Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8699939/Gau-44545.inp" -scrdir="/scratch/8699939/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 44550. 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-ts01.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 2.01485 -1.05485 -0.70323 1 2.21402 -1.97297 -0.13928 1 1.67442 -1.33085 -1.70688 1 2.95199 -0.49616 -0.79622 6 0.95822 -0.21509 0.0164 6 -0.38252 -1.00382 0.15011 1 -0.24045 -1.78463 0.91443 1 -0.56608 -1.51097 -0.805 6 -1.57434 -0.13434 0.49576 1 -1.06793 1.07192 0.00292 1 -1.65851 0.12501 1.55573 6 -2.89115 -0.42473 -0.18254 1 -3.29164 -1.40085 0.13934 1 -3.64644 0.33174 0.0578 1 -2.77849 -0.46485 -1.27284 6 1.47914 0.30446 1.35994 1 0.73847 0.91917 1.87626 1 1.74664 -0.53876 2.00764 1 2.37326 0.91664 1.20084 8 0.69989 0.86983 -0.90853 8 -0.2092 1.79339 -0.32314 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) 1.0957 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0952 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.095 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5295 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5613 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5318 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.4489 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0969 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5152 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0945 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5094 calculate D2E/DX2 analytically ! ! R13 R(10,21) 1.168 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1031 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0957 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0968 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0923 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0964 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0952 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.422 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4815 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4003 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.0874 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4691 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.7808 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.5522 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.8654 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 111.343 calculate D2E/DX2 analytically ! ! A9 A(1,5,20) 103.5288 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 112.8469 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 106.2505 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 111.5043 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.8593 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.621 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 113.8983 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.3341 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.4762 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.4097 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 114.6702 calculate D2E/DX2 analytically ! ! A20 A(6,9,12) 118.2478 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 114.4374 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 110.8444 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.7145 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 111.3539 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.2576 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.1564 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 108.3072 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 112.0177 calculate D2E/DX2 analytically ! ! A29 A(5,16,18) 109.8931 calculate D2E/DX2 analytically ! ! A30 A(5,16,19) 109.8648 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 108.603 calculate D2E/DX2 analytically ! ! A32 A(17,16,19) 107.9196 calculate D2E/DX2 analytically ! ! A33 A(18,16,19) 108.4527 calculate D2E/DX2 analytically ! ! A34 A(5,20,21) 109.7257 calculate D2E/DX2 analytically ! ! A35 A(10,21,20) 100.589 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -60.3902 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,16) 66.1266 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,20) -173.952 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 59.596 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,16) -173.8873 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,20) -53.9658 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 179.8706 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,16) -53.6127 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,20) 66.3088 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 72.9345 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -42.5824 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -164.0568 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) -52.7449 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) -168.2618 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 70.2637 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) -175.2341 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 69.2489 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) -52.2255 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 179.0913 calculate D2E/DX2 analytically ! ! D20 D(1,5,16,18) -60.0934 calculate D2E/DX2 analytically ! ! D21 D(1,5,16,19) 59.158 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) -55.4872 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) 65.3281 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) -175.4205 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 64.01 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) -175.1747 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -55.9233 calculate D2E/DX2 analytically ! ! D28 D(1,5,20,21) -175.9737 calculate D2E/DX2 analytically ! ! D29 D(6,5,20,21) 67.1723 calculate D2E/DX2 analytically ! ! D30 D(16,5,20,21) -56.1624 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,11) -80.3116 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,12) 139.908 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) 41.2573 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,12) -98.5232 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 159.2119 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,12) 19.4315 calculate D2E/DX2 analytically ! ! D37 D(6,9,12,13) 66.8198 calculate D2E/DX2 analytically ! ! D38 D(6,9,12,14) -173.6209 calculate D2E/DX2 analytically ! ! D39 D(6,9,12,15) -52.3741 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -73.0504 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 46.5088 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 167.7557 calculate D2E/DX2 analytically ! ! D43 D(5,20,21,10) -51.8424 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 2.014849 -1.054847 -0.703225 2 1 0 2.214021 -1.972970 -0.139283 3 1 0 1.674418 -1.330848 -1.706878 4 1 0 2.951991 -0.496161 -0.796216 5 6 0 0.958221 -0.215094 0.016398 6 6 0 -0.382519 -1.003817 0.150107 7 1 0 -0.240452 -1.784633 0.914425 8 1 0 -0.566081 -1.510973 -0.804995 9 6 0 -1.574338 -0.134344 0.495757 10 1 0 -1.067929 1.071923 0.002919 11 1 0 -1.658511 0.125010 1.555732 12 6 0 -2.891149 -0.424726 -0.182544 13 1 0 -3.291636 -1.400849 0.139342 14 1 0 -3.646438 0.331740 0.057797 15 1 0 -2.778491 -0.464852 -1.272835 16 6 0 1.479142 0.304459 1.359935 17 1 0 0.738469 0.919172 1.876262 18 1 0 1.746635 -0.538756 2.007637 19 1 0 2.373258 0.916642 1.200838 20 8 0 0.699890 0.869831 -0.908528 21 8 0 -0.209201 1.793391 -0.323137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095742 0.000000 3 H 1.095166 1.777877 0.000000 4 H 1.094994 1.776830 1.777133 0.000000 5 C 1.529544 2.165964 2.174287 2.171280 0.000000 6 C 2.545222 2.786579 2.790400 3.503170 1.561264 7 H 2.869802 2.677725 3.277785 3.844235 2.169498 8 H 2.622901 2.895787 2.421915 3.661523 2.162750 9 C 3.894502 4.258578 4.103369 4.720991 2.578791 10 H 3.811208 4.479151 4.027056 4.388310 2.400391 11 H 4.470853 4.719227 4.885956 5.212892 3.054915 12 C 4.973628 5.334950 4.897862 5.875711 3.860204 13 H 5.384089 5.542311 5.298596 6.377822 4.413889 14 H 5.878091 6.300437 5.847203 6.704776 4.637200 15 H 4.862989 5.337091 4.557054 5.750354 3.960747 16 C 2.528107 2.823895 3.481049 2.731165 1.531792 17 H 3.489936 3.821539 