04350 0.04470 0.04494 0.04564 0.04924 Eigenvalues --- 0.05564 0.05711 0.07168 0.07448 0.07726 Eigenvalues --- 0.09862 0.10958 0.11584 0.11852 0.12070 Eigenvalues --- 0.12340 0.13482 0.14103 0.14377 0.14723 Eigenvalues --- 0.15127 0.15245 0.18811 0.19070 0.21386 Eigenvalues --- 0.22700 0.23855 0.25770 0.27500 0.28307 Eigenvalues --- 0.30530 0.31357 0.31634 0.32001 0.32914 Eigenvalues --- 0.32954 0.33027 0.33121 0.33189 0.33319 Eigenvalues --- 0.33416 0.33646 0.33766 0.34374 0.50270 Eigenvalues --- 0.66247 1.20505 Eigenvectors required to have negative eigenvalues: R13 R20 A15 A11 A34 1 0.93500 -0.14819 -0.11828 -0.08495 -0.08316 D43 D33 A18 D41 D36 1 -0.07414 -0.06696 0.05644 0.05608 0.05477 RFO step: Lambda0=1.455479945D-05 Lambda=-8.09276459D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02123553 RMS(Int)= 0.00025514 Iteration 2 RMS(Cart)= 0.00027907 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05978 0.00006 0.00000 0.00020 0.00020 2.05998 R2 2.05292 -0.00007 0.00000 -0.00021 -0.00021 2.05271 R3 2.05902 0.00004 0.00000 0.00006 0.00006 2.05908 R4 2.87681 0.00025 0.00000 0.00103 0.00103 2.87785 R5 2.94265 -0.00016 0.00000 0.00131 0.00131 2.94396 R6 2.87023 0.00019 0.00000 0.00060 0.00060 2.87083 R7 2.70382 -0.00083 0.00000 -0.00113 -0.00113 2.70269 R8 2.05860 0.00007 0.00000 0.00001 0.00001 2.05861 R9 2.06748 0.00000 0.00000 0.00007 0.00007 2.06755 R10 2.84938 0.00064 0.00000 0.00134 0.00134 2.85072 R11 2.05460 0.00006 0.00000 0.00009 0.00009 2.05468 R12 2.84169 0.00029 0.00000 0.00007 0.00007 2.84176 R13 2.24487 0.00086 0.00000 -0.00717 -0.00717 2.23770 R14 2.06891 0.00004 0.00000 0.00015 0.00015 2.06906 R15 2.05854 0.00008 0.00000 0.00002 0.00002 2.05856 R16 2.05913 -0.00003 0.00000 0.00036 0.00036 2.05949 R17 2.05852 0.00006 0.00000 0.00012 0.00012 2.05864 R18 2.05932 0.00005 0.00000 0.00009 0.00009 2.05940 R19 2.05803 0.00005 0.00000 0.00027 0.00027 2.05831 R20 2.61726 -0.00026 0.00000 0.00192 0.00192 2.61918 A1 1.90147 -0.00005 0.00000 -0.00130 -0.00130 1.90016 A2 1.89551 -0.00007 0.00000 0.00016 0.00016 1.89568 A3 1.91627 0.00010 0.00000 -0.00004 -0.00004 1.91623 A4 1.88502 -0.00001 0.00000 0.00025 0.00025 1.88527 A5 1.94911 -0.00005 0.00000 0.00127 0.00127 1.95038 A6 1.91545 0.00007 0.00000 -0.00036 -0.00036 1.91508 A7 1.96842 0.00036 0.00000 -0.00035 -0.00035 1.96807 A8 1.93901 -0.00035 0.00000 -0.00095 -0.00095 1.93806 A9 1.94576 0.00005 0.00000 -0.00122 -0.00122 1.94454 A10 1.92469 0.00030 0.00000 0.00112 0.00112 1.92581 A11 1.85907 -0.00083 0.00000 0.00155 0.00155 1.86062 A12 1.81969 0.00046 0.00000 -0.00001 -0.00002 1.81967 A13 1.86575 0.00030 0.00000 0.00222 0.00222 1.86797 A14 1.88018 0.00021 0.00000 -0.00225 -0.00225 1.87794 A15 1.98767 -0.00092 0.00000 0.00095 0.00095 1.98862 A16 1.88103 -0.00013 0.00000 -0.00022 -0.00022 1.88081 A17 1.91529 0.00020 0.00000 0.00099 0.00099 1.91627 A18 1.92993 0.00037 0.00000 -0.00167 -0.00167 1.92825 A19 1.99083 -0.00024 0.00000 -0.00019 -0.00020 1.99063 A20 2.06732 0.00059 0.00000 0.00392 0.00392 2.07124 A21 1.98695 -0.00025 0.00000 0.00068 0.00067 1.98762 A22 1.92497 0.00001 0.00000 0.00088 0.00088 1.92584 A23 1.94740 0.00003 0.00000 -0.00062 -0.00062 1.94679 A24 1.95025 0.00007 0.00000 0.00031 0.00031 1.95055 A25 1.87574 0.00000 0.00000 0.00101 0.00101 1.87676 A26 1.87194 -0.00002 0.00000 -0.00052 -0.00052 1.87142 A27 1.89034 -0.00009 0.00000 -0.00106 -0.00106 1.88928 A28 1.92861 0.00003 0.00000 0.00150 0.00150 1.93011 A29 1.91656 0.00003 0.00000 0.00021 0.00021 1.91677 A30 1.93040 0.00001 0.00000 -0.00147 -0.00147 1.92892 A31 1.89516 -0.00002 0.00000 0.00024 0.00024 1.89540 A32 1.89759 -0.00003 0.00000 -0.00034 -0.00034 1.89724 A33 1.89478 -0.00002 0.00000 -0.00014 -0.00014 1.89464 A34 1.91959 -0.00271 0.00000 -0.00237 -0.00237 1.91722 A35 1.75596 -0.00111 0.00000 -0.00250 -0.00250 1.75346 D1 -1.04596 -0.00043 0.00000 -0.03252 -0.03252 -1.07848 D2 1.12518 -0.00004 0.00000 -0.03204 -0.03204 1.09314 D3 -3.13652 0.00035 0.00000 -0.03341 -0.03341 3.11326 D4 1.06511 -0.00046 0.00000 -0.03335 -0.03335 1.03176 D5 -3.04694 -0.00006 0.00000 -0.03287 -0.03287 -3.07981 D6 -1.02545 0.00033 0.00000 -0.03424 -0.03424 -1.05969 D7 -3.12822 -0.00046 0.00000 -0.03247 -0.03247 3.12249 D8 -0.95709 -0.00006 0.00000 -0.03199 -0.03199 -0.98908 D9 1.06440 0.00033 0.00000 -0.03336 -0.03336 1.03104 D10 2.85816 0.00006 0.00000 -0.01384 -0.01384 2.84432 D11 0.84057 -0.00003 0.00000 -0.01359 -0.01359 0.82697 D12 -1.30672 -0.00005 0.00000 -0.01043 -0.01043 -1.31716 D13 0.67919 0.00003 0.00000 -0.01319 -0.01319 0.66600 D14 -1.33840 -0.00007 0.00000 -0.01295 -0.01295 -1.35135 D15 2.79749 -0.00009 0.00000 -0.00979 -0.00979 2.78771 D16 -1.28514 -0.00022 0.00000 -0.01452 -0.01452 -1.29966 D17 2.98045 -0.00032 0.00000 -0.01427 -0.01427 2.96618 D18 0.83316 -0.00033 0.00000 -0.01111 -0.01111 0.82205 D19 3.00792 -0.00001 0.00000 0.02438 0.02438 3.03231 D20 -1.18507 -0.00001 0.00000 0.02576 0.02576 -1.15931 D21 0.90577 -0.00001 0.00000 0.02479 0.02479 0.93057 D22 -1.07957 0.00042 0.00000 0.02406 0.02406 -1.05552 D23 1.01062 0.00042 0.00000 0.02543 0.02543 1.03605 D24 3.10146 0.00042 0.00000 0.02447 0.02447 3.12593 D25 0.90996 -0.00017 0.00000 0.02634 0.02634 0.93630 D26 3.00015 -0.00017 0.00000 0.02771 0.02771 3.02787 D27 -1.19219 -0.00017 0.00000 0.02675 0.02675 -1.16544 D28 0.97696 0.00036 0.00000 -0.00115 -0.00115 0.97581 D29 -1.17711 0.00044 0.00000 -0.00100 -0.00100 -1.17811 D30 3.07039 0.00025 0.00000 -0.00293 -0.00293 3.06746 D31 -2.17684 0.00004 0.00000 0.02182 0.02182 -2.15502 D32 1.69426 0.00002 0.00000 0.01590 0.01590 1.71016 D33 -0.08630 -0.00005 0.00000 0.02601 0.02601 -0.06029 D34 -2.49839 -0.00007 0.00000 0.02008 0.02008 -2.47830 D35 1.98645 0.00015 0.00000 0.02532 0.02532 2.01177 D36 -0.42564 0.00013 0.00000 0.01940 0.01940 -0.40624 D37 1.24197 -0.00006 0.00000 -0.03426 -0.03426 1.20771 D38 -2.95779 -0.00004 0.00000 -0.03280 -0.03280 -2.99060 D39 -0.83852 -0.00009 0.00000 -0.03439 -0.03439 -0.87291 D40 -1.17166 -0.00008 0.00000 -0.03982 -0.03982 -1.21148 D41 0.91176 -0.00006 0.00000 -0.03836 -0.03837 0.87340 D42 3.03104 -0.00011 0.00000 -0.03995 -0.03995 2.99109 D43 0.92517 -0.00066 0.00000 0.00406 0.00406 0.92923 Item Value Threshold Converged? Maximum Force 0.002710 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.086589 0.001800 NO RMS Displacement 0.021242 0.001200 NO Predicted change in Energy=-3.432099D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794419 -0.239547 1.552268 2 1 0 -0.822596 -1.273102 1.897630 3 1 0 0.122751 0.223728 1.904563 4 1 0 -1.634010 0.297376 1.992805 5 6 0 -0.899158 -0.200319 0.033489 6 6 0 0.285138 -0.926712 -0.671330 7 1 0 -0.022037 -1.113928 -1.699589 8 1 0 0.417794 -1.895706 -0.180916 9 6 0 1.576544 -0.147116 -0.657838 10 1 0 1.072838 1.064579 -0.361922 11 1 0 1.995210 0.034022 -1.644809 12 6 0 2.605302 -0.473177 0.389419 13 1 0 3.042125 -1.459115 0.199898 14 1 0 3.418714 0.251413 0.390350 15 1 0 2.170538 -0.499452 1.388435 16 6 0 -2.225179 -0.773357 -0.436830 17 1 0 -2.339609 -0.641554 -1.512141 18 1 0 -2.268471 -1.838541 -0.210667 19 1 0 -3.054885 -0.278264 0.066007 20 8 0 -0.903146 1.143834 -0.455096 21 8 0 0.225503 1.811200 -0.005868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090093 0.000000 3 H 1.086249 1.770375 0.000000 4 H 1.089620 1.770268 1.760517 0.000000 5 C 1.522892 2.152149 2.173714 2.150959 0.000000 6 C 2.565547 2.818975 2.825793 3.504160 1.557875 7 H 3.454807 3.688661 3.847102 4.268959 2.146528 8 H 2.686308 2.499312 2.988021 3.707367 2.157468 9 C 3.242619 3.681594 2.969333 4.187020 2.570966 10 H 2.975150 3.763376 2.597431 3.668837 2.375938 11 H 4.251844 4.711420 4.017478 5.145175 3.353948 12 C 3.600681 3.829499 2.990718 4.597430 3.533041 13 H 4.246802 4.225278 3.776320 5.307167 4.140770 14 H 4.397908 4.752342 3.627256 5.300943 4.356080 15 H 2.980832 3.133156 2.232220 3.933800 3.368737 16 C 2.507696 2.768878 3.462525 2.720125 1.519179 17 H 3.455405 3.785065 4.299511 3.696500 2.158370 18 H 2.799563 2.618243 3.800670 3.133684 2.149047 19 H 2.705583 3.054122 3.705355 2.462275 2.157381 20 O 2.440303 3.373928 2.732591 2.691259 1.430202 21 O 2.770126 3.772895 2.486036 3.121562 2.304912 6 7 8 9 10 6 C 0.000000 7 H 1.089368 0.000000 8 H 1.094099 1.763801 0.000000 9 C 1.508536 2.139026 2.151214 0.000000 10 H 2.163664 2.781006 3.037290 1.345173 0.000000 11 H 2.189752 2.321653 2.890514 1.087292 1.886430 12 C 2.591147 3.417224 2.670966 1.503797 2.297314 13 H 2.939978 3.621642 2.687516 2.145922 3.250041 14 H 3.512042 4.250973 3.733897 2.156644 2.594280 15 H 2.824874 3.836776 2.735780 2.159676 2.591309 16 C 2.525906 2.562106 2.882788 3.859290 3.776313 17 H 2.770844 2.372638 3.308826 4.038633 3.984807 18 H 2.750375 2.790774 2.687038 4.224337 4.428920 19 H 3.481366 3.607469 3.838827 4.689487 4.361702 20 O 2.397068 2.724445 3.325486 2.802948 1.979766 21 O 2.818254 3.389150 3.716015 2.466855 1.184142 11 12 13 14 15 11 H 0.000000 12 C 2.183471 0.000000 13 H 2.593922 1.094901 0.000000 14 H 2.493090 1.089345 1.761817 0.000000 15 H 3.084785 1.089836 1.758761 1.765762 0.000000 16 C 4.463492 4.909821 5.349783 5.795508 4.767488 17 H 4.389152 5.300606 5.706360 6.129857 5.364229 18 H 4.872600 5.096860 5.339940 6.088777 4.904598 19 H 5.341149 5.672768 6.211753 6.503326 5.394699 20 O 3.323788 3.954382 4.771742 4.493292 3.942908 21 O 2.996056 3.322359 4.320956 3.575825 3.326613 16 17 18 19 20 16 C 0.000000 17 H 1.089385 0.000000 18 H 1.089789 1.769653 0.000000 19 H 1.089208 1.770354 1.769029 0.000000 20 O 2.328890 2.523565 3.289137 2.631329 0.000000 21 O 3.587688 3.855471 4.425207 3.889983 1.386013 21 21 O 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 6 0 -0.783879 -0.279020 1.553779 2 1 0 -0.810498 -1.321247 1.872145 3 1 0 0.135890 0.174408 1.912060 4 1 0 -1.620206 0.246612 2.013713 5 6 0 -0.898520 -0.199990 0.037266 6 6 0 0.280648 -0.908282 -0.694074 7 1 0 -0.033371 -1.068357 -1.724845 8 1 0 0.415851 -1.889849 -0.230073 9 6 0 1.572643 -0.129961 -0.668645 10 1 0 1.071705 1.073827 -0.337817 11 1 0 1.984968 0.076742 -1.653260 12 6 0 2.608006 -0.483849 0.362952 13 1 0 3.042912 -1.464709 0.144828 14 1 0 3.421899 0.240056 0.377517 15 1 0 2.179767 -0.536049 1.363766 16 6 0 -2.227977 -0.759846 -0.439190 17 1 0 -2.349347 -0.599879 -1.509909 18 1 0 -2.270512 -1.830564 -0.240708 19 1 0 -3.054041 -0.277666 0.081863 20 8 0 -0.904791 1.156496 -0.415930 21 8 0 0.227223 1.811300 0.043205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8527386 1.5506006 1.3798363 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 424.9734582811 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 = 424.9594190251 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-avtz-15-ts08.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006390 0.000965 0.000461 Ang= 0.74 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -386.779821775 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 6 0.000014998 -0.000033871 -0.000032853 2 1 -0.000013253 -0.000005471 -0.000016614 3 1 -0.000007598 0.000017383 -0.000002987 4 1 -0.000001369 0.000011978 -0.000005959 5 6 -0.000017345 0.000024463 -0.000003444 6 6 0.000023444 -0.000013108 0.000032500 7 1 -0.000002226 0.000004752 0.000006340 8 1 0.000008121 0.000001796 0.000007671 9 6 -0.000020524 0.000002995 0.000017872 10 1 0.000006427 0.000028571 0.000001239 11 1 0.000004411 0.000000474 0.000004970 12 6 -0.000025639 0.000007524 -0.000005752 13 1 -0.000004322 -0.000006486 -0.000002694 14 1 0.000001618 -0.000004617 -0.000012754 15 1 0.000001740 -0.000007396 -0.000012005 16 6 0.000008868 -0.000007336 0.000020073 17 1 0.000004377 0.000004653 0.000005155 18 1 0.000003470 0.000000368 -0.000002043 19 1 0.000001873 -0.000000648 0.000000781 20 8 0.000045996 0.000009936 0.000031717 21 8 -0.000033067 -0.000035961 -0.000031214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045996 RMS 0.000016149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075654 RMS 0.000015634 Search for a saddle point. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19302 0.00135 0.00201 0.00267 0.00436 Eigenvalues --- 0.01130 0.02433 0.03094 0.03725 0.04238 Eigenvalues --- 0.04349 0.04470 0.04493 0.04563 0.04899 Eigenvalues --- 0.05564 0.05707 0.07168 0.07451 0.07725 Eigenvalues --- 0.09862 0.10956 0.11582 0.11851 0.12069 Eigenvalues --- 0.12340 0.13480 0.14102 0.14376 0.14723 Eigenvalues --- 0.15121 0.15245 0.18812 0.19067 0.21387 Eigenvalues --- 0.22701 0.23878 0.25791 0.27499 0.28312 Eigenvalues --- 0.30524 0.31328 0.31631 0.31995 0.32914 Eigenvalues --- 0.32953 0.33025 0.33121 0.33188 0.33319 Eigenvalues --- 0.33411 0.33645 0.33758 0.34377 0.50266 Eigenvalues --- 0.66250 1.20684 Eigenvectors required to have negative eigenvalues: R13 R20 A15 A11 A34 1 0.93537 -0.14705 -0.11827 -0.08454 -0.08273 D43 D33 D41 A18 D36 1 -0.07411 -0.06681 0.05647 0.05587 0.05547 RFO step: Lambda0=2.598868024D-09 Lambda=-2.39506101D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120496 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05998 0.00000 0.00000 -0.00001 -0.00001 2.05997 R2 2.05271 0.00000 0.00000 0.00001 0.00001 2.05272 R3 2.05908 0.00000 0.00000 0.00003 0.00003 2.05911 R4 2.87785 -0.00006 0.00000 -0.00019 -0.00019 2.87766 R5 2.94396 -0.00002 0.00000 0.00000 0.00000 2.94395 R6 2.87083 -0.00002 0.00000 -0.00007 -0.00007 2.87077 R7 2.70269 0.00000 0.00000 -0.00010 -0.00010 2.70259 R8 2.05861 -0.00001 0.00000 -0.00001 -0.00001 2.05860 R9 2.06755 0.00000 0.00000 -0.00002 -0.00002 2.06753 R10 2.85072 -0.00004 0.00000 -0.00006 -0.00006 2.85066 R11 2.05468 0.00000 0.00000 0.00000 0.00000 2.05469 R12 2.84176 -0.00004 0.00000 -0.00012 -0.00012 2.84164 R13 2.23770 -0.00001 0.00000 -0.00008 -0.00008 2.23763 R14 2.06906 0.00000 0.00000 0.00003 0.00003 2.06909 R15 2.05856 0.00000 0.00000 -0.00002 -0.00002 2.05855 R16 2.05949 -0.00001 0.00000 0.00000 0.00000 2.05949 R17 2.05864 0.00000 0.00000 0.00000 0.00000 2.05863 R18 2.05940 0.00000 0.00000 -0.00001 -0.00001 2.05940 R19 2.05831 0.00000 0.00000 0.00000 0.00000 2.05830 R20 2.61918 -0.00003 0.00000 -0.00018 -0.00018 2.61900 A1 1.90016 0.00002 0.00000 0.00023 0.00023 1.90039 A2 1.89568 0.00001 0.00000 0.00006 0.00006 1.89574 A3 1.91623 -0.00002 0.00000 -0.00019 -0.00019 1.91605 A4 1.88527 0.00000 0.00000 -0.00010 -0.00010 1.88517 A5 1.95038 0.00000 0.00000 0.00011 0.00011 1.95049 A6 1.91508 -0.00001 0.00000 -0.00010 -0.00010 1.91498 A7 1.96807 0.00000 0.00000 -0.00023 -0.00023 1.96785 A8 1.93806 -0.00001 0.00000 -0.00008 -0.00008 1.93798 A9 1.94454 0.00001 0.00000 0.00010 0.00010 1.94463 A10 1.92581 0.00000 0.00000 0.00003 0.00003 1.92583 A11 1.86062 0.00001 0.00000 0.00013 0.00013 1.86075 A12 1.81967 0.00000 0.00000 0.00009 0.00009 1.81976 A13 1.86797 -0.00001 0.00000 -0.00002 -0.00002 1.86795 A14 1.87794 0.00001 0.00000 -0.00001 -0.00001 1.87793 A15 1.98862 0.00001 0.00000 0.00002 0.00002 1.98864 A16 1.88081 0.00001 0.00000 0.00007 0.00007 1.88089 A17 1.91627 0.00000 0.00000 0.00004 0.00004 1.91631 A18 1.92825 -0.00001 0.00000 -0.00010 -0.00010 1.92815 A19 1.99063 0.00002 0.00000 0.00002 0.00002 1.99065 A20 2.07124 -0.00003 0.00000 -0.00029 -0.00029 2.07095 A21 1.98762 0.00000 0.00000 -0.00006 -0.00006 1.98756 A22 1.92584 -0.00001 0.00000 -0.00012 -0.00012 1.92573 A23 1.94679 -0.00001 0.00000 0.00006 0.00006 1.94684 A24 1.95055 0.00000 0.00000 -0.00001 -0.00001 1.95054 A25 1.87676 0.00000 0.00000 0.00001 0.00001 1.87677 A26 1.87142 0.00000 0.00000 -0.00009 -0.00009 1.87133 A27 1.88928 0.00001 0.00000 0.00015 0.00015 1.88943 A28 1.93011 -0.00001 0.00000 -0.00011 -0.00011 1.93000 A29 1.91677 0.00000 0.00000 -0.00001 -0.00001 1.91676 A30 1.92892 0.00000 0.00000 0.00007 0.00007 1.92899 A31 1.89540 0.00000 0.00000 0.00000 0.00000 1.89540 A32 1.89724 0.00000 0.00000 0.00001 0.00001 1.89725 A33 1.89464 0.00000 0.00000 0.00005 0.00005 1.89469 A34 1.91722 0.00008 0.00000 0.00004 0.00004 1.91726 A35 1.75346 0.00005 0.00000 0.00005 0.00005 1.75351 D1 -1.07848 0.00000 0.00000 -0.00164 -0.00164 -1.08012 D2 1.09314 -0.00001 0.00000 -0.00184 -0.00184 1.09130 D3 3.11326 -0.00001 0.00000 -0.00172 -0.00172 3.11154 D4 1.03176 0.00001 0.00000 -0.00141 -0.00141 1.03035 D5 -3.07981 0.00000 0.00000 -0.00161 -0.00161 -3.08143 D6 -1.05969 0.00000 0.00000 -0.00149 -0.00149 -1.06118 D7 3.12249 0.00000 0.00000 -0.00154 -0.00154 3.12095 D8 -0.98908 0.00000 0.00000 -0.00174 -0.00174 -0.99082 D9 1.03104 -0.00001 0.00000 -0.00162 -0.00162 1.02942 D10 2.84432 -0.00001 0.00000 -0.00116 -0.00116 2.84316 D11 0.82697 -0.00001 0.00000 -0.00123 -0.00123 0.82574 D12 -1.31716 -0.00001 0.00000 -0.00111 -0.00111 -1.31827 D13 0.66600 0.00001 0.00000 -0.00090 -0.00090 0.66509 D14 -1.35135 0.00001 0.00000 -0.00098 -0.00098 -1.35233 D15 2.78771 0.00001 0.00000 -0.00086 -0.00086 2.78685 D16 -1.29966 0.00000 0.00000 -0.00109 -0.00109 -1.30075 D17 2.96618 0.00000 0.00000 -0.00116 -0.00116 2.96502 D18 0.82205 0.00000 0.00000 -0.00104 -0.00104 0.82100 D19 3.03231 0.00000 0.00000 -0.00093 -0.00093 3.03137 D20 -1.15931 0.00000 0.00000 -0.00101 -0.00101 -1.16032 D21 0.93057 0.00000 0.00000 -0.00091 -0.00091 0.92966 D22 -1.05552 -0.00001 0.00000 -0.00127 -0.00127 -1.05678 D23 1.03605 -0.00001 0.00000 -0.00134 -0.00134 1.03471 D24 3.12593 -0.00001 0.00000 -0.00124 -0.00124 3.12469 D25 0.93630 0.00000 0.00000 -0.00106 -0.00106 0.93524 D26 3.02787 0.00000 0.00000 -0.00113 -0.00113 3.02673 D27 -1.16544 0.00000 0.00000 -0.00103 -0.00103 -1.16647 D28 0.97581 0.00001 0.00000 -0.00019 -0.00019 0.97562 D29 -1.17811 0.00000 0.00000 -0.00005 -0.00005 -1.17817 D30 3.06746 0.00000 0.00000 -0.00018 -0.00018 3.06728 D31 -2.15502 0.00001 0.00000 0.00144 0.00144 -2.15357 D32 1.71016 0.00002 0.00000 0.00188 0.00188 1.71204 D33 -0.06029 0.00000 0.00000 0.00146 0.00146 -0.05883 D34 -2.47830 0.00001 0.00000 0.00190 0.00190 -2.47640 D35 2.01177 0.00000 0.00000 0.00151 0.00151 2.01329 D36 -0.40624 0.00001 0.00000 0.00195 0.00195 -0.40429 D37 1.20771 -0.00001 0.00000 -0.00185 -0.00185 1.20586 D38 -2.99060 -0.00001 0.00000 -0.00187 -0.00187 -2.99247 D39 -0.87291 0.00000 0.00000 -0.00165 -0.00165 -0.87456 D40 -1.21148 0.00000 0.00000 -0.00144 -0.00144 -1.21292 D41 0.87340 0.00000 0.00000 -0.00146 -0.00146 0.87193 D42 2.99109 0.00001 0.00000 -0.00124 -0.00124 2.98984 D43 0.92923 0.00003 0.00000 0.00041 0.00041 0.92965 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005075 0.001800 NO RMS Displacement 0.001205 0.001200 NO Predicted change in Energy=-1.184537D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795208 -0.239504 1.552312 2 1 0 -0.825282 -1.273032 1.897577 3 1 0 0.122476 0.222439 1.905032 4 1 0 -1.634163 0.298827 1.992377 5 6 0 -0.899297 -0.200262 0.033587 6 6 0 0.285394 -0.926791 -0.670423 7 1 0 -0.021631 -1.115161 -1.698512 8 1 0 0.418512 -1.895195 -0.178989 9 6 0 1.576435 -0.146637 -0.657566 10 1 0 1.072787 1.065056 -0.361166 11 1 0 1.994390 0.034972 -1.644753 12 6 0 2.605960 -0.473214 0.388683 13 1 0 3.041508 -1.459716 0.199066 14 1 0 3.420140 0.250501 0.388399 15 1 0 2.172212 -0.498746 1.388157 16 6 0 -2.225035 -0.773489 -0.437184 17 1 0 -2.339410 -0.640821 -1.512392 18 1 0 -2.267823 -1.838885 -0.211942 19 1 0 -3.055006 -0.279188 0.065992 20 8 0 -0.903117 1.143801 -0.455094 21 8 0 0.225104 1.811309 -0.005303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090089 0.000000 3 H 1.086254 1.770519 0.000000 4 H 1.089634 1.770316 1.760467 0.000000 5 C 1.522794 2.151924 2.173707 2.150809 0.000000 6 C 2.565271 2.819239 2.824932 3.503904 1.557873 7 H 3.454425 3.688176 3.846488 4.268757 2.146510 8 H 2.685485 2.499247 2.985825 3.707025 2.157454 9 C 3.242973 3.683174 2.969364 4.186714 2.570956 10 H 2.975345 3.764471 2.597835 3.667949 2.376125 11 H 4.251872 4.712698 4.017484 5.144388 3.353443 12 C 3.602304 3.832740 2.991812 4.598535 3.533755 13 H 4.247421 4.227512 3.776336 5.307574 4.140477 14 H 4.400450 4.756300 3.629815 5.302929 4.357364 15 H 2.983243 3.137515 2.233537 3.935695 3.370182 16 C 2.507516 2.767663 3.462464 2.720618 1.519144 17 H 3.455144 3.784199 4.299405 3.696447 2.158255 18 H 2.799858 2.617477 3.800548 3.135341 2.149008 19 H 2.705071 3.051901 3.705414 2.462490 2.157397 20 O 2.440257 3.373752 2.733303 2.690450 1.430149 21 O 2.770024 3.773251 2.486849 3.120128 2.304822 6 7 8 9 10 6 C 0.000000 7 H 1.089364 0.000000 8 H 1.094091 1.763840 0.000000 9 C 1.508507 2.139023 2.151111 0.000000 10 H 2.164043 2.782012 3.037161 1.345256 0.000000 11 H 2.189743 2.321645 2.890917 1.087293 1.886271 12 C 2.590843 3.416535 2.670058 1.503733 2.297644 13 H 2.938739 3.619716 2.685643 2.145794 3.250261 14 H 3.511945 4.250414 3.733057 2.156620 2.595268 15 H 2.825077 3.836723 2.735230 2.159610 2.591206 16 C 2.525897 2.561773 2.883267 3.859105 3.776461 17 H 2.771332 2.373128 3.310219 4.038413 3.984773 18 H 2.749734 2.789094 2.687127 4.223814 4.428861 19 H 3.481375 3.607449 3.838857 4.689494 4.362124 20 O 2.397139 2.725072 3.325422 2.802571 1.979702 21 O 2.818371 3.389995 3.715608 2.466799 1.184102 11 12 13 14 15 11 H 0.000000 12 C 2.183376 0.000000 13 H 2.594266 1.094917 0.000000 14 H 2.492574 1.089336 1.761832 0.000000 15 H 3.084642 1.089833 1.758714 1.765846 0.000000 16 C 4.462665 4.910268 5.349037 5.796391 4.768977 17 H 4.388170 5.300836 5.705607 6.130243 5.365455 18 H 4.871421 5.097015 5.338698 6.089242 4.906139 19 H 5.340575 5.673474 6.211187 6.504770 5.396308 20 O 3.322700 3.954784 4.771404 4.494444 3.943753 21 O 2.995587 3.323062 4.321285 3.577622 3.327058 16 17 18 19 20 16 C 0.000000 17 H 1.089383 0.000000 18 H 1.089786 1.769647 0.000000 19 H 1.089207 1.770354 1.769057 0.000000 20 O 2.328903 2.523032 3.289067 2.631929 0.000000 21 O 3.587602 3.854996 4.425077 3.890294 1.385916 21 21 O 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 6 0 -0.784852 -0.278478 1.553731 2 1 0 -0.813383 -1.320563 1.872383 3 1 0 0.135364 0.173766 1.912375 4 1 0 -1.620631 0.248711 2.012914 5 6 0 -0.898620 -0.199982 0.037223 6 6 0 0.281080 -0.908655 -0.692884 7 1 0 -0.032630 -1.070268 -1.723506 8 1 0 0.416714 -1.889490 -0.227479 9 6 0 1.572678 -0.129710 -0.668159 10 1 0 1.071712 1.074166 -0.337354 11 1 0 1.984431 0.077131 -1.652985 12 6 0 2.608659 -0.483684 0.362694 13 1 0 3.042352 -1.465169 0.144884 14 1 0 3.423285 0.239408 0.375879 15 1 0 2.181292 -0.534810 1.363933 16 6 0 -2.227708 -0.760230 -0.439688 17 1 0 -2.348867 -0.599788 -1.510358 18 1 0 -2.269739 -1.831067 -0.241759 19 1 0 -3.054128 -0.278691 0.081388 20 8 0 -0.904701 1.156252 -0.416558 21 8 0 0.226801 1.811385 0.043081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8529978 1.5504485 1.3795844 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 424.9728892851 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 = 424.9588512263 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-avtz-15-ts08.