4.333299 3.747664 2.189508 18 H 2.772555 2.623868 3.798716 3.052260 2.165961 19 H 2.764178 3.189222 3.740909 2.513796 2.164730 20 O 2.340011 3.311472 2.535755 2.636381 1.448891 21 O 3.633638 4.482330 3.901747 3.931792 2.347801 6 7 8 9 10 6 C 0.000000 7 H 1.101834 0.000000 8 H 1.096869 1.771251 0.000000 9 C 1.515219 2.162866 2.145611 0.000000 10 H 2.190924 3.110542 2.752440 1.398006 0.000000 11 H 2.208662 2.463514 3.072926 1.094485 1.912239 12 C 2.596002 3.174726 2.640704 1.509439 2.366112 13 H 2.936105 3.171398 2.886616 2.163372 3.328376 14 H 3.527804 4.100437 3.691693 2.168558 2.683205 15 H 2.838297 3.601051 2.491586 2.164980 2.629686 16 C 2.577024 2.742223 3.487930 3.203606 2.986313 17 H 2.816756 3.032157 3.846634 2.892191 2.606879 18 H 2.863564 2.587631 3.768920 3.671266 3.812473 19 H 3.519447 3.769668 4.307713 4.145507 3.647039 20 O 2.408916 3.354636 2.698449 2.855258 1.999190 21 O 2.842248 3.786132 3.358329 2.500070 1.168008 11 12 13 14 15 11 H 0.000000 12 C 2.200729 0.000000 13 H 2.646035 1.103094 0.000000 14 H 2.497679 1.095658 1.770423 0.000000 15 H 3.098884 1.096830 1.770212 1.777209 0.000000 16 C 3.148874 4.691524 5.211357 5.288467 5.064658 17 H 2.545377 4.383933 4.963984 4.783231 4.919486 18 H 3.498546 5.130198 5.442233 5.800420 5.589609 19 H 4.124050 5.605978 6.211969 6.155111 5.879464 20 O 3.491331 3.885678 4.710233 4.484852 3.743425 21 O 2.900714 3.483196 4.463010 3.754482 3.550048 16 17 18 19 20 16 C 0.000000 17 H 1.092274 0.000000 18 H 1.096395 1.777417 0.000000 19 H 1.095228 1.768824 1.778135 0.000000 20 O 2.464306 2.785494 3.403500 2.692912 0.000000 21 O 2.810721 2.549450 3.833629 3.124145 1.422003 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 2.014849 -1.054847 -0.703225 2 1 0 2.214021 -1.972970 -0.139283 3 1 0 1.674418 -1.330848 -1.706878 4 1 0 2.951991 -0.496161 -0.796216 5 6 0 0.958221 -0.215094 0.016398 6 6 0 -0.382519 -1.003817 0.150107 7 1 0 -0.240452 -1.784633 0.914425 8 1 0 -0.566081 -1.510973 -0.804995 9 6 0 -1.574338 -0.134344 0.495757 10 1 0 -1.067929 1.071923 0.002919 11 1 0 -1.658511 0.125010 1.555732 12 6 0 -2.891149 -0.424726 -0.182544 13 1 0 -3.291636 -1.400849 0.139342 14 1 0 -3.646438 0.331740 0.057797 15 1 0 -2.778491 -0.464852 -1.272835 16 6 0 1.479142 0.304459 1.359935 17 1 0 0.738469 0.919172 1.876262 18 1 0 1.746635 -0.538756 2.007637 19 1 0 2.373258 0.916642 1.200838 20 8 0 0.699890 0.869831 -0.908528 21 8 0 -0.209201 1.793391 -0.323137 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8976238 1.4321314 1.2674668 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 418.2597143807 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 = 418.2462980643 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.16D-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) = -386.779417447 A.U. after 18 cycles NFock= 18 Conv=0.49D-08 -V/T= 2.0069 = 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 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 0.14874883D+03 **** Warning!!: The largest beta MO coefficient is 0.14955680D+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= 1.56D-01 8.58D-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= 6.42D-03 1.61D-02. 60 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 1.88D-04 2.41D-03. 60 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 3.02D-06 2.42D-04. 60 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 4.11D-08 2.40D-05. 60 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 5.57D-10 2.32D-06. 60 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 6.62D-12 1.83D-07. 44 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 6.97D-14 2.23D-08. 14 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 7.51D-15 5.25D-09. 12 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 7.05D-15 4.86D-09. 11 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 1.08D-14 5.46D-09. 2 vectors produced by pass 11 Test12= 6.25D-14 1.52D-09 XBig12= 2.14D-15 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 503 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 -- -19.30622 -19.29599 -10.35910 -10.31725 -10.30090 Alpha occ. eigenvalues -- -10.29257 -10.28479 -10.27921 -1.21560 -0.99011 Alpha occ. eigenvalues -- -0.91787 -0.86103 -0.79787 -0.79487 -0.69955 Alpha occ. eigenvalues -- -0.67274 -0.59689 -0.57167 -0.55345 -0.54467 Alpha occ. eigenvalues -- -0.52209 -0.50879 -0.50069 -0.48296 -0.47167 Alpha occ. eigenvalues -- -0.46484 -0.46003 -0.44723 -0.43632 -0.41736 Alpha occ. eigenvalues -- -0.40480 -0.34109 -0.29441 Alpha virt. eigenvalues -- 0.02696 0.03336 0.03636 0.04140 0.05172 Alpha virt. eigenvalues -- 0.05380 0.05476 0.06049 0.06436 0.07587 Alpha virt. eigenvalues -- 0.07797 0.08258 0.08470 0.09917 0.10860 Alpha virt. eigenvalues -- 0.11245 0.11474 0.12001 0.12434 0.12857 Alpha virt. eigenvalues -- 0.13242 0.13379 0.13589 0.14048 0.14481 Alpha virt. eigenvalues -- 0.14760 0.14824 0.15401 0.15879 0.16724 Alpha virt. eigenvalues -- 0.16836 0.17692 0.17874 0.18419 0.19166 Alpha virt. eigenvalues -- 0.20498 0.20889 0.21241 0.21654 0.22224 Alpha virt. eigenvalues -- 0.22658 0.23739 0.23912 0.24425 0.24776 Alpha virt. eigenvalues -- 0.25455 0.25635 0.26395 0.26979 0.27217 Alpha virt. eigenvalues -- 0.27300 0.28080 0.28831 0.29049 0.29688 Alpha virt. eigenvalues -- 0.30297 0.30809 0.31761 0.32010 0.32428 Alpha virt. eigenvalues -- 0.32852 0.33603 0.33965 0.34615 0.34821 Alpha virt. eigenvalues -- 0.35177 0.35619 0.36349 0.36920 0.37062 Alpha virt. eigenvalues -- 0.37277 0.37706 0.38233 0.38754 0.39001 Alpha virt. eigenvalues -- 0.39342 0.39735 0.40141 0.40563 0.41220 Alpha virt. eigenvalues -- 0.41719 0.41951 0.42542 0.42737 0.42857 Alpha virt. eigenvalues -- 0.43603 0.43783 0.44300 0.44518 0.45509 Alpha virt. eigenvalues -- 0.45788 0.46123 0.47066 0.47244 0.47879 Alpha virt. eigenvalues -- 0.48189 0.48780 0.49244 0.49552 0.50923 Alpha virt. eigenvalues -- 0.51080 0.51224 0.52136 0.52630 0.53170 Alpha virt. eigenvalues -- 0.53237 0.54086 0.54426 0.54756 0.55946 Alpha virt. eigenvalues -- 0.56291 0.56727 0.57112 0.57611 0.58080 Alpha virt. eigenvalues -- 0.58166 0.59440 0.60293 0.60880 0.61277 Alpha virt. eigenvalues -- 0.61970 0.62427 0.62535 0.63440 0.64045 Alpha virt. eigenvalues -- 0.64335 0.65426 0.66166 0.66697 0.67421 Alpha virt. eigenvalues -- 0.67956 0.69289 0.70909 0.71230 0.71690 Alpha virt. eigenvalues -- 0.72833 0.73464 0.73660 0.75019 0.75981 Alpha virt. eigenvalues -- 0.77094 0.77434 0.77970 0.78358 0.79015 Alpha virt. eigenvalues -- 0.79199 0.79984 0.80547 0.80796 0.81604 Alpha virt. eigenvalues -- 0.81919 0.82424 0.83361 0.83777 0.84203 Alpha virt. eigenvalues -- 0.85097 0.86078 0.86536 0.87203 0.88123 Alpha virt. eigenvalues -- 0.88390 0.88429 0.89137 0.89584 0.90584 Alpha virt. eigenvalues -- 0.90685 0.91670 0.92073 0.92414 0.93262 Alpha virt. eigenvalues -- 0.93880 0.95056 0.95521 0.95827 0.96353 Alpha virt. eigenvalues -- 0.96843 0.97607 0.97851 0.98525 0.99750 Alpha virt. eigenvalues -- 1.00064 1.00947 1.02159 1.02788 1.03106 Alpha virt. eigenvalues -- 1.03790 1.05262 1.05358 1.06209 1.06418 Alpha virt. eigenvalues -- 1.07100 1.07220 1.07492 1.08548 1.09356 Alpha virt. eigenvalues -- 1.09516 1.10463 1.11406 1.12552 1.12649 Alpha virt. eigenvalues -- 1.13188 1.13968 1.14709 1.14834 1.15959 Alpha virt. eigenvalues -- 1.16235 1.17549 1.18542 1.18967 1.19633 Alpha virt. eigenvalues -- 1.20174 1.21242 1.21707 1.21949 1.23310 Alpha virt. eigenvalues -- 1.23556 1.24375 1.25157 1.25976 1.26670 Alpha virt. eigenvalues -- 1.27539 1.28146 1.28649 1.30106 1.30709 Alpha virt. eigenvalues -- 1.31481 1.33388 1.33822 1.34436 1.34631 Alpha virt. eigenvalues -- 1.35856 1.36498 1.37929 1.38156 1.38612 Alpha virt. eigenvalues -- 1.39156 1.39786 1.40499 1.41552 1.42372 Alpha virt. eigenvalues -- 1.43637 1.44400 1.44992 1.45635 1.45706 Alpha virt. eigenvalues -- 1.47545 1.48502 1.49764 1.50718 1.51229 Alpha virt. eigenvalues -- 1.51617 1.52312 1.53197 1.54048 1.54660 Alpha virt. eigenvalues -- 1.55485 1.55764 1.56138 1.56643 1.57069 Alpha virt. eigenvalues -- 1.58022 1.59032 1.59220 1.59916 1.61141 Alpha virt. eigenvalues -- 1.61640 1.62053 1.62255 1.63285 1.63915 Alpha virt. eigenvalues -- 1.64786 1.65370 1.65823 1.66364 1.66466 Alpha virt. eigenvalues -- 1.66882 1.67728 1.69359 1.69667 1.70219 Alpha virt. eigenvalues -- 1.70458 1.71618 1.71841 1.73661 1.74868 Alpha