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000149 0.000085 -0.000042 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -386.779821894 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 6 -0.000002132 0.000002290 0.000004227 2 1 0.000001498 0.000001528 0.000001150 3 1 0.000003781 -0.000001506 0.000000285 4 1 0.000000498 -0.000001015 0.000000080 5 6 -0.000001504 -0.000000040 -0.000005295 6 6 -0.000000847 0.000001662 0.000002383 7 1 0.000000139 -0.000001271 -0.000000089 8 1 0.000000631 0.000000665 0.000000290 9 6 -0.000001172 -0.000000373 -0.000004111 10 1 -0.000004219 -0.000000147 0.000003242 11 1 -0.000001183 -0.000000169 -0.000000343 12 6 0.000000785 0.000001589 0.000001220 13 1 -0.000000376 0.000001842 -0.000000035 14 1 -0.000000638 0.000000078 0.000000363 15 1 -0.000000775 0.000000874 0.000000622 16 6 -0.000001444 0.000000743 -0.000000963 17 1 -0.000000382 -0.000000534 0.000000375 18 1 0.000000086 0.000000383 0.000000509 19 1 0.000000280 -0.000000431 0.000000352 20 8 -0.000003940 -0.000001666 -0.000002040 21 8 0.000010915 -0.000004502 -0.000002222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010915 RMS 0.000002268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020782 RMS 0.000003720 Search for a saddle point. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19298 0.00114 0.00201 0.00267 0.00418 Eigenvalues --- 0.01130 0.02448 0.03094 0.03723 0.04237 Eigenvalues --- 0.04349 0.04469 0.04494 0.04562 0.04887 Eigenvalues --- 0.05565 0.05706 0.07168 0.07452 0.07724 Eigenvalues --- 0.09861 0.10955 0.11582 0.11851 0.12069 Eigenvalues --- 0.12339 0.13480 0.14102 0.14377 0.14723 Eigenvalues --- 0.15120 0.15245 0.18810 0.19067 0.21387 Eigenvalues --- 0.22702 0.23893 0.25807 0.27498 0.28317 Eigenvalues --- 0.30520 0.31305 0.31630 0.31990 0.32913 Eigenvalues --- 0.32952 0.33024 0.33121 0.33186 0.33319 Eigenvalues --- 0.33409 0.33643 0.33752 0.34379 0.50265 Eigenvalues --- 0.66251 1.20834 Eigenvectors required to have negative eigenvalues: R13 R20 A15 A11 A34 1 0.93550 -0.14612 -0.11835 -0.08429 -0.08259 D43 D33 D36 D41 A18 1 -0.07401 -0.06640 0.05659 0.05643 0.05553 RFO step: Lambda0=4.631316164D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011198 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 2.05997 0.00000 0.00000 0.00000 0.00000 2.05997 R2 2.05272 0.00000 0.00000 0.00001 0.00001 2.05273 R3 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R4 2.87766 0.00001 0.00000 0.00002 0.00002 2.87769 R5 2.94395 -0.00001 0.00000 0.00000 0.00000 2.94396 R6 2.87077 0.00000 0.00000 0.00000 0.00000 2.87077 R7 2.70259 -0.00001 0.00000 0.00000 0.00000 2.70259 R8 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 R9 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 R10 2.85066 0.00000 0.00000 0.00000 0.00000 2.85067 R11 2.05469 0.00000 0.00000 0.00000 0.00000 2.05468 R12 2.84164 0.00000 0.00000 0.00001 0.00001 2.84165 R13 2.23763 0.00000 0.00000 -0.00001 -0.00001 2.23762 R14 2.06909 0.00000 0.00000 -0.00001 -0.00001 2.06909 R15 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 R16 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R17 2.05863 0.00000 0.00000 0.00000 0.00000 2.05864 R18 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R19 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R20 2.61900 0.00000 0.00000 0.00002 0.00002 2.61902 A1 1.90039 0.00000 0.00000 -0.00003 -0.00003 1.90036 A2 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A3 1.91605 0.00000 0.00000 -0.00001 -0.00001 1.91604 A4 1.88517 0.00000 0.00000 0.00002 0.00002 1.88519 A5 1.95049 0.00000 0.00000 0.00000 0.00000 1.95049 A6 1.91498 0.00000 0.00000 0.00002 0.00002 1.91499 A7 1.96785 0.00000 0.00000 -0.00003 -0.00003 1.96781 A8 1.93798 0.00000 0.00000 0.00001 0.00001 1.93800 A9 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A10 1.92583 0.00001 0.00000 0.00001 0.00001 1.92584 A11 1.86075 -0.00001 0.00000 0.00001 0.00001 1.86076 A12 1.81976 0.00000 0.00000 -0.00001 -0.00001 1.81975 A13 1.86795 0.00001 0.00000 0.00002 0.00002 1.86797 A14 1.87793 0.00000 0.00000 -0.00001 -0.00001 1.87792 A15 1.98864 -0.00002 0.00000 0.00000 0.00000 1.98864 A16 1.88089 0.00000 0.00000 0.00000 0.00000 1.88088 A17 1.91631 0.00000 0.00000 0.00000 0.00000 1.91631 A18 1.92815 0.00001 0.00000 -0.00001 -0.00001 1.92815 A19 1.99065 0.00000 0.00000 0.00001 0.00001 1.99066 A20 2.07095 0.00000 0.00000 0.00002 0.00002 2.07097 A21 1.98756 0.00000 0.00000 0.00002 0.00002 1.98759 A22 1.92573 0.00000 0.00000 0.00002 0.00002 1.92574 A23 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A24 1.95054 0.00000 0.00000 -0.00001 -0.00001 1.95053 A25 1.87677 0.00000 0.00000 0.00000 0.00000 1.87677 A26 1.87133 0.00000 0.00000 0.00001 0.00001 1.87134 A27 1.88943 0.00000 0.00000 -0.00001 -0.00001 1.88942 A28 1.93000 0.00000 0.00000 -0.00001 -0.00001 1.93000 A29 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A30 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A31 1.89540 0.00000 0.00000 0.00000 0.00000 1.89540 A32 1.89725 0.00000 0.00000 0.00000 0.00000 1.89725 A33 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A34 1.91726 -0.00002 0.00000 -0.00001 -0.00001 1.91725 A35 1.75351 0.00000 0.00000 -0.00002 -0.00002 1.75349 D1 -1.08012 0.00000 0.00000 -0.00011 -0.00011 -1.08023 D2 1.09130 0.00000 0.00000 -0.00011 -0.00011 1.09119 D3 3.11154 0.00000 0.00000 -0.00011 -0.00011 3.11143 D4 1.03035 -0.00001 0.00000 -0.00016 -0.00016 1.03019 D5 -3.08143 0.00000 0.00000 -0.00015 -0.00015 -3.08158 D6 -1.06118 0.00000 0.00000 -0.00016 -0.00016 -1.06134 D7 3.12095 0.00000 0.00000 -0.00012 -0.00012 3.12083 D8 -0.99082 0.00000 0.00000 -0.00011 -0.00011 -0.99094 D9 1.02942 0.00000 0.00000 -0.00011 -0.00011 1.02931 D10 2.84316 0.00000 0.00000 -0.00009 -0.00009 2.84307 D11 0.82574 0.00000 0.00000 -0.00010 -0.00010 0.82564 D12 -1.31827 0.00000 0.00000 -0.00008 -0.00008 -1.31835 D13 0.66509 0.00000 0.00000 -0.00010 -0.00010 0.66500 D14 -1.35233 0.00000 0.00000 -0.00010 -0.00010 -1.35242 D15 2.78685 0.00000 0.00000 -0.00008 -0.00008 2.78677 D16 -1.30075 0.00000 0.00000 -0.00010 -0.00010 -1.30085 D17 2.96502 0.00000 0.00000 -0.00010 -0.00010 2.96491 D18 0.82100 0.00000 0.00000 -0.00009 -0.00009 0.82092 D19 3.03137 0.00000 0.00000 -0.00009 -0.00009 3.03128 D20 -1.16032 0.00000 0.00000 -0.00010 -0.00010 -1.16042 D21 0.92966 0.00000 0.00000 -0.00009 -0.00009 0.92957 D22 -1.05678 0.00000 0.00000 -0.00011 -0.00011 -1.05690 D23 1.03471 0.00000 0.00000 -0.00012 -0.00012 1.03459 D24 3.12469 0.00000 0.00000 -0.00012 -0.00012 3.12457 D25 0.93524 0.00000 0.00000 -0.00010 -0.00010 0.93514 D26 3.02673 0.00000 0.00000 -0.00010 -0.00010 3.02663 D27 -1.16647 0.00000 0.00000 -0.00010 -0.00010 -1.16657 D28 0.97562 0.00000 0.00000 0.00001 0.00001 0.97563 D29 -1.17817 0.00001 0.00000 0.00004 0.00004 -1.17813 D30 3.06728 0.00000 0.00000 0.00002 0.00002 3.06730 D31 -2.15357 0.00000 0.00000 0.00001 0.00001 -2.15356 D32 1.71204 0.00000 0.00000 -0.00007 -0.00007 1.71197 D33 -0.05883 0.00000 0.00000 0.00003 0.00003 -0.05880 D34 -2.47640 0.00000 0.00000 -0.00004 -0.00004 -2.47645 D35 2.01329 0.00000 0.00000 0.00002 0.00002 2.01331 D36 -0.40429 0.00000 0.00000 -0.00005 -0.00005 -0.40434 D37 1.20586 0.00000 0.00000 0.00017 0.00017 1.20603 D38 -2.99247 0.00000 0.00000 0.00017 0.00017 -2.99230 D39 -0.87456 0.00000 0.00000 0.00015 0.00015 -0.87441 D40 -1.21292 0.00000 0.00000 0.00009 0.00009 -1.21283 D41 0.87193 0.00000 0.00000 0.00010 0.00010 0.87203 D42 2.98984 0.00000 0.00000 0.00008 0.00008 2.98992 D43 0.92965 -0.00001 0.00000 0.00002 0.00002 0.92966 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-2.022007D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0863 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5228 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5579 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5191 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4301 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0894 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5085 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0873 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5037 -DE/DX = 0.0 ! ! R13 R(10,21) 1.1841 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0949 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0898 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0894 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0898 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0892 -DE/DX = 0.0 ! ! R20 R(20,21) 1.3859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8843 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6179 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7814 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0121 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.7546 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7201 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.7493 -DE/DX = 0.0 ! ! A8 A(1,5,16) 111.0383 -DE/DX = 0.0 ! ! A9 A(1,5,20) 111.4191 -DE/DX = 0.0 ! ! A10 A(6,5,16) 110.342 -DE/DX = 0.0 ! ! A11 A(6,5,20) 106.6129 -DE/DX = 0.0 ! ! A12 A(16,5,20) 104.2647 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.0258 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5974 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.9405 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.7669 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.7965 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.4751 -DE/DX = 0.0 ! ! A19 A(6,9,11) 114.056 -DE/DX = 0.0 ! ! A20 A(6,9,12) 118.6567 -DE/DX = 0.0 ! ! A21 A(11,9,12) 113.879 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.3361 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.5458 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.7578 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.531 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.2194 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.2563 -DE/DX = 0.0 ! ! A28 A(5,16,17) 110.5809 -DE/DX = 0.0 ! ! A29 A(5,16,18) 109.8224 -DE/DX = 0.0 ! ! A30 A(5,16,19) 110.523 -DE/DX = 0.0 ! ! A31 A(17,16,18) 108.5982 -DE/DX = 0.0 ! ! A32 A(17,16,19) 108.7044 -DE/DX = 0.0 ! ! A33 A(18,16,19) 108.5579 -DE/DX = 0.0 ! ! A34 A(5,20,21) 109.8509 -DE/DX = 0.0 ! ! A35 A(10,21,20) 100.4687 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -61.8862 -DE/DX = 0.0 ! ! D2 D(2,1,5,16) 62.5266 -DE/DX = 0.0 ! ! D3 D(2,1,5,20) 178.2781 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 59.0345 -DE/DX = 0.0 ! ! D5 D(3,1,5,16) -176.5527 -DE/DX = 0.0 ! ! D6 D(3,1,5,20) -60.8012 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 178.8171 -DE/DX = 0.0 ! ! D8 D(4,1,5,16) -56.77 -DE/DX = 0.0 ! ! D9 D(4,1,5,20) 58.9815 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 162.9011 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 47.3114 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -75.5313 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) 38.1071 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) -77.4826 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 159.6747 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) -74.5275 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 169.8829 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) 47.0401 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 173.685 -DE/DX = 0.0 ! ! D20 D(1,5,16,18) -66.4815 -DE/DX = 0.0 ! ! D21 D(1,5,16,19) 53.2656 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) -60.5491 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) 59.2844 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 179.0315 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 53.5853 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 173.4189 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -66.8341 -DE/DX = 0.0 ! ! D28 D(1,5,20,21) 55.899 -DE/DX = 0.0 ! ! D29 D(6,5,20,21) -67.5039 -DE/DX = 0.0 ! ! D30 D(16,5,20,21) 175.7421 -DE/DX = 0.0 ! ! D31 D(5,6,9,11) -123.3906 -DE/DX = 0.0 ! ! D32 D(5,6,9,12) 98.0927 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) -3.3707 -DE/DX = 0.0 ! ! D34 D(7,6,9,12) -141.8874 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 115.3528 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) -23.1639 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 69.0909 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -171.4558 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) -50.1085 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -69.4953 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 49.9581 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 171.3053 -DE/DX = 0.0 ! ! D43 D(5,20,21,10) 53.2649 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795208 -0.239504 1.552312 2 1 0 -0.825282 -1.273032 1.897577 3 1 0 0.122476 0.222439 1.905032 4 1 0 -1.634163 0.298827 1.992377 5 6 0 -0.899297 -0.200262 0.033587 6 6 0 0.285394 -0.926791 -0.670423 7 1 0 -0.021631 -1.115161 -1.698512 8 1 0 0.418512 -1.895195 -0.178989 9 6 0 1.576435 -0.146637 -0.657566 10 1 0 1.072787 1.065056 -0.361166 11 1 0 1.994390 0.034972 -1.644753 12 6 0 2.605960 -0.473214 0.388683 13 1 0 3.041508 -1.459716 0.199066 14 1 0 3.420140 0.250501 0.388399 15 1 0 2.172212 -0.498746 1.388157 16 6 0 -2.225035 -0.773489 -0.437184 17 1 0 -2.339410 -0.640821 -1.512392 18 1 0 -2.267823 -1.838885 -0.211942 19 1 0 -3.055006 -0.279188 0.065992 20 8 0 -0.903117 1.143801 -0.455094 21 8 0 0.225104 1.811309 -0.005303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090089 0.000000 3 H 1.086254 1.770519 0.000000 4 H 1.089634 1.770316 1.760467 0.000000 5 C 1.522794 2.151924 2.173707 2.150809 0.000000 6 C 2.565271 2.819239 2.824932 3.503904 1.557873 7 H 3.454425 3.688176 3.846488 4.268757 2.146510 8 H 2.685485 2.499247 2.985825 3.707025 2.157454 9 C 3.242973 3.683174 2.969364 4.186714 2.570956 10 H 2.975345 3.764471 2.597835 3.667949 2.376125 11 H 4.251872 4.712698 4.017484 5.144388 3.353443 12 C 3.602304 3.832740 2.991812 4.598535 3.533755 13 H 4.247421 4.227512 3.776336 5.307574 4.140477 14 H 4.400450 4.756300 3.629815 5.302929 4.357364 15 H 2.983243 3.137515 2.233537 3.935695 3.370182 16 C 2.507516 2.767663 3.462464 2.720618 1.519144 17 H 3.455144 3.784199 4.299405 3.696447 2.158255 18 H 2.799858 2.617477 3.800548 3.135341 2.149008 19 H 2.705071 3.051901 3.705414 2.462490 2.157397 20 O 2.440257 3.373752 2.733303 2.690450 1.430149 21 O 2.770024 3.773251 2.486849 3.120128 2.304822 6 7 8 9 10 6 C 0.000000 7 H 1.089364 0.000000 8 H 1.094091 1.763840 0.000000 9 C 1.508507 2.139023 2.151111 0.000000 10 H 2.164043 2.782012 3.037161 1.345256 0.000000 11 H 2.189743 2.321645 2.890917 1.087293 1.886271 12 C 2.590843 3.416535 2.670058 1.503733 2.297644 13 H 2.938739 3.619716 2.685643 2.145794 3.250261 14 H 3.511945 4.250414 3.733057 2.156620 2.595268 15 H 2.825077 3.836723 2.735230 2.159610 2.591206 16 C 2.525897 2.561773 2.883267 3.859105 3.776461 17 H 2.771332 2.373128 3.310219 4.038413 3.984773 18 H 2.749734 2.789094 2.687127 4.223814 4.428861 19 H 3.481375 3.607449 3.838857 4.689494 4.362124 20 O 2.397139 2.725072 3.325422 2.802571 1.979702 21 O 2.818371 3.389995 3.715608 2.466799 1.184102 11 12 13 14 15 11 H 0.000000 12 C 2.183376 0.000000 13 H 2.594266 1.094917 0.000000 14 H 2.492574 1.089336 1.761832 0.000000 15 H 3.084642 1.089833 1.758714 1.765846 0.000000 16 C 4.462665 4.910268 5.349037 5.796391 4.768977 17 H 4.388170 5.300836 5.705607 6.130243 5.365455 18 H 4.871421 5.097015 5.338698 6.089242 4.906139 19 H 5.340575 5.673474 6.211187 6.504770 5.396308 20 O 3.322700 3.954784 4.771404 4.494444 3.943753 21 O 2.995587 3.323062 4.321285 3.577622 3.327058 16 17 18 19 20 16 C 0.000000 17 H 1.089383 0.000000 18 H 1.089786 1.769647 0.000000 19 H 1.089207 1.770354 1.769057 0.000000 20 O 2.328903 2.523032 3.289067 2.631929 0.000000 21 O 3.587602 3.854996 4.425077 3.890294 1.385916 21 21 O 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 6 0 -0.784852 -0.278478 1.553731 2 1 0 -0.813383 -1.320563 1.872383 3 1 0 0.135364 0.173766 1.912375 4 1 0 -1.620631 0.248711 2.012914 5 6 0 -0.898620 -0.199982 0.037223 6 6 0 0.281080 -0.908655 -0.692884 7 1 0 -0.032630 -1.070268 -1.723506 8 1 0 0.416714 -1.889490 -0.227479 9 6 0 1.572678 -0.129710 -0.668159 10 1 0 1.071712 1.074166 -0.337354 11 1 0 1.984431 0.077131 -1.652985 12 6 0 2.608659 -0.483684 0.362694 13 1 0 3.042352 -1.465169 0.144884 14 1 0 3.423285 0.239408 0.375879 15 1 0 2.181292 -0.534810 1.363933 16 6 0 -2.227708 -0.760230 -0.439688 17 1 0 -2.348867 -0.599788 -1.510358 18 1 0 -2.269739 -1.831067 -0.241759 19 1 0 -3.054128 -0.278691 0.081388 20 8 0 -0.904701 1.156252 -0.416558 21 8 0 0.226801 1.811385 0.043081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8529978 1.5504485 1.3795844 ********************************************************************** 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 -- -19.31258 -19.29896 -10.35653 -10.30842 -10.29618 Alpha occ. eigenvalues -- -10.28709 -10.28221 -10.27703 -1.24009 -0.99434 Alpha occ. eigenvalues -- -0.92002 -0.86101 -0.80246 -0.79616 -0.70075 Alpha occ. eigenvalues -- -0.68051 -0.59200 -0.57903 -0.57042 -0.54593 Alpha occ. eigenvalues -- -0.52313 -0.51138 -0.50284 -0.48491 -0.48164 Alpha occ. eigenvalues -- -0.46611 -0.46047 -0.44954 -0.42761 -0.41732 Alpha occ. eigenvalues -- -0.40951 -0.34384 -0.29318 Alpha virt. eigenvalues -- 0.02731 0.03400 0.03645 0.04148 0.05046 Alpha virt. eigenvalues -- 0.05449 0.05536 0.05979 0.06554 0.07531 Alpha virt. eigenvalues -- 0.07854 0.08333 0.08936 0.10129 0.10890 Alpha virt. eigenvalues -- 0.10910 0.11742 0.12086 0.12403 0.12737 Alpha virt. eigenvalues -- 0.12962 0.13293 0.13785 0.14302 0.14514 Alpha virt. eigenvalues -- 0.14817 0.14950 0.15803 0.16216 0.16393 Alpha virt. eigenvalues -- 0.17127 0.17427 0.18250 0.18782 0.19382 Alpha virt. eigenvalues -- 0.20167 0.20524 0.21388 0.21798 0.22652 Alpha virt. eigenvalues -- 0.23221 0.23475 0.24291 0.24514 0.24796 Alpha virt. eigenvalues -- 0.25169 0.26443 0.26630 0.26971 0.27361 Alpha virt. eigenvalues -- 0.27733 0.28615 0.28840 0.29765 0.30108 Alpha virt. eigenvalues -- 0.30427 0.30990 0.31795 0.32511 0.32837 Alpha virt. eigenvalues -- 0.33142 0.33469 0.33877 0.34682 0.34952 Alpha virt. eigenvalues -- 0.35126 0.35421 0.36323 0.36957 0.37330 Alpha virt. eigenvalues -- 0.37417 0.38421 0.38895 0.39234 0.39485 Alpha virt. eigenvalues -- 0.39737 0.39983 0.40579 0.40723 0.41439 Alpha virt. eigenvalues -- 0.41737 0.42112 0.42575 0.42899 0.43214 Alpha virt. eigenvalues -- 0.44309 0.44974 0.45097 0.45427 0.45894 Alpha virt. eigenvalues -- 0.46535 0.46942 0.47746 0.48230 0.48417 Alpha virt. eigenvalues -- 0.48541 0.49268 0.50041 0.51126 0.51305 Alpha virt. eigenvalues -- 0.51468 0.52261 0.52988 0.53306 0.53876 