virt. eigenvalues -- 1.75191 1.75777 1.76495 1.77761 1.78327 Alpha virt. eigenvalues -- 1.78712 1.78940 1.79807 1.80592 1.80940 Alpha virt. eigenvalues -- 1.81275 1.82527 1.83282 1.84876 1.86487 Alpha virt. eigenvalues -- 1.87793 1.88179 1.88635 1.89192 1.90412 Alpha virt. eigenvalues -- 1.91078 1.92382 1.93203 1.93757 1.95537 Alpha virt. eigenvalues -- 1.96647 1.97888 1.98255 1.99102 2.00253 Alpha virt. eigenvalues -- 2.00796 2.01955 2.02578 2.04985 2.05722 Alpha virt. eigenvalues -- 2.06712 2.07699 2.08326 2.09016 2.10357 Alpha virt. eigenvalues -- 2.11306 2.11837 2.12436 2.14077 2.14661 Alpha virt. eigenvalues -- 2.15167 2.16579 2.17621 2.18431 2.19954 Alpha virt. eigenvalues -- 2.20440 2.21098 2.22583 2.24398 2.24841 Alpha virt. eigenvalues -- 2.26202 2.27114 2.28284 2.28942 2.30483 Alpha virt. eigenvalues -- 2.32009 2.32186 2.34357 2.35189 2.36533 Alpha virt. eigenvalues -- 2.38552 2.41456 2.41801 2.43029 2.43785 Alpha virt. eigenvalues -- 2.44705 2.45093 2.46930 2.48685 2.51266 Alpha virt. eigenvalues -- 2.54614 2.57359 2.60159 2.61753 2.63196 Alpha virt. eigenvalues -- 2.65476 2.66525 2.69346 2.70530 2.71531 Alpha virt. eigenvalues -- 2.76315 2.76863 2.79345 2.82397 2.85856 Alpha virt. eigenvalues -- 2.87461 2.88714 2.92914 2.94480 2.98445 Alpha virt. eigenvalues -- 3.00438 3.01465 3.04116 3.06261 3.09096 Alpha virt. eigenvalues -- 3.12148 3.13416 3.15521 3.17776 3.21873 Alpha virt. eigenvalues -- 3.22687 3.23218 3.24789 3.26070 3.27964 Alpha virt. eigenvalues -- 3.29196 3.32113 3.32740 3.33821 3.35941 Alpha virt. eigenvalues -- 3.36924 3.37886 3.38744 3.39709 3.41955 Alpha virt. eigenvalues -- 3.42185 3.43502 3.44519 3.44897 3.47014 Alpha virt. eigenvalues -- 3.48810 3.49359 3.49621 3.50466 3.51728 Alpha virt. eigenvalues -- 3.53167 3.53835 3.55098 3.55396 3.56801 Alpha virt. eigenvalues -- 3.57429 3.58054 3.59645 3.60658 3.62431 Alpha virt. eigenvalues -- 3.63047 3.65076 3.65385 3.66513 3.67210 Alpha virt. eigenvalues -- 3.67832 3.69111 3.70058 3.70716 3.71115 Alpha virt. eigenvalues -- 3.72807 3.73147 3.74565 3.74756 3.76958 Alpha virt. eigenvalues -- 3.77999 3.79063 3.81665 3.82185 3.83341 Alpha virt. eigenvalues -- 3.84476 3.85003 3.85318 3.87916 3.88676 Alpha virt. eigenvalues -- 3.89562 3.91196 3.93184 3.93644 3.95334 Alpha virt. eigenvalues -- 3.95470 3.96093 3.98007 3.98906 3.99429 Alpha virt. eigenvalues -- 4.00245 4.02390 4.03522 4.05186 4.05436 Alpha virt. eigenvalues -- 4.06191 4.06908 4.08462 4.09455 4.11502 Alpha virt. eigenvalues -- 4.13133 4.14381 4.15335 4.15622 4.16591 Alpha virt. eigenvalues -- 4.18066 4.20122 4.21770 4.23958 4.25118 Alpha virt. eigenvalues -- 4.26450 4.26824 4.28496 4.29439 4.30900 Alpha virt. eigenvalues -- 4.32849 4.34929 4.36153 4.38099 4.39463 Alpha virt. eigenvalues -- 4.40948 4.41941 4.44540 4.46916 4.47193 Alpha virt. eigenvalues -- 4.49665 4.51505 4.52592 4.53652 4.54915 Alpha virt. eigenvalues -- 4.55573 4.56668 4.57976 4.59740 4.60277 Alpha virt. eigenvalues -- 4.60834 4.62322 4.64933 4.65314 4.66852 Alpha virt. eigenvalues -- 4.67822 4.69051 4.69324 4.71495 4.72404 Alpha virt. eigenvalues -- 4.73825 4.76639 4.78740 4.79915 4.80530 Alpha virt. eigenvalues -- 4.82677 4.85448 4.87369 4.88475 4.89743 Alpha virt. eigenvalues -- 4.90989 4.91573 4.93711 4.93867 4.97113 Alpha virt. eigenvalues -- 4.98987 5.00895 5.01402 5.02408 5.03031 Alpha virt. eigenvalues -- 5.05991 5.06093 5.07337 5.08134 5.09375 Alpha virt. eigenvalues -- 5.10433 5.11682 5.14799 5.15758 5.17379 Alpha virt. eigenvalues -- 5.18928 5.21003 5.21979 5.23627 5.25077 Alpha virt. eigenvalues -- 5.25589 5.26889 5.28000 5.30404 5.31207 Alpha virt. eigenvalues -- 5.33009 5.33895 5.37705 5.38485 5.39484 Alpha virt. eigenvalues -- 5.44903 5.45159 5.45784 5.48179 5.48193 Alpha virt. eigenvalues -- 5.51378 5.53305 5.55061 5.57431 5.60029 Alpha virt. eigenvalues -- 5.61337 5.64156 5.65263 5.67934 5.72446 Alpha virt. eigenvalues -- 5.75795 5.78404 5.79575 5.82531 5.83561 Alpha virt. eigenvalues -- 5.87609 5.90129 5.90857 5.92765 5.94063 Alpha virt. eigenvalues -- 5.96810 5.99033 6.01899 6.04565 6.06735 Alpha virt. eigenvalues -- 6.08545 6.12063 6.28719 6.34549 6.35457 Alpha virt. eigenvalues -- 6.37679 6.41783 6.50381 6.54131 6.56978 Alpha virt. eigenvalues -- 6.57689 6.60063 6.61269 6.65182 6.68450 Alpha virt. eigenvalues -- 6.71604 6.72971 6.76010 6.77483 6.83575 Alpha virt. eigenvalues -- 6.94746 7.00873 7.03328 7.06004 7.10777 Alpha virt. eigenvalues -- 7.13623 7.17589 7.26145 7.39304 7.46511 Alpha virt. eigenvalues -- 7.54790 7.61054 7.84296 7.95787 8.02715 Alpha virt. eigenvalues -- 8.45393 14.34015 15.53038 16.81130 17.32216 Alpha virt. eigenvalues -- 17.80567 18.06320 18.37279 19.42822 Beta occ. eigenvalues -- -19.30478 -19.28649 -10.35864 -10.30924 -10.30109 Beta occ. eigenvalues -- -10.29280 -10.28483 -10.27921 -1.20426 -0.97553 Beta occ. eigenvalues -- -0.90555 -0.85419 -0.79585 -0.79455 -0.68276 Beta occ. eigenvalues -- -0.66408 -0.58816 -0.56243 -0.55022 -0.53890 Beta occ. eigenvalues -- -0.51139 -0.50168 -0.49046 -0.47947 -0.46927 Beta occ. eigenvalues -- -0.45912 -0.45078 -0.44412 -0.42489 -0.41305 Beta occ. eigenvalues -- -0.38567 -0.32635 Beta virt. eigenvalues -- -0.03425 0.02926 0.03437 0.03741 0.04302 Beta virt. eigenvalues -- 0.05268 0.05435 0.05662 0.06207 0.06631 Beta virt. eigenvalues -- 0.07633 0.07923 0.08422 0.08584 0.10109 Beta virt. eigenvalues -- 0.10970 0.11362 0.11623 0.12127 0.12526 Beta virt. eigenvalues -- 0.13010 0.13349 0.13633 0.13729 0.14251 Beta virt. eigenvalues -- 0.14573 0.14876 0.14976 0.15623 0.15947 Beta virt. eigenvalues -- 0.16853 0.16998 0.17782 0.17999 0.18533 Beta virt. eigenvalues -- 0.19360 0.20685 0.21114 0.21439 0.21829 Beta virt. eigenvalues -- 0.22404 0.22824 0.23892 0.24107 0.24528 Beta virt. eigenvalues -- 0.24978 0.25625 0.26047 0.26530 0.27079 Beta virt. eigenvalues -- 0.27410 0.27601 0.28300 0.28919 0.29352 Beta virt. eigenvalues -- 0.29869 0.30462 0.30960 0.31877 0.32146 Beta virt. eigenvalues -- 0.32540 0.32980 0.33765 0.34071 0.34699 Beta virt. eigenvalues -- 0.34993 0.35220 0.35877 0.36503 0.37066 Beta virt. eigenvalues -- 0.37229 0.37458 0.38017 0.38365 0.38960 Beta virt. eigenvalues -- 0.39155 0.39506 0.39890 0.40236 0.40904 Beta virt. eigenvalues -- 0.41444 0.41885 0.42188 0.42607 0.42911 Beta virt. eigenvalues -- 0.43171 0.43853 0.43929 0.44380 0.44614 Beta virt. eigenvalues -- 0.45659 0.45912 0.46262 0.47246 0.47508 Beta virt. eigenvalues -- 0.47967 0.48306 0.48984 0.49415 0.49634 Beta virt. eigenvalues -- 0.51022 0.51219 0.51429 0.52277 0.52735 Beta virt. eigenvalues -- 0.53264 0.53568 0.54222 0.54512 0.54883 Beta virt. eigenvalues -- 0.56035 0.56571 0.56788 0.57231 0.57848 Beta virt. eigenvalues -- 0.58180 0.58442 0.59478 0.60450 0.61019 Beta virt. eigenvalues -- 0.61382 0.62369 0.62546 0.62704 0.63591 Beta virt. eigenvalues -- 0.64150 0.64421 0.65535 0.66230 0.66731 Beta virt. eigenvalues -- 0.67532 0.68094 0.69386 0.70937 0.71386 Beta virt. eigenvalues -- 0.71825 0.72903 0.73524 0.73722 0.75103 Beta virt. eigenvalues -- 0.76066 0.77164 0.77539 0.78173 0.78458 Beta virt. eigenvalues -- 0.79136 0.79277 0.80143 0.80664 0.80897 Beta virt. eigenvalues -- 0.81694 0.82006 0.82522 0.83426 0.83907 Beta virt. eigenvalues -- 0.84343 0.85166 0.86257 0.86603 0.87319 Beta virt. eigenvalues -- 0.88215 0.88493 0.88525 0.89250 0.89834 Beta virt. eigenvalues -- 0.90626 0.90802 0.91751 0.92164 0.92495 Beta virt. eigenvalues -- 0.93287 0.94029 0.95163 0.95634 0.95943 Beta virt. eigenvalues -- 0.96391 0.96971 0.97757 0.97959 0.98622 Beta virt. eigenvalues -- 0.99866 1.00159 1.01053 1.02334 1.02920 Beta virt. eigenvalues -- 1.03246 1.03877 1.05377 1.05496 1.06329 Beta virt. eigenvalues -- 1.06602 1.07291 1.07335 1.07616 1.08604 Beta virt. eigenvalues -- 1.09435 1.09613 1.10571 1.11451 1.12632 Beta virt. eigenvalues -- 1.12788 1.13256 1.14099 1.14806 1.15013 Beta virt. eigenvalues -- 1.16063 1.16350 1.17585 1.18671 1.19041 Beta virt. eigenvalues -- 1.19666 1.20249 1.21289 1.21786 1.22150 Beta virt. eigenvalues -- 1.23383 1.23697 1.24513 1.25240 1.26009 Beta virt. eigenvalues -- 1.26734 1.27600 1.28247 1.28691 1.30192 Beta virt. eigenvalues -- 1.30766 1.31647 1.33468 1.33896 1.34500 Beta virt. eigenvalues -- 1.34674 1.35935 1.36537 1.37986 1.38209 Beta virt. eigenvalues -- 1.38662 1.39250 1.39854 1.40573 1.41693 Beta virt. eigenvalues -- 1.42484 1.43692 1.44505 1.45065 1.45685 Beta virt. eigenvalues -- 1.45823 1.47640 1.48750 1.49835 1.50852 Beta virt. eigenvalues -- 1.51329 1.51702 1.52413 1.53307 1.54167 Beta virt. eigenvalues -- 1.54915 1.55543 1.55810 1.56317 1.56752 Beta virt. eigenvalues -- 1.57203 1.58120 1.59190 1.59517 1.60151 Beta virt. eigenvalues -- 1.61235 1.61721 1.62159 1.62353 1.63359 Beta virt. eigenvalues -- 1.64159 1.64906 1.65398 1.65981 1.66567 Beta virt. eigenvalues -- 1.66635 1.66965 1.68021 1.69574 1.70005 Beta virt. eigenvalues -- 1.70328 1.70602 1.71741 1.71995 1.73836 Beta virt. eigenvalues -- 1.74989 1.75389 1.75927 1.76568 1.77929 Beta virt. eigenvalues -- 1.78417 1.78928 1.79118 1.79953 1.80726 Beta virt. eigenvalues -- 1.81117 1.81453 1.82654 1.83572 1.85061 Beta virt. eigenvalues -- 1.86657 1.87951 1.88313 1.88735 1.89439 Beta virt. eigenvalues -- 1.90563 1.91323 1.92473 1.93411 1.93891 Beta virt. eigenvalues -- 1.95801 1.96973 1.98013 1.98504 1.99257 Beta virt. eigenvalues -- 2.00516 2.00951 2.02237 2.02667 2.05215 Beta virt. eigenvalues -- 2.05881 2.07047 2.07820 2.08529 2.09109 Beta virt. eigenvalues -- 2.10490 2.11425 2.12090 2.12561 2.14204 Beta virt. eigenvalues -- 2.14845 2.15307 2.16698 2.17805 2.18658 Beta virt. eigenvalues -- 2.20122 2.20626 2.21275 2.22928 2.24780 Beta virt. eigenvalues -- 2.25066 2.26346 2.27270 2.28379 2.29178 Beta virt. eigenvalues -- 2.30892 2.32251 2.32578 2.34739 2.35294 Beta virt. eigenvalues -- 2.36819 2.38738 2.41667 2.41993 2.43371 Beta virt. eigenvalues -- 2.43969 2.44863 2.45358 2.47334 2.48913 Beta virt. eigenvalues -- 2.51570 2.55005 2.57527 2.60702 2.62157 Beta virt. eigenvalues -- 2.63472 2.65807 2.66936 2.69631 2.70773 Beta virt. eigenvalues -- 2.71730 2.76544 2.77154 2.79882 2.82688 Beta virt. eigenvalues -- 2.86253 2.87941 2.89271 2.93299 2.94827 Beta virt. eigenvalues -- 2.99003 3.00708 3.01826 3.04427 3.06477 Beta virt. eigenvalues -- 3.09341 3.12431 3.13707 3.15741 3.18061 Beta virt. eigenvalues -- 3.22088 3.23066 3.23535 3.24961 3.26407 Beta virt. eigenvalues -- 3.28165 3.29442 3.32363 3.33152 3.34059 Beta virt. eigenvalues -- 3.36214 3.37477 3.38082 3.39049 3.40044 Beta virt. eigenvalues -- 3.42212 3.42450 3.43745 3.44738 3.45168 Beta virt. eigenvalues -- 3.47188 3.49183 3.49616 3.50045 3.50632 Beta virt. eigenvalues -- 3.52130 3.53771 3.54273 3.55309 3.55540 Beta virt. eigenvalues -- 3.56968 3.57606 3.58354 3.59879 3.60939 Beta virt. eigenvalues -- 3.62658 3.63327 3.65264 3.65992 3.66669 Beta virt. eigenvalues -- 3.67343 3.68123 3.69452 3.70315 3.71134 Beta virt. eigenvalues -- 3.71324 3.73035 3.73339 3.74969 3.75098 Beta virt. eigenvalues -- 3.77286 3.78279 3.79470 3.81908 3.82374 Beta virt. eigenvalues -- 3.83702 3.84628 3.85193 3.85768 3.88477 Beta virt. eigenvalues -- 3.88992 3.89806 3.91475 3.93314 3.93845 Beta virt. eigenvalues -- 3.95468 3.95712 3.96280 3.98446 3.99083 Beta virt. eigenvalues -- 3.99682 4.00693 4.03169 4.03895 4.05352 Beta virt. eigenvalues -- 4.05957 4.06622 4.06978 4.08714 4.09649 Beta virt. eigenvalues -- 4.12109 4.13342 4.14739 4.15660 4.16188 Beta virt. eigenvalues -- 4.16869 4.18352 4.20350 4.22039 4.24203 Beta virt. eigenvalues -- 4.25474 4.26804 4.27086 4.28763 4.29818 Beta virt. eigenvalues -- 4.31420 4.33053 4.35193 4.36426 4.38593 Beta virt. eigenvalues -- 4.39671 4.41043 4.42182 4.44692 4.47065 Beta virt. eigenvalues -- 4.47587 4.49960 4.51758 4.52789 4.53834 Beta virt. eigenvalues -- 4.55210 4.55864 4.57068 4.58209 4.59916 Beta virt. eigenvalues -- 4.60432 4.61165 4.62560 4.65087 4.65392 Beta virt. eigenvalues -- 4.67144 4.67939 4.69188 4.69480 4.71764 Beta virt. eigenvalues -- 4.72599 4.74143 4.76901 4.78911 4.80325 Beta virt. eigenvalues -- 4.80789 4.82916 4.85668 4.87565 4.88983 Beta virt. eigenvalues -- 4.89906 4.91219 4.91776 4.93952 4.94349 Beta virt. eigenvalues -- 4.97290 4.99359 5.01163 5.01569 5.02758 Beta virt. eigenvalues -- 5.03185 5.06157 5.06491 5.07561 5.08362 Beta virt. eigenvalues -- 5.09760 5.10583 5.11987 5.15033 5.15893 Beta virt. eigenvalues -- 5.17531 5.19177 5.21178 5.22157 5.23873 Beta virt. eigenvalues -- 5.25439 5.25683 5.27256 5.28206 5.30662 Beta virt. eigenvalues -- 5.31424 5.33198 5.34078 5.37952 5.38664 Beta virt. eigenvalues -- 5.39613 5.45103 5.45318 5.46021 5.48271 Beta virt. eigenvalues -- 5.48714 5.51524 5.53562 5.55336 5.57626 Beta virt. eigenvalues -- 5.60288 5.61649 5.64451 5.65684 5.68440 Beta virt. eigenvalues -- 5.72889 5.76725 5.78928 5.79737 5.82922 Beta virt. eigenvalues -- 5.83759 5.87857 5.90337 5.91181 5.92916 Beta virt. eigenvalues -- 5.94248 5.96984 5.99271 6.01984 6.04780 Beta virt. eigenvalues -- 6.06846 6.08669 6.12456 6.29550 6.34877 Beta virt. eigenvalues -- 6.36164 6.38036 6.42827 6.51141 6.54411 Beta virt. eigenvalues -- 6.57304 6.57881 6.60219 6.61370 6.66004 Beta virt. eigenvalues -- 6.68879 6.72793 6.73523 6.76280 6.78019 Beta virt. eigenvalues -- 6.83904 6.96468 7.01242 7.03764 7.07476 Beta virt. eigenvalues -- 7.12307 7.14441 7.18628 7.28593 7.40542 Beta virt. eigenvalues -- 7.47556 7.56126 7.62715 7.85480 7.97868 Beta virt. eigenvalues -- 8.04071 8.45855 14.35257 15.53245 16.81703 Beta virt. eigenvalues -- 17.32292 17.80595 18.06350 18.37912 19.42887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.078960 0.422001 0.496826 0.434287 -0.779691 -0.000493 2 H 0.422001 0.388860 -0.008350 -0.012420 -0.043121 -0.005019 3 H 0.496826 -0.008350 0.399902 0.007790 -0.108178 -0.045043 4 H 0.434287 -0.012420 0.007790 0.371564 -0.052620 0.007364 5 C -0.779691 -0.043121 -0.108178 -0.052620 6.466217 -0.479174 6 C -0.000493 -0.005019 -0.045043 0.007364 -0.479174 6.458325 7 H 0.015175 -0.010902 0.007618 0.001567 0.088721 0.157733 8 H -0.092801 -0.001565 -0.028940 -0.001123 -0.146331 0.599499 9 C -0.059579 0.008801 -0.001555 -0.004780 0.179480 -0.017460 10 H 0.002723 0.000615 0.000044 -0.000329 -0.025277 0.052909 11 H -0.003517 0.000004 0.000621 -0.000091 0.011298 -0.089900 12 C -0.004152 0.000057 -0.002007 0.000227 -0.033898 0.006157 13 H 0.000245 0.000026 -0.000098 -0.000017 -0.004077 0.004580 14 H 0.000595 0.000049 -0.000295 0.000026 -0.009950 0.002385 15 H -0.000133 -0.000154 0.000231 0.000184 0.012620 -0.023330 16 C -0.106283 -0.015356 0.006136 -0.026795 -0.516229 0.008721 17 H 0.028191 0.000167 0.003132 -0.000096 -0.121547 -0.024601 18 H -0.020089 0.001359 -0.001768 -0.004269 0.057765 0.000305 19 H -0.037509 -0.001290 -0.003463 -0.009079 -0.059264 0.022046 20 O 0.048417 -0.003083 0.019422 0.009824 -0.608050 0.169818 21 O -0.001042 0.001599 -0.003802 -0.002583 -0.061291 0.112775 7 8 9 10 11 12 1 C 0.015175 -0.092801 -0.059579 0.002723 -0.003517 -0.004152 2 H -0.010902 -0.001565 0.008801 0.000615 0.000004 0.000057 3 H 0.007618 -0.028940 -0.001555 0.000044 0.000621 -0.002007 4 H 0.001567 -0.001123 -0.004780 -0.000329 -0.000091 0.000227 5 C 0.088721 -0.146331 0.179480 -0.025277 0.011298 -0.033898 6 C 0.157733 0.599499 -0.017460 0.052909 -0.089900 0.006157 7 H 0.475717 -0.081036 -0.009923 -0.001124 -0.019983 0.014845 8 H -0.081036 0.561652 -0.126868 0.005944 0.014282 -0.006939 9 C -0.009923 -0.126868 6.220506 0.058013 0.371473 -0.139003 10 H -0.001124 0.005944 0.058013 0.375599 -0.024638 -0.001362 11 H -0.019983 0.014282 0.371473 -0.024638 0.531974 -0.112705 12 C 0.014845 -0.006939 -0.139003 -0.001362 -0.112705 6.048268 13 H -0.000027 0.001774 -0.031546 -0.000377 -0.003935 0.412381 14 H -0.000062 0.000065 -0.052563 -0.000722 -0.022194 0.475725 15 H 0.001773 -0.007311 0.004463 -0.005943 0.004692 0.372496 16 C 0.020581 0.030728 -0.055315 -0.003386 0.010929 -0.003173 17 H 0.002667 -0.001584 0.001140 -0.003985 0.000652 -0.002123 18 H -0.013660 0.004038 0.008977 0.000510 -0.001315 0.000310 19 H 0.002119 0.002273 -0.001727 -0.000162 -0.000479 -0.000032 20 O -0.013253 0.022418 0.071998 0.047311 0.014144 0.001972 21 O -0.001557 0.013119 -0.254007 0.072634 -0.046597 -0.003834 13 14 15 16 17 18 1 C 0.000245 0.000595 -0.000133 -0.106283 0.028191 -0.020089 2 H 0.000026 0.000049 -0.000154 -0.015356 0.000167 0.001359 3 H -0.000098 -0.000295 0.000231 0.006136 0.003132 -0.001768 4 H -0.000017 0.000026 0.000184 -0.026795 -0.000096 -0.004269 5 C -0.004077 -0.009950 0.012620 -0.516229 -0.121547 0.057765 6 C 0.004580 0.002385 -0.023330 0.008721 -0.024601 0.000305 7 H -0.000027 -0.000062 0.001773 0.020581 0.002667 -0.013660 8 H 0.001774 