Alpha virt. eigenvalues -- 0.54361 0.54628 0.55414 0.55622 0.56092 Alpha virt. eigenvalues -- 0.56892 0.57327 0.57785 0.58536 0.59360 Alpha virt. eigenvalues -- 0.60009 0.60497 0.60581 0.60689 0.61888 Alpha virt. eigenvalues -- 0.62525 0.63213 0.63595 0.63658 0.64570 Alpha virt. eigenvalues -- 0.64835 0.65697 0.66070 0.67320 0.67913 Alpha virt. eigenvalues -- 0.68446 0.68553 0.70492 0.71563 0.72467 Alpha virt. eigenvalues -- 0.72593 0.73854 0.74362 0.76013 0.76660 Alpha virt. eigenvalues -- 0.76880 0.77627 0.77681 0.78373 0.78708 Alpha virt. eigenvalues -- 0.79417 0.79817 0.80339 0.81303 0.81680 Alpha virt. eigenvalues -- 0.82393 0.82748 0.84142 0.84194 0.85030 Alpha virt. eigenvalues -- 0.85230 0.85682 0.86466 0.87629 0.87945 Alpha virt. eigenvalues -- 0.88574 0.89644 0.90340 0.91320 0.91806 Alpha virt. eigenvalues -- 0.92271 0.92413 0.93392 0.93671 0.93804 Alpha virt. eigenvalues -- 0.94972 0.95277 0.96272 0.96661 0.97482 Alpha virt. eigenvalues -- 0.97599 0.98181 0.98419 0.99094 0.99906 Alpha virt. eigenvalues -- 1.00660 1.01573 1.01805 1.03208 1.03826 Alpha virt. eigenvalues -- 1.04506 1.06031 1.06121 1.06768 1.07880 Alpha virt. eigenvalues -- 1.08443 1.09397 1.09706 1.10044 1.11118 Alpha virt. eigenvalues -- 1.11316 1.11695 1.12273 1.12602 1.13184 Alpha virt. eigenvalues -- 1.13737 1.14908 1.15397 1.15843 1.17182 Alpha virt. eigenvalues -- 1.17831 1.18295 1.19456 1.20060 1.20791 Alpha virt. eigenvalues -- 1.21149 1.21819 1.23326 1.23878 1.24225 Alpha virt. eigenvalues -- 1.24701 1.25641 1.26026 1.26843 1.28100 Alpha virt. eigenvalues -- 1.28836 1.30109 1.31618 1.32184 1.32202 Alpha virt. eigenvalues -- 1.33451 1.33657 1.34676 1.35379 1.36688 Alpha virt. eigenvalues -- 1.37420 1.38052 1.38838 1.39614 1.40091 Alpha virt. eigenvalues -- 1.40455 1.41393 1.41917 1.42768 1.42850 Alpha virt. eigenvalues -- 1.44111 1.45506 1.46717 1.47646 1.48063 Alpha virt. eigenvalues -- 1.48491 1.49566 1.50361 1.50919 1.51495 Alpha virt. eigenvalues -- 1.51974 1.53035 1.53679 1.55241 1.55446 Alpha virt. eigenvalues -- 1.56628 1.57046 1.57242 1.57861 1.58335 Alpha virt. eigenvalues -- 1.58879 1.59391 1.60665 1.61048 1.62040 Alpha virt. eigenvalues -- 1.62744 1.63129 1.63678 1.64291 1.64641 Alpha virt. eigenvalues -- 1.65449 1.65622 1.67302 1.67580 1.67617 Alpha virt. eigenvalues -- 1.69167 1.69846 1.70990 1.71370 1.71845 Alpha virt. eigenvalues -- 1.72420 1.73597 1.74672 1.75151 1.75853 Alpha virt. eigenvalues -- 1.76329 1.77600 1.77811 1.79162 1.79334 Alpha virt. eigenvalues -- 1.80080 1.80884 1.81291 1.82047 1.82917 Alpha virt. eigenvalues -- 1.83757 1.84593 1.86503 1.86657 1.88168 Alpha virt. eigenvalues -- 1.89211 1.89491 1.90360 1.91805 1.92444 Alpha virt. eigenvalues -- 1.93189 1.94533 1.95543 1.96798 1.97920 Alpha virt. eigenvalues -- 1.98401 1.99249 1.99440 2.00359 2.02205 Alpha virt. eigenvalues -- 2.02956 2.03325 2.05033 2.05949 2.06958 Alpha virt. eigenvalues -- 2.08293 2.08452 2.10104 2.11112 2.11924 Alpha virt. eigenvalues -- 2.12496 2.13947 2.14491 2.14985 2.16439 Alpha virt. eigenvalues -- 2.17004 2.17784 2.19028 2.21014 2.21469 Alpha virt. eigenvalues -- 2.22713 2.23225 2.24917 2.25961 2.27068 Alpha virt. eigenvalues -- 2.28454 2.30112 2.30883 2.31306 2.31868 Alpha virt. eigenvalues -- 2.33781 2.35108 2.36435 2.36934 2.37858 Alpha virt. eigenvalues -- 2.38940 2.40696 2.41448 2.43026 2.45332 Alpha virt. eigenvalues -- 2.45726 2.47646 2.48493 2.50223 2.52031 Alpha virt. eigenvalues -- 2.55319 2.60194 2.61265 2.61820 2.63855 Alpha virt. eigenvalues -- 2.65256 2.68561 2.69916 2.72695 2.73342 Alpha virt. eigenvalues -- 2.77138 2.79138 2.79911 2.84217 2.86494 Alpha virt. eigenvalues -- 2.89599 2.92878 2.94791 2.95643 2.98072 Alpha virt. eigenvalues -- 3.01168 3.02906 3.04586 3.07516 3.10918 Alpha virt. eigenvalues -- 3.13109 3.14539 3.16876 3.18753 3.20539 Alpha virt. eigenvalues -- 3.23620 3.25422 3.26942 3.27265 3.28733 Alpha virt. eigenvalues -- 3.30366 3.32854 3.33647 3.35077 3.37116 Alpha virt. eigenvalues -- 3.38286 3.39336 3.41100 3.41914 3.42683 Alpha virt. eigenvalues -- 3.44301 3.45290 3.46776 3.47190 3.49389 Alpha virt. eigenvalues -- 3.50138 3.51025 3.52057 3.52761 3.53454 Alpha virt. eigenvalues -- 3.55427 3.56085 3.56994 3.57686 3.58712 Alpha virt. eigenvalues -- 3.59805 3.60544 3.61477 3.63327 3.63542 Alpha virt. eigenvalues -- 3.64457 3.65134 3.66212 3.67141 3.68430 Alpha virt. eigenvalues -- 3.69852 3.71022 3.72129 3.72531 3.72798 Alpha virt. eigenvalues -- 3.74732 3.76189 3.76675 3.77637 3.78743 Alpha virt. eigenvalues -- 3.80070 3.81750 3.82418 3.83738 3.84471 Alpha virt. eigenvalues -- 3.85091 3.86361 3.87272 3.90612 3.91222 Alpha virt. eigenvalues -- 3.92884 3.94077 3.94502 3.95258 3.96258 Alpha virt. eigenvalues -- 3.97110 3.98966 3.99294 4.01169 4.01827 Alpha virt. eigenvalues -- 4.02213 4.03621 4.05771 4.06300 4.08479 Alpha virt. eigenvalues -- 4.08680 4.09689 4.11141 4.13130 4.13925 Alpha virt. eigenvalues -- 4.15134 4.16045 4.17308 4.18212 4.19096 Alpha virt. eigenvalues -- 4.21090 4.23420 4.23779 4.25623 4.26842 Alpha virt. eigenvalues -- 4.27483 4.29238 4.31792 4.33205 4.34666 Alpha virt. eigenvalues -- 4.35341 4.36436 4.38164 4.38812 4.42122 Alpha virt. eigenvalues -- 4.43453 4.44605 4.46821 4.48777 4.49952 Alpha virt. eigenvalues -- 4.50024 4.54578 4.55717 4.56838 4.57138 Alpha virt. eigenvalues -- 4.58333 4.58962 4.61340 4.61881 4.62327 Alpha virt. eigenvalues -- 4.65247 4.65679 4.65822 4.67779 4.68123 Alpha virt. eigenvalues -- 4.70225 4.71249 4.72572 4.73924 4.76035 Alpha virt. eigenvalues -- 4.77243 4.78795 4.80616 4.82464 4.84856 Alpha virt. eigenvalues -- 4.86371 4.88575 4.89982 4.91368 4.92710 Alpha virt. eigenvalues -- 4.94415 4.95022 4.97647 4.98109 4.99622 Alpha virt. eigenvalues -- 5.00752 5.01299 5.03113 5.04264 5.05137 Alpha virt. eigenvalues -- 5.07167 5.07743 5.10069 5.12408 5.13075 Alpha virt. eigenvalues -- 5.14594 5.15119 5.17388 5.17825 5.20185 Alpha virt. eigenvalues -- 5.20747 5.22312 5.25963 5.26912 5.27815 Alpha virt. eigenvalues -- 5.28254 5.31323 5.32559 5.33935 5.34417 Alpha virt. eigenvalues -- 5.36384 5.37991 5.39399 5.40537 5.42684 Alpha virt. eigenvalues -- 5.44428 5.46850 5.48068 5.49939 5.52876 Alpha virt. eigenvalues -- 5.53887 5.56095 5.57905 5.59985 5.62952 Alpha virt. eigenvalues -- 5.65037 5.66516 5.68585 5.72592 5.77855 Alpha virt. eigenvalues -- 5.81106 5.82483 5.84567 5.84909 5.86851 Alpha virt. eigenvalues -- 5.89258 5.92306 5.94669 5.97365 6.00116 Alpha virt. eigenvalues -- 6.02328 6.03514 6.07045 6.08267 6.10699 Alpha virt. eigenvalues -- 6.13616 6.18517 6.27241 6.35141 6.36907 Alpha virt. eigenvalues -- 6.40338 6.48304 6.52504 6.56372 6.57504 Alpha virt. eigenvalues -- 6.58499 6.61628 6.62611 6.64418 6.70844 Alpha virt. eigenvalues -- 6.72941 6.74796 6.76908 6.78898 6.85665 Alpha virt. eigenvalues -- 6.94998 7.04470 7.08801 7.09896 7.14070 Alpha virt. eigenvalues -- 7.18632 7.20867 7.26195 7.42432 7.48910 Alpha virt. eigenvalues -- 7.57571 7.63789 7.86697 8.03436 8.10262 Alpha virt. eigenvalues -- 8.51074 14.46953 15.87635 17.20841 17.59527 Alpha virt. eigenvalues -- 18.07818 18.46308 18.75227 19.62973 Beta occ. eigenvalues -- -19.31044 -19.28837 -10.35597 -10.30111 -10.29630 Beta occ. eigenvalues -- -10.28734 -10.28224 -10.27700 -1.22699 -0.97860 Beta occ. eigenvalues -- -0.90836 -0.85350 -0.80104 -0.79529 -0.68484 Beta occ. eigenvalues -- -0.67078 -0.58123 -0.57212 -0.56465 -0.54076 Beta occ. eigenvalues -- -0.51401 -0.50225 -0.49228 -0.48260 -0.47833 Beta occ. eigenvalues -- -0.46333 -0.44940 -0.44424 -0.41849 -0.41122 Beta occ. eigenvalues -- -0.38793 -0.32668 Beta virt. eigenvalues -- -0.03453 0.02933 0.03500 0.03726 0.04356 Beta virt. eigenvalues -- 0.05133 0.05585 0.05639 0.06124 0.06759 Beta virt. eigenvalues -- 0.07605 0.07952 0.08475 0.09036 0.10251 Beta virt. eigenvalues -- 0.10967 0.11039 0.11834 0.12221 0.12502 Beta virt. eigenvalues -- 0.12832 0.13106 0.13426 0.13988 0.14368 Beta virt. eigenvalues -- 0.14668 0.14960 0.15130 0.16023 0.16365 Beta virt. eigenvalues -- 0.16538 0.17207 0.17590 0.18363 0.18941 Beta virt. eigenvalues -- 0.19526 0.20315 0.20717 0.21629 0.21981 Beta virt. eigenvalues -- 0.22859 0.23339 0.23633 0.24485 0.24748 Beta virt. eigenvalues -- 0.24917 0.25390 0.26682 0.26789 0.27112 Beta virt. eigenvalues -- 0.27524 0.27983 0.28752 0.28980 0.29872 Beta virt. eigenvalues -- 0.30203 0.30737 0.31068 0.31896 0.32762 Beta virt. eigenvalues -- 0.32960 0.33258 0.33614 0.33976 0.34768 Beta virt. eigenvalues -- 0.35080 0.35253 0.35486 0.36467 0.37086 Beta virt. eigenvalues -- 0.37430 0.37667 0.38612 0.39051 0.39381 Beta virt. eigenvalues -- 0.39585 0.39882 0.40287 0.40826 0.40853 Beta virt. eigenvalues -- 0.41700 0.41909 0.42237 0.42710 0.42986 Beta virt. eigenvalues -- 0.43286 0.44595 0.45050 0.45366 0.45527 Beta virt. eigenvalues -- 0.46106 0.46774 0.47016 0.47792 0.48490 Beta virt. eigenvalues -- 0.48521 0.48654 0.49401 0.50242 0.51196 Beta virt. eigenvalues -- 0.51412 0.51810 0.52414 0.53083 0.53412 Beta virt. eigenvalues -- 0.53946 0.54477 0.54746 0.55555 0.55758 Beta virt. eigenvalues -- 0.56182 0.56968 0.57499 0.57934 0.58627 Beta virt. eigenvalues -- 0.59575 0.60245 0.60609 0.60687 0.60778 Beta virt. eigenvalues -- 0.62092 0.62589 0.63321 0.63716 0.63825 Beta virt. eigenvalues -- 0.64720 0.64951 0.65825 0.66231 0.67436 Beta virt. eigenvalues -- 0.68151 0.68563 0.68670 0.70530 0.71618 Beta virt. eigenvalues -- 0.72560 0.72696 0.73912 0.74428 0.76083 Beta virt. eigenvalues -- 0.76700 0.76933 0.77744 0.77786 0.78525 Beta virt. eigenvalues -- 0.78805 0.79521 0.79849 0.80386 0.81368 Beta virt. eigenvalues -- 0.81782 0.82545 0.82847 0.84209 0.84386 Beta virt. eigenvalues -- 0.85088 0.85329 0.85789 0.86609 0.87728 Beta virt. eigenvalues -- 0.88015 0.88631 0.89717 0.90445 0.91366 Beta virt. eigenvalues -- 0.91955 0.92375 0.92481 0.93503 0.93741 Beta virt. eigenvalues -- 0.93922 0.95216 0.95355 0.96365 0.96762 Beta virt. eigenvalues -- 0.97577 0.97692 0.98257 0.98491 0.99178 Beta virt. eigenvalues -- 1.00093 1.00798 1.01616 1.01976 1.03305 Beta virt. eigenvalues -- 1.03955 1.04586 1.06130 1.06207 1.06827 Beta virt. eigenvalues -- 1.08088 1.08541 1.09571 1.09755 1.10226 Beta virt. eigenvalues -- 1.11211 1.11456 1.11753 1.12356 1.12692 Beta virt. eigenvalues -- 1.13329 1.13901 1.14957 1.15493 1.15950 Beta virt. eigenvalues -- 1.17234 1.17998 1.18347 1.19490 1.20172 Beta virt. eigenvalues -- 1.20865 1.21250 1.21953 1.23383 1.23897 Beta virt. eigenvalues -- 1.24255 1.24772 1.25737 1.26086 1.26943 Beta virt. eigenvalues -- 1.28137 1.28897 1.30157 1.31705 1.32222 Beta virt. eigenvalues -- 1.32334 1.33561 1.33803 1.34715 1.35464 Beta virt. eigenvalues -- 1.36754 1.37460 1.38132 1.38922 1.39758 Beta virt. eigenvalues -- 1.40191 1.40505 1.41438 1.42035 1.42824 Beta virt. eigenvalues -- 1.42920 1.44171 1.45574 1.46791 1.47764 Beta virt. eigenvalues -- 1.48200 1.48552 1.49801 1.50469 1.51033 Beta virt. eigenvalues -- 1.51604 1.52071 1.53172 1.53767 1.55499 Beta virt. eigenvalues -- 1.55566 1.56721 1.57167 1.57437 1.58003 Beta virt. eigenvalues -- 1.58424 1.58959 1.59469 1.60764 1.61240 Beta virt. eigenvalues -- 1.62178 1.62853 1.63301 1.63752 1.64369 Beta virt. eigenvalues -- 1.64756 1.65534 1.65737 1.67409 1.67680 Beta virt. eigenvalues -- 1.67768 1.69257 1.69988 1.71122 1.71551 Beta virt. eigenvalues -- 1.71990 1.72584 1.73785 1.74829 1.75283 Beta virt. eigenvalues -- 1.75943 1.76439 1.77744 1.77994 1.79371 Beta virt. eigenvalues -- 1.79512 1.80271 1.81013 1.81434 1.82112 Beta virt. eigenvalues -- 1.83040 1.83874 1.84804 1.86704 1.86801 Beta virt. eigenvalues -- 1.88459 1.89340 1.89687 1.90541 1.91907 Beta virt. eigenvalues -- 1.92607 1.93347 1.94725 1.95676 1.96970 Beta virt. eigenvalues -- 1.98061 1.98544 1.99488 1.99684 2.00506 Beta virt. eigenvalues -- 2.02332 2.03159 2.03537 2.05395 2.06013 Beta virt. eigenvalues -- 2.07100 2.08454 2.08614 2.10223 2.11190 Beta virt. eigenvalues -- 2.12079 2.12578 2.14063 2.14579 2.15163 Beta virt. eigenvalues -- 2.16556 2.17208 2.18060 2.19260 2.21135 Beta virt. eigenvalues -- 2.21761 2.22896 2.23398 2.25109 2.26164 Beta virt. eigenvalues -- 2.27385 2.28854 2.30408 2.31068 2.31466 Beta virt. eigenvalues -- 2.32127 2.33979 2.35279 2.36628 2.37203 Beta virt. eigenvalues -- 2.38102 2.39078 2.40948 2.41720 2.43290 Beta virt. eigenvalues -- 2.45709 2.45911 2.48078 2.48777 2.50414 Beta virt. eigenvalues -- 2.52251 2.55592 2.60462 2.61665 2.62615 Beta virt. eigenvalues -- 2.64031 2.65607 2.68819 2.70234 2.72912 Beta virt. eigenvalues -- 2.73554 2.77462 2.79491 2.80235 2.84557 Beta virt. eigenvalues -- 2.86735 2.90050 2.93236 2.95447 2.96167 Beta virt. eigenvalues -- 2.98460 3.01452 3.03366 3.04972 3.07728 Beta virt. eigenvalues -- 3.11152 3.13588 3.14662 3.17061 3.18999 Beta virt. eigenvalues -- 3.20987 3.23972 3.25618 3.27181 3.27622 Beta virt. eigenvalues -- 3.28973 3.30646 3.33131 3.33869 3.35243 Beta virt. eigenvalues -- 3.37288 3.38523 3.39910 3.41402 3.42168 Beta virt. eigenvalues -- 3.43079 3.44438 3.45534 3.47114 3.47411 Beta virt. eigenvalues -- 3.49621 3.50314 3.51467 3.52182 3.52938 Beta virt. eigenvalues -- 3.53706 3.55612 3.56210 3.57187 3.58112 Beta virt. eigenvalues -- 3.59004 3.60012 3.60826 3.61855 3.63674 Beta virt. eigenvalues -- 3.63836 3.64705 3.65506 3.66384 3.67394 Beta virt. eigenvalues -- 3.68671 3.70126 3.71400 3.72451 3.72728 Beta virt. eigenvalues -- 3.73055 3.75056 3.76468 3.76950 3.77907 Beta virt. eigenvalues -- 3.78980 3.80268 3.81870 3.82827 3.84089 Beta virt. eigenvalues -- 3.84595 3.85546 3.86760 3.87635 3.90794 Beta virt. eigenvalues -- 3.91435 3.93036 3.94316 3.94772 3.95615 Beta virt. eigenvalues -- 3.96379 3.97289 3.99096 3.99553 4.01395 Beta virt. eigenvalues -- 4.02322 4.02372 4.03801 4.06150 4.06472 Beta virt. eigenvalues -- 4.08628 4.09151 4.09970 4.11293 4.13775 Beta virt. eigenvalues -- 4.14320 4.15349 4.16303 4.17574 4.18545 Beta virt. eigenvalues -- 4.19433 4.21418 4.23577 4.24025 4.25845 Beta virt. eigenvalues -- 4.27256 4.27670 4.29610 4.32089 4.33428 Beta virt. eigenvalues -- 4.34850 4.35610 4.36940 4.38488 4.39275 Beta virt. eigenvalues -- 4.42328 4.43654 4.44838 4.47031 4.49034 Beta virt. eigenvalues -- 4.50174 4.50245 4.54726 4.55899 4.57056 Beta virt. eigenvalues -- 4.57263 4.58588 4.59129 4.61440 4.61991 Beta virt. eigenvalues -- 4.62687 4.65646 4.65788 4.66159 4.68074 Beta virt. eigenvalues -- 4.68426 4.70453 4.71489 4.72782 4.74167 Beta virt. eigenvalues -- 4.76253 4.77327 4.79005 4.80886 4.82758 Beta virt. eigenvalues -- 4.85037 4.86515 4.88851 4.90215 4.91535 Beta virt. eigenvalues -- 4.92973 4.94701 4.95272 4.97880 4.98299 Beta virt. eigenvalues -- 4.99887 5.01010 5.01479 5.03388 5.04489 Beta virt. eigenvalues -- 5.05285 5.07367 5.07887 5.10243 5.12619 Beta virt. eigenvalues -- 5.13394 5.14782 5.15345 5.17562 5.18031 Beta virt. eigenvalues -- 5.20510 5.21031 5.22502 5.26271 5.27177 Beta virt. eigenvalues -- 5.27931 5.28409 5.31484 5.32782 5.34155 Beta virt. eigenvalues -- 5.34682 5.36679 5.38167 5.39670 5.40619 Beta virt. eigenvalues -- 5.42832 5.44704 5.47067 5.48325 5.50091 Beta virt. eigenvalues -- 5.52991 5.54207 5.56320 5.58130 5.60144 Beta virt. eigenvalues -- 5.63619 5.65208 5.66919 5.69004 5.72988 Beta virt. eigenvalues -- 5.78188 5.81313 5.83236 5.84728 5.85189 Beta virt. eigenvalues -- 5.87474 5.89417 5.92397 5.94937 5.97476 Beta virt. eigenvalues -- 6.00403 6.02661 6.03688 6.07150 6.08321 Beta virt. eigenvalues -- 6.11004 6.13778 6.18912 6.27875 6.35700 Beta virt. eigenvalues -- 6.37412 6.41069 6.49104 6.53303 6.56677 Beta virt. eigenvalues -- 6.57792 6.58625 6.61869 6.63200 6.65186 Beta virt. eigenvalues -- 6.71241 6.74295 6.75201 6.77677 6.79208 Beta virt. eigenvalues -- 6.86130 6.97027 7.05045 7.10302 7.10575 Beta virt. eigenvalues -- 7.15828 7.19488 7.22137 7.28851 7.43842 Beta virt. eigenvalues -- 7.50122 7.59289 7.65632 7.87864 8.05781 Beta virt. eigenvalues -- 8.11684 8.51589 14.48302 15.87936 17.21241 Beta virt. eigenvalues -- 17.59643 18.07839 18.46628 18.75605 19.62994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.630418 0.333308 0.378495 0.532111 -0.496744 -0.005999 2 H 0.333308 0.369716 -0.007602 -0.003928 0.075390 -0.011869 3 H 0.378495 -0.007602 0.410326 -0.025418 -0.083110 -0.065022 4 H 0.532111 -0.003928 -0.025418 0.434768 -0.125844 0.035534 5 C -0.496744 0.075390 -0.083110 -0.125844 6.406489 -0.521180 6 C -0.005999 -0.011869 -0.065022 0.035534 -0.521180 6.585995 7 H 0.041469 0.007000 0.000508 0.002790 -0.058704 0.542822 8 H 0.011010 -0.009951 -0.001160 0.003056 0.102610 0.191422 9 C -0.048235 0.006759 0.017998 -0.010310 0.145547 -0.136407 10 H -0.013394 0.001185 -0.011312 0.002632 -0.009258 0.098569 11 H -0.002207 -0.001973 -0.000915 0.000594 -0.002564 -0.180124 12 C -0.010497 0.001606 -0.011645 0.002430 -0.034934 0.089647 13 H 0.000329 -0.000333 -0.000822 -0.000019 -0.013611 0.026101 14 H -0.001621 0.000218 -0.002226 -0.000057 -0.001696 0.003404 15 H 0.011142 -0.000645 -0.004217 0.002486 0.003273 -0.031341 16 C -0.109414 -0.016946 0.030513 -0.038211 -0.799644 -0.011570 17 H 0.000203 -0.000590 0.002894 -0.004342 -0.120141 -0.039245 18 H -0.007916 -0.003901 -0.000474 -0.000139 -0.061541 -0.000246 19 H -0.025920 -0.002913 0.001299 -0.010341 -0.040198 0.004838 20 O 0.137275 -0.009147 0.009957 -0.001249 -0.606953 0.144296 21 O -0.032458 -0.003988 -0.020015 0.005985 -0.049223 0.103679 7 8 9 10 11 12 1 C 0.041469 0.011010 -0.048235 -0.013394 -0.002207 -0.010497 2 H 0.007000 -0.009951 0.006759 0.001185 -0.001973 0.001606 3 H 0.000508 -0.001160 0.017998 -0.011312 -0.000915 -0.011645 4 H 0.002790 0.003056 -0.010310 0.002632 0.000594 0.002430 5 C -0.058704 0.102610 0.145547 -0.009258 -0.002564 -0.034934 6 C 0.542822 0.191422 -0.136407 0.098569 -0.180124 0.089647 7 H 0.686792 -0.070919 -0.165091 0.022399 -0.075057 0.014739 8 H -0.070919 0.455661 -0.029774 -0.017204 0.023656 -0.004034 9 C -0.165091 -0.029774 6.383362 0.178563 0.273140 -0.055686 10 H 0.022399 -0.017204 0.178563 0.450236 -0.154450 0.013395 11 H -0.075057 0.023656 0.273140 -0.154450 0.919973 -0.122302 12 C 0.014739 -0.004034 -0.055686 0.013395 -0.122302 5.858403 13 H 0.004535 -0.011893 -0.020784 0.008548 -0.027212 0.451396 14 H -0.000524 0.000467 -0.010927 0.005510 -0.028477 0.460355 15 H 0.001683 0.004648 0.008881 -0.018310 0.019215 0.286628 16 C -0.124710 0.011941 -0.013356 -0.002780 0.004585 0.000076 17 H -0.038943 0.007142 0.007037 -0.000288 -0.001251 0.000370 18 H -0.007458 -0.009164 0.008489 0.001705 -0.000018 -0.001909 19 H -0.002118 0.001398 -0.002031 -0.002156 0.000692 0.001420 20 O 0.009737 -0.010858 0.050534 0.048891 0.011962 0.002117 21 O 0.002663 -0.001967 -0.255236 0.039042 -0.051505 0.024377 13 14 15 16 17 18 1 C 0.000329 -0.001621 0.011142 -0.109414 0.000203 -0.007916 2 H -0.000333 0.000218 -0.000645 -0.016946 -0.000590 -0.003901 3 H -0.000822 -0.002226 -0.004217 0.030513 0.002894 -0.000474 4 H -0.000019 -0.000057 0.002486 -0.038211 -0.004342 -0.000139 5 C -0.013611 -0.001696 0.003273 -0.799644 -0.120141 -0.061541 6 C 0.026101 0.003404 -0.031341 -0.011570 -0.039245 -0.000246 7 H 0.004535 -0.000524 0.001683 -0.124710 -0.038943 -0.007458 8 H -0.011893 0.000467 0.004648 0.011941 0.007142 -0.009164 9 C -0.020784 -0.010927 0.008881 -0.013356 0.007037 0.008489 10 H 0.008548 0.005510 -0.018310 -0.002780 -0.000288 0.001705 11 H -0.027212 -0.028477 0.019215 0.004585 -0.001251 -0.000018 12 C 0.451396 0.460355 0.286628 0.000076 0.000370 -0.001909 13 H 0.381389 0.024201 -0.027400 0.001599 -0.000053 0.000214 14 H 0.024201 0.358201 -0.013143 0.000166 0.000050 0.000015 15 H -0.027400 -0.013143 0.387854 -0.000488 0.000332 -0.000728 16 C 0.001599 0.000166 -0.000488 7.079644 0.501341 0.435046 17 H -0.000053 0.000050 0.000332 0.501341 0.399465 -0.000602 18 H 0.000214 0.000015 -0.000728 0.435046 -0.000602 0.379426 19 H 0.000091 -0.000006 0.000306 0.426476 0.008667 -0.007770 20 O 0.000627 0.000458 0.001321 0.039172 0.029293 -0.003135 21 O 0.001016 -0.000920 0.003972 0.004502 -0.002389 0.001648 19 20 21 1 C -0.025920 0.137275 -0.032458 2 H -0.002913 -0.009147 -0.003988 3 H 0.001299 0.009957 -0.020015 4 H -0.010341 -0.001249 0.005985 5 C -0.040198 -0.606953 -0.049223 6 C 0.004838 0.144296 0.103679 7 H -0.002118 0.009737 0.002663 8 H 0.001398 -0.010858 -0.001967 9 C -0.002031 0.050534 -0.255236 10 H -0.002156 0.048891 0.039042 11 H 0.000692 0.011962 -0.051505 12 C 0.001420 0.002117 0.024377 13 H 0.000091 0.000627 0.001016 14 H -0.000006 0.000458 -0.000920 15 H 0.000306 0.001321 0.003972 16 C 0.426476 0.039172 0.004502 17 H 0.008667 0.029293 -0.002389 18 H -0.007770 -0.003135 0.001648 19 H 0.375684 0.004616 -0.002986 20 O 0.004616 9.049055 -0.295140 21 O -0.002986 -0.295140 9.091798 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.005066 -0.000978 -0.006422 0.001614 0.005996 0.018115 2 H -0.000978 0.001428 0.001894 -0.002482 0.005208 -0.003161 3 H -0.006422 0.001894 0.006932 -0.002582 0.005851 -0.003399 4 H 0.001614 -0.002482 -0.002582 0.006294 -0.010364 0.004828 5 C 0.005996 0.005208 0.005851 -0.010364 0.111176 -0.032667 6 C 0.018115 -0.003161 -0.003399 0.004828 -0.032667 0.024317 7 H -0.001014 0.000335 0.000600 -0.000214 -0.000268 0.007719 8 H -0.000136 -0.001553 -0.002016 0.000974 -0.006502 0.016666 9 C -0.017600 0.002111 0.013489 -0.004705 0.037156 -0.106510 10 H -0.000321 -0.000763 -0.003187 0.000961 -0.000536 -0.005345 11 H 0.000777 0.000337 0.001351 -0.000238 0.002498 0.000079 12 C 0.002021 0.000100 0.000521 0.000248 -0.002336 0.014902 13 H 0.000140 0.000018 0.000103 -0.000022 0.000023 0.001505 14 H 0.000036 -0.000032 -0.000256 -0.000009 0.000462 -0.000022 15 H 0.001102 -0.000092 -0.002691 0.000439 -0.002052 0.002740 16 C -0.001535 -0.001941 -0.002217 0.003718 -0.042364 0.017383 17 H -0.000318 -0.000213 -0.000218 0.000375 -0.011174 0.004282 18 H 0.001020 0.000200 0.000234 -0.000482 0.005687 -0.004053 19 H -0.000460 0.000075 0.000135 -0.000022 0.000186 0.001305 20 O -0.007813 -0.000614 0.001299 0.003054 -0.016078 -0.012378 21 O 0.008759 -0.000600 -0.006593 0.000169 -0.002514 0.030281 7 8 9 10 11 12 1 C -0.001014 -0.000136 -0.017600 -0.000321 0.000777 0.002021 2 H 0.000335 -0.001553 0.002111 -0.000763 0.000337 0.000100 3 H 0.000600 -0.002016 0.013489 -0.003187 0.001351 0.000521 4 H -0.000214 0.000974 -0.004705 0.000961 -0.000238 0.000248 5 C -0.000268 -0.006502 0.037156 -0.000536 0.002498 -0.002336 6 C 0.007719 0.016666 -0.106510 -0.005345 0.000079 0.014902 7 H 0.008962 -0.006579 -0.002362 -0.004975 0.007395 0.001526 8 H -0.006579 0.008978 -0.005874 0.003418 -0.001392 -0.000674 9 C -0.002362 -0.005874 0.774576 -0.009065 0.063427 -0.021735 10 H -0.004975 0.003418 -0.009065 -0.108040 0.018567 0.001871 11 H 0.007395 -0.001392 0.063427 0.018567 -0.069192 0.002889 12 C 0.001526 -0.000674 -0.021735 0.001871 0.002889 -0.002600 13 H -0.000162 0.000925 -0.003751 -0.001726 0.002120 0.008271 14 H -0.000118 0.000197 -0.008355 0.001904 0.000198 0.003530 15 H 0.000289 -0.000830 -0.000268 0.003405 -0.002243 -0.000516 16 C -0.007603 0.004109 -0.012392 -0.000583 -0.002111 -0.000528 17 H -0.001228 0.000395 -0.002791 0.000351 -0.000381 -0.000049 18 H 0.000439 -0.000168 0.000806 -0.000254 0.000035 0.000133 19 H 0.000098 -0.000039 0.000116 -0.000425 0.000020 -0.000032 20 O 0.006668 -0.002237 0.039199 -0.003360 0.004001 0.000547 21 O -0.005136 0.004807 -0.154082 -0.017905 -0.015425 0.001917 13 14 15 16 17 18 1 C 0.000140 0.000036 0.001102 -0.001535 -0.000318 0.001020 2 H 0.000018 -0.000032 -0.000092 -0.001941 -0.000213 0.000200 3 H 0.000103 -0.000256 -0.002691 -0.002217 -0.000218 0.000234 4 H -0.000022 -0.000009 0.000439 0.003718 0.000375 -0.000482 5 C 0.000023 0.000462 -0.002052 -0.042364 -0.011174 0.005687 6 C 0.001505 -0.000022 0.002740 0.017383 0.004282 -0.004053 7 H -0.000162 -0.000118 0.000289 -0.007603 -0.001228 0.000439 8 H 0.000925 0.000197 -0.000830 0.004109 0.000395 -0.000168 9 C -0.003751 -0.008355 -0.000268 -0.012392 -0.002791 0.000806 10 H -0.001726 0.001904 0.003405 -0.000583 0.000351 -0.000254 11 H 0.002120 0.000198 -0.002243 -0.002111 -0.000381 0.000035 12 C 0.008271 0.003530 -0.000516 -0.000528 -0.000049 0.000133 13 H 0.004093 0.000954 0.003426 -0.000114 0.000000 -0.000007 14 H 0.000954 0.002338 0.000251 0.000092 0.000014 0.000007 15 H 0.003426 0.000251 -0.000310 0.000378 0.000023 -0.000012 16 C -0.000114 0.000092 0.000378 0.028356 0.006246 -0.003540 17 H 0.000000 0.000014 0.000023 0.006246 0.001080 0.000098 18 H -0.000007 0.000007 -0.000012 -0.003540 0.000098 -0.000650 19 H 0.000003 0.000006 -0.000040 -0.001805 -0.000637 0.000525 20 O -0.000342 -0.000251 -0.000185 0.004505 0.000321 -0.000187 21 O 0.001327 0.000952 0.001141 0.011531 0.001842 -0.000380 19 20 21 1 C -0.000460 -0.007813 0.008759 2 H 0.000075 -0.000614 -0.000600 3 H 0.000135 0.001299 -0.006593 4 H -0.000022 0.003054 0.000169 5 C 0.000186 -0.016078 -0.002514 6 C 0.001305 -0.012378 0.030281 7 H 0.000098 0.006668 -0.005136 8 H -0.000039 -0.002237 0.004807 9 C 0.000116 0.039199 -0.154082 10 H -0.000425 -0.003360 -0.017905 11 H 0.000020 0.004001 -0.015425 12 C -0.000032 0.000547 0.001917 13 H 0.000003 -0.000342 0.001327 14 H 0.000006 -0.000251 0.000952 15 H -0.000040 -0.000185 0.001141 16 C -0.001805 0.004505 0.011531 17 H -0.000637 0.000321 0.001842 18 H 0.000525 -0.000187 -0.000380 19 H -0.000423 -0.000040 0.000161 20 O -0.000040 0.112926 -0.053172 21 O 0.000161 -0.053172 0.578169 Mulliken charges and spin densities: 1 2 1 C -1.321355 -0.002083 2 H 0.278603 -0.000725 3 H 0.381947 0.002830 4 H 0.197472 0.001555 5 C 2.292040 0.047386 6 C -0.823303 -0.023416 7 H 0.206388 0.004372 8 H 0.353913 0.012469 9 C -0.332472 0.581390 10 H 0.358477 -0.126008 11 H 0.394237 0.012712 12 C -0.965954 0.010006 13 H 0.202083 0.016783 14 H 0.206553 0.001896 15 H 0.364531 0.003955 16 C -1.417941 -0.000415 17 H 0.251051 -0.001982 18 H 0.278459 -0.000546 19 H 0.270952 -0.001292 20 O -0.612826 0.075864 21 O -0.562854 0.385248 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.463332 0.001576 5 C 2.292040 0.047386 6 C -0.263003 -0.006574 9 C 0.061764 0.594102 12 C -0.192787 0.032640 16 C -0.617479 -0.004234 20 O -0.612826 0.075864 21 O -0.204377 0.259241 Electronic spatial extent (au): = 1050.2779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7266 Y= -3.1533 Z= 0.1273 Tot= 3.2384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4952 YY= -55.8445 ZZ= -50.1994 XY= 1.4125 XZ= -1.1543 YZ= 0.6472 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6845 YY= -4.6648 ZZ= 0.9803 XY= 1.4125 XZ= -1.1543 YZ= 0.6472 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1572 YYY= -2.3589 ZZZ= -3.9563 XYY= 0.3726 XXY= 3.8799 XXZ= -0.4219 XZZ= -0.8012 YZZ= 2.9722 YYZ= 1.1898 XYZ= -1.3559 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -789.6852 YYYY= -337.5361 ZZZZ= -264.9164 XXXY= 0.9409 XXXZ= -4.4452 YYYX= -1.7851 YYYZ= -2.3431 ZZZX= 0.3680 ZZZY= 1.0032 XXYY= -187.5196 XXZZ= -177.4613 YYZZ= -101.6433 XXYZ= 2.5089 YYXZ= -1.6739 ZZXY= -0.0627 N-N= 4.249588512263D+02 E-N=-1.752186843601D+03 KE= 3.844498798746D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00008 0.08620 0.03076 0.02875 2 H(1) -0.00014 -0.62911 -0.22448 -0.20985 3 H(1) -0.00007 -0.29729 -0.10608 -0.09916 4 H(1) 0.00053 2.35051 0.83872 0.78405 5 C(13) 0.00371 4.17184 1.48861 1.39157 6 C(13) -0.00093 -1.04494 -0.37286 -0.34855 7 H(1) 0.00136 6.08064 2.16972 2.02828 8 H(1) 0.01239 55.36777 19.75660 18.46870 9 C(13) 0.07146 80.33684 28.66618 26.79748 10 H(1) -0.02250 -100.56838 -35.88530 -33.54600 11 H(1) -0.00296 -13.23551 -4.72276 -4.41489 12 C(13) -0.00920 -10.34735 -3.69219 -3.45151 13 H(1) 0.01593 71.21487 25.41124 23.75472 14 H(1) 0.00236 10.54715 3.76349 3.51815 15 H(1) 0.00338 15.13029 5.39886 5.04692 16 C(13) -0.00188 -2.10801 -0.75219 -0.70315 17 H(1) -0.00002 -0.09112 -0.03251 -0.03039 18 H(1) -0.00020 -0.88881 -0.31715 -0.29648 19 H(1) 0.00006 0.26897 0.09597 0.08972 20 O(17) 0.02034 -12.32873 -4.39920 -4.11242 21 O(17) 0.03646 -22.10035 -7.88595 -7.37188 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004330 -0.002864 0.007194 2 Atom -0.001337 0.000272 0.001065 3 Atom -0.004249 -0.002372 0.006621 4 Atom 0.000188 -0.001893 0.001705 5 Atom 0.017429 0.010042 -0.027471 6 Atom -0.010029 0.023883 -0.013854 7 Atom 0.000341 0.001104 -0.001444 8 Atom -0.002871 0.006052 -0.003180 9 Atom -0.243115 0.491072 -0.247957 10 Atom 0.004442 0.086293 -0.090736 11 Atom -0.027409 -0.002288 0.029697 12 Atom 0.003277 0.003136 -0.006414 13 Atom 0.001075 0.001944 -0.003020 14 Atom 0.009531 -0.006097 -0.003434 15 Atom -0.004665 -0.003371 0.008036 16 Atom 0.002620 0.000399 -0.003020 17 Atom 0.002570 -0.000823 -0.001747 18 Atom 0.001793 0.000519 -0.002312 19 Atom 0.003478 -0.000999 -0.002478 20 Atom 0.087623 -0.077218 -0.010405 21 Atom 0.186717 0.191326 -0.378043 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001965 -0.003892 -0.004554 2 Atom 0.001300 -0.002416 -0.002875 3 Atom -0.000241 -0.002865 -0.004495 4 Atom 0.001069 -0.003852 -0.001957 5 Atom -0.035495 -0.023737 0.019894 6 Atom -0.001600 -0.004507 0.017680 7 Atom 0.004482 0.005675 0.004799 8 Atom 0.004980 -0.000032 -0.003277 9 Atom -0.285797 -0.096101 0.279337 10 Atom -0.143190 -0.053023 0.070232 11 Atom -0.003881 -0.032084 -0.011804 12 Atom -0.015632 0.008658 -0.005275 13 Atom -0.006687 0.003901 -0.001589 14 Atom 0.000255 0.007032 0.001187 15 Atom -0.002642 0.005366 -0.005243 16 Atom 0.003570 0.000978 0.000991 17 Atom 0.002275 0.002322 0.001508 18 Atom 0.002681 -0.000153 0.000128 19 Atom 0.002213 -0.000472 -0.000196 20 Atom -0.222709 -0.294140 0.154147 21 Atom -1.103515 -0.756558 0.767408 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0058 -0.775 -0.276 -0.258 0.9022 -0.4125 0.1259 1 C(13) Bbb -0.0045 -0.600 -0.214 -0.200 0.3232 0.8400 0.4358 Bcc 0.0102 1.375 0.490 0.458 -0.2856 -0.3525 0.8912 Baa -0.0029 -1.574 -0.562 -0.525 0.7280 0.2690 0.6306 2 H(1) Bbb -0.0018 -0.964 -0.344 -0.321 -0.5534 0.7736 0.3089 Bcc 0.0048 2.538 0.905 0.846 -0.4047 -0.5738 0.7120 Baa -0.0058 -3.099 -1.106 -1.034 0.7597 0.5356 0.3688 3 H(1) Bbb -0.0032 -1.692 -0.604 -0.564 -0.6214 0.7649 0.1693 Bcc 0.0090 4.792 1.710 1.598 -0.1914 -0.3578 0.9140 Baa -0.0032 -1.717 -0.613 -0.573 0.5803 0.4914 0.6495 4 H(1) Bbb -0.0023 -1.229 -0.439 -0.410 -0.5527 0.8233 -0.1291 Bcc 0.0055 2.946 1.051 0.983 -0.5981 -0.2841 0.7494 Baa -0.0384 -5.159 -1.841 -1.721 0.2889 -0.1747 0.9413 5 C(13) Bbb -0.0219 -2.937 -1.048 -0.980 0.6493 0.7583 -0.0585 Bcc 0.0603 8.096 2.889 2.701 0.7035 -0.6281 -0.3325 Baa -0.0219 -2.945 -1.051 -0.982 0.2935 -0.3351 0.8953 6 C(13) Bbb -0.0092 -1.230 -0.439 -0.410 0.9529 0.1777 -0.2459 Bcc 0.0311 4.175 1.490 1.393 -0.0767 0.9253 0.3715 Baa -0.0064 -3.434 -1.225 -1.145 -0.5561 -0.1851 0.8102 7 H(1) Bbb -0.0036 -1.900 -0.678 -0.634 -0.5809 0.7838 -0.2196 Bcc 0.0100 5.334 1.903 1.779 0.5944 0.5928 0.5434 Baa -0.0059 -3.154 -1.126 -1.052 0.7243 -0.4456 -0.5261 8 H(1) Bbb -0.0031 -1.660 -0.592 -0.554 0.5784 -0.0227 0.8155 Bcc 0.0090 4.815 1.718 1.606 0.3753 0.8949 -0.2413 Baa -0.3418 -45.860 -16.364 -15.297 0.3892 -0.1701 0.9053 9 C(13) Bbb -0.3412 -45.785 -16.337 -15.272 0.8676 0.3980 -0.2982 Bcc 0.6829 91.645 32.701 30.570 -0.3096 0.9015 0.3025 Baa -0.1157 -61.740 -22.031 -20.594 0.1670 -0.2160 0.9620 10 H(1) Bbb -0.1036 -55.252 -19.715 -18.430 0.7978 0.6029 -0.0031 Bcc 0.2193 116.993 41.746 39.025 -0.5793 0.7680 0.2731 Baa -0.0435 -23.234 -8.290 -7.750 0.8844 0.2034 0.4202 11 H(1) Bbb -0.0023 -1.242 -0.443 -0.414 -0.2636 0.9604 0.0899 Bcc 0.0459 24.476 8.734 8.164 -0.3853 -0.1903 0.9030 Baa -0.0137 -1.842 -0.657 -0.614 0.7143 0.5136 -0.4754 12 C(13) Bbb -0.0085 -1.144 -0.408 -0.382 0.1415 0.5593 0.8168 Bcc 0.0222 2.986 1.065 0.996 0.6854 -0.6508 0.3268 Baa -0.0065 -3.447 -1.230 -1.150 0.6883 0.4383 -0.5781 13 H(1) Bbb -0.0029 -1.574 -0.562 -0.525 0.2571 0.5978 0.7593 Bcc 0.0094 5.021 1.791 1.675 0.6784 -0.6712 0.2987 Baa -0.0073 -3.907 -1.394 -1.303 -0.2896 -0.6340 0.7171 14 H(1) Bbb -0.0053 -2.837 -1.012 -0.946 -0.2826 0.7724 0.5688 Bcc 0.0126 6.744 2.406 2.249 0.9145 0.0380 0.4029 Baa -0.0069 -3.696 -1.319 -1.233 0.8989 0.3982 -0.1828 15 H(1) Bbb -0.0053 -2.808 -1.002 -0.936 -0.2841 0.8473 0.4487 Bcc 0.0122 6.503 2.321 2.169 0.3336 -0.3514 0.8748 Baa -0.0033 -0.441 -0.157 -0.147 -0.0073 -0.2531 0.9674 16 C(13) Bbb -0.0022 -0.293 -0.105 -0.098 -0.6102 0.7676 0.1963 Bcc 0.0055 0.734 0.262 0.245 0.7922 0.5889 0.1600 Baa -0.0030 -1.586 -0.566 -0.529 -0.2061 -0.4064 0.8902 17 H(1) Bbb -0.0019 -1.007 -0.359 -0.336 -0.5386 0.8066 0.2436 Bcc 0.0049 2.593 0.925 0.865 0.8170 0.4292 0.3851 Baa -0.0024 -1.260 -0.450 -0.420 0.1587 -0.1907 0.9687 18 H(1) Bbb -0.0015 -0.827 -0.295 -0.276 -0.5992 0.7612 0.2480 Bcc 0.0039 2.087 0.745 0.696 0.7847 0.6198 -0.0066 Baa -0.0025 -1.343 -0.479 -0.448 0.0671 0.0309 0.9973 19 H(1) Bbb -0.0019 -1.018 -0.363 -0.340 -0.3802 0.9249 -0.0031 Bcc 0.0044 2.361 0.842 0.787 0.9225 0.3790 -0.0738 Baa -0.2692 19.480 6.951 6.498 0.7153 0.3393 0.6109 20 O(17) Bbb -0.2007 14.519 5.181 4.843 0.0779 0.8301 -0.5522 Bcc 0.4699 -33.999 -12.132 -11.341 0.6944 -0.4426 -0.5674 Baa -0.9175 66.393 23.691 22.146 0.4862 0.7699 -0.4133 21 O(17) Bbb -0.9031 65.351 23.319 21.799 0.6019 0.0479 0.7972 Bcc 1.8207 -131.744 -47.009 -43.945 -0.6335 0.6364 0.4401 --------------------------------------------------------------------------------- 1\1\GINC-NODE215\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\24-Jan-2018\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-0.7952081853,-0.2395042556,1.5523117318\H,-0.8252821386 ,-1.2730324334,1.897577215\H,0.1224761835,0.2224390723,1.9050319788\H, -1.6341625062,0.2988273147,1.992377358\C,-0.8992968026,-0.2002615059,0 .0335865541\C,0.2853939519,-0.926791315,-0.670423328\H,-0.0216307559,- 1.1151609838,-1.6985123939\H,0.4185116528,-1.8951950156,-0.1789886558\ C,1.5764350272,-0.1466373747,-0.657566208\H,1.0727865029,1.0650557726, -0.3611664382\H,1.9943896227,0.0349721543,-1.6447526866\C,2.6059598776 ,-0.4732137782,0.3886832382\H,3.0415081358,-1.4597161738,0.1990660875\ H,3.4201404406,0.2505011756,0.3883986857\H,2.1722124994,-0.4987460335, 1.3881571313\C,-2.2250352135,-0.7734894888,-0.4371837132\H,-2.33940958 87,-0.6408212586,-1.5123917426\H,-2.2678227238,-1.8388854712,-0.211941 9983\H,-3.0550060333,-0.2791878823,0.0659918056\O,-0.9031174353,1.1438 006617,-0.455094057\O,0.2251044887,1.8113088193,-0.0053025647\\Version =EM64L-G09RevD.01\State=2-A\HF=-386.7798219\S2=0.758199\S2-1=0.\S2A=0. 750038\RMSD=8.069e-09\RMSF=2.268e-06\Dipole=0.2861393,-1.2386975,0.083 9287\Quadrupole=2.7492343,-3.4392257,0.6899915,1.0278244,-0.8723169,0. 5948847\PG=C01 [X(C6H13O2)]\\@ ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 9 days 15 hours 9 minutes 35.8 seconds. File lengths (MBytes): RWF= 1023 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 22:43:46 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "2-mp-avtz-15-ts08.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.7952081853,-0.2395042556,1.5523117318 H,0,-0.8252821386,-1.2730324334,1.897577215 H,0,0.1224761835,0.2224390723,1.9050319788 H,0,-1.6341625062,0.2988273147,1.992377358 C,0,-0.8992968026,-0.2002615059,0.0335865541 C,0,0.2853939519,-0.926791315,-0.670423328 H,0,-0.0216307559,-1.1151609838,-1.6985123939 H,0,0.4185116528,-1.8951950156,-0.1789886558 C,0,1.5764350272,-0.1466373747,-0.657566208 H,0,1.0727865029,1.0650557726,-0.3611664382 H,0,1.9943896227,0.0349721543,-1.6447526866 C,0,2.6059598776,-0.4732137782,0.3886832382 H,0,3.0415081358,-1.4597161738,0.1990660875 H,0,3.4201404406,0.2505011756,0.3883986857 H,0,2.1722124994,-0.4987460335,1.3881571313 C,0,-2.2250352135,-0.7734894888,-0.4371837132 H,0,-2.3394095887,-0.6408212586,-1.5123917426 H,0,-2.2678227238,-1.8388854712,-0.2119419983 H,0,-3.0550060333,-0.2791878823,0.0659918056 O,0,-0.9031174353,1.1438006617,-0.455094057 O,0,0.2251044887,1.8113088193,-0.0053025647 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0863 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5228 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5579 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5191 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.4301 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0894 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5085 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0873 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5037 calculate D2E/DX2 analytically ! ! R13 R(10,21) 1.1841 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0949 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0898 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0894 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0898 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.3859 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8843 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6179 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.7814 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.0121 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.7546 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.7201 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.7493 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 111.0383 calculate D2E/DX2 analytically ! ! A9 A(1,5,20) 111.4191 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 110.342 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 106.6129 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 104.2647 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.0258 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.5974 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 113.9405 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.7669 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.7965 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.4751 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 114.056 calculate D2E/DX2 analytically ! ! A20 A(6,9,12) 118.6567 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 113.879 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 110.3361 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.5458 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 111.7578 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.531 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.2194 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 108.2563 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 110.5809 calculate D2E/DX2 analytically ! ! A29 A(5,16,18) 109.8224 calculate D2E/DX2 analytically ! ! A30 A(5,16,19) 110.523 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 108.5982 calculate D2E/DX2 analytically ! ! A32 A(17,16,19) 108.7044 calculate D2E/DX2 analytically ! ! A33 A(18,16,19) 108.5579 calculate D2E/DX2 analytically ! ! A34 A(5,20,21) 109.8509 calculate D2E/DX2 analytically ! ! A35 A(10,21,20) 100.4687 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -61.8862 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,16) 62.5266 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,20) 178.2781 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 59.0345 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,16) -176.5527 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,20) -60.8012 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 178.8171 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,16) -56.77 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,20) 58.9815 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 162.9011 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 47.3114 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -75.5313 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) 38.1071 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) -77.4826 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 159.6747 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) -74.5275 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 169.8829 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) 47.0401 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 173.685 calculate D2E/DX2 analytically ! ! D20 D(1,5,16,18) -66.4815 calculate D2E/DX2 analytically ! ! D21 D(1,5,16,19) 53.2656 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) -60.5491 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) 59.2844 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) 179.0315 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 53.5853 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 173.4189 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -66.8341 calculate D2E/DX2 analytically ! ! D28 D(1,5,20,21) 55.899 calculate D2E/DX2 analytically ! ! D29 D(6,5,20,21) -67.5039 calculate D2E/DX2 analytically ! ! D30 D(16,5,20,21) 175.7421 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,11) -123.3906 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,12) 98.0927 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) -3.3707 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,12) -141.8874 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 115.3528 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,12) -23.1639 calculate D2E/DX2 analytically ! ! D37 D(6,9,12,13) 69.0909 calculate D2E/DX2 analytically ! ! D38 D(6,9,12,14) -171.4558 calculate D2E/DX2 analytically ! ! D39 D(6,9,12,15) -50.1085 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -69.4953 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 49.9581 