0.000065 -0.007311 0.030728 -0.001584 0.004038 9 C -0.031546 -0.052563 0.004463 -0.055315 0.001140 0.008977 10 H -0.000377 -0.000722 -0.005943 -0.003386 -0.003985 0.000510 11 H -0.003935 -0.022194 0.004692 0.010929 0.000652 -0.001315 12 C 0.412381 0.475725 0.372496 -0.003173 -0.002123 0.000310 13 H 0.341394 0.007417 0.002389 -0.000031 -0.000119 -0.000111 14 H 0.007417 0.383372 -0.002114 0.000633 0.000034 0.000027 15 H 0.002389 -0.002114 0.351759 -0.001321 -0.000570 -0.000069 16 C -0.000031 0.000633 -0.001321 6.616073 0.459470 0.346198 17 H -0.000119 0.000034 -0.000570 0.459470 0.366517 -0.012530 18 H -0.000111 0.000027 -0.000069 0.346198 -0.012530 0.370333 19 H 0.000064 -0.000023 -0.000130 0.464774 0.000460 0.008749 20 O 0.000013 0.001501 -0.000377 0.108984 0.012078 -0.010466 21 O 0.000296 0.000142 -0.003527 -0.016690 0.005697 -0.001303 19 20 21 1 C -0.037509 0.048417 -0.001042 2 H -0.001290 -0.003083 0.001599 3 H -0.003463 0.019422 -0.003802 4 H -0.009079 0.009824 -0.002583 5 C -0.059264 -0.608050 -0.061291 6 C 0.022046 0.169818 0.112775 7 H 0.002119 -0.013253 -0.001557 8 H 0.002273 0.022418 0.013119 9 C -0.001727 0.071998 -0.254007 10 H -0.000162 0.047311 0.072634 11 H -0.000479 0.014144 -0.046597 12 C -0.000032 0.001972 -0.003834 13 H 0.000064 0.000013 0.000296 14 H -0.000023 0.001501 0.000142 15 H -0.000130 -0.000377 -0.003527 16 C 0.464774 0.108984 -0.016690 17 H 0.000460 0.012078 0.005697 18 H 0.008749 -0.010466 -0.001303 19 H 0.367143 -0.008308 0.006790 20 O -0.008308 8.964248 -0.236097 21 O 0.006790 -0.236097 8.997221 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.020466 -0.004567 0.000704 0.005100 -0.030954 0.009621 2 H -0.004567 0.000316 0.000809 -0.001723 0.008422 -0.003531 3 H 0.000704 0.000809 0.000334 -0.000870 -0.002577 0.001475 4 H 0.005100 -0.001723 -0.000870 0.003549 -0.011305 0.003474 5 C -0.030954 0.008422 -0.002577 -0.011305 0.101178 -0.018822 6 C 0.009621 -0.003531 0.001475 0.003474 -0.018822 -0.001492 7 H -0.000273 0.000441 -0.000468 -0.000046 0.001496 0.019793 8 H 0.000703 -0.000704 0.000156 0.000559 -0.012586 0.007672 9 C -0.011870 0.001122 -0.000842 -0.001803 0.038559 -0.085349 10 H 0.001174 -0.000246 -0.000077 0.000247 -0.007284 0.006950 11 H -0.002015 0.000149 -0.000084 -0.000210 0.002882 -0.003486 12 C -0.000176 0.000052 0.000209 -0.000034 0.002422 0.005952 13 H -0.000106 0.000002 0.000019 -0.000015 0.000253 0.001870 14 H 0.000187 -0.000005 0.000018 0.000017 0.000292 -0.000129 15 H -0.000212 0.000040 -0.000040 -0.000045 0.000444 0.000855 16 C 0.000915 -0.000189 -0.000161 0.000077 -0.005209 0.014915 17 H 0.000039 -0.000031 0.000082 0.000077 -0.000002 -0.001939 18 H -0.000006 -0.000160 0.000097 -0.000038 -0.001248 -0.000644 19 H -0.001052 0.000106 -0.000074 -0.000469 0.003060 -0.000022 20 O 0.003636 -0.000539 -0.000084 0.002890 -0.010791 -0.009226 21 O 0.007618 -0.000498 0.000465 0.000667 -0.009470 0.029959 7 8 9 10 11 12 1 C -0.000273 0.000703 -0.011870 0.001174 -0.002015 -0.000176 2 H 0.000441 -0.000704 0.001122 -0.000246 0.000149 0.000052 3 H -0.000468 0.000156 -0.000842 -0.000077 -0.000084 0.000209 4 H -0.000046 0.000559 -0.001803 0.000247 -0.000210 -0.000034 5 C 0.001496 -0.012586 0.038559 -0.007284 0.002882 0.002422 6 C 0.019793 0.007672 -0.085349 0.006950 -0.003486 0.005952 7 H 0.013278 0.000151 -0.004602 0.000832 0.001570 -0.000062 8 H 0.000151 0.002858 -0.005592 -0.000322 -0.001478 -0.000541 9 C -0.004602 -0.005592 0.841615 -0.022459 0.035792 -0.003050 10 H 0.000832 -0.000322 -0.022459 -0.085929 -0.003672 0.002230 11 H 0.001570 -0.001478 0.035792 -0.003672 -0.028863 0.011265 12 C -0.000062 -0.000541 -0.003050 0.002230 0.011265 -0.020890 13 H -0.000167 0.000486 -0.009291 -0.000571 0.001626 0.014874 14 H 0.000142 0.000104 0.000086 0.002410 -0.000893 -0.003688 15 H 0.000143 -0.000481 -0.001713 0.001034 -0.000410 -0.000163 16 C -0.001483 0.001436 -0.018878 0.001090 -0.001852 0.000277 17 H -0.000143 -0.000061 0.005059 -0.001446 0.000346 0.000036 18 H -0.000268 0.000076 -0.000366 0.000294 0.000134 0.000001 19 H -0.000011 0.000048 0.000838 -0.000393 0.000042 0.000098 20 O 0.000029 -0.000765 0.038051 -0.006503 0.002122 0.000048 21 O 0.000513 0.005432 -0.159419 -0.007888 -0.010230 -0.002832 13 14 15 16 17 18 1 C -0.000106 0.000187 -0.000212 0.000915 0.000039 -0.000006 2 H 0.000002 -0.000005 0.000040 -0.000189 -0.000031 -0.000160 3 H 0.000019 0.000018 -0.000040 -0.000161 0.000082 0.000097 4 H -0.000015 0.000017 -0.000045 0.000077 0.000077 -0.000038 5 C 0.000253 0.000292 0.000444 -0.005209 -0.000002 -0.001248 6 C 0.001870 -0.000129 0.000855 0.014915 -0.001939 -0.000644 7 H -0.000167 0.000142 0.000143 -0.001483 -0.000143 -0.000268 8 H 0.000486 0.000104 -0.000481 0.001436 -0.000061 0.000076 9 C -0.009291 0.000086 -0.001713 -0.018878 0.005059 -0.000366 10 H -0.000571 0.002410 0.001034 0.001090 -0.001446 0.000294 11 H 0.001626 -0.000893 -0.000410 -0.001852 0.000346 0.000134 12 C 0.014874 -0.003688 -0.000163 0.000277 0.000036 0.000001 13 H 0.017520 -0.001320 0.000021 -0.000076 -0.000065 0.000002 14 H -0.001320 0.003776 0.001177 0.000192 0.000101 -0.000012 15 H 0.000021 0.001177 0.005660 -0.000067 0.000017 0.000008 16 C -0.000076 0.000192 -0.000067 -0.001123 -0.000732 0.001259 17 H -0.000065 0.000101 0.000017 -0.000732 0.002930 -0.000299 18 H 0.000002 -0.000012 0.000008 0.001259 -0.000299 -0.000097 19 H 0.000012 -0.000012 0.000006 -0.000825 -0.000620 0.000160 20 O -0.000110 -0.000436 -0.000311 -0.005038 0.000859 -0.000160 21 O 0.000387 0.001436 0.000128 0.009983 -0.003322 0.000440 19 20 21 1 C -0.001052 0.003636 0.007618 2 H 0.000106 -0.000539 -0.000498 3 H -0.000074 -0.000084 0.000465 4 H -0.000469 0.002890 0.000667 5 C 0.003060 -0.010791 -0.009470 6 C -0.000022 -0.009226 0.029959 7 H -0.000011 0.000029 0.000513 8 H 0.000048 -0.000765 0.005432 9 C 0.000838 0.038051 -0.159419 10 H -0.000393 -0.006503 -0.007888 11 H 0.000042 0.002122 -0.010230 12 C 0.000098 0.000048 -0.002832 13 H 0.000012 -0.000110 0.000387 14 H -0.000012 -0.000436 0.001436 15 H 0.000006 -0.000311 0.000128 16 C -0.000825 -0.005038 0.009983 17 H -0.000620 0.000859 -0.003322 18 H 0.000160 -0.000160 0.000440 19 H 0.000490 -0.001429 0.000112 20 O -0.001429 0.072804 -0.035131 21 O 0.000112 -0.035131 0.516028 Mulliken charges and spin densities: 1 2 1 C -1.422129 -0.001067 2 H 0.277721 -0.000733 3 H 0.261779 -0.000910 4 H 0.281369 0.000096 5 C 2.232595 0.048761 6 C -0.917597 -0.022103 7 H 0.363011 0.030864 8 H 0.238707 -0.002848 9 C -0.170525 0.635888 10 H 0.451003 -0.120527 11 H 0.365288 0.002734 12 C -1.023208 0.006029 13 H 0.269761 0.025351 14 H 0.215952 0.003442 15 H 0.294371 0.006091 16 C -1.328647 -0.005489 17 H 0.286948 0.000886 18 H 0.267009 -0.000827 19 H 0.247051 0.000066 20 O -0.612516 0.049916 21 O -0.577942 0.344378 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.601261 -0.002614 5 C 2.232595 0.048761 6 C -0.315879 0.005913 9 C 0.194763 0.638622 12 C -0.243124 0.040913 16 C -0.527640 -0.005364 20 O -0.612516 0.049916 21 O -0.126938 0.223851 APT charges: 1 1 C -2.720827 2 H 0.664842 3 H 0.535675 4 H 0.759498 5 C 1.708967 6 C -1.425145 7 H 0.681059 8 H 0.541451 9 C -0.073595 10 H 0.467506 11 H 0.621832 12 C -2.475466 13 H 0.752851 14 H 0.789442 15 H 0.477002 16 C -2.140121 17 H 0.400065 18 H 0.665895 19 H 0.754630 20 O -0.416770 21 O -0.568792 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.760812 5 C 1.708967 6 C -0.202635 9 C 0.548237 12 C -0.456171 16 C -0.319531 20 O -0.416770 21 O -0.101285 Electronic spatial extent (au): = 1112.5297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7037 Y= -2.9952 Z= 1.5920 Tot= 3.4642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4441 YY= -54.9715 ZZ= -51.5654 XY= -0.8577 XZ= 0.2066 YZ= 2.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5496 YY= -3.9778 ZZ= -0.5718 XY= -0.8577 XZ= 0.2066 YZ= 2.