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 171.3053 calculate D2E/DX2 analytically ! ! D43 D(5,20,21,10) 53.2649 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795208 -0.239504 1.552312 2 1 0 -0.825282 -1.273032 1.897577 3 1 0 0.122476 0.222439 1.905032 4 1 0 -1.634163 0.298827 1.992377 5 6 0 -0.899297 -0.200262 0.033587 6 6 0 0.285394 -0.926791 -0.670423 7 1 0 -0.021631 -1.115161 -1.698512 8 1 0 0.418512 -1.895195 -0.178989 9 6 0 1.576435 -0.146637 -0.657566 10 1 0 1.072787 1.065056 -0.361166 11 1 0 1.994390 0.034972 -1.644753 12 6 0 2.605960 -0.473214 0.388683 13 1 0 3.041508 -1.459716 0.199066 14 1 0 3.420140 0.250501 0.388399 15 1 0 2.172212 -0.498746 1.388157 16 6 0 -2.225035 -0.773489 -0.437184 17 1 0 -2.339410 -0.640821 -1.512392 18 1 0 -2.267823 -1.838885 -0.211942 19 1 0 -3.055006 -0.279188 0.065992 20 8 0 -0.903117 1.143801 -0.455094 21 8 0 0.225104 1.811309 -0.005303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090089 0.000000 3 H 1.086254 1.770519 0.000000 4 H 1.089634 1.770316 1.760467 0.000000 5 C 1.522794 2.151924 2.173707 2.150809 0.000000 6 C 2.565271 2.819239 2.824932 3.503904 1.557873 7 H 3.454425 3.688176 3.846488 4.268757 2.146510 8 H 2.685485 2.499247 2.985825 3.707025 2.157454 9 C 3.242973 3.683174 2.969364 4.186714 2.570956 10 H 2.975345 3.764471 2.597835 3.667949 2.376125 11 H 4.251872 4.712698 4.017484 5.144388 3.353443 12 C 3.602304 3.832740 2.991812 4.598535 3.533755 13 H 4.247421 4.227512 3.776336 5.307574 4.140477 14 H 4.400450 4.756300 3.629815 5.302929 4.357364 15 H 2.983243 3.137515 2.233537 3.935695 3.370182 16 C 2.507516 2.767663 3.462464 2.720618 1.519144 17 H 3.455144 3.784199 4.299405 3.696447 2.158255 18 H 2.799858 2.617477 3.800548 3.135341 2.149008 19 H 2.705071 3.051901 3.705414 2.462490 2.157397 20 O 2.440257 3.373752 2.733303 2.690450 1.430149 21 O 2.770024 3.773251 2.486849 3.120128 2.304822 6 7 8 9 10 6 C 0.000000 7 H 1.089364 0.000000 8 H 1.094091 1.763840 0.000000 9 C 1.508507 2.139023 2.151111 0.000000 10 H 2.164043 2.782012 3.037161 1.345256 0.000000 11 H 2.189743 2.321645 2.890917 1.087293 1.886271 12 C 2.590843 3.416535 2.670058 1.503733 2.297644 13 H 2.938739 3.619716 2.685643 2.145794 3.250261 14 H 3.511945 4.250414 3.733057 2.156620 2.595268 15 H 2.825077 3.836723 2.735230 2.159610 2.591206 16 C 2.525897 2.561773 2.883267 3.859105 3.776461 17 H 2.771332 2.373128 3.310219 4.038413 3.984773 18 H 2.749734 2.789094 2.687127 4.223814 4.428861 19 H 3.481375 3.607449 3.838857 4.689494 4.362124 20 O 2.397139 2.725072 3.325422 2.802571 1.979702 21 O 2.818371 3.389995 3.715608 2.466799 1.184102 11 12 13 14 15 11 H 0.000000 12 C 2.183376 0.000000 13 H 2.594266 1.094917 0.000000 14 H 2.492574 1.089336 1.761832 0.000000 15 H 3.084642 1.089833 1.758714 1.765846 0.000000 16 C 4.462665 4.910268 5.349037 5.796391 4.768977 17 H 4.388170 5.300836 5.705607 6.130243 5.365455 18 H 4.871421 5.097015 5.338698 6.089242 4.906139 19 H 5.340575 5.673474 6.211187 6.504770 5.396308 20 O 3.322700 3.954784 4.771404 4.494444 3.943753 21 O 2.995587 3.323062 4.321285 3.577622 3.327058 16 17 18 19 20 16 C 0.000000 17 H 1.089383 0.000000 18 H 1.089786 1.769647 0.000000 19 H 1.089207 1.770354 1.769057 0.000000 20 O 2.328903 2.523032 3.289067 2.631929 0.000000 21 O 3.587602 3.854996 4.425077 3.890294 1.385916 21 21 O 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 6 0 -0.784852 -0.278478 1.553731 2 1 0 -0.813383 -1.320563 1.872383 3 1 0 0.135364 0.173766 1.912375 4 1 0 -1.620631 0.248711 2.012914 5 6 0 -0.898620 -0.199982 0.037223 6 6 0 0.281080 -0.908655 -0.692884 7 1 0 -0.032630 -1.070268 -1.723506 8 1 0 0.416714 -1.889490 -0.227479 9 6 0 1.572678 -0.129710 -0.668159 10 1 0 1.071712 1.074166 -0.337354 11 1 0 1.984431 0.077131 -1.652985 12 6 0 2.608659 -0.483684 0.362694 13 1 0 3.042352 -1.465169 0.144884 14 1 0 3.423285 0.239408 0.375879 15 1 0 2.181292 -0.534810 1.363933 16 6 0 -2.227708 -0.760230 -0.439688 17 1 0 -2.348867 -0.599788 -1.510358 18 1 0 -2.269739 -1.831067 -0.241759 19 1 0 -3.054128 -0.278691 0.081388 20 8 0 -0.904701 1.156252 -0.416558 21 8 0 0.226801 1.811385 0.043081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8529978 1.5504485 1.3795844 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 424.9728892851 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 = 424.9588512263 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-avtz-15-ts08.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 = 0.7582 S= 0.5041 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) = -386.779821894 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 0.12829146D+03 **** Warning!!: The largest beta MO coefficient is 0.13190645D+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= 8.21D+01 3.46D+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= 9.72D+00 4.10D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 5.18D-01 1.30D-01. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 9.50D-03 1.16D-02. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 1.20D-04 1.23D-03. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 1.29D-06 8.83D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 1.40D-08 9.06D-06. 39 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 1.48D-10 7.73D-07. 4 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 1.55D-12 7.14D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 1.66D-14 7.87D-09. 2 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 1.28D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 489 with 66 vectors. Isotropic polarizability for W= 0.000000 89.87 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 -- -19.31258 -19.29896 -10.35653 -10.30843 -10.29618 Alpha occ. eigenvalues -- -10.28709 -10.28221 -10.27703 -1.24009 -0.99434 Alpha occ. eigenvalues -- -0.92002 -0.86101 -0.80246 -0.79616 -0.70075 Alpha occ. eigenvalues -- -0.68051 -0.59200 -0.57903 -0.57042 -0.54593 Alpha occ. eigenvalues -- -0.52313 -0.51138 -0.50284 -0.48491 -0.48164 Alpha occ. eigenvalues -- -0.46611 -0.46047 -0.44954 -0.42761 -0.41732 Alpha occ. eigenvalues -- -0.40951 -0.34384 -0.29318 Alpha virt. eigenvalues -- 0.02731 0.03400 0.03645 0.04148 0.05046 Alpha virt. eigenvalues -- 0.05449 0.05536 0.05979 0.06554 0.07531 Alpha virt. eigenvalues -- 0.07854 0.08333 0.08936 0.10129 0.10890 Alpha virt. eigenvalues -- 0.10910 0.11742 0.12086 0.12403 0.12737 Alpha virt. eigenvalues -- 0.12962 0.13293 0.13785 0.14302 0.14514 Alpha virt. eigenvalues -- 0.14817 0.14950 0.15803 0.16216 0.16393 Alpha virt. eigenvalues -- 0.17127 0.17427 0.18250 0.18782 0.19382 Alpha virt. eigenvalues -- 0.20167 0.20524 0.21388 0.21798 0.22652 Alpha virt. eigenvalues -- 0.23221 0.23475 0.24291 0.24514 0.24796 Alpha virt. eigenvalues -- 0.25169 0.26443 0.26630 0.26971 0.27361 Alpha virt. eigenvalues -- 0.27733 0.28615 0.28840 0.29765 0.30108 Alpha virt. eigenvalues -- 0.30427 0.30990 0.31795 0.32511 0.32837 Alpha virt. eigenvalues -- 0.33142 0.33469 0.33877 0.34682 0.34952 Alpha virt. eigenvalues -- 0.35126 0.35421 0.36323 0.36957 0.37330 Alpha virt. eigenvalues -- 0.37417 0.38421 0.38895 0.39234 0.39485 Alpha virt. eigenvalues -- 0.39737 0.39983 0.40579 0.40723 0.41439 Alpha virt. eigenvalues -- 0.41737 0.42112 0.42575 0.42899 0.43214 Alpha virt. eigenvalues -- 0.44309 0.44974 0.45097 0.45427 0.45894 Alpha virt. eigenvalues -- 0.46535 0.46942 0.47746 0.48230 0.48417 Alpha virt. eigenvalues -- 0.48541 0.49268 0.50041 0.51126 0.51305 Alpha virt. eigenvalues -- 0.51468 0.52261 0.52988 0.53306 0.53876 Alpha virt. eigenvalues -- 0.54361 0.54628 0.55414 0.55622 0.56092 Alpha virt. eigenvalues -- 0.56892 0.57327 0.57785 0.58536 0.59360 Alpha virt. eigenvalues -- 0.60009 0.60497 0.60581 0.60689 0.61888 Alpha virt. eigenvalues -- 0.62525 0.63213 0.63595 0.63658 0.64570 Alpha virt. eigenvalues -- 0.64835 0.65697 0.66070 0.67320 0.67913 Alpha virt. eigenvalues -- 0.68446 0.68553 0.70492 0.71563 0.72467 Alpha virt. eigenvalues -- 0.72593 0.73854 0.74362 0.76013 0.76660 Alpha virt. eigenvalues -- 0.76880 0.77627 0.77681 0.78373 0.78708 Alpha virt. eigenvalues -- 0.79417 0.79817 0.80339 0.81303 0.81680 Alpha virt. eigenvalues -- 0.82393 0.82748 0.84142 0.84194 0.85030 Alpha virt. eigenvalues -- 0.85230 0.85682 0.86466 0.87629 0.87945 Alpha virt. eigenvalues -- 0.88574 0.89644 0.90340 0.91320 0.91806 Alpha virt. eigenvalues -- 0.92271 0.92413 0.93392 0.93671 0.93804 Alpha virt. eigenvalues -- 0.94972 0.95277 0.96272 0.96661 0.97482 Alpha virt. eigenvalues -- 0.97599 0.98181 0.98419 0.99094 0.99906 Alpha virt. eigenvalues -- 1.00660 1.01573 1.01805 1.03208 1.03826 Alpha virt. eigenvalues -- 1.04506 1.06031 1.06121 1.06768 1.07880 Alpha virt. eigenvalues -- 1.08443 1.09397 1.09706 1.10044 1.11118 Alpha virt. eigenvalues -- 1.11316 1.11695 1.12273 1.12602 1.13184 Alpha virt. eigenvalues -- 1.13737 1.14908 1.15397 1.15843 1.17182 Alpha virt. eigenvalues -- 1.17831 1.18295 1.19456 1.20060 1.20791 Alpha virt. eigenvalues -- 1.21149 1.21819 1.23326 1.23878 1.24225 Alpha virt. eigenvalues -- 1.24701 1.25641 1.26026 1.26843 1.28100 Alpha virt. eigenvalues -- 1.28836 1.30109 1.31618 1.32184 1.32202 Alpha virt. eigenvalues -- 1.33451 1.33657 1.34676 1.35379 1.36688 Alpha virt. eigenvalues -- 1.37420 1.38052 1.38838 1.39614 1.40091 Alpha virt. eigenvalues -- 1.40455 1.41393 1.41917 1.42768 1.42850 Alpha virt. eigenvalues -- 1.44111 1.45506 1.46717 1.47646 1.48063 Alpha virt. eigenvalues -- 1.48491 1.49566 1.50361 1.50919 1.51495 Alpha virt. eigenvalues -- 1.51974 1.53035 1.53679 1.55241 1.55446 Alpha virt. eigenvalues -- 1.56628 1.57046 1.57242 1.57861 1.58335 Alpha virt. eigenvalues -- 1.58879 1.59391 1.60665 1.61048 1.62040 Alpha virt. eigenvalues -- 1.62744 1.63129 1.63678 1.64291 1.64641 Alpha virt. eigenvalues -- 1.65449 1.65622 1.67302 1.67580 1.67617 Alpha virt. eigenvalues -- 1.69167 1.69846 1.70990 1.71370 1.71845 Alpha virt. eigenvalues -- 1.72420 1.73597 1.74672 1.75151 1.75853 Alpha virt. eigenvalues -- 1.76329 1.77600 1.77811 1.79162 1.79334 Alpha virt. eigenvalues -- 1.80080 1.80884 1.81291 1.82047 1.82917 Alpha virt. eigenvalues -- 1.83757 1.84593 1.86503 1.86657 1.88168 Alpha virt. eigenvalues -- 1.89211 1.89491 1.90360 1.91805 1.92444 Alpha virt. eigenvalues -- 1.93189 1.94533 1.95543 1.96798 1.97920 Alpha virt. eigenvalues -- 1.98401 1.99249 1.99440 2.00359 2.02205 Alpha virt. eigenvalues -- 2.02956 2.03325 2.05033 2.05949 2.06958 Alpha virt. eigenvalues -- 2.08293 2.08452 2.10104 2.11112 2.11924 Alpha virt. eigenvalues -- 2.12496 2.13947 2.14491 2.14985 2.16439 Alpha virt. eigenvalues -- 2.17004 2.17784 2.19028 2.21014 2.21469 Alpha virt. eigenvalues -- 2.22713 2.23225 2.24917 2.25961 2.27068 Alpha virt. eigenvalues -- 2.28454 2.30112 2.30883 2.31306 2.31868 Alpha virt. eigenvalues -- 2.33781 2.35108 2.36435 2.36934 2.37858 Alpha virt. eigenvalues -- 2.38940 2.40696 2.41448 2.43026 2.45332 Alpha virt. eigenvalues -- 2.45726 2.47646 2.48493 2.50223 2.52031 Alpha virt. eigenvalues -- 2.55319 2.60194 2.61265 2.61820 2.63855 Alpha virt. eigenvalues -- 2.65256 2.68561 2.69916 2.72695 2.73342 Alpha virt. eigenvalues -- 2.77138 2.79138 2.79911 2.84217 2.86494 Alpha virt. eigenvalues -- 2.89599 2.92878 2.94791 2.95643 2.98072 Alpha virt. eigenvalues -- 3.01168 3.02906 3.04586 3.07516 3.10918 Alpha virt. eigenvalues -- 3.13109 3.14539 3.16876 3.18753 3.20539 Alpha virt. eigenvalues -- 3.23620 3.25422 3.26942 3.27265 3.28733 Alpha virt. eigenvalues -- 3.30366 3.32854 3.33647 3.35077 3.37116 Alpha virt. eigenvalues -- 3.38286 3.39336 3.41100 3.41914 3.42683 Alpha virt. eigenvalues -- 3.44301 3.45290 3.46776 3.47190 3.49389 Alpha virt. eigenvalues -- 3.50138 3.51025 3.52057 3.52761 3.53454 Alpha virt. eigenvalues -- 3.55427 3.56085 3.56994 3.57686 3.58712 Alpha virt. eigenvalues -- 3.59805 3.60543 3.61477 3.63327 3.63542 Alpha virt. eigenvalues -- 3.64457 3.65134 3.66212 3.67141 3.68430 Alpha virt. eigenvalues -- 3.69852 3.71022 3.72129 3.72531 3.72798 Alpha virt. eigenvalues -- 3.74732 3.76189 3.76675 3.77637 3.78743 Alpha virt. eigenvalues -- 3.80070 3.81750 3.82418 3.83738 3.84471 Alpha virt. eigenvalues -- 3.85091 3.86361 3.87272 3.90612 3.91222 Alpha virt. eigenvalues -- 3.92884 3.94077 3.94502 3.95258 3.96258 Alpha virt. eigenvalues -- 3.97110 3.98966 3.99294 4.01169 4.01827 Alpha virt. eigenvalues -- 4.02213 4.03621 4.05771 4.06300 4.08479 Alpha virt. eigenvalues -- 4.08680 4.09689 4.11141 4.13130 4.13925 Alpha virt. eigenvalues -- 4.15134 4.16045 4.17308 4.18212 4.19096 Alpha virt. eigenvalues -- 4.21090 4.23420 4.23779 4.25623 4.26842 Alpha virt. eigenvalues -- 4.27483 4.29238 4.31792 4.33205 4.34666 Alpha virt. eigenvalues -- 4.35341 4.36436 4.38164 4.38812 4.42122 Alpha virt. eigenvalues -- 4.43453 4.44605 4.46821 4.48777 4.49952 Alpha virt. eigenvalues -- 4.50024 4.54578 4.55717 4.56838 4.57138 Alpha virt. eigenvalues -- 4.58333 4.58962 4.61340 4.61881 4.62327 Alpha virt. eigenvalues -- 4.65247 4.65679 4.65822 4.67779 4.68123 Alpha virt. eigenvalues -- 4.70225 4.71249 4.72572 4.73924 4.76035 Alpha virt. eigenvalues -- 4.77243 4.78795 4.80616 4.82464 4.84856 Alpha virt. eigenvalues -- 4.86371 4.88575 4.89982 4.91368 4.92710 Alpha virt. eigenvalues -- 4.94415 4.95022 4.97647 4.98109 4.99622 Alpha virt. eigenvalues -- 5.00752 5.01299 5.03113 5.04264 5.05137 Alpha virt. eigenvalues -- 5.07167 5.07743 5.10069 5.12408 5.13075 Alpha virt. eigenvalues -- 5.14594 5.15119 5.17388 5.17825 5.20185 Alpha virt. eigenvalues -- 5.20747 5.22312 5.25963 5.26912 5.27815 Alpha virt. eigenvalues -- 5.28254 5.31323 5.32559 5.33935 5.34417 Alpha virt. eigenvalues -- 5.36384 5.37991 5.39399 5.40537 5.42684 Alpha virt. eigenvalues -- 5.44428 5.46850 5.48068 5.49939 5.52876 Alpha virt. eigenvalues -- 5.53887 5.56095 5.57905 5.59985 5.62952 Alpha virt. eigenvalues -- 5.65037 5.66516 5.68585 5.72592 5.77855 Alpha virt. eigenvalues -- 5.81106 5.82483 5.84567 5.84909 5.86851 Alpha virt. eigenvalues -- 5.89258 5.92306 5.94669 5.97365 6.00116 Alpha virt. eigenvalues -- 6.02328 6.03514 6.07045 6.08267 6.10699 Alpha virt. eigenvalues -- 6.13616 6.18517 6.27241 6.35141 6.36907 Alpha virt. eigenvalues -- 6.40338 6.48304 6.52504 6.56372 6.57504 Alpha virt. eigenvalues -- 6.58499 6.61628 6.62611 6.64419 6.70845 Alpha virt. eigenvalues -- 6.72941 6.74796 6.76908 6.78898 6.85665 Alpha virt. eigenvalues -- 6.94998 7.04470 7.08801 7.09896 7.14070 Alpha virt. eigenvalues -- 7.18632 7.20867 7.26195 7.42432 7.48910 Alpha virt. eigenvalues -- 7.57571 7.63789 7.86697 8.03436 8.10262 Alpha virt. eigenvalues -- 8.51074 14.46953 15.87635 17.20841 17.59527 Alpha virt. eigenvalues -- 18.07818 18.46308 18.75227 19.62973 Beta occ. eigenvalues -- -19.31044 -19.28837 -10.35597 -10.30111 -10.29630 Beta occ. eigenvalues -- -10.28734 -10.28224 -10.27700 -1.22699 -0.97860 Beta occ. eigenvalues -- -0.90836 -0.85350 -0.80104 -0.79529 -0.68484 Beta occ. eigenvalues -- -0.67078 -0.58123 -0.57212 -0.56465 -0.54076 Beta occ. eigenvalues -- -0.51401 -0.50225 -0.49228 -0.48260 -0.47833 Beta occ. eigenvalues -- -0.46333 -0.44940 -0.44424 -0.41849 -0.41122 Beta occ. eigenvalues -- -0.38793 -0.32668 Beta virt. eigenvalues -- -0.03453 0.02933 0.03500 0.03726 0.04356 Beta virt. eigenvalues -- 0.05133 0.05585 0.05639 0.06124 0.06759 Beta virt. eigenvalues -- 0.07605 0.07952 0.08475 0.09036 0.10251 Beta virt. eigenvalues -- 0.10967 0.11039 0.11834 0.12221 0.12502 Beta virt. eigenvalues -- 0.12832 0.13106 0.13426 0.13988 0.14368 Beta virt. eigenvalues -- 0.14668 0.14960 0.15130 0.16023 0.16365 Beta virt. eigenvalues -- 0.16538 0.17207 0.17590 0.18363 0.18941 Beta virt. eigenvalues -- 0.19526 0.20315 0.20717 0.21629 0.21981 Beta virt. eigenvalues -- 0.22859 0.23339 0.23633 0.24485 0.24748 Beta virt. eigenvalues -- 0.24917 0.25390 0.26682 0.26789 0.27112 Beta virt. eigenvalues -- 0.27524 0.27983 0.28752 0.28980 0.29872 Beta virt. eigenvalues -- 0.30203 0.30737 0.31068 0.31896 0.32762 Beta virt. eigenvalues -- 0.32960 0.33258 0.33614 0.33976 0.34768 Beta virt. eigenvalues -- 0.35080 0.35253 0.35486 0.36467 0.37086 Beta virt. eigenvalues -- 0.37430 0.37667 0.38612 0.39051 0.39381 Beta virt. eigenvalues -- 0.39585 0.39882 0.40287 0.40826 0.40853 Beta virt. eigenvalues -- 0.41700 0.41909 0.42237 0.42710 0.42986 Beta virt. eigenvalues -- 0.43286 0.44595 0.45050 0.45366 0.45527 Beta virt. eigenvalues -- 0.46106 0.46774 0.47016 0.47792 0.48490 Beta virt. eigenvalues -- 0.48521 0.48654 0.49401 0.50242 0.51196 Beta virt. eigenvalues -- 0.51412 0.51810 0.52414 0.53083 0.53412 Beta virt. eigenvalues -- 0.53946 0.54477 0.54746 0.55555 0.55758 Beta virt. eigenvalues -- 0.56182 0.56968 0.57499 0.57934 0.58627 Beta virt. eigenvalues -- 0.59575 0.60245 0.60609 0.60687 0.60778 Beta virt. eigenvalues -- 0.62092 0.62589 0.63321 0.63716 0.63825 Beta virt. eigenvalues -- 0.64720 0.64951 0.65825 0.66231 0.67436 Beta virt. eigenvalues -- 0.68151 0.68563 0.68670 0.70530 0.71618 Beta virt. eigenvalues -- 0.72560 0.72696 0.73912 0.74428 0.76083 Beta virt. eigenvalues -- 0.76700 0.76933 0.77744 0.77786 0.78525 Beta virt. eigenvalues -- 0.78805 0.79521 0.79849 0.80386 0.81368 Beta virt. eigenvalues -- 0.81782 0.82545 0.82847 0.84209 0.84386 Beta virt. eigenvalues -- 0.85088 0.85329 0.85789 0.86609 0.87728 Beta virt. eigenvalues -- 0.88015 0.88631 0.89717 0.90445 0.91366 Beta virt. eigenvalues -- 0.91955 0.92375 0.92481 0.93503 0.93741 Beta virt. eigenvalues -- 0.93922 0.95216 0.95355 0.96365 0.96762 Beta virt. eigenvalues -- 0.97577 0.97692 0.98257 0.98491 0.99178 Beta virt. eigenvalues -- 1.00093 1.00798 1.01616 1.01976 1.03305 Beta virt. eigenvalues -- 1.03955 1.04586 1.06130 1.06207 1.06827 Beta virt. eigenvalues -- 1.08088 1.08541 1.09571 1.09755 1.10226 Beta virt. eigenvalues -- 1.11211 1.11456 1.11753 1.12356 1.12692 Beta virt. eigenvalues -- 1.13329 1.13901 1.14957 1.15493 1.15950 Beta virt. eigenvalues -- 1.17234 1.17998 1.18347 1.19490 1.20172 Beta virt. eigenvalues -- 1.20865 1.21250 1.21953 1.23383 1.23897 Beta virt. eigenvalues -- 1.24255 1.24772 1.25737 1.26086 1.26943 Beta virt. eigenvalues -- 1.28137 1.28897 1.30157 1.31706 1.32222 Beta virt. eigenvalues -- 1.32334 1.33561 1.33803 1.34715 1.35464 Beta virt. eigenvalues -- 1.36754 1.37460 1.38132 1.38922 1.39758 Beta virt. eigenvalues -- 1.40191 1.40505 1.41438 1.42035 1.42824 Beta virt. eigenvalues -- 1.42920 1.44171 1.45574 1.46791 1.47764 Beta virt. eigenvalues -- 1.48200 1.48552 1.49801 1.50469 1.51033 Beta virt. eigenvalues -- 1.51604 1.52071 1.53172 1.53767 1.55499 Beta virt. eigenvalues -- 1.55566 1.56721 1.57167 1.57437 1.58003 Beta virt. eigenvalues -- 1.58424 1.58959 1.59469 1.60764 1.61240 Beta virt. eigenvalues -- 1.62178 1.62853 1.63301 1.63752 1.64369 Beta virt. eigenvalues -- 1.64756 1.65534 1.65737 1.67409 1.67680 Beta virt. eigenvalues -- 1.67768 1.69257 1.69988 1.71122 1.71551 Beta virt. eigenvalues -- 1.71990 1.72584 1.73785 1.74829 1.75283 Beta virt. eigenvalues -- 1.75943 1.76439 1.77744 1.77994 1.79371 Beta virt. eigenvalues -- 1.79512 1.80271 1.81013 1.81434 1.82112 Beta virt. eigenvalues -- 1.83040 1.83874 1.84804 1.86704 1.86801 Beta virt. eigenvalues -- 1.88459 1.89340 1.89687 1.90542 1.91907 Beta virt. eigenvalues -- 1.92607 1.93347 1.94725 1.95676 1.96970 Beta virt. eigenvalues -- 1.98061 1.98544 1.99488 1.99684 2.00506 Beta virt. eigenvalues -- 2.02332 2.03159 2.03537 2.05395 2.06013 Beta virt. eigenvalues -- 2.07100 2.08454 2.08614 2.10223 2.11190 Beta virt. eigenvalues -- 2.12079 2.12578 2.14063 2.14579 2.15163 Beta virt. eigenvalues -- 2.16556 2.17208 2.18060 2.19260 2.21135 Beta virt. eigenvalues -- 2.21761 2.22896 2.23398 2.25109 2.26164 Beta virt. eigenvalues -- 2.27385 2.28854 2.30408 2.31068 2.31466 Beta virt. eigenvalues -- 2.32127 2.33979 2.35279 2.36628 2.37203 Beta virt. eigenvalues -- 2.38102 2.39078 2.40948 2.41720 2.43290 Beta virt. eigenvalues -- 2.45709 2.45911 2.48078 2.48777 2.50414 Beta virt. eigenvalues -- 2.52251 2.55592 2.60462 2.61665 2.62615 Beta virt. eigenvalues -- 2.64031 2.65607 2.68819 2.70234 2.72912 Beta virt. eigenvalues -- 2.73554 2.77462 2.79491 2.80235 2.84557 Beta virt. eigenvalues -- 2.86735 2.90050 2.93236 2.95447 2.96167 Beta virt. eigenvalues -- 2.98460 3.01452 3.03366 3.04972 3.07728 Beta virt. eigenvalues -- 3.11152 3.13588 3.14662 3.17061 3.18999 Beta virt. eigenvalues -- 3.20987 3.23972 3.25618 3.27181 3.27622 Beta virt. eigenvalues -- 3.28973 3.30646 3.33131 3.33869 3.35243 Beta virt. eigenvalues -- 3.37288 3.38523 3.39910 3.41402 3.42168 Beta virt. eigenvalues -- 3.43079 3.44438 3.45534 3.47114 3.47411 Beta virt. eigenvalues -- 3.49621 3.50314 3.51467 3.52182 3.52938 Beta virt. eigenvalues -- 3.53706 3.55612 3.56210 3.57187 3.58112 Beta virt. eigenvalues -- 3.59004 3.60012 3.60826 3.61855 