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1627 YYY= -1.0656 ZZZ= -3.0306 XYY= 0.5600 XXY= 4.0395 XXZ= -0.7159 XZZ= -0.9801 YZZ= -0.0103 YYZ= 2.3853 XYZ= -0.1724 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -880.5435 YYYY= -353.3915 ZZZZ= -246.8292 XXXY= 1.1027 XXXZ= -6.4066 YYYX= 0.9896 YYYZ= -3.7790 ZZZX= -2.7539 ZZZY= -0.6402 XXYY= -202.5396 XXZZ= -193.4123 YYZZ= -97.1713 XXYZ= -0.3139 YYXZ= -0.5859 ZZXY= -2.0330 N-N= 4.182462980643D+02 E-N=-1.738623542084D+03 KE= 3.841460728939D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.419 2.556 99.243 -5.768 -2.457 88.682 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00184 -2.06356 -0.73633 -0.68833 2 H(1) -0.00019 -0.84511 -0.30156 -0.28190 3 H(1) 0.00002 0.10306 0.03677 0.03438 4 H(1) 0.00005 0.20596 0.07349 0.06870 5 C(13) 0.00340 3.82673 1.36547 1.27646 6 C(13) -0.00411 -4.61923 -1.64825 -1.54081 7 H(1) 0.01831 81.82208 29.19615 27.29291 8 H(1) 0.00014 0.64305 0.22945 0.21450 9 C(13) 0.07765 87.29595 31.14936 29.11879 10 H(1) -0.02380 -106.38130 -37.95949 -35.48498 11 H(1) -0.00452 -20.20204 -7.20859 -6.73867 12 C(13) -0.00895 -10.06007 -3.58968 -3.35568 13 H(1) 0.01957 87.48741 31.21768 29.18266 14 H(1) 0.00241 10.78829 3.84953 3.59859 15 H(1) 0.00424 18.96918 6.76867 6.32744 16 C(13) -0.00106 -1.19414 -0.42610 -0.39832 17 H(1) -0.00005 -0.21386 -0.07631 -0.07134 18 H(1) -0.00008 -0.36974 -0.13193 -0.12333 19 H(1) 0.00031 1.40050 0.49973 0.46716 20 O(17) 0.01504 -9.11494 -3.25244 -3.04042 21 O(17) 0.03093 -18.75111 -6.69086 -6.25470 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001574 0.000984 -0.002558 2 Atom 0.001760 0.000300 -0.002060 3 Atom 0.000431 0.000393 -0.000824 4 Atom 0.002757 -0.000868 -0.001889 5 Atom 0.020403 0.006275 -0.026678 6 Atom -0.010570 0.027901 -0.017330 7 Atom -0.001932 0.003808 -0.001876 8 Atom -0.004303 0.005342 -0.001039 9 Atom -0.298370 0.485250 -0.186880 10 Atom 0.004273 0.074450 -0.078722 11 Atom -0.042617 -0.003766 0.046383 12 Atom 0.012014 0.001094 -0.013108 13 Atom 0.003279 0.002087 -0.005366 14 Atom 0.013226 -0.006272 -0.006953 15 Atom -0.000585 -0.004871 0.005456 16 Atom 0.002159 -0.003442 0.001283 17 Atom 0.000817 -0.004142 0.003326 18 Atom 0.001728 -0.001599 -0.000129 19 Atom 0.003454 -0.002479 -0.000975 20 Atom 0.199240 -0.028093 -0.171146 21 Atom 0.345297 0.369886 -0.715183 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003054 -0.001342 0.000397 2 Atom -0.002410 -0.000669 0.000110 3 Atom -0.002215 -0.002415 0.001738 4 Atom -0.001992 -0.001061 0.000157 5 Atom 0.029557 -0.014855 -0.012998 6 Atom -0.000415 -0.003163 -0.008598 7 Atom -0.007082 0.002056 -0.003728 8 Atom -0.004034 -0.004011 0.006565 9 Atom 0.260390 -0.123028 -0.402330 10 Atom 0.137715 -0.063020 -0.079612 11 Atom 0.009505 -0.010111 0.012715 12 Atom 0.020532 0.004873 0.000762 13 Atom 0.007060 0.002532 -0.000989 14 Atom -0.002139 0.002320 -0.001151 15 Atom 0.003750 0.009293 0.004179 16 Atom -0.000442 0.005844 -0.000601 17 Atom 0.001534 0.006589 -0.000487 18 Atom -0.000934 0.003184 -0.001306 19 Atom 0.000038 0.003102 -0.000439 20 Atom 0.245533 0.002975 -0.044384 21 Atom 1.165919 -0.334389 -0.318196 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0031 -0.411 -0.147 -0.137 0.3986 0.2133 0.8920 1 C(13) Bbb -0.0015 -0.203 -0.072 -0.068 0.5418 0.7300 -0.4167 Bcc 0.0046 0.613 0.219 0.205 0.7400 -0.6493 -0.1754 Baa -0.0022 -1.200 -0.428 -0.400 0.3009 0.2446 0.9218 2 H(1) Bbb -0.0014 -0.727 -0.259 -0.243 0.5153 0.7716 -0.3730 Bcc 0.0036 1.927 0.688 0.643 0.8024 -0.5872 -0.1061 Baa -0.0027 -1.436 -0.513 -0.479 0.6058 -0.0132 0.7955 3 H(1) Bbb -0.0016 -0.867 -0.309 -0.289 0.4703 0.8124 -0.3446 Bcc 0.0043 2.304 0.822 0.768 0.6418 -0.5829 -0.4984 Baa -0.0022 -1.194 -0.426 -0.398 0.3389 0.3951 0.8538 4 H(1) Bbb -0.0016 -0.847 -0.302 -0.283 0.2622 0.8319 -0.4891 Bcc 0.0038 2.041 0.728 0.681 0.9035 -0.3896 -0.1784 Baa -0.0319 -4.279 -1.527 -1.427 0.1573 0.2071 0.9656 5 C(13) Bbb -0.0170 -2.280 -0.813 -0.760 -0.6340 0.7708 -0.0621 Bcc 0.0489 6.558 2.340 2.188 0.7572 0.6024 -0.2525 Baa -0.0200 -2.682 -0.957 -0.895 0.3205 0.1701 0.9319 6 C(13) Bbb -0.0095 -1.274 -0.455 -0.425 0.9472 -0.0618 -0.3145 Bcc 0.0295 3.956 1.412 1.320 0.0041 0.9835 -0.1809 Baa -0.0067 -3.597 -1.284 -1.200 0.8090 0.5790 0.1018 7 H(1) Bbb -0.0033 -1.783 -0.636 -0.595 -0.2736 0.2175 0.9369 Bcc 0.0101 5.380 1.920 1.795 -0.5203 0.7858 -0.3344 Baa -0.0070 -3.745 -1.336 -1.249 0.7989 -0.0572 0.5987 8 H(1) Bbb -0.0044 -2.348 -0.838 -0.783 0.4999 0.6167 -0.6081 Bcc 0.0114 6.093 2.174 2.032 -0.3344 0.7851 0.5214 Baa -0.3777 -50.690 -18.087 -16.908 0.8943 -0.0633 0.4430 9 C(13) Bbb -0.3746 -50.267 -17.937 -16.767 -0.3611 0.4827 0.7979 Bcc 0.7523 100.957 36.024 33.676 0.2643 0.8735 -0.4088 Baa -0.1137 -60.675 -21.650 -20.239 0.2605 0.2082 0.9427 10 H(1) Bbb -0.1027 -54.789 -19.550 -18.276 0.7711 -0.6325 -0.0734 Bcc 0.2164 115.464 41.201 38.515 0.5810 0.7461 -0.3253 Baa -0.0466 -24.864 -8.872 -8.294 0.9573 -0.2536 0.1388 11 H(1) Bbb -0.0035 -1.849 -0.660 -0.617 0.2766 0.9431 -0.1845 Bcc 0.0501 26.713 9.532 8.910 -0.0841 0.2150 0.9730 Baa -0.0165 -2.221 -0.792 -0.741 -0.5264 0.5861 0.6159 12 C(13) Bbb -0.0117 -1.571 -0.561 -0.524 0.3094 -0.5427 0.7808 Bcc 0.0283 3.791 1.353 1.265 0.7919 0.6016 0.1044 Baa -0.0074 -3.960 -1.413 -1.321 -0.4645 0.4256 0.7766 13 H(1) Bbb -0.0024 -1.303 -0.465 -0.435 0.4817 -0.6144 0.6249 Bcc 0.0099 5.263 1.878 1.756 0.7431 0.6643 0.0804 Baa -0.0078 -4.179 -1.491 -1.394 -0.0338 0.5627 0.8259 14 H(1) Bbb -0.0059 -3.154 -1.125 -1.052 0.1584 0.8190 -0.5515 Bcc 0.0137 7.333 2.617 2.446 0.9868 -0.1122 0.1169 Baa -0.0076 -4.066 -1.451 -1.356 0.7931 -0.4376 -0.4238 15 H(1) Bbb -0.0063 -3.336 -1.190 -1.113 0.2161 0.8526 -0.4758 Bcc 0.0139 7.402 2.641 2.469 0.5695 0.2858 0.7707 Baa -0.0042 -0.559 -0.200 -0.187 -0.6570 0.2014 0.7265 16 C(13) Bbb -0.0035 -0.465 -0.166 -0.155 0.1848 0.9773 -0.1038 Bcc 0.0076 1.024 0.365 0.342 0.7309 -0.0661 0.6793 Baa -0.0059 -3.155 -1.126 -1.052 -0.6023 0.6497 0.4638 17 H(1) Bbb -0.0029 -1.544 -0.551 -0.515 0.4759 0.7588 -0.4447 Bcc 0.0088 4.699 1.677 1.567 0.6409 0.0471 0.7662 Baa -0.0028 -1.490 -0.532 -0.497 -0.4320 0.4904 0.7569 18 H(1) Bbb -0.0017 -0.913 -0.326 -0.304 0.4770 0.8365 -0.2697 Bcc 0.0045 2.402 0.857 0.801 0.7654 -0.2445 0.5952 Baa -0.0029 -1.567 -0.559 -0.523 -0.3284 0.6674 0.6684 19 H(1) Bbb -0.0021 -1.129 -0.403 -0.377 0.3209 0.7444 -0.5856 Bcc 0.0051 2.697 0.962 0.899 0.8883 -0.0222 0.4586 Baa -0.2180 15.775 5.629 5.262 -0.3906 0.6559 0.6460 20 O(17) Bbb -0.1390 10.058 3.589 3.355 0.3758 -0.5269 0.7623 Bcc 0.3570 -25.833 -9.218 -8.617 0.8404 0.5405 -0.0407 Baa -0.8211 59.415 21.201 19.819 0.6121 -0.4203 0.6698 21 O(17) Bbb -0.7938 57.440 20.496 19.160 -0.3849 0.5816 0.7167 Bcc 1.6149 -116.856 -41.697 -38.979 0.6908 0.6965 -0.1942 --------------------------------------------------------------------------------- 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 -0.000882520 0.000105664 0.000883163 2 1 -0.001074686 0.003333710 -0.001554182 3 1 0.000588291 0.001217625 0.003609680 4 1 -0.003567078 -0.001474633 0.000698837 5 6 -0.002738072 0.004729581 -0.004169123 6 6 0.001087040 0.000818030 0.000022507 7 1 -0.000746543 0.003356474 -0.002493127 8 1 0.000694417 0.002100400 0.002991648 9 6 0.000029056 -0.004865444 0.001200587 10 1 0.009731991 0.007596728 -0.003365234 11 1 0.000707982 -0.000450679 -0.004116965 12 6 0.000035109 0.000036845 -0.000225277 13 1 0.002433585 0.003950798 -0.000899735 14 1 0.003329793 -0.002653563 -0.000685849 15 1 0.000311425 0.000318989 0.004086181 16 6 -0.000232499 -0.000721395 -0.000793459 17 1 0.001647407 -0.002055034 -0.002142291 18 1 -0.001123076 0.002512932 -0.002707411 19 1 -0.003189486 -0.002265939 0.000003129 20 8 -0.007808365 0.002694311 0.012279231 21 8 0.000766229 -0.018285401 -0.002622309 ------------------------------------------------------------------- Cartesian Forces: Max 0.018285401 RMS 0.003975437 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016118265 RMS 0.003213784 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 --- -0.20062 0.00137 0.00243 0.00253 0.00282 Eigenvalues --- 0.01200 0.02402 0.02912 0.03690 0.03982 Eigenvalues --- 0.04331 0.04423 0.04465 0.04513 0.04622 Eigenvalues --- 0.05594 0.05676 0.07152 0.07478 0.07546 Eigenvalues --- 0.09719 0.10463 0.11525 0.11864 0.12020 Eigenvalues --- 0.12349 0.13426 0.13969 0.14322 0.14649 Eigenvalues --- 0.14725 0.15183 0.18105 0.19524 0.21682 Eigenvalues --- 0.22595 0.23029 0.25564 0.27566 0.28421 Eigenvalues --- 0.30036 0.31089 0.31478 0.31694 0.32747 Eigenvalues --- 0.32887 0.32945 0.33131 0.33147 0.33208 Eigenvalues --- 0.33364 0.33562 0.33739 0.34175 0.47660 Eigenvalues --- 0.65258 1.19543 Eigenvectors required to have negative eigenvalues: R13 R20 A15 A11 A34 1 0.93254 -0.15471 -0.12642 -0.08988 -0.08529 A17 D36 D31 D33 D29 1 0.06765 0.06070 -0.05848 -0.05792 -0.05594 RFO step: Lambda0=4.257401883D-04 Lambda=-2.91018481D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02622964 RMS(Int)= 0.00014820 Iteration 2 RMS(Cart)= 0.00019286 RMS(Int)= 0.00001649 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07065 -0.00379 0.00000 -0.01155 -0.01155 2.05910 R2 2.06956 -0.00380 0.00000 -0.01092 -0.01092 2.05864 R3 2.06924 -0.00387 0.00000 -0.01099 -0.01099 2.05825 R4 2.89042 -0.00687 0.00000 -0.02084 -0.02084 2.86957 R5 2.95036 -0.00810 0.00000 -0.02332 -0.02332 2.92704 R6 2.89467 -0.00679 0.00000 -0.01779 -0.01779 2.87688 R7 2.73801 -0.01048 0.00000 -0.03254 -0.03254 2.70546 R8 2.08216 -0.00420 0.00000 -0.01366 -0.01366 2.06850 R9 2.07278 -0.00369 0.00000 -0.01062 -0.01062 2.06217 R10 2.86335 -0.00763 0.00000 -0.01963 -0.01963 2.84372 R11 2.06828 -0.00415 0.00000 -0.01111 -0.01111 2.05716 R12 2.85243 -0.00667 0.00000 -0.01462 -0.01462 2.83780 R13 2.20721 -0.01279 0.00000 0.02958 0.02958 2.23680 R14 2.08455 -0.00464 0.00000 -0.01481 -0.01481 2.06974 R15 2.07049 -0.00428 0.00000 -0.01266 -0.01266 2.05783 R16 2.07271 -0.00404 0.00000 -0.01171 -0.01171 2.06100 R17 2.06410 -0.00329 0.00000 -0.00986 -0.00986 2.05423 R18 2.07189 -0.00381 0.00000 -0.01169 -0.01169 2.06020 R19 2.06968 -0.00387 0.00000 -0.01108 -0.01108 2.05860 R20 2.68720 -0.01612 0.00000 -0.06987 -0.06987 2.61732 A1 1.89336 0.00061 0.00000 0.00238 0.00237 1.89573 A2 1.89194 0.00062 0.00000 0.00270 0.00270 1.89464 A3 1.92139 -0.00055 0.00000 -0.00311 -0.00312 1.91827 A4 1.89314 0.00073 0.00000 0.00343 0.00343 1.89657 A5 1.93349 -0.00066 0.00000 -0.00347 -0.00348 1.93001 A6 1.92950 -0.00068 0.00000 -0.00163 -0.00164 1.92786 A7 1.93497 -0.00024 0.00000 -0.00097 -0.00100 1.93397 A8 1.94330 0.00050 0.00000 -0.00092 -0.00097 1.94233 A9 1.80692 0.00002 0.00000 0.01063 0.01062 1.81754 A10 1.96955 -0.00065 0.00000 -0.00917 -0.00918 1.96037 A11 1.85442 0.00047 0.00000 -0.00227 -0.00226 1.85216 A12 1.94612 -0.00005 0.00000 0.00440 0.00437 1.95049 A13 1.88250 0.00094 0.00000 0.00232 0.00232 1.88482 A14 1.87834 0.00037 0.00000 0.00075 0.00074 1.87908 A15 1.98790 -0.00236 0.00000 -0.01474 -0.01476 1.97314 A16 1.87333 0.00000 0.00000 0.00479 0.00477 1.87810 A17 1.92817 0.00021 0.00000 0.00429 0.00427 1.93245 A18 1.90956 0.00095 0.00000 0.00355 0.00352 1.91308 A19 2.00137 0.00018 0.00000 -0.00443 -0.00448 1.99689 A20 2.06381 -0.00076 0.00000 -0.00779 -0.00785 2.05596 A21 1.99731 0.00074 0.00000 0.00004 -0.00004 1.99727 A22 1.93460 -0.00099 0.00000 -0.00296 -0.00297 1.93163 A23 1.94978 -0.00035 0.00000 -0.00104 -0.00104 1.94874 A24 1.94349 -0.00078 0.00000 -0.00736 -0.00738 1.93611 A25 1.87200 0.00080 0.00000 0.00590 0.00590 1.87790 A26 1.87023 0.00081 0.00000 0.00421 0.00420 1.87443 A27 1.89032 0.00065 0.00000 0.00203 0.00202 1.89234 A28 1.95508 -0.00095 0.00000 -0.00289 -0.00290 1.95218 A29 1.91800 -0.00063 0.00000 -0.00559 -0.00560 1.91240 A30 1.91750 -0.00046 0.00000 -0.00018 -0.00018 1.91732 A31 1.89548 0.00075 0.00000 0.00235 0.00234 1.89782 A32 1.88355 0.00077 0.00000 0.00393 0.00393 1.88748 A33 1.89286 0.00061 0.00000 0.00276 0.00276 1.89561 A34 1.91507 -0.00232 0.00000 0.00417 0.00417 1.91924 A35 1.75561 -0.00073 0.00000 0.00797 0.00797 1.76358 D1 -1.05401 0.00037 0.00000 0.00721 0.00721 -1.04679 D2 1.15413 -0.00029 0.00000 -0.00632 -0.00633 1.14780 D3 -3.03604 -0.00008 0.00000 0.00470 0.00470 -3.03133 D4 1.04015 0.00035 0.00000 0.00593 0.00594 1.04609 D5 -3.03491 -0.00031 0.00000 -0.00760 -0.00760 -3.04251 D6 -0.94188 -0.00010 0.00000 0.00343 0.00343 -0.93845 D7 3.13933 0.00038 0.00000 0.00688 0.00689 -3.13696 D8 -0.93572 -0.00027 0.00000 -0.00664 -0.00665 -0.94237 D9 1.15731 -0.00007 0.00000 0.00438 0.00438 1.16168 D10 1.27295 0.00022 0.00000 -0.00810 -0.00810 1.26485 D11 -0.74320 -0.00044 0.00000 -0.01524 -0.01523 -0.75843 D12 -2.86333 -0.00040 0.00000 -0.01079 -0.01079 -2.87412 D13 -0.92057 0.00024 0.00000 0.00097 0.00096 -0.91961 D14 -2.93672 -0.00042 0.00000 -0.00617 -0.00616 -2.94289 D15 1.22633 -0.00038 0.00000 -0.00172 -0.00173 1.22461 D16 -3.05841 0.00038 0.00000 0.00266 0.00265 -3.05576 D17 1.20862 -0.00028 0.00000 -0.00448 -0.00448 1.20414 D18 -0.91151 -0.00024 0.00000 -0.00003 -0.00004 -0.91155 D19 3.12573 0.00031 0.00000 0.01562 0.01561 3.14134 D20 -1.04883 0.00020 0.00000 0.01285 0.01284 -1.03599 D21 1.03250 0.00027 0.00000 0.01268 0.01267 1.04518 D22 -0.96844 -0.00012 0.00000 0.00645 0.00646 -0.96198 D23 1.14019 -0.00023 0.00000 0.00368 0.00369 1.14388 D24 -3.06167 -0.00016 0.00000 0.00351 0.00352 -3.05814 D25 1.11718 0.00000 0.00000 0.00031 0.00030 1.11748 D26 -3.05738 -0.00011 0.00000 -0.00247 -0.00247 -3.05985 D27 -0.97605 -0.00003 0.00000 -0.00264 -0.00264 -0.97869 D28 -3.07132 -0.00004 0.00000 0.01087 0.01085 -3.06047 D29 1.17238 0.00003 0.00000 0.00814 0.00814 1.18052 D30 -0.98022 0.00055 0.00000 0.01829 0.01832 -0.96190 D31 -1.40170 0.00010 0.00000 -0.02598 -0.02597 -1.42767 D32 2.44185 -0.00042 0.00000 -0.00948 -0.00950 2.43236 D33 0.72008 -0.00018 0.00000 -0.03022 -0.03021 0.68986 D34 -1.71955 -0.00070 0.00000 -0.01372 -0.01375 -1.73330 D35 2.77877 0.00052 0.00000 -0.01964 -0.01961 2.75916 D36 0.33914 0.00000 0.00000 -0.00313 -0.00314 0.33600 D37 1.16623 0.00006 0.00000 -0.01534 -0.01534 1.15089 D38 -3.03026 0.00016 0.00000 -0.01056 -0.01057 -3.04083 D39 -0.91410 0.00020 0.00000 -0.01386 -0.01386 -0.92796 D40 -1.27497 -0.00025 0.00000 0.00284 0.00285 -1.27212 D41 0.81173 -0.00015 0.00000 0.00761 0.00761 0.81934 D42 2.92789 -0.00011 0.00000 0.00432 0.00432 2.93221 D43 -0.90482 0.00080 0.00000 0.01445 0.01445 -0.89037 Item Value Threshold Converged? Maximum Force 0.016118 0.000450 NO RMS Force 0.003214 0.000300 NO Maximum Displacement 0.074059 0.001800 NO RMS Displacement 0.026238 0.001200 NO Predicted change in Energy=-1.262490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.000203 -1.049454 -0.696765 2 1 0 2.196468 -1.957188 -0.126858 3 1 0 1.661966 -1.330807 -1.693358 4 1 0 2.930350 -0.490364 -0.789249 5 6 0 0.946524 -0.213804 0.008454 6 6 0 -0.378158 -1.003912 0.150277 7 1 0 -0.231375 -1.776100 0.912076 8 1 0 -0.566146 -1.508240 -0.799009 9 6 0 -1.551847 -0.128823 0.498407 10 1 0 -1.066363 1.032733 0.029984 11 1 0 -1.635682 0.111385 1.556863 12 6 0 -2.861431 -0.411006 -0.180169 13 1 0 -3.254352 -1.385878 0.127773 14 1 0 -3.611507 0.338990 0.066248 15 1 0 -2.741415 -0.435353 -1.263906 16 6 0 1.456435 0.304836 1.345854 17 1 0 0.709005 0.904847 1.858710 18 1 0 1.728499 -0.536179 1.984000 19 1 0 2.339656 0.923286 1.190430 20 8 0 0.676686 0.853654 -0.906640 21 8 0 -0.203367 1.756675 -0.333612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089631 0.000000 3 H 1.089386 1.769736 0.000000 4 H 1.089178 1.768875 1.769903 0.000000 5 C 1.518514 2.149431 2.157711 2.156011 0.000000 6 C 2.525105 2.759391 2.769108 3.477452 1.548925 7 H 2.845404 2.646998 3.251355 3.813677 2.155168 8 H 2.609040 2.878433 2.407453 3.641656 2.148426 9 C 3.859152 4.217076 4.071510 4.677484 2.547378 10 H 3.777234 4.428350 4.000001 4.354846 2.367706 11 H 4.432386 4.668969 4.849570 5.168655 3.028383 12 C 4.930514 5.289221 4.857664 5.824260 3.817720 13 H 5.329483 5.486589 5.243065 6.316123 4.362952 14 H 5.831059 6.248383 5.804649 6.649481 4.591794 15 H 4.814739 5.290704 4.513982 5.691858 3.907542 16 C 2.510394 2.798800 3.457511 2.713565 1.522378 17 H 3.466546 3.787647 4.303891 3.727288 2.175142 18 H 2.742950 2.587273 3.762821 3.022823 2.148998 19 H 2.751079 3.170627 3.722423 2.503288 2.151942 20 O 2.327566 3.289168 2.522216 2.626627 1.431669 21 O 3.586358 4.426594 3.854987 3.882908 2.306956 6 7 8 9 10 6 C 0.000000 7 H 1.094604 0.000000 8 H 1.091251 1.763981 0.000000 9 C 1.504832 2.151346 2.134873 0.000000 10 H 2.153141 3.060201 2.719189 1.343252 0.000000 11 H 2.191743 2.439350 3.052412 1.088604 1.871994 12 C 2.574369 3.158112 2.618247 1.501700 2.313182 13 H 2.901533 3.147347 2.846110 2.148506 3.262902 14 H 3.502140 4.076067 3.665399 2.155878 2.638247 15 H 2.812144 3.582290 2.469618 2.148204 2.575893 16 C 2.551070 2.714252 3.460999 3.155311 2.936981 17 H 2.782810 2.994647 3.809524 2.833788 2.551965 18 H 2.831840 2.554904 3.735698 3.624030 3.753787 19 H 3.490347 3.738230 4.279471 4.090186 3.599942 20 O 2.383342 3.323839 2.671097 2.811721 1.986845 21 O 2.808120 3.746067 3.317812 2.462875 1.183662 11 12 13 14 15 11 H 0.000000 12 C 2.189208 0.000000 13 H 2.627582 1.095258 0.000000 14 H 2.485482 