3.63674 Beta virt. eigenvalues -- 3.63836 3.64705 3.65506 3.66384 3.67394 Beta virt. eigenvalues -- 3.68671 3.70126 3.71400 3.72451 3.72728 Beta virt. eigenvalues -- 3.73055 3.75056 3.76468 3.76950 3.77907 Beta virt. eigenvalues -- 3.78980 3.80268 3.81870 3.82827 3.84089 Beta virt. eigenvalues -- 3.84595 3.85546 3.86760 3.87635 3.90794 Beta virt. eigenvalues -- 3.91435 3.93036 3.94316 3.94772 3.95615 Beta virt. eigenvalues -- 3.96379 3.97289 3.99096 3.99553 4.01395 Beta virt. eigenvalues -- 4.02322 4.02372 4.03801 4.06150 4.06472 Beta virt. eigenvalues -- 4.08628 4.09151 4.09970 4.11293 4.13775 Beta virt. eigenvalues -- 4.14320 4.15349 4.16303 4.17574 4.18545 Beta virt. eigenvalues -- 4.19433 4.21418 4.23577 4.24025 4.25845 Beta virt. eigenvalues -- 4.27256 4.27670 4.29610 4.32089 4.33428 Beta virt. eigenvalues -- 4.34850 4.35610 4.36940 4.38488 4.39275 Beta virt. eigenvalues -- 4.42328 4.43654 4.44838 4.47031 4.49034 Beta virt. eigenvalues -- 4.50174 4.50245 4.54726 4.55899 4.57056 Beta virt. eigenvalues -- 4.57263 4.58588 4.59129 4.61440 4.61991 Beta virt. eigenvalues -- 4.62687 4.65646 4.65788 4.66159 4.68074 Beta virt. eigenvalues -- 4.68426 4.70453 4.71489 4.72782 4.74167 Beta virt. eigenvalues -- 4.76253 4.77327 4.79005 4.80886 4.82758 Beta virt. eigenvalues -- 4.85037 4.86515 4.88851 4.90215 4.91535 Beta virt. eigenvalues -- 4.92973 4.94701 4.95272 4.97880 4.98299 Beta virt. eigenvalues -- 4.99887 5.01010 5.01479 5.03388 5.04489 Beta virt. eigenvalues -- 5.05285 5.07367 5.07887 5.10243 5.12619 Beta virt. eigenvalues -- 5.13394 5.14782 5.15345 5.17562 5.18031 Beta virt. eigenvalues -- 5.20510 5.21031 5.22502 5.26271 5.27177 Beta virt. eigenvalues -- 5.27931 5.28409 5.31484 5.32782 5.34155 Beta virt. eigenvalues -- 5.34682 5.36679 5.38167 5.39670 5.40619 Beta virt. eigenvalues -- 5.42832 5.44704 5.47067 5.48325 5.50091 Beta virt. eigenvalues -- 5.52991 5.54207 5.56320 5.58130 5.60144 Beta virt. eigenvalues -- 5.63619 5.65208 5.66919 5.69004 5.72988 Beta virt. eigenvalues -- 5.78188 5.81313 5.83236 5.84728 5.85189 Beta virt. eigenvalues -- 5.87474 5.89417 5.92397 5.94937 5.97476 Beta virt. eigenvalues -- 6.00403 6.02661 6.03688 6.07150 6.08321 Beta virt. eigenvalues -- 6.11004 6.13778 6.18912 6.27875 6.35700 Beta virt. eigenvalues -- 6.37412 6.41069 6.49104 6.53303 6.56677 Beta virt. eigenvalues -- 6.57792 6.58625 6.61869 6.63200 6.65186 Beta virt. eigenvalues -- 6.71241 6.74295 6.75201 6.77677 6.79208 Beta virt. eigenvalues -- 6.86130 6.97027 7.05045 7.10302 7.10575 Beta virt. eigenvalues -- 7.15829 7.19488 7.22138 7.28851 7.43842 Beta virt. eigenvalues -- 7.50122 7.59289 7.65632 7.87864 8.05781 Beta virt. eigenvalues -- 8.11684 8.51589 14.48302 15.87936 17.21241 Beta virt. eigenvalues -- 17.59643 18.07839 18.46628 18.75605 19.62994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.630418 0.333308 0.378496 0.532111 -0.496744 -0.005999 2 H 0.333308 0.369716 -0.007602 -0.003928 0.075390 -0.011869 3 H 0.378496 -0.007602 0.410326 -0.025418 -0.083110 -0.065022 4 H 0.532111 -0.003928 -0.025418 0.434768 -0.125844 0.035534 5 C -0.496744 0.075390 -0.083110 -0.125844 6.406488 -0.521180 6 C -0.005999 -0.011869 -0.065022 0.035534 -0.521180 6.585995 7 H 0.041469 0.007000 0.000508 0.002790 -0.058705 0.542823 8 H 0.011010 -0.009951 -0.001160 0.003056 0.102610 0.191422 9 C -0.048236 0.006759 0.017998 -0.010310 0.145547 -0.136407 10 H -0.013394 0.001185 -0.011312 0.002632 -0.009258 0.098569 11 H -0.002207 -0.001973 -0.000915 0.000594 -0.002564 -0.180125 12 C -0.010497 0.001606 -0.011645 0.002430 -0.034934 0.089647 13 H 0.000329 -0.000333 -0.000822 -0.000019 -0.013611 0.026101 14 H -0.001621 0.000218 -0.002226 -0.000057 -0.001696 0.003404 15 H 0.011142 -0.000645 -0.004217 0.002486 0.003273 -0.031341 16 C -0.109414 -0.016946 0.030513 -0.038211 -0.799643 -0.011570 17 H 0.000203 -0.000590 0.002894 -0.004342 -0.120141 -0.039245 18 H -0.007916 -0.003901 -0.000474 -0.000139 -0.061541 -0.000246 19 H -0.025920 -0.002913 0.001299 -0.010341 -0.040198 0.004838 20 O 0.137275 -0.009147 0.009957 -0.001249 -0.606953 0.144296 21 O -0.032458 -0.003988 -0.020015 0.005985 -0.049223 0.103679 7 8 9 10 11 12 1 C 0.041469 0.011010 -0.048236 -0.013394 -0.002207 -0.010497 2 H 0.007000 -0.009951 0.006759 0.001185 -0.001973 0.001606 3 H 0.000508 -0.001160 0.017998 -0.011312 -0.000915 -0.011645 4 H 0.002790 0.003056 -0.010310 0.002632 0.000594 0.002430 5 C -0.058705 0.102610 0.145547 -0.009258 -0.002564 -0.034934 6 C 0.542823 0.191422 -0.136407 0.098569 -0.180125 0.089647 7 H 0.686792 -0.070919 -0.165091 0.022399 -0.075057 0.014739 8 H -0.070919 0.455661 -0.029774 -0.017204 0.023656 -0.004034 9 C -0.165091 -0.029774 6.383363 0.178563 0.273141 -0.055686 10 H 0.022399 -0.017204 0.178563 0.450236 -0.154450 0.013395 11 H -0.075057 0.023656 0.273141 -0.154450 0.919973 -0.122302 12 C 0.014739 -0.004034 -0.055686 0.013395 -0.122302 5.858404 13 H 0.004535 -0.011893 -0.020784 0.008548 -0.027212 0.451395 14 H -0.000524 0.000467 -0.010927 0.005510 -0.028477 0.460355 15 H 0.001683 0.004648 0.008881 -0.018310 0.019215 0.286628 16 C -0.124710 0.011941 -0.013356 -0.002780 0.004585 0.000076 17 H -0.038943 0.007142 0.007037 -0.000288 -0.001251 0.000370 18 H -0.007458 -0.009164 0.008489 0.001705 -0.000018 -0.001909 19 H -0.002118 0.001398 -0.002031 -0.002156 0.000692 0.001420 20 O 0.009737 -0.010858 0.050534 0.048891 0.011962 0.002117 21 O 0.002663 -0.001967 -0.255236 0.039042 -0.051506 0.024377 13 14 15 16 17 18 1 C 0.000329 -0.001621 0.011142 -0.109414 0.000203 -0.007916 2 H -0.000333 0.000218 -0.000645 -0.016946 -0.000590 -0.003901 3 H -0.000822 -0.002226 -0.004217 0.030513 0.002894 -0.000474 4 H -0.000019 -0.000057 0.002486 -0.038211 -0.004342 -0.000139 5 C -0.013611 -0.001696 0.003273 -0.799643 -0.120141 -0.061541 6 C 0.026101 0.003404 -0.031341 -0.011570 -0.039245 -0.000246 7 H 0.004535 -0.000524 0.001683 -0.124710 -0.038943 -0.007458 8 H -0.011893 0.000467 0.004648 0.011941 0.007142 -0.009164 9 C -0.020784 -0.010927 0.008881 -0.013356 0.007037 0.008489 10 H 0.008548 0.005510 -0.018310 -0.002780 -0.000288 0.001705 11 H -0.027212 -0.028477 0.019215 0.004585 -0.001251 -0.000018 12 C 0.451395 0.460355 0.286628 0.000076 0.000370 -0.001909 13 H 0.381389 0.024201 -0.027400 0.001599 -0.000053 0.000214 14 H 0.024201 0.358201 -0.013143 0.000166 0.000050 0.000015 15 H -0.027400 -0.013143 0.387854 -0.000488 0.000332 -0.000728 16 C 0.001599 0.000166 -0.000488 7.079643 0.501341 0.435046 17 H -0.000053 0.000050 0.000332 0.501341 0.399465 -0.000602 18 H 0.000214 0.000015 -0.000728 0.435046 -0.000602 0.379426 19 H 0.000091 -0.000006 0.000306 0.426476 0.008667 -0.007770 20 O 0.000627 0.000458 0.001321 0.039172 0.029293 -0.003135 21 O 0.001016 -0.000920 0.003972 0.004502 -0.002389 0.001648 19 20 21 1 C -0.025920 0.137275 -0.032458 2 H -0.002913 -0.009147 -0.003988 3 H 0.001299 0.009957 -0.020015 4 H -0.010341 -0.001249 0.005985 5 C -0.040198 -0.606953 -0.049223 6 C 0.004838 0.144296 0.103679 7 H -0.002118 0.009737 0.002663 8 H 0.001398 -0.010858 -0.001967 9 C -0.002031 0.050534 -0.255236 10 H -0.002156 0.048891 0.039042 11 H 0.000692 0.011962 -0.051506 12 C 0.001420 0.002117 0.024377 13 H 0.000091 0.000627 0.001016 14 H -0.000006 0.000458 -0.000920 15 H 0.000306 0.001321 0.003972 16 C 0.426476 0.039172 0.004502 17 H 0.008667 0.029293 -0.002389 18 H -0.007770 -0.003135 0.001648 19 H 0.375684 0.004616 -0.002986 20 O 0.004616 9.049056 -0.295141 21 O -0.002986 -0.295141 9.091797 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.005066 -0.000978 -0.006422 0.001614 0.005996 0.018115 2 H -0.000978 0.001428 0.001894 -0.002482 0.005207 -0.003161 3 H -0.006422 0.001894 0.006932 -0.002582 0.005851 -0.003399 4 H 0.001614 -0.002482 -0.002582 0.006295 -0.010364 0.004828 5 C 0.005996 0.005207 0.005851 -0.010364 0.111176 -0.032668 6 C 0.018115 -0.003161 -0.003399 0.004828 -0.032668 0.024317 7 H -0.001014 0.000335 0.000601 -0.000214 -0.000268 0.007719 8 H -0.000136 -0.001553 -0.002016 0.000974 -0.006502 0.016666 9 C -0.017600 0.002111 0.013489 -0.004705 0.037156 -0.106511 10 H -0.000321 -0.000763 -0.003187 0.000961 -0.000536 -0.005345 11 H 0.000777 0.000337 0.001351 -0.000238 0.002498 0.000079 12 C 0.002021 0.000100 0.000521 0.000248 -0.002336 0.014902 13 H 0.000140 0.000018 0.000103 -0.000022 0.000023 0.001505 14 H 0.000036 -0.000032 -0.000256 -0.000009 0.000462 -0.000022 15 H 0.001102 -0.000092 -0.002691 0.000439 -0.002052 0.002740 16 C -0.001535 -0.001941 -0.002217 0.003718 -0.042364 0.017383 17 H -0.000318 -0.000213 -0.000218 0.000375 -0.011174 0.004282 18 H 0.001020 0.000200 0.000234 -0.000482 0.005687 -0.004053 19 H -0.000460 0.000075 0.000135 -0.000022 0.000186 0.001305 20 O -0.007813 -0.000614 0.001299 0.003054 -0.016078 -0.012378 21 O 0.008759 -0.000600 -0.006593 0.000169 -0.002514 0.030281 7 8 9 10 11 12 1 C -0.001014 -0.000136 -0.017600 -0.000321 0.000777 0.002021 2 H 0.000335 -0.001553 0.002111 -0.000763 0.000337 0.000100 3 H 0.000601 -0.002016 0.013489 -0.003187 0.001351 0.000521 4 H -0.000214 0.000974 -0.004705 0.000961 -0.000238 0.000248 5 C -0.000268 -0.006502 0.037156 -0.000536 0.002498 -0.002336 6 C 0.007719 0.016666 -0.106511 -0.005345 0.000079 0.014902 7 H 0.008962 -0.006579 -0.002362 -0.004975 0.007395 0.001526 8 H -0.006579 0.008978 -0.005874 0.003418 -0.001392 -0.000674 9 C -0.002362 -0.005874 0.774577 -0.009066 0.063427 -0.021735 10 H -0.004975 0.003418 -0.009066 -0.108040 0.018567 0.001871 11 H 0.007395 -0.001392 0.063427 0.018567 -0.069192 0.002889 12 C 0.001526 -0.000674 -0.021735 0.001871 0.002889 -0.002600 13 H -0.000162 0.000925 -0.003751 -0.001726 0.002120 0.008271 14 H -0.000118 0.000197 -0.008355 0.001904 0.000198 0.003530 15 H 0.000289 -0.000830 -0.000268 0.003405 -0.002243 -0.000516 16 C -0.007603 0.004109 -0.012392 -0.000583 -0.002111 -0.000528 17 H -0.001228 0.000395 -0.002791 0.000351 -0.000381 -0.000049 18 H 0.000439 -0.000168 0.000806 -0.000254 0.000035 0.000133 19 H 0.000098 -0.000039 0.000116 -0.000425 0.000020 -0.000032 20 O 0.006668 -0.002237 0.039199 -0.003360 0.004001 0.000547 21 O -0.005136 0.004807 -0.154082 -0.017904 -0.015425 0.001917 13 14 15 16 17 18 1 C 0.000140 0.000036 0.001102 -0.001535 -0.000318 0.001020 2 H 0.000018 -0.000032 -0.000092 -0.001941 -0.000213 0.000200 3 H 0.000103 -0.000256 -0.002691 -0.002217 -0.000218 0.000234 4 H -0.000022 -0.000009 0.000439 0.003718 0.000375 -0.000482 5 C 0.000023 0.000462 -0.002052 -0.042364 -0.011174 0.005687 6 C 0.001505 -0.000022 0.002740 0.017383 0.004282 -0.004053 7 H -0.000162 -0.000118 0.000289 -0.007603 -0.001228 0.000439 8 H 0.000925 0.000197 -0.000830 0.004109 0.000395 -0.000168 9 C -0.003751 -0.008355 -0.000268 -0.012392 -0.002791 0.000806 10 H -0.001726 0.001904 0.003405 -0.000583 0.000351 -0.000254 11 H 0.002120 0.000198 -0.002243 -0.002111 -0.000381 0.000035 12 C 0.008271 0.003530 -0.000516 -0.000528 -0.000049 0.000133 13 H 0.004093 0.000954 0.003426 -0.000114 0.000000 -0.000007 14 H 0.000954 0.002338 0.000251 0.000092 0.000014 0.000007 15 H 0.003426 0.000251 -0.000310 0.000378 0.000023 -0.000012 16 C -0.000114 0.000092 0.000378 0.028356 0.006246 -0.003540 17 H 0.000000 0.000014 0.000023 0.006246 0.001080 0.000098 18 H -0.000007 0.000007 -0.000012 -0.003540 0.000098 -0.000650 19 H 0.000003 0.000006 -0.000040 -0.001805 -0.000637 0.000525 20 O -0.000342 -0.000251 -0.000185 0.004505 0.000321 -0.000187 21 O 0.001327 0.000952 0.001141 0.011531 0.001842 -0.000380 19 20 21 1 C -0.000460 -0.007813 0.008759 2 H 0.000075 -0.000614 -0.000600 3 H 0.000135 0.001299 -0.006593 4 H -0.000022 0.003054 0.000169 5 C 0.000186 -0.016078 -0.002514 6 C 0.001305 -0.012378 0.030281 7 H 0.000098 0.006668 -0.005136 8 H -0.000039 -0.002237 0.004807 9 C 0.000116 0.039199 -0.154082 10 H -0.000425 -0.003360 -0.017904 11 H 0.000020 0.004001 -0.015425 12 C -0.000032 0.000547 0.001917 13 H 0.000003 -0.000342 0.001327 14 H 0.000006 -0.000251 0.000952 15 H -0.000040 -0.000185 0.001141 16 C -0.001805 0.004505 0.011531 17 H -0.000637 0.000321 0.001842 18 H 0.000525 -0.000187 -0.000380 19 H -0.000423 -0.000040 0.000161 20 O -0.000040 0.112925 -0.053172 21 O 0.000161 -0.053172 0.578168 Mulliken charges and spin densities: 1 2 1 C -1.321355 -0.002083 2 H 0.278603 -0.000725 3 H 0.381947 0.002830 4 H 0.197472 0.001555 5 C 2.292040 0.047386 6 C -0.823303 -0.023416 7 H 0.206388 0.004372 8 H 0.353913 0.012469 9 C -0.332472 0.581390 10 H 0.358478 -0.126007 11 H 0.394236 0.012712 12 C -0.965954 0.010006 13 H 0.202083 0.016783 14 H 0.206553 0.001896 15 H 0.364531 0.003955 16 C -1.417941 -0.000415 17 H 0.251051 -0.001982 18 H 0.278459 -0.000546 19 H 0.270952 -0.001292 20 O -0.612827 0.075864 21 O -0.562854 0.385248 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.463332 0.001576 5 C 2.292040 0.047386 6 C -0.263003 -0.006574 9 C 0.061764 0.594102 12 C -0.192787 0.032640 16 C -0.617479 -0.004234 20 O -0.612827 0.075864 21 O -0.204376 0.259241 APT charges: 1 1 C -0.030646 2 H 0.003827 3 H 0.010554 4 H -0.002747 5 C 0.450901 6 C -0.105435 7 H -0.022303 8 H 0.009367 9 C 0.322087 10 H -0.164059 11 H -0.048494 12 C -0.018469 13 H -0.025551 14 H -0.002707 15 H 0.003499 16 C 0.026553 17 H 0.001173 18 H 0.000883 19 H -0.002368 20 O -0.444020 21 O 0.037957 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019013 5 C 0.450901 6 C -0.118371 9 C 0.273593 12 C -0.043229 16 C 0.026241 20 O -0.444020 21 O -0.126103 Electronic spatial extent (au): = 1050.2779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7266 Y= -3.1533 Z= 0.1273 Tot= 3.2384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4952 YY= -55.8445 ZZ= -50.1994 XY= 1.4125 XZ= -1.1543 YZ= 0.6472 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6845 YY= -4.6648 ZZ= 0.9803 XY= 1.4125 XZ= -1.1543 YZ= 0.6472 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1572 YYY= -2.3589 ZZZ= -3.9563 XYY= 0.3726 XXY= 3.8799 XXZ= -0.4219 XZZ= -0.8012 YZZ= 2.9722 YYZ= 1.1898 XYZ= -1.3559 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -789.6851 YYYY= -337.5361 ZZZZ= -264.9164 XXXY= 0.9409 XXXZ= -4.4452 YYYX= -1.7851 YYYZ= -2.3431 ZZZX= 0.3680 ZZZY= 1.0032 XXYY= -187.5196 XXZZ= -177.4613 YYZZ= -101.6433 XXYZ= 2.5089 YYXZ= -1.6739 ZZXY= -0.0627 N-N= 4.249588512263D+02 E-N=-1.752186841655D+03 KE= 3.844498785972D+02 Exact polarizability: 106.700 -4.721 84.916 -1.790 2.128 77.984 Approx polarizability: 102.564 -4.356 97.991 -0.858 2.667 85.288 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00008 0.08619 0.03075 0.02875 2 H(1) -0.00014 -0.62910 -0.22448 -0.20984 3 H(1) -0.00007 -0.29728 -0.10608 -0.09916 4 H(1) 0.00053 2.35054 0.83873 0.78406 5 C(13) 0.00371 4.17184 1.48861 1.39157 6 C(13) -0.00093 -1.04503 -0.37289 -0.34859 7 H(1) 0.00136 6.08070 2.16975 2.02830 8 H(1) 0.01239 55.36771 19.75657 18.46868 9 C(13) 0.07146 80.33702 28.66625 26.79755 10 H(1) -0.02250 -100.56828 -35.88526 -33.54597 11 H(1) -0.00296 -13.23538 -4.72271 -4.41485 12 C(13) -0.00920 -10.34746 -3.69223 -3.45154 13 H(1) 0.01593 71.21497 25.41127 23.75476 14 H(1) 0.00236 10.54718 3.76350 3.51816 15 H(1) 0.00338 15.13040 5.39890 5.04696 16 C(13) -0.00188 -2.10800 -0.75219 -0.70315 17 H(1) -0.00002 -0.09112 -0.03251 -0.03039 18 H(1) -0.00020 -0.88880 -0.31715 -0.29647 19 H(1) 0.00006 0.26897 0.09598 0.08972 20 O(17) 0.02034 -12.32867 -4.39917 -4.11240 21 O(17) 0.03646 -22.10036 -7.88596 -7.37189 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004330 -0.002864 0.007194 2 Atom -0.001337 0.000272 0.001065 3 Atom -0.004249 -0.002372 0.006621 4 Atom 0.000188 -0.001893 0.001705 5 Atom 0.017429 0.010042 -0.027471 6 Atom -0.010029 0.023883 -0.013854 7 Atom 0.000341 0.001104 -0.001444 8 Atom -0.002871 0.006052 -0.003180 9 Atom -0.243115 0.491072 -0.247957 10 Atom 0.004442 0.086293 -0.090735 11 Atom -0.027409 -0.002288 0.029697 12 Atom 0.003277 0.003136 -0.006414 13 Atom 0.001075 0.001944 -0.003020 14 Atom 0.009531 -0.006097 -0.003434 15 Atom -0.004665 -0.003371 0.008036 16 Atom 0.002620 0.000399 -0.003020 17 Atom 0.002570 -0.000823 -0.001747 18 Atom 0.001793 0.000519 -0.002312 19 Atom 0.003478 -0.000999 -0.002478 20 Atom 0.087624 -0.077217 -0.010407 21 Atom 0.186719 0.191330 -0.378049 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001965 -0.003892 -0.004554 2 Atom 0.001300 -0.002416 -0.002875 3 Atom -0.000241 -0.002865 -0.004495 4 Atom 0.001069 -0.003852 -0.001957 5 Atom -0.035496 -0.023737 0.019894 6 Atom -0.001600 -0.004507 0.017680 7 Atom 0.004482 0.005675 0.004799 8 Atom 0.004980 -0.000032 -0.003277 9 Atom -0.285797 -0.096101 0.279338 10 Atom -0.143190 -0.053023 0.070232 11 Atom -0.003881 -0.032084 -0.011804 12 Atom -0.015632 0.008658 -0.005275 13 Atom -0.006687 0.003901 -0.001589 14 Atom 0.000255 0.007032 0.001187 15 Atom -0.002642 0.005366 -0.005243 16 Atom 0.003570 0.000978 0.000991 17 Atom 0.002275 0.002322 0.001508 18 Atom 0.002681 -0.000153 0.000128 19 Atom 0.002213 -0.000472 -0.000196 20 Atom -0.222708 -0.294138 0.154146 21 Atom -1.103517 -0.756553 0.767403 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0058 -0.775 -0.276 -0.258 0.9022 -0.4125 0.1259 1 C(13) Bbb -0.0045 -0.600 -0.214 -0.200 0.3232 0.8400 0.4358 Bcc 0.0102 1.375 0.490 0.458 -0.2856 -0.3525 0.8912 Baa -0.0029 -1.574 -0.562 -0.525 0.7280 0.2690 0.6306 2 H(1) Bbb -0.0018 -0.964 -0.344 -0.321 -0.5534 0.7736 0.3089 Bcc 0.0048 2.538 0.905 0.846 -0.4047 -0.5738 0.7120 Baa -0.0058 -3.099 -1.106 -1.034 0.7597 0.5356 0.3688 3 H(1) Bbb -0.0032 -1.692 -0.604 -0.564 -0.6214 0.7649 0.1693 Bcc 0.0090 4.792 1.710 1.598 -0.1914 -0.3578 0.9140 Baa -0.0032 -1.717 -0.613 -0.573 0.5803 0.4914 0.6495 4 H(1) Bbb -0.0023 -1.229 -0.439 -0.410 -0.5527 0.8233 -0.1291 Bcc 0.0055 2.946 1.051 0.983 -0.5981 -0.2841 0.7494 Baa -0.0384 -5.159 -1.841 -1.721 0.2889 -0.1747 0.9413 5 C(13) Bbb -0.0219 -2.937 -1.048 -0.980 0.6493 0.7583 -0.0585 Bcc 0.0603 8.096 2.889 2.701 0.7035 -0.6281 -0.3325 Baa -0.0219 -2.945 -1.051 -0.982 0.2935 -0.3351 0.8953 6 C(13) Bbb -0.0092 -1.230 -0.439 -0.410 0.9529 0.1777 -0.2459 Bcc 0.0311 4.175 1.490 1.393 -0.0767 0.9253 0.3715 Baa -0.0064 -3.434 -1.225 -1.145 -0.5561 -0.1851 0.8102 7 H(1) Bbb -0.0036 -1.900 -0.678 -0.634 -0.5809 0.7838 -0.2196 Bcc 0.0100 5.334 1.903 1.779 0.5944 0.5928 0.5434 Baa -0.0059 -3.154 -1.126 -1.052 0.7243 -0.4456 -0.5261 8 H(1) Bbb -0.0031 -1.660 -0.592 -0.554 0.5784 -0.0227 0.8155 Bcc 0.0090 4.815 1.718 1.606 0.3753 0.8949 -0.2413 Baa -0.3418 -45.860 -16.364 -15.297 0.3891 -0.1701 0.9053 9 C(13) Bbb -0.3412 -45.785 -16.337 -15.272 0.8676 0.3980 -0.2981 Bcc 0.6829 91.645 32.701 30.570 -0.3096 0.9015 0.3025 Baa -0.1157 -61.740 -22.031 -20.594 0.1670 -0.2160 0.9620 10 H(1) Bbb -0.1036 -55.252 -19.715 -18.430 0.7978 0.6029 -0.0031 Bcc 0.2193 116.993 41.746 39.025 -0.5793 0.7680 0.2731 Baa -0.0435 -23.234 -8.290 -7.750 0.8844 0.2034 0.4202 11 H(1) Bbb -0.0023 -1.242 -0.443 -0.414 -0.2636 0.9604 0.0899 Bcc 0.0459 24.476 8.734 8.164 -0.3853 -0.1903 0.9030 Baa -0.0137 -1.842 -0.657 -0.614 0.7143 0.5136 -0.4754 12 C(13) Bbb -0.0085 -1.144 -0.408 -0.382 0.1416 0.5593 0.8168 Bcc 0.0222 2.986 1.065 0.996 0.6854 -0.6508 0.3268 Baa -0.0065 -3.447 -1.230 -1.150 0.6883 0.4383 -0.5781 13 H(1) Bbb -0.0029 -1.574 -0.562 -0.525 0.2571 0.5978 0.7593 Bcc 0.0094 5.021 1.791 1.675 0.6784 -0.6712 0.2987 Baa -0.0073 -3.907 -1.394 -1.303 -0.2896 -0.6340 0.7171 14 H(1) Bbb -0.0053 -2.837 -1.012 -0.946 -0.2826 0.7724 0.5688 Bcc 0.0126 6.744 2.406 2.249 0.9145 0.0380 0.4029 Baa -0.0069 -3.696 -1.319 -1.233 0.8989 0.3982 -0.1828 15 H(1) Bbb -0.0053 -2.808 -1.002 -0.936 -0.2841 0.8473 0.4487 Bcc 0.0122 6.503 2.321 2.169 0.3336 -0.3514 0.8748 Baa -0.0033 -0.441 -0.157 -0.147 -0.0073 -0.2531 0.9674 16 C(13) Bbb -0.0022 -0.293 -0.105 -0.098 -0.6102 0.7676 0.1963 Bcc 0.0055 0.734 0.262 0.245 0.7922 0.5889 0.1600 Baa -0.0030 -1.586 -0.566 -0.529 -0.2061 -0.4064 0.8902 17 H(1) Bbb -0.0019 -1.007 -0.359 -0.336 -0.5386 0.8066 0.2436 Bcc 0.0049 2.593 0.925 0.865 0.8170 0.4292 0.3851 Baa -0.0024 -1.260 -0.450 -0.420 0.1587 -0.1907 0.9687 18 H(1) Bbb -0.0015 -0.827 -0.295 -0.276 -0.5992 0.7612 0.2480 Bcc 0.0039 2.087 0.745 0.696 0.7847 0.6198 -0.0066 Baa -0.0025 -1.343 -0.479 -0.448 0.0671 0.0309 0.9973 19 H(1) Bbb -0.0019 -1.018 -0.363 -0.340 -0.3802 0.9249 -0.0031 Bcc 0.0044 2.361 0.842 0.787 0.9225 0.3790 -0.0738 Baa -0.2692 19.480 6.951 6.498 0.7153 0.3393 0.6109 20 O(17) Bbb -0.2007 14.519 5.181 4.843 0.0779 0.8301 -0.5522 Bcc 0.4699 -33.999 -12.132 -11.341 0.6944 -0.4426 -0.5674 Baa -0.9175 66.393 23.691 22.146 0.4862 0.7699 -0.4133 21 O(17) Bbb -0.9031 65.351 23.319 21.799 0.6018 0.0479 0.7972 Bcc 1.8207 -131.744 -47.009 -43.945 -0.6335 0.6364 0.4401 --------------------------------------------------------------------------------- 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 ----1845.6855 -7.0605 -3.1760 0.0002 0.0013 0.0016 Low frequencies --- 6.1481 100.9066 136.8834 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.3192734 4.6433419 3.0954450 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 -- -1845.6853 100.9000 136.8817 Red. masses -- 1.1088 2.2063 1.7716 Frc consts -- 2.2255 0.0132 0.0196 IR Inten -- 793.4201 0.2231 0.6527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.14 0.03 0.02 -0.03 -0.08 0.01 2 1 0.00 0.00 0.00 -0.46 0.04 0.05 0.09 -0.10 -0.04 3 1 0.00 0.00 0.00 -0.03 -0.24 0.07 -0.08 0.01 0.05 4 1 0.00 0.00 0.00 -0.02 0.28 -0.05 -0.09 -0.20 0.02 5 6 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.01 0.01 6 6 0.00 0.01 0.00 0.02 -0.06 0.14 -0.02 -0.03 -0.01 7 1 0.01 0.01 0.00 0.03 -0.27 0.17 -0.05 -0.05 0.00 8 1 0.02 0.00 0.00 0.07 0.03 0.32 -0.01 -0.02 0.00 9 6 0.02 -0.06 -0.01 -0.01 0.00 -0.01 -0.01 -0.05 -0.08 10 1 -0.60 0.73 0.28 0.00 -0.01 0.06 0.03 -0.02 -0.19 11 1 -0.03 0.13 0.02 -0.16 0.04 -0.06 0.03 -0.22 -0.10 12 6 0.00 0.01 0.00 0.14 0.05 -0.15 -0.05 0.16 0.03 13 1 -0.01 0.00 -0.01 0.12 0.05 -0.16 -0.23 -0.01 0.43 14 1 0.00 0.00 0.00 0.13 0.06 -0.29 0.08 0.02 -0.28 15 1 0.00 -0.01 0.00 0.27 0.09 -0.08 -0.04 0.64 0.06 16 6 0.00 0.00 0.00 -0.01 0.03 -0.08 -0.02 0.05 -0.02 17 1 0.00 0.00 0.00 0.06 0.08 -0.08 0.02 0.06 -0.03 18 1 0.00 0.00 0.00 -0.02 0.02 -0.14 -0.07 0.05 -0.03 19 1 0.01 0.00 0.00 -0.04 0.00 -0.10 0.00 0.09 -0.04 20 8 -0.02 -0.01 -0.01 0.03 -0.01 -0.01 0.02 0.00 0.06 21 8 0.05 -0.01 0.00 0.00 -0.03 0.08 0.08 -0.05 -0.01 4 5 6 A A A Frequencies -- 180.8347 211.4251 240.2357 Red. masses -- 1.2778 1.0758 1.3209 Frc consts -- 0.0246 0.0283 0.0449 IR Inten -- 0.1036 0.0208 0.2373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.03 0.00 -0.01 -0.06 0.03 0.05 2 1 0.01 -0.03 -0.01 -0.31 0.01 0.01 0.32 0.02 0.05 3 1 -0.02 -0.01 0.01 0.18 -0.31 -0.02 -0.23 0.38 0.07 4 1 -0.02 -0.05 0.01 0.21 0.29 0.00 -0.27 -0.28 0.02 5 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.02 0.04 6 6 -0.01 -0.04 0.00 -0.01 0.00 -0.02 -0.01 0.01 0.05 7 1 -0.03 -0.07 0.01 -0.02 0.02 -0.03 -0.04 -0.04 0.06 8 1 -0.01 -0.03 0.03 -0.02 -0.01 -0.04 0.00 0.03 0.08 9 6 -0.02 -0.04 -0.04 0.00 -0.01 0.00 0.00 -0.01 -0.03 10 1 0.01 -0.04 -0.08 0.00 0.00 -0.03 0.01 -0.01 -0.05 11 1 0.00 -0.09 -0.04 0.03 -0.04 0.01 -0.02 -0.05 -0.04 12 6 -0.02 0.09 0.02 -0.03 0.03 0.04 0.00 -0.04 -0.04 13 1 0.43 0.34 -0.20 -0.01 0.03 0.08 0.02 -0.01 -0.09 14 1 -0.33 0.43 0.34 -0.04 0.04 0.04 -0.02 -0.02 0.03 15 1 -0.15 -0.37 -0.07 -0.05 0.05 0.03 -0.03 -0.11 -0.05 16 6 -0.02 0.05 0.00 0.00 0.00 0.02 0.05 -0.04 -0.06 17 1 0.00 0.03 -0.01 -0.19 0.39 0.10 -0.01 0.29 0.00 18 1 -0.09 0.06 0.02 0.18 -0.09 -0.39 0.25 -0.11 -0.41 19 1 0.00 0.11 -0.02 0.01 -0.32 0.34 -0.02 -0.36 0.13 20 8 0.03 -0.01 0.02 0.00 0.00 -0.01 -0.01 0.02 0.04 21 8 0.05 -0.03 -0.01 0.00 -0.01 -0.01 0.03 0.02 -0.04 7 8 9 A A A Frequencies -- 272.5891 286.7957 350.7532 Red. masses -- 2.9888 2.5774 2.3072 Frc consts -- 0.1308 0.1249 0.1672 IR Inten -- 1.5341 1.7250 0.3123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.18 0.01 -0.11 -0.10 0.08 0.17 0.01 0.02 2 1 -0.24 0.23 0.17 -0.51 -0.11 0.01 0.11 0.03 0.06 3 1 -0.06 0.13 0.03 0.02 -0.45 0.21 0.26 -0.07 -0.12 4 1 -0.06 0.36 -0.17 0.03 0.16 0.02 0.30 0.13 0.11 5 6 0.02 0.02 -0.01 0.02 0.02 0.07 0.03 -0.01 0.02 6 6 -0.01 0.04 -0.08 0.01 0.08 0.00 0.00 -0.08 0.09 7 1 -0.09 0.08 -0.07 -0.04 0.14 0.01 -0.01 -0.35 0.13 8 1 0.00 0.01 -0.13 0.00 0.04 -0.06 0.09 0.04 0.32 9 6 -0.01 0.00 -0.13 0.04 0.01 -0.04 -0.09 0.02 -0.04 10 1 0.04 0.00 -0.08 0.02 0.02 -0.16 -0.06 0.05 -0.01 11 1 0.04 -0.05 -0.12 0.08 -0.10 -0.04 -0.11 0.02 -0.05 12 6 -0.13 0.01 -0.02 -0.01 -0.05 0.00 -0.15 -0.02 -0.01 13 1 -0.11 0.01 0.04 -0.01 -0.04 -0.06 -0.21 -0.05 -0.01 14 1 -0.14 0.01 0.10 0.00 -0.06 0.10 -0.11 -0.08 0.07 15 1 -0.28 0.01 -0.09 -0.07 -0.13 -0.03 -0.22 -0.03 -0.04 16 6 0.09 -0.17 0.02 0.08 -0.06 -0.02 0.09 0.03 -0.14 17 1 0.11 -0.39 -0.01 0.23 -0.26 -0.07 0.32 0.02 -0.17 18 1 0.22 -0.13 0.22 0.07 -0.02 0.18 0.00 0.03 -0.14 19 1 0.01 -0.18 -0.10 0.00 0.03 -0.23 0.01 0.09 -0.32 20 8 0.06 0.02 0.01 -0.07 0.04 0.13 -0.01 -0.01 0.04 21 8 0.07 -0.09 0.17 0.05 0.08 -0.18 -0.04 0.06 0.02 10 11 12 A A A Frequencies -- 371.2958 401.5953 454.7879 Red. masses -- 2.7562 2.4909 2.5662 Frc consts -- 0.2239 0.2367 0.3127 IR Inten -- 1.1791 2.0654 2.1117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 0.04 -0.02 0.11 0.11 -0.01 0.03 -0.11 2 1 -0.12 -0.13 -0.07 -0.05 0.19 0.36 0.00 0.04 -0.07 3 1 -0.19 -0.09 0.25 -0.04 0.20 0.06 -0.01 0.05 -0.13 4 1 -0.22 -0.20 -0.06 -0.04 0.24 -0.08 -0.01 0.05 -0.13 5 6 0.08 -0.03 0.02 0.05 -0.11 0.08 -0.01 0.02 -0.09 6 6 0.09 -0.02 0.03 0.06 0.02 -0.08 0.14 -0.01 0.05 7 1 0.03 -0.19 0.07 -0.02 0.26 -0.10 0.20 -0.42 0.09 8 1 0.28 0.07 0.14 0.11 -0.09 -0.32 0.21 0.18 0.41 9 6 -0.01 0.15 -0.07 0.07 0.03 -0.04 0.15 0.02 -0.11 10 1 0.03 0.15 0.02 -0.03 0.02 -0.05 -0.02 0.01 -0.18 11 1 -0.03 0.22 -0.06 0.11 0.03 -0.03 0.20 -0.14 -0.12 12 6 -0.14 -0.02 -0.03 0.02 -0.01 0.00 0.01 -0.04 0.03 13 1 -0.28 -0.08 -0.06 -0.01 -0.03 0.01 -0.04 -0.08 0.06 14 1 -0.03 -0.16 0.15 0.05 -0.05 0.05 0.07 -0.12 0.23 15 1 -0.29 -0.06 -0.10 -0.04 -0.01 -0.02 -0.19 -0.07 -0.06 16 6 0.01 0.06 0.12 -0.01 0.13 -0.06 -0.07 0.02 0.04 17 1 -0.12 0.13 0.14 0.15 0.33 -0.05 -0.25 0.02 0.06 18 1 -0.05 0.06 0.08 -0.30 0.11 -0.22 -0.09 0.03 0.08 19 1 0.12 0.11 0.26 0.07 0.28 -0.09 0.04 0.06 0.19 20 8 0.12 -0.08 -0.12 -0.04 -0.14 0.06 -0.14 0.06 0.10 21 8 -0.01 0.06 -0.01 -0.08 -0.07 -0.02 -0.03 -0.07 0.01 13 14 15 A A A Frequencies -- 520.9533 544.6644 642.9608 Red. masses -- 3.7096 3.8830 4.0589 Frc consts -- 0.5932 0.6787 0.9886 IR Inten -- 4.0117 0.5114 5.7205 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.12 0.04 0.02 -0.01 -0.01 0.02 -0.10 2 1 0.10 -0.15 -0.19 0.11 0.08 0.20 -0.06 -0.01 -0.19 3 1 0.15 -0.21 0.09 0.13 0.07 -0.31 -0.07 0.00 0.08 4 1 0.15 -0.19 0.44 0.17 0.14 0.09 -0.10 -0.05 -0.20 5 6 -0.09 0.13 0.09 -0.13 -0.11 0.01 0.08 0.06 -0.05 6 6 -0.03 0.21 0.12 0.01 0.10 0.06 -0.02 0.03 0.02 7 1 -0.11 0.20 0.14 0.08 0.05 0.05 0.06 0.00 0.00 8 1 -0.04 0.20 0.09 0.20 0.11 0.04 -0.07 0.05 0.07 9 6 0.10 0.02 -0.08 -0.02 0.22 0.08 -0.14 0.09 0.16 10 1 0.01 0.06 -0.18 0.11 0.08 -0.04 -0.05 -0.19 0.05 11 1 0.12 -0.26 -0.13 -0.06 0.32 0.08 -0.22 0.43 0.20 12 6 0.01 -0.01 0.01 -0.04 0.02 0.00 -0.06 0.03 -0.02 13 1 0.00 -0.02 0.02 -0.21 -0.02 -0.18 -0.15 0.03 -0.22 14 1 0.03 -0.04 0.15 0.09 -0.12 0.09 -0.02 -0.01 -0.14 15 1 -0.12 -0.05 -0.05 -0.01 -0.09 0.00 0.15 -0.05 0.06 16 6 0.01 0.02 -0.03 -0.22 -0.11 -0.07 0.21 0.10 0.07 17 1 0.17 0.02 -0.05 -0.20 -0.11 -0.08 0.15 0.11 0.08 18 1 0.06 0.02 -0.06 -0.23 -0.12 -0.09 0.20 0.11 0.08 19 1 -0.11 -0.04 -0.17 -0.24 -0.12 -0.09 0.26 0.13 0.12 20 8 -0.02 0.00 -0.20 0.08 -0.04 0.06 -0.11 -0.01 0.04 21 8 -0.05 -0.20 0.03 0.21 -0.08 -0.09 0.06 -0.27 -0.09 16 17 18 A A A Frequencies -- 732.6824 816.7595 884.1063 Red. masses -- 1.7848 1.7493 2.1781 Frc consts -- 0.5645 0.6875 1.0031 IR Inten -- 6.0828 11.2592 4.6697 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.13 -0.01 0.01 -0.12 -0.01 0.02 0.01 2 1 0.00 -0.03 0.03 0.02 0.01 -0.13 0.01 0.00 -0.04 3 1 0.02 -0.05 0.19 0.02 0.01 -0.20 0.00 0.00 0.01 4 1 0.01 -0.05 0.21 0.03 0.03 -0.06 -0.01 -0.02 0.06 5 6 -0.04 0.07 0.01 -0.02 0.02 0.03 -0.04 0.10 -0.01 6 6 0.07 -0.11 -0.11 -0.05 0.08 0.07 -0.10 0.00 -0.15 7 1 0.04 -0.21 -0.09 -0.15 0.12 0.10 -0.10 -0.48 -0.07 8 1 0.06 -0.05 0.01 -0.10 0.07 0.05 0.03 0.23 0.30 9 6 0.02 -0.01 -0.03 0.04 -0.04 -0.06 -0.02 0.06 -0.03 10 1 -0.01 -0.28 0.30 0.06 -0.19 0.33 -0.02 0.17 -0.12 11 1 -0.10 0.69 0.07 -0.24 0.46 -0.07 0.20 -0.06 0.03 12 6 0.02 -0.01 0.01 0.03 -0.03 -0.02 0.06 0.00 0.09 13 1 0.07 -0.03 0.21 0.20 -0.05 0.40 0.00 0.01 -0.11 14 1 -0.02 0.03 0.08 -0.08 0.09 0.15 0.12 -0.07 0.01 15 1 -0.13 0.10 -0.05 -0.29 0.18 -0.14 0.24 -0.10 0.16 16 6 -0.04 0.00 -0.01 0.02 0.02 0.01 0.00 0.07 0.00 17 1 0.01 -0.04 -0.03 0.04 -0.01 0.01 0.04 -0.15 -0.03 18 1 0.05 -0.01 -0.01 0.08 0.02 0.03 0.40 0.07 0.11 19 1 -0.13 -0.08 -0.08 -0.01 -0.02 0.00 -0.20 -0.20 -0.07 20 8 -0.04 0.08 -0.03 0.05 -0.10 0.06 0.07 -0.14 0.07 21 8 0.02 -0.04 -0.02 -0.03 0.02 -0.03 -0.03 -0.01 -0.02 19 20 21 A A A Frequencies -- 889.6981 911.7009 950.8845 Red. masses -- 1.7998 2.4663 1.4157 Frc consts -- 0.8394 1.2078 0.7542 IR Inten -- 2.5745 3.8313 0.3390 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.07 0.02 0.03 0.06 0.08 0.08 -0.06 2 1 -0.05 0.03 0.36 -0.01 -0.01 -0.04 -0.17 -0.04 -0.44 3 1 -0.07 0.10 0.15 0.00 -0.03 0.20 -0.06 -0.11 0.50 4 1 -0.05 0.07 -0.24 -0.02 -0.03 0.05 -0.18 -0.16 -0.25 5 6 0.06 -0.09 -0.05 0.04 0.09 -0.06 0.06 0.03 0.05 6 6 -0.11 0.14 -0.05 0.16 0.12 0.00 -0.01 0.00 -0.01 7 1 -0.07 -0.36 0.02 0.26 0.04 -0.02 -0.05 -0.05 0.01 8 1 -0.03 0.35 0.38 0.07 0.18 0.13 0.01 0.03 0.04 9 6 -0.02 -0.01 -0.02 -0.01 -0.12 0.07 -0.01 0.01 0.00 10 1 0.04 -0.04 0.11 0.02 -0.10 0.14 0.01 0.00 0.00 11 1 -0.01 0.08 0.01 0.12 -0.09 0.14 0.02 0.00 0.01 12 6 0.03 -0.05 0.03 -0.14 -0.03 -0.08 0.01 0.00 0.01 13 1 0.20 0.00 0.16 0.14 0.08 -0.03 0.00 0.00 -0.02 14 1 -0.09 0.10 -0.08 -0.36 0.22 -0.47 0.01 0.00 -0.01 15 1 0.06 0.08 0.05 0.14 0.10 0.05 0.04 -0.01 0.02 16 6 0.02 -0.05 -0.01 -0.08 0.00 -0.07 -0.09 -0.07 0.04 17 1 -0.05 0.09 0.01 -0.34 -0.16 -0.06 0.28 0.15 0.02 18 1 -0.27 -0.05 -0.06 0.07 0.02 0.10 -0.29 -0.11 -0.23 19 1 0.21 0.17 0.07 -0.02 -0.06 0.08 -0.21 0.00 -0.23 20 8 -0.02 0.04 -0.04 0.04 -0.08 0.05 0.00 -0.02 0.01 21 8 0.02 0.00 0.00 -0.04 0.00 -0.02 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 968.3804 1027.5112 1065.1061 Red. masses -- 1.6473 1.3645 1.4753 Frc consts -- 0.9102 0.8488 0.9861 IR Inten -- 1.7071 1.0792 4.6757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.07 -0.06 0.09 0.02 0.01 0.02 0.01 2 1 0.07 0.00 -0.04 0.10 -0.05 -0.40 -0.02 -0.01 -0.10 3 1 0.04 0.01 -0.38 0.11 -0.17 -0.08 0.01 -0.04 0.09 4 1 0.07 0.03 0.12 0.07 -0.12 0.49 -0.03 -0.04 0.01 5 6 -0.09 -0.05 0.10 0.01 0.01 -0.01 0.02 -0.02 0.00 6 6 0.06 0.03 -0.06 -0.02 -0.01 -0.02 0.02 -0.02 0.01 7 1 0.00 -0.15 -0.01 -0.16 -0.05 0.03 -0.02 0.07 0.01 8 1 0.34 0.11 0.04 0.04 0.01 0.00 0.34 -0.05 -0.16 9 6 0.00 -0.02 0.00 -0.02 0.01 -0.03 -0.11 0.09 0.00 10 1 0.01 -0.02 0.04 0.02 -0.02 -0.01 0.00 0.29 -0.36 11 1 0.21 0.03 0.10 0.04 0.07 0.00 -0.22 -0.11 -0.10 12 6 -0.06 -0.04 0.01 0.01 -0.01 0.04 0.05 -0.12 0.01 13 1 0.17 0.06 0.00 0.02 0.01 -0.02 0.40 -0.05 0.41 14 1 -0.21 0.14 -0.31 0.01 0.00 -0.04 -0.20 0.18 -0.02 15 1 0.21 0.06 0.12 0.12 -0.02 0.08 -0.02 0.21 0.01 16 6 0.04 0.00 0.10 0.05 -0.07 -0.05 -0.01 0.03 -0.02 17 1 0.45 0.19 0.08 -0.24 0.10 0.01 -0.09 -0.10 -0.03 18 1 -0.06 -0.03 -0.14 -0.33 -0.04 0.01 0.14 0.04 0.06 19 1 -0.11 0.02 -0.16 0.38 0.25 0.19 -0.04 -0.07 0.02 20 8 0.00 0.03 -0.03 -0.02 -0.04 0.01 -0.02 0.02 0.00 21 8 0.01 0.01 0.00 0.03 0.02 0.01 0.01 -0.02 0.00 25 26 27 A A A Frequencies -- 1077.9510 1101.0554 1139.6051 Red. masses -- 6.6006 1.5357 2.3419 Frc consts -- 4.5189 1.0969 1.7919 IR Inten -- 12.2983 5.3824 1.5735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.03 0.02 0.03 0.00 0.03 0.01 2 1 0.01 0.00 -0.02 0.04 -0.01 -0.06 0.00 -0.01 -0.10 3 1 0.02 -0.02 -0.08 0.03 -0.04 -0.05 0.02 -0.06 0.08 4 1 0.00 0.00 0.00 0.04 -0.02 0.22 -0.01 -0.06 0.09 5 6 0.04 -0.03 0.06 -0.05 0.01 -0.05 0.00 -0.04 -0.03 6 6 0.01 -0.03 0.02 0.03 0.03 -0.08 -0.15 -0.10 0.02 7 1 -0.23 0.03 0.08 0.42 -0.13 -0.18 -0.08 -0.08 -0.01 8 1 -0.02 -0.07 -0.04 -0.19 0.11 0.15 -0.30 -0.12 0.02 9 6 -0.01 -0.02 -0.05 -0.04 -0.02 0.11 0.20 0.12 0.10 10 1 -0.26 0.33 -0.17 -0.01 0.14 -0.11 0.05 0.19 -0.03 11 1 0.00 0.30 0.02 -0.24 -0.27 -0.03 0.59 0.01 0.23 12 6 -0.01 0.00 0.06 0.05 0.02 -0.08 -0.07 -0.04 -0.12 13 1 -0.01 0.03 -0.10 -0.06 -0.09 0.18 0.18 0.02 0.14 14 1 0.04 -0.05 -0.07 0.06 -0.01 0.27 -0.26 0.18 -0.18 15 1 0.22 -0.10 0.15 -0.35 0.07 -0.25 -0.17 0.22 -0.15 16 6 -0.01 -0.08 -0.03 0.03 -0.04 0.05 0.02 0.01 0.00 17 1 -0.17 0.01 0.00 0.21 0.15 0.06 0.01 -0.02 -0.01 18 1 -0.30 -0.07 -0.03 -0.15 -0.05 -0.11 0.05 0.01 0.01 19 1 0.12 0.07 0.06 0.03 0.10 -0.06 0.02 -0.01 0.02 20 8 0.34 0.27 0.13 0.05 0.00 0.03 0.01 0.01 0.01 21 8 -0.31 -0.18 -0.14 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 28 29 30 A A A Frequencies -- 1161.8510 1219.1659 1231.0337 Red. masses -- 1.2754 1.7301 2.0416 Frc consts -- 1.0144 1.5151 1.8228 IR Inten -- 25.7423 2.7591 16.3731 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 -0.03 -0.02 0.03 0.03 -0.08 -0.05 2 1 0.00 -0.01 -0.19 0.08 0.02 0.16 -0.07 0.01 0.19 3 1 0.03 -0.10 0.13 -0.01 0.01 -0.04 -0.09 0.20 -0.07 4 1 -0.03 -0.09 0.08 0.06 0.04 0.12 0.01 0.14 -0.31 5 6 -0.01 -0.11 0.00 0.02 0.06 -0.13 -0.05 0.19 0.13 6 6 -0.04 0.02 -0.01 0.02 -0.04 0.05 0.03 -0.06 -0.05 7 1 0.00 -0.07 -0.01 0.16 0.16 -0.03 -0.25 -0.02 0.03 8 1 0.42 0.04 -0.10 -0.38 -0.12 -0.02 0.22 -0.02 -0.02 9 6 0.00 0.01 0.01 -0.02 0.13 -0.10 -0.03 0.07 0.05 10 1 -0.04 -0.16 0.65 -0.03 -0.04 0.52 -0.04 -0.02 0.34 11 1 0.00 -0.40 -0.07 -0.10 -0.30 -0.22 0.18 -0.38 0.04 12 6 0.01 0.03 -0.02 -0.02 -0.06 0.06 0.02 -0.01 -0.04 13 1 -0.06 -0.01 -0.01 0.18 0.05 0.00 0.03 -0.04 0.11 14 1 0.06 -0.03 0.08 -0.09 0.04 -0.14 -0.02 0.04 0.09 15 1 -0.07 -0.01 -0.05 0.20 0.06 0.16 -0.12 0.08 -0.09 16 6 0.00 0.04 -0.02 -0.01 -0.03 0.06 0.03 -0.07 -0.05 17 1 -0.04 -0.10 -0.03 0.20 0.10 0.05 -0.25 0.12 0.01 18 1 0.18 0.05 0.07 -0.08 -0.06 -0.15 -0.28 -0.03 0.07 19 1 -0.02 -0.07 0.05 -0.08 0.05 -0.13 0.21 0.13 0.07 20 8 0.01 0.04 0.01 0.01 -0.01 0.02 0.00 -0.02 -0.01 21 8 -0.01 -0.02 -0.03 0.00 -0.02 -0.02 0.00 -0.02 -0.01 31 32 33 A A A Frequencies -- 1247.3183 1289.9904 1352.9248 Red. masses -- 2.3258 1.7394 1.4809 Frc consts -- 2.1320 1.7054 1.5971 IR Inten -- 11.3348 38.4629 13.1556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.01 -0.01 -0.03 0.03 -0.03 -0.01 0.01 2 1 0.26 -0.01 0.04 0.06 0.01 0.16 0.07 -0.06 -0.17 3 1 0.06 -0.04 -0.38 -0.04 0.05 0.02 0.04 0.04 -0.23 4 1 0.15 0.14 0.25 0.08 0.08 0.08 0.00 0.12 -0.12 5 6 0.29 0.02 0.03 0.03 0.11 -0.16 0.09 0.04 0.12 6 6 0.01 0.01 -0.04 -0.11 -0.01 0.07 -0.11 -0.01 0.01 7 1 -0.49 -0.06 0.13 0.04 0.04 0.01 0.77 -0.12 -0.25 8 1 -0.04 0.08 0.11 0.78 -0.05 -0.29 0.10 -0.03 -0.10 9 6 -0.02 0.00 0.06 0.01 -0.05 0.01 0.05 0.01 -0.02 10 1 -0.01 -0.01 0.08 0.06 -0.02 -0.11 0.05 0.00 0.01 11 1 0.01 -0.14 0.05 0.15 0.14 0.11 -0.21 0.03 -0.13 12 6 0.02 0.01 -0.03 0.01 0.02 -0.01 -0.03 -0.01 0.02 13 1 -0.06 -0.04 0.05 -0.04 -0.01 0.00 0.07 0.05 -0.05 14 1 0.01 0.02 0.10 0.05 -0.03 0.01 0.00 -0.03 -0.08 15 1 -0.12 0.02 -0.09 -0.06 -0.03 -0.04 0.07 0.00 0.06 16 6 -0.09 0.01 0.02 -0.01 -0.04 0.05 0.00 0.00 -0.03 17 1 -0.03 -0.14 -0.03 0.14 0.12 0.05 -0.15 -0.06 -0.02 18 1 -0.04 -0.03 -0.13 -0.05 -0.07 -0.15 -0.14 0.01 0.03 19 1 -0.32 -0.18 -0.17 -0.02 0.13 -0.13 -0.03 -0.10 0.03 20 8 -0.04 0.02 -0.02 0.01 -0.02 0.03 -0.01 0.00 -0.01 21 8 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1375.6582 1409.6001 1419.0733 Red. masses -- 1.3438 1.3710 1.2938 Frc consts -- 1.4984 1.6050 1.5350 IR Inten -- 5.1422 18.2380 8.6188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.02 -0.01 0.12 0.00 0.00 0.00 2 1 0.03 -0.01 -0.05 -0.13 -0.16 -0.44 0.01 0.02 0.05 3 1 0.04 -0.03 -0.07 0.11 0.18 -0.36 0.01 -0.03 0.01 4 1 -0.03 0.00 -0.04 -0.15 0.10 -0.33 -0.02 -0.03 0.00 5 6 0.02 -0.02 0.01 -0.04 -0.01 -0.06 0.00 0.01 0.00 6 6 0.00 0.01 0.04 0.02 0.00 0.00 0.00 -0.01 -0.02 7 1 0.32 0.14 -0.07 -0.19 0.01 0.06 -0.13 -0.02 0.02 8 1 -0.11 0.01 0.06 0.01 0.00 0.00 0.03 0.02 0.01 9 6 -0.14 -0.01 -0.07 0.01 0.00 0.01 0.05 0.00 0.03 10 1 -0.08 -0.06 0.06 0.01 0.01 0.01 0.06 0.03 -0.03 11 1 0.69 0.08 0.29 -0.04 -0.02 -0.01 -0.23 -0.04 -0.08 12 6 0.02 0.01 -0.05 -0.02 0.01 -0.01 -0.11 0.04 -0.08 13 1 0.07 -0.06 0.31 0.03 0.00 0.07 0.36 0.12 0.41 14 1 0.11 -0.09 0.28 0.03 -0.04 0.04 0.26 -0.37 0.25 15 1 0.14 -0.09 0.01 0.06 -0.05 0.02 0.44 -0.21 0.16 16 6 -0.01 0.01 0.00 0.08 0.04 0.05 -0.02 -0.02 -0.01 17 1 0.01 -0.04 -0.01 -0.27 -0.20 0.04 0.08 0.09 0.00 18 1 -0.01 0.00 -0.01 -0.30 0.00 -0.23 0.12 -0.01 0.06 19 1 -0.02 -0.04 0.02 -0.19 -0.16 -0.20 0.06 0.09 0.03 20 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1424.4444 1473.8072 1483.3800 Red. masses -- 1.2480 1.0812 1.0608 Frc consts -- 1.4919 1.3837 1.3752 IR Inten -- 10.0805 0.2483 3.4839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.09 0.03 0.00 -0.01 -0.03 0.01 0.02 2 1 0.01 0.15 0.38 -0.38 0.02 0.01 0.42 -0.03 -0.06 3 1 -0.07 -0.14 0.29 -0.03 0.21 -0.15 0.06 -0.25 0.12 4 1 0.08 -0.17 0.27 -0.02 -0.20 0.16 -0.01 0.22 -0.22 5 6 -0.02 0.00 0.01 0.02 0.00 0.02 -0.02 -0.01 -0.01 6 6 -0.01 -0.01 0.00 -0.03 -0.05 -0.03 -0.01 -0.04 -0.02 7 1 0.06 0.05 -0.03 0.04 0.47 -0.12 -0.03 0.35 -0.06 8 1 0.05 0.03 0.04 0.14 0.20 0.42 0.12 0.15 0.31 9 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 10 1 0.01 0.00 -0.02 -0.05 -0.04 -0.01 -0.07 -0.06 -0.05 11 1 -0.02 0.01 -0.01 -0.03 0.00 -0.02 -0.02 0.02 0.00 12 6 -0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.03 0.00 13 1 0.07 0.03 0.05 0.07 0.05 -0.09 0.10 0.09 -0.27 14 1 0.05 -0.07 0.03 0.04 -0.06 -0.02 0.03 -0.07 0.23 15 1 0.06 -0.03 0.02 -0.05 0.08 -0.01 0.04 0.37 0.04 16 6 0.10 0.05 0.03 -0.02 0.00 0.01 0.02 -0.01 -0.01 17 1 -0.34 -0.23 0.03 -0.01 -0.22 -0.03 -0.02 0.16 0.02 18 1 -0.44 0.02 -0.17 0.16 -0.06 -0.28 -0.05 0.03 0.17 19 1 -0.23 -0.29 -0.17 0.11 0.21 0.02 -0.06 -0.09 -0.04 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.1530 1493.2935 1497.5293 Red. masses -- 1.0502 1.0601 1.0539 Frc consts -- 1.3759 1.3928 1.3925 IR Inten -- 1.7313 0.2807 2.4392 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.01 -0.03 0.00 -0.01 2 1 0.02 -0.06 -0.16 0.02 -0.01 -0.02 0.42 -0.02 -0.04 3 1 -0.17 0.21 0.14 0.02 -0.02 -0.02 0.00 -0.20 0.21 4 1 0.20 0.23 0.08 -0.01 0.00 -0.02 0.06 0.27 -0.17 5 6 -0.01 0.00 0.00 0.01 -0.01 -0.02 -0.03 0.00 0.03 6 6 0.02 0.01 0.00 -0.01 -0.03 -0.01 0.00 -0.01 -0.01 7 1 -0.03 -0.10 0.03 -0.01 0.28 -0.05 0.01 0.06 -0.02 8 1 -0.05 -0.04 -0.08 0.07 0.11 0.24 0.00 0.02 0.06 9 6 -0.03 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.00 10 1 0.00 0.01 0.00 0.02 0.02 0.01 0.00 0.01 -0.01 11 1 0.08 0.00 0.06 -0.01 -0.01 -0.01 -0.03 -0.01 -0.02 12 6 -0.02 0.00 0.03 0.01 0.03 0.03 0.01 0.02 0.01 13 1 0.41 0.22 -0.16 0.02 -0.03 0.26 -0.08 -0.07 0.20 14 1 0.30 -0.34 -0.18 0.07 -0.04 -0.46 -0.03 0.05 -0.21 15 1 -0.29 0.12 -0.10 -0.23 -0.47 -0.10 -0.04 -0.30 -0.03 16 6 -0.01 0.02 -0.01 0.01 -0.01 -0.02 -0.01 0.01 0.03 17 1 0.18 -0.19 -0.05 0.06 0.27 0.02 -0.08 -0.34 -0.02 18 1 -0.12 0.01 -0.07 -0.12 0.07 0.34 0.16 -0.08 -0.42 19 1 0.06 -0.11 0.22 -0.11 -0.22 0.00 0.14 0.28 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1501.4111 1525.3003 1590.2635 Red. masses -- 1.0531 1.0557 1.0595 Frc consts -- 1.3986 1.4471 1.5787 IR Inten -- 6.0656 10.4533 14.0071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 -0.04 -0.02 0.00 0.00 0.00 2 1 -0.01 -0.04 -0.10 -0.05 -0.09 -0.24 0.02 0.00 -0.01 3 1 -0.12 0.17 0.10 -0.30 0.39 0.25 0.00 0.00 0.01 4 1 0.14 0.15 0.07 0.35 0.32 0.22 0.00 0.02 -0.01 5 6 -0.01 0.01 -0.02 0.00 -0.04 0.01 -0.01 0.00 0.00 6 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 7 1 -0.04 0.12 -0.02 0.04 0.04 -0.02 0.00 0.07 -0.01 8 1 0.06 0.04 0.09 -0.03 0.02 0.05 0.00 0.01 0.06 9 6 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 -0.02 10 1 0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.80 0.52 0.22 11 1 -0.07 0.00 -0.04 0.00 0.01 -0.01 0.03 0.07 0.03 12 6 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 0.00 13 1 -0.26 -0.14 0.11 -0.09 -0.05 0.06 -0.03 0.01 -0.07 14 1 -0.19 0.21 0.17 -0.06 0.07 0.08 0.01 0.00 0.04 15 1 0.25 -0.06 0.09 0.12 -0.03 0.05 0.01 0.04 0.01 16 6 -0.01 0.03 -0.02 0.02 -0.02 0.01 0.00 0.00 0.00 17 1 0.39 -0.22 -0.09 -0.27 0.23 0.07 -0.01 0.00 0.00 18 1 -0.29 0.04 0.01 0.16 0.00 0.10 0.02 0.00 0.00 19 1 0.09 -0.29 0.42 -0.11 0.11 -0.31 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 46 47 48 A A A Frequencies -- 3024.7015 3038.4409 3057.4789 Red. masses -- 1.0465 1.0634 1.0351 Frc consts -- 5.6410 5.7842 5.7013 IR Inten -- 22.0853 19.2856 14.6423 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 -0.01 0.00 0.00 -0.07 0.02 0.00 -0.18 0.05 3 1 0.01 0.01 0.00 0.03 0.01 0.01 0.09 0.05 0.03 4 1 0.00 0.00 0.00 -0.03 0.02 0.02 -0.14 0.09 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.03 0.12 0.04 0.38 0.00 0.00 0.01 8 1 0.01 -0.08 0.04 -0.12 0.80 -0.40 0.00 0.03 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 12 6 0.04 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.33 0.77 0.18 -0.04 0.08 0.02 0.00 0.00 0.00 14 1 -0.25 -0.24 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 15 1 0.15 0.00 -0.32 0.01 0.00 -0.03 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.02 17 1 0.00 0.00 0.00 0.00 0.01 -0.03 0.05 -0.09 0.54 18 1 0.00 0.00 0.00 0.00 -0.05 0.01 0.01 0.55 -0.11 19 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.40 -0.25 -0.27 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 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 -- 3063.8377 3097.9639 3105.9243 Red. masses -- 1.0381 1.0874 1.0970 Frc consts -- 5.7413 6.1488 6.2352 IR Inten -- 18.8828 15.8009 4.6108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.61 -0.18 0.00 -0.03 0.01 0.00 0.03 -0.01 3 1 -0.33 -0.16 -0.12 -0.02 -0.01 -0.01 0.00 0.00 0.00 4 1 0.46 -0.29 -0.24 -0.02 0.02 0.01 -0.02 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.08 7 1 0.01 0.00 0.03 0.03 0.01 0.10 0.23 0.12 0.76 8 1 -0.01 0.08 -0.04 0.01 -0.04 0.02 0.04 -0.32 0.14 9 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.03 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.05 0.03 -0.13 0.15 0.08 -0.38 12 6 0.00 0.00 0.00 0.00 -0.06 -0.06 0.01 0.02 0.00 13 1 -0.01 0.03 0.01 -0.18 0.41 0.09 0.04 -0.08 -0.02 14 1 0.00 0.00 0.00 0.43 0.37 -0.01 -0.12 -0.11 0.00 15 1 -0.01 0.00 0.02 -0.26 -0.04 0.59 0.02 0.01 -0.04 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.02 -0.03 0.17 0.00 0.00 -0.01 0.00 0.01 -0.05 18 1 0.00 0.15 -0.03 0.00 0.00 0.00 0.00 0.02 0.00 19 1 0.12 -0.07 -0.08 0.00 0.00 0.00 0.03 -0.02 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 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 -- 3124.1654 3133.1489 3138.6604 Red. masses -- 1.0937 1.1028 1.1013 Frc consts -- 6.2893 6.3784 6.3923 IR Inten -- 10.1379 5.1643 9.5718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.04 -0.07 -0.01 0.01 -0.01 0.00 2 1 0.00 0.06 -0.02 0.02 0.59 -0.18 0.00 0.12 -0.04 3 1 0.02 0.01 0.01 0.01 -0.02 0.00 -0.04 -0.02 -0.02 4 1 -0.02 0.01 0.01 -0.51 0.31 0.28 -0.12 0.08 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.11 0.05 0.35 -0.01 0.00 -0.03 0.01 0.01 0.04 8 1 0.02 -0.12 0.05 0.00 0.02 -0.01 0.00 -0.01 0.00 9 6 0.02 0.01 -0.05 0.00 0.00 0.00 0.01 0.01 -0.02 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.26 -0.13 0.63 -0.01 -0.01 0.03 -0.11 -0.06 0.27 12 6 -0.04 -0.03 0.03 0.01 0.00 0.00 0.03 0.02 -0.02 13 1 -0.03 0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.00 14 1 0.34 0.31 0.01 -0.05 -0.05 0.00 -0.24 -0.21 -0.01 15 1 0.14 0.01 -0.33 -0.03 0.00 0.06 -0.13 -0.01 0.29 16 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.06 0.05 17 1 0.00 0.01 -0.04 0.00 0.00 0.07 -0.06 0.07 -0.53 18 1 0.00 0.02 0.00 -0.01 -0.30 0.06 0.02 0.59 -0.10 19 1 0.02 -0.01 -0.01 0.18 -0.10 -0.12 -0.05 0.02 0.04 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 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 -- 3140.2658 3141.3329 3167.0366 Red. masses -- 1.0986 1.1029 1.0990 Frc consts -- 6.3832 6.4125 6.4946 IR Inten -- 43.7102 25.0920 10.2539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.01 0.02 0.00 -0.08 -0.04 -0.01 2 1 -0.01 -0.19 0.06 -0.01 -0.16 0.05 -0.01 0.26 -0.08 3 1 -0.06 -0.03 -0.02 -0.01 0.00 0.00 0.78 0.38 0.30 4 1 0.12 -0.07 -0.06 0.14 -0.08 -0.08 0.20 -0.14 -0.12 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 0.03 0.17 -0.01 -0.01 -0.05 0.00 0.00 0.01 8 1 0.01 -0.08 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 9 6 0.02 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.18 -0.09 0.44 0.01 0.01 -0.04 -0.01 -0.01 0.03 12 6 0.04 0.02 -0.03 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 14 1 -0.33 -0.30 -0.01 0.02 0.02 0.00 -0.03 -0.03 0.00 15 1 -0.18 -0.01 0.42 0.01 0.00 -0.03 -0.04 0.00 0.09 16 6 -0.01 0.04 -0.03 -0.04 0.04 0.07 0.00 0.00 0.00 17 1 0.03 -0.04 0.30 -0.06 0.09 -0.50 0.00 0.00 -0.01 18 1 -0.01 -0.37 0.06 -0.02 -0.24 0.06 0.00 0.00 0.00 19 1 0.06 -0.03 -0.04 0.59 -0.35 -0.37 0.01 -0.01 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Molecular mass: 117.09155 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 632.577141164.012381308.17749 X 0.99983 0.01815 0.00218 Y -0.01817 0.99976 0.01221 Z -0.00196 -0.01225 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13692 0.07441 0.06621 Rotational constants (GHZ): 2.85300 1.55045 1.37958 1 imaginary frequencies ignored. Zero-point vibrational energy 470744.1 (Joules/Mol) 112.51054 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.17 196.94 260.18 304.19 345.65 (Kelvin) 392.19 412.63 504.65 534.21 577.81 654.34 749.53 783.65 925.08 1054.17 1175.13 1272.03 1280.08 1311.73 1368.11 1393.28 1478.36 1532.45 1550.93 1584.17 1639.64 1671.64 1754.11 1771.18 1794.61 1856.01 1946.55 1979.26 2028.10 2041.73 2049.46 2120.48 2134.25 2145.43 2148.51 2154.61 2160.19 2194.56 2288.03 4351.87 4371.63 4399.02 4408.17 4457.27 4468.73 4494.97 4507.90 4515.83 4518.14 4519.67 4556.65 Zero-point correction= 0.179297 (Hartree/Particle) Thermal correction to Energy= 0.188575 Thermal correction to Enthalpy= 0.189519 Thermal correction to Gibbs Free Energy= 0.145440 Sum of electronic and zero-point Energies= -386.600525 Sum of electronic and thermal Energies= -386.591247 Sum of electronic and thermal Enthalpies= -386.590303 Sum of electronic and thermal Free Energies= -386.634382 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.332 35.247 92.771 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.356 Vibrational 116.555 29.285 22.849 Vibration 1 0.604 1.948 3.437 Vibration 2 0.614 1.917 2.847 Vibration 3 0.630 1.866 2.320 Vibration 4 0.643 1.823 2.031 Vibration 5 0.657 1.779 1.801 Vibration 6 0.676 1.724 1.580 Vibration 7 0.684 1.698 1.493 Vibration 8 0.728 1.574 1.163 Vibration 9 0.743 1.531 1.074 Vibration 10 0.767 1.467 0.957 Vibration 11 0.813 1.350 0.781 Vibration 12 0.876 1.204 0.608 Vibration 13 0.900 1.151 0.555 Q Log10(Q) Ln(Q) Total Bot 0.126542D-66 -66.897766 -154.037800 Total V=0 0.374054D+16 15.572934 35.858007 Vib (Bot) 0.361614D-80 -80.441755 -185.223987 Vib (Bot) 1 0.203362D+01 0.308269 0.709816 Vib (Bot) 2 0.148672D+01 0.172229 0.396573 Vib (Bot) 3 0.111037D+01 0.045466 0.104690 Vib (Bot) 4 0.938879D+00 -0.027391 -0.063069 Vib (Bot) 5 0.816114D+00 -0.088249 -0.203201 Vib (Bot) 6 0.708046D+00 -0.149939 -0.345247 Vib (Bot) 7 0.667953D+00 -0.175254 -0.403538 Vib (Bot) 8 0.525752D+00 -0.279219 -0.642925 Vib (Bot) 9 0.489900D+00 -0.309892 -0.713554 Vib (Bot) 10 0.443302D+00 -0.353300 -0.813504 Vib (Bot) 11 0.375602D+00 -0.425272 -0.979225 Vib (Bot) 12 0.309572D+00 -0.509238 -1.172564 Vib (Bot) 13 0.289601D+00 -0.538200 -1.239252 Vib (V=0) 0.106892D+03 2.028946 4.671820 Vib (V=0) 1 0.259418D+01 0.414000 0.953271 Vib (V=0) 2 0.206855D+01 0.315665 0.726846 Vib (V=0) 3 0.171775D+01 0.234960 0.541015 Vib (V=0) 4 0.156372D+01 0.194158 0.447065 Vib (V=0) 5 0.145710D+01 0.163490 0.376449 Vib (V=0) 6 0.136679D+01 0.135702 0.312466 Vib (V=0) 7 0.133436D+01 0.125274 0.288454 Vib (V=0) 8 0.122555D+01 0.088329 0.203386 Vib (V=0) 9 0.120000D+01 0.079182 0.182323 Vib (V=0) 10 0.116822D+01 0.067524 0.155480 Vib (V=0) 11 0.112536D+01 0.051292 0.118104 Vib (V=0) 12 0.108808D+01 0.036660 0.084412 Vib (V=0) 13 0.107781D+01 0.032544 0.074935 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.351330D+06 5.545715 12.769481 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002126 0.000002307 0.000004207 2 1 0.000001501 0.000001559 0.000001143 3 1 0.000003736 -0.000001526 0.000000270 4 1 0.000000538 -0.000001039 0.000000058 5 6 -0.000001530 0.000000000 -0.000005291 6 6 -0.000000868 0.000001638 0.000002486 7 1 0.000000136 -0.000001268 -0.000000158 8 1 0.000000650 0.000000713 0.000000260 9 6 -0.000001232 -0.000000567 -0.000003957 10 1 -0.000004429 0.000000070 0.000003301 11 1 -0.000001113 -0.000000148 -0.000000431 12 6 0.000000696 0.000001577 0.000001190 13 1 -0.000000338 0.000001781 -0.000000042 14 1 -0.000000563 0.000000145 0.000000364 15 1 -0.000000787 0.000000865 0.000000644 16 6 -0.000001462 0.000000701 -0.000000935 17 1 -0.000000383 -0.000000538 0.000000375 18 1 0.000000078 0.000000405 0.000000501 19 1 0.000000305 -0.000000441 0.000000333 20 8 -0.000004010 -0.000001877 -0.000002077 21 8 0.000011200 -0.000004355 -0.000002241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011200 RMS 0.000002294 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020084 RMS 0.000003648 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17243 0.00135 0.00204 0.00267 0.00467 Eigenvalues --- 0.01231 0.02688 0.03282 0.03941 0.04289 Eigenvalues --- 0.04394 0.04518 0.04572 0.04609 0.05026 Eigenvalues --- 0.05647 0.05783 0.07303 0.07796 0.07841 Eigenvalues --- 0.10063 0.11161 0.11931 0.12100 0.12429 Eigenvalues --- 0.12613 0.13785 0.14322 0.14721 0.15003 Eigenvalues --- 0.15533 0.15877 0.19635 0.19884 0.22849 Eigenvalues --- 0.23638 0.26337 0.27975 0.29269 0.30018 Eigenvalues --- 0.32584 0.32995 0.33289 0.33521 0.34087 Eigenvalues --- 0.34131 0.34231 0.34282 0.34330 0.34485 Eigenvalues --- 0.34606 0.34841 0.34895 0.35579 0.57965 Eigenvalues --- 0.75831 1.52281 Eigenvectors required to have negative eigenvalues: R13 R20 A15 D33 A11 1 0.94624 -0.16921 -0.08197 -0.06800 -0.06565 D39 D41 D43 D31 A18 1 -0.05914 0.05789 -0.05602 -0.04967 0.04959 Angle between quadratic step and forces= 80.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008894 RMS(Int)= 0.00000000 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 2.05997 0.00000 0.00000 0.00000 0.00000 2.05997 R2 2.05272 0.00000 0.00000 0.00000 0.00000 2.05273 R3 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 R4 2.87766 0.00001 0.00000 0.00002 0.00002 2.87768 R5 2.94395 -0.00001 0.00000 0.00000 0.00000 2.94396 R6 2.87077 0.00000 0.00000 0.00000 0.00000 2.87077 R7 2.70259 -0.00001 0.00000 0.00000 0.00000 2.70259 R8 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 R9 2.06753 0.00000 0.00000 0.00000 0.00000 2.06753 R10 2.85066 0.00000 0.00000 0.00000 0.00000 2.85067 R11 2.05469 0.00000 0.00000 0.00000 0.00000 2.05468 R12 2.84164 0.00000 0.00000 0.00001 0.00001 2.84165 R13 2.23763 0.00000 0.00000 0.00001 0.00001 2.23763 R14 2.06909 0.00000 0.00000 -0.00001 -0.00001 2.06909 R15 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 R16 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R17 2.05863 0.00000 0.00000 0.00000 0.00000 2.05863 R18 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R19 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R20 2.61900 0.00000 0.00000 0.00001 0.00001 2.61901 A1 1.90039 0.00000 0.00000 -0.00003 -0.00003 1.90036 A2 1.89574 0.00000 0.00000 0.00000 0.00000 1.89574 A3 1.91605 0.00000 0.00000 0.00000 0.00000 1.91604 A4 1.88517 0.00000 0.00000 0.00002 0.00002 1.88519 A5 1.95049 0.00000 0.00000 0.00000 0.00000 1.95048 A6 1.91498 0.00000 0.00000 0.00002 0.00002 1.91499 A7 1.96785 0.00000 0.00000 -0.00003 -0.00003 1.96782 A8 1.93798 0.00000 0.00000 0.00001 0.00001 1.93799 A9 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A10 1.92583 0.00001 0.00000 0.00001 0.00001 1.92584 A11 1.86075 -0.00001 0.00000 0.00001 0.00001 1.86076 A12 1.81976 0.00000 0.00000 -0.00001 -0.00001 1.81976 A13 1.86795 0.00001 0.00000 0.00001 0.00001 1.86797 A14 1.87793 0.00000 0.00000 0.00000 0.00000 1.87793 A15 1.98864 -0.00002 0.00000 0.00000 0.00000 1.98864 A16 1.88089 0.00000 0.00000 0.00000 0.00000 1.88088 A17 1.91631 0.00000 0.00000 0.00000 0.00000 1.91631 A18 1.92815 0.00001 0.00000 -0.00001 -0.00001 1.92815 A19 1.99065 0.00000 0.00000 0.00000 0.00000 1.99066 A20 2.07095 0.00000 0.00000 0.00001 0.00001 2.07096 A21 1.98756 0.00000 0.00000 0.00002 0.00002 1.98758 A22 1.92573 0.00000 0.00000 0.00001 0.00001 1.92574 A23 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A24 1.95054 0.00000 0.00000 -0.00001 -0.00001 1.95053 A25 1.87677 0.00000 0.00000 0.00000 0.00000 1.87677 A26 1.87133 0.00000 0.00000 0.00001 0.00001 1.87134 A27 1.88943 0.00000 0.00000 -0.00001 -0.00001 1.88942 A28 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A29 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A30 1.92899 0.00000 0.00000 0.00000 0.00000 1.92899 A31 1.89540 0.00000 0.00000 0.00000 0.00000 1.89540 A32 1.89725 0.00000 0.00000 0.00000 0.00000 1.89725 A33 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A34 1.91726 -0.00002 0.00000 0.00000 0.00000 1.91726 A35 1.75351 0.00000 0.00000 -0.00001 -0.00001 1.75350 D1 -1.08012 0.00000 0.00000 -0.00004 -0.00004 -1.08016 D2 1.09130 0.00000 0.00000 -0.00003 -0.00003 1.09126 D3 3.11154 0.00000 0.00000 -0.00003 -0.00003 3.11151 D4 1.03035 -0.00001 0.00000 -0.00008 -0.00008 1.03027 D5 -3.08143 0.00000 0.00000 -0.00008 -0.00008 -3.08150 D6 -1.06118 0.00000 0.00000 -0.00008 -0.00008 -1.06126 D7 3.12095 0.00000 0.00000 -0.00004 -0.00004 3.12091 D8 -0.99082 0.00000 0.00000 -0.00004 -0.00004 -0.99086 D9 1.02942 0.00000 0.00000 -0.00004 -0.00004 1.02938 D10 2.84316 0.00000 0.00000 -0.00006 -0.00006 2.84310 D11 0.82574 0.00000 0.00000 -0.00006 -0.00006 0.82568 D12 -1.31827 0.00000 0.00000 -0.00005 -0.00005 -1.31832 D13 0.66509 0.00000 0.00000 -0.00006 -0.00006 0.66503 D14 -1.35233 0.00000 0.00000 -0.00007 -0.00007 -1.35239 D15 2.78685 0.00000 0.00000 -0.00006 -0.00006 2.78679 D16 -1.30075 0.00000 0.00000 -0.00007 -0.00007 -1.30082 D17 2.96502 0.00000 0.00000 -0.00007 -0.00007 2.96495 D18 0.82100 0.00000 0.00000 -0.00006 -0.00006 0.82095 D19 3.03137 0.00000 0.00000 -0.00005 -0.00005 3.03133 D20 -1.16032 0.00000 0.00000 -0.00005 -0.00005 -1.16037 D21 0.92966 0.00000 0.00000 -0.00005 -0.00005 0.92961 D22 -1.05678 0.00000 0.00000 -0.00007 -0.00007 -1.05685 D23 1.03471 0.00000 0.00000 -0.00007 -0.00007 1.03464 D24 3.12469 0.00000 0.00000 -0.00007 -0.00007 3.12462 D25 0.93524 0.00000 0.00000 -0.00005 -0.00005 0.93519 D26 3.02673 0.00000 0.00000 -0.00006 -0.00006 3.02667 D27 -1.16647 0.00000 0.00000 -0.00006 -0.00006 -1.16653 D28 0.97562 0.00000 0.00000 0.00001 0.00001 0.97564 D29 -1.17817 0.00001 0.00000 0.00004 0.00004 -1.17813 D30 3.06728 0.00000 0.00000 0.00002 0.00002 3.06730 D31 -2.15357 0.00000 0.00000 -0.00002 -0.00002 -2.15359 D32 1.71204 0.00000 0.00000 -0.00007 -0.00007 1.71197 D33 -0.05883 0.00000 0.00000 0.00000 0.00000 -0.05883 D34 -2.47640 0.00000 0.00000 -0.00005 -0.00005 -2.47646 D35 2.01329 0.00000 0.00000 -0.00001 -0.00001 2.01327 D36 -0.40429 0.00000 0.00000 -0.00006 -0.00006 -0.40435 D37 1.20586 0.00000 0.00000 0.00019 0.00019 1.20605 D38 -2.99247 0.00000 0.00000 0.00020 0.00020 -2.99227 D39 -0.87456 0.00000 0.00000 0.00018 0.00018 -0.87438 D40 -1.21292 0.00000 0.00000 0.00015 0.00015 -1.21278 D41 0.87193 0.00000 0.00000 0.00015 0.00015 0.87208 D42 2.98984 0.00000 0.00000 0.00013 0.00013 2.98997 D43 0.92965 -0.00001 0.00000 0.00001 0.00001 0.92965 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000349 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.609341D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0863 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5228 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5579 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5191 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4301 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0894 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0941 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5085 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0873 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5037 -DE/DX = 0.0 ! ! R13 R(10,21) 1.1841 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0949 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0898 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0894 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0898 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0892 -DE/DX = 0.0 ! ! R20 R(20,21) 1.3859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8843 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6179 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.7814 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0121 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.7546 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7201 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.7493 -DE/DX = 0.0 ! ! A8 A(1,5,16) 111.0383 -DE/DX = 0.0 ! ! A9 A(1,5,20) 111.4191 -DE/DX = 0.0 ! ! A10 A(6,5,16) 110.342 -DE/DX = 0.0 ! ! A11 A(6,5,20) 106.6129 -DE/DX = 0.0 ! ! A12 A(16,5,20) 104.2647 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.0258 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5974 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.9405 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.7669 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.7965 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.4751 -DE/DX = 0.0 ! ! A19 A(6,9,11) 114.056 -DE/DX = 0.0 ! ! A20 A(6,9,12) 118.6567 -DE/DX = 0.0 ! ! A21 A(11,9,12) 113.879 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.3361 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.5458 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.7578 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.531 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.2194 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.2563 -DE/DX = 0.0 ! ! A28 A(5,16,17) 110.5809 -DE/DX = 0.0 ! ! A29 A(5,16,18) 109.8224 -DE/DX = 0.0 ! ! A30 A(5,16,19) 110.523 -DE/DX = 0.0 ! ! A31 A(17,16,18) 108.5982 -DE/DX = 0.0 ! ! A32 A(17,16,19) 108.7044 -DE/DX = 0.0 ! ! A33 A(18,16,19) 108.5579 -DE/DX = 0.0 ! ! A34 A(5,20,21) 109.8509 -DE/DX = 0.0 ! ! A35 A(10,21,20) 100.4687 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -61.8862 -DE/DX = 0.0 ! ! D2 D(2,1,5,16) 62.5266 -DE/DX = 0.0 ! ! D3 D(2,1,5,20) 178.2781 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 59.0345 -DE/DX = 0.0 ! ! D5 D(3,1,5,16) -176.5527 -DE/DX = 0.0 ! ! D6 D(3,1,5,20) -60.8012 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 178.8171 -DE/DX = 0.0 ! ! D8 D(4,1,5,16) -56.77 -DE/DX = 0.0 ! ! D9 D(4,1,5,20) 58.9815 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 162.9011 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 47.3114 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -75.5313 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) 38.1071 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) -77.4826 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 159.6747 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) -74.5275 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 169.8829 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) 47.0401 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 173.685 -DE/DX = 0.0 ! ! D20 D(1,5,16,18) -66.4815 -DE/DX = 0.0 ! ! D21 D(1,5,16,19) 53.2656 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) -60.5491 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) 59.2844 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) 179.0315 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 53.5853 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 173.4189 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -66.8341 -DE/DX = 0.0 ! ! D28 D(1,5,20,21) 55.899 -DE/DX = 0.0 ! ! D29 D(6,5,20,21) -67.5039 -DE/DX = 0.0 ! ! D30 D(16,5,20,21) 175.7421 -DE/DX = 0.0 ! ! D31 D(5,6,9,11) -123.3906 -DE/DX = 0.0 ! ! D32 D(5,6,9,12) 98.0927 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) -3.3707 -DE/DX = 0.0 ! ! D34 D(7,6,9,12) -141.8874 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 115.3528 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) -23.1639 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 69.0909 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -171.4558 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) -50.1085 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -69.4953 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 49.9581 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 171.3053 -DE/DX = 0.0 ! ! D43 D(5,20,21,10) 53.2649 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE215\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\25-Jan-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\C,-0.7952081853,-0.2395042556,1.5523117318\H,-0.8252 821386,-1.2730324334,1.897577215\H,0.1224761835,0.2224390723,1.9050319 788\H,-1.6341625062,0.2988273147,1.992377358\C,-0.8992968026,-0.200261 5059,0.0335865541\C,0.2853939519,-0.926791315,-0.670423328\H,-0.021630 7559,-1.1151609838,-1.6985123939\H,0.4185116528,-1.8951950156,-0.17898 86558\C,1.5764350272,-0.1466373747,-0.657566208\H,1.0727865029,1.06505 57726,-0.3611664382\H,1.9943896227,0.0349721543,-1.6447526866\C,2.6059 598776,-0.4732137782,0.3886832382\H,3.0415081358,-1.4597161738,0.19906 60875\H,3.4201404406,0.2505011756,0.3883986857\H,2.1722124994,-0.49874 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meeting opportunity. -- Oprah Winfrey Job cpu time: 5 days 11 hours 40 minutes 8.0 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 04:19:33 2018.