1.088958 1.762530 0.000000 15 H 3.078686 1.090634 1.761639 1.768043 0.000000 16 C 3.105339 4.635207 5.151092 5.227101 4.998067 17 H 2.493642 4.317003 4.894054 4.711681 4.842755 18 H 3.452463 5.076096 5.384828 5.741024 5.526228 19 H 4.073913 5.541677 6.144461 6.084532 5.804046 20 O 3.459314 3.826930 4.640966 4.427187 3.670503 21 O 2.886589 3.433320 4.404205 3.712834 3.480248 16 17 18 19 20 16 C 0.000000 17 H 1.087054 0.000000 18 H 1.090209 1.769639 0.000000 19 H 1.089365 1.762374 1.770114 0.000000 20 O 2.446005 2.766013 3.375462 2.677316 0.000000 21 O 2.771892 2.522758 3.789540 3.079644 1.385028 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 2.006984 -1.034056 -0.696746 2 1 0 2.206158 -1.943644 -0.130817 3 1 0 1.671522 -1.312110 -1.695201 4 1 0 2.934916 -0.470632 -0.785087 5 6 0 0.948675 -0.206186 0.010713 6 6 0 -0.372895 -1.002514 0.146664 7 1 0 -0.224077 -1.777674 0.905042 8 1 0 -0.557246 -1.503131 -0.805295 9 6 0 -1.550809 -0.134021 0.497030 10 1 0 -1.069473 1.031768 0.034884 11 1 0 -1.637340 0.100823 1.556473 12 6 0 -2.858111 -0.418489 -0.184983 13 1 0 -3.247416 -1.396449 0.117717 14 1 0 -3.611729 0.327175 0.063765 15 1 0 -2.736268 -0.437204 -1.268627 16 6 0 1.454267 0.308259 1.351369 17 1 0 0.703502 0.902692 1.865847 18 1 0 1.728851 -0.534616 1.985973 19 1 0 2.335124 0.931142 1.200293 20 8 0 0.675805 0.864446 -0.899762 21 8 0 -0.208953 1.761041 -0.323895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9627082 1.4628177 1.2985661 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 422.7239183727 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 = 422.7103832046 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-15-ts01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000696 0.000405 -0.001910 Ang= -0.24 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) = -386.780601998 A.U. after 14 cycles NFock= 14 Conv=0.10D-07 -V/T= 2.0060 = 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 0.000104354 -0.000099301 0.000001477 2 1 -0.000005789 -0.000023051 0.000007316 3 1 -0.000007488 -0.000009794 -0.000025713 4 1 0.000042679 0.000008633 0.000001733 5 6 0.000262895 -0.000370960 0.000169352 6 6 -0.000042615 -0.000268657 0.000066485 7 1 0.000078737 -0.000025594 0.000013210 8 1 -0.000031476 -0.000035860 -0.000015824 9 6 -0.000283148 -0.000162214 0.000214580 10 1 -0.000244281 0.000162128 -0.000050412 11 1 -0.000101586 -0.000160761 0.000075116 12 6 -0.000085026 -0.000176064 0.000043066 13 1 -0.000061854 -0.000060945 -0.000028560 14 1 -0.000030249 0.000040051 0.000008871 15 1 0.000001260 0.000024518 -0.000045272 16 6 -0.000012432 0.000088311 0.000087084 17 1 -0.000000170 -0.000030326 0.000031171 18 1 0.000022094 -0.000019381 -0.000007290 19 1 0.000025741 0.000034472 0.000000736 20 8 0.000616540 -0.000599207 -0.000847399 21 8 -0.000248187 0.001684000 0.000300271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684000 RMS 0.000285886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490478 RMS 0.000461594 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 --- -0.19623 0.00061 0.00230 0.00248 0.00275 Eigenvalues --- 0.01084 0.02297 0.02910 0.03650 0.03980 Eigenvalues --- 0.04331 0.04422 0.04465 0.04511 0.04618 Eigenvalues --- 0.05589 0.05676 0.07152 0.07482 0.07549 Eigenvalues --- 0.09719 0.10462 0.11525 0.11861 0.12020 Eigenvalues --- 0.12346 0.13425 0.13969 0.14324 0.14647 Eigenvalues --- 0.14726 0.15184 0.18120 0.19558 0.21684 Eigenvalues --- 0.22591 0.23308 0.25770 0.27591 0.28505 Eigenvalues --- 0.30113 0.31211 0.31478 0.31751 0.32756 Eigenvalues --- 0.32890 0.32945 0.33132 0.33147 0.33218 Eigenvalues --- 0.33365 0.33583 0.33738 0.34167 0.47767 Eigenvalues --- 0.65295 1.21100 Eigenvectors required to have negative eigenvalues: R13 R20 A15 A11 A34 1 0.93657 -0.14155 -0.12141 -0.08839 -0.08253 A17 D36 D31 D33 D29 1 0.06644 0.06167 -0.05612 -0.05526 -0.05438 RFO step: Lambda0=6.116143834D-06 Lambda=-5.42785426D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02952784 RMS(Int)= 0.00047453 Iteration 2 RMS(Cart)= 0.00056629 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05910 0.00002 0.00000 -0.00017 -0.00017 2.05893 R2 2.05864 0.00003 0.00000 -0.00001 -0.00001 2.05863 R3 2.05825 0.00004 0.00000 -0.00002 -0.00002 2.05823 R4 2.86957 0.00017 0.00000 0.00010 0.00010 2.86968 R5 2.92704 0.00093 0.00000 0.00287 0.00287 2.92992 R6 2.87688 0.00013 0.00000 0.00054 0.00054 2.87742 R7 2.70546 0.00129 0.00000 0.00008 0.00008 2.70554 R8 2.06850 0.00004 0.00000 -0.00071 -0.00071 2.06779 R9 2.06217 0.00004 0.00000 -0.00020 -0.00020 2.06197 R10 2.84372 0.00021 0.00000 0.00239 0.00239 2.84611 R11 2.05716 0.00005 0.00000 -0.00020 -0.00020 2.05696 R12 2.83780 0.00020 0.00000 0.00125 0.00125 2.83906 R13 2.23680 0.00006 0.00000 0.00420 0.00420 2.24099 R14 2.06974 0.00007 0.00000 -0.00013 -0.00013 2.06961 R15 2.05783 0.00005 0.00000 -0.00012 -0.00012 2.05772 R16 2.06100 0.00004 0.00000 0.00013 0.00013 2.06113 R17 2.05423 0.00000 0.00000 -0.00022 -0.00022 2.05401 R18 2.06020 0.00002 0.00000 -0.00012 -0.00012 2.06008 R19 2.05860 0.00004 0.00000 -0.00009 -0.00009 2.05852 R20 2.61732 0.00162 0.00000 0.00518 0.00518 2.62250 A1 1.89573 0.00000 0.00000 -0.00035 -0.00036 1.89538 A2 1.89464 0.00000 0.00000 0.00048 0.00048 1.89512 A3 1.91827 -0.00001 0.00000 -0.00074 -0.00074 1.91753 A4 1.89657 0.00000 0.00000 0.00041 0.00041 1.89698 A5 1.93001 0.00000 0.00000 -0.00082 -0.00082 1.92919 A6 1.92786 0.00002 0.00000 0.00104 0.00104 1.92890 A7 1.93397 -0.00056 0.00000 -0.00024 -0.00025 1.93372 A8 1.94233 0.00032 0.00000 -0.00044 -0.00045 1.94189 A9 1.81754 -0.00034 0.00000 0.00250 0.00250 1.82004 A10 1.96037 -0.00003 0.00000 -0.00311 -0.00311 1.95726 A11 1.85216 0.00087 0.00000 0.00085 0.00085 1.85301 A12 1.95049 -0.00027 0.00000 0.00094 0.00094 1.95143 A13 1.88482 -0.00056 0.00000 -0.00318 -0.00318 1.88164 A14 1.87908 -0.00047 0.00000 0.00029 0.00029 1.87937 A15 1.97314 0.00174 0.00000 0.00109 0.00109 1.97423 A16 1.87810 0.00021 0.00000 0.00181 0.00181 1.87991 A17 1.93245 -0.00057 0.00000 0.00036 0.00036 1.93280 A18 1.91308 -0.00041 0.00000 -0.00033 -0.00034 1.91274 A19 1.99689 0.00003 0.00000 -0.00005 -0.00007 1.99682 A20 2.05596 -0.00011 0.00000 -0.00377 -0.00378 2.05219 A21 1.99727 -0.00002 0.00000 -0.00173 -0.00174 1.99552 A22 1.93163 0.00010 0.00000 0.00042 0.00042 1.93205 A23 1.94874 -0.00002 0.00000 0.00019 0.00019 1.94893 A24 1.93611 -0.00002 0.00000 -0.00148 -0.00148 1.93463 A25 1.87790 -0.00002 0.00000 0.00141 0.00141 1.87931 A26 1.87443 -0.00003 0.00000 -0.00016 -0.00016 1.87426 A27 1.89234 -0.00001 0.00000 -0.00032 -0.00032 1.89202 A28 1.95218 0.00003 0.00000 0.00243 0.00243 1.95461 A29 1.91240 -0.00003 0.00000 -0.00226 -0.00226 1.91014 A30 1.91732 0.00001 0.00000 -0.00043 -0.00044 1.91688 A31 1.89782 -0.00001 0.00000 -0.00071 -0.00071 1.89711 A32 1.88748 -0.00001 0.00000 0.00058 0.00058 1.88806 A33 1.89561 0.00000 0.00000 0.00038 0.00038 1.89600 A34 1.91924 0.00249 0.00000 -0.00175 -0.00175 1.91749 A35 1.76358 0.00052 0.00000 -0.00460 -0.00460 1.75898 D1 -1.04679 0.00028 0.00000 0.02341 0.02341 -1.02338 D2 1.14780 0.00006 0.00000 0.01883 0.01883 1.16663 D3 -3.03133 -0.00031 0.00000 0.02122 0.02122 -3.01011 D4 1.04609 0.00027 0.00000 0.02197 0.02197 1.06806 D5 -3.04251 0.00005 0.00000 0.01739 0.01739 -3.02511 D6 -0.93845 -0.00032 0.00000 0.01978 0.01978 -0.91867 D7 -3.13696 0.00027 0.00000 0.02263 0.02263 -3.11433 D8 -0.94237 0.00005 0.00000 0.01805 0.01805 -0.92432 D9 1.16168 -0.00031 0.00000 0.02044 0.02044 1.18213 D10 1.26485 -0.00014 0.00000 0.01257 0.01257 1.27742 D11 -0.75843 0.00014 0.00000 0.01193 0.01193 -0.74650 D12 -2.87412 -0.00011 0.00000 0.01146 0.01147 -2.86266 D13 -0.91961 -0.00010 0.00000 0.01569 0.01569 -0.90392 D14 -2.94289 0.00017 0.00000 0.01505 0.01505 -2.92784 D15 1.22461 -0.00008 0.00000 0.01458 0.01458 1.23919 D16 -3.05576 -0.00033 0.00000 0.01583 0.01583 -3.03993 D17 1.20414 -0.00005 0.00000 0.01519 0.01519 1.21933 D18 -0.91155 -0.00031 0.00000 0.01472 0.01472 -0.89683 D19 3.14134 0.00007 0.00000 0.04783 0.04783 -3.09401 D20 -1.03599 0.00006 0.00000 0.04699 0.04699 -0.98899 D21 1.04518 0.00005 0.00000 0.04581 0.04581 1.09099 D22 -0.96198 -0.00045 0.00000 0.04480 0.04480 -0.91717 D23 1.14388 -0.00046 0.00000 0.04396 0.04396 1.18784 D24 -3.05814 -0.00047 0.00000 0.04278 0.04278 -3.01536 D25 1.11748 0.00046 0.00000 0.04441 0.04441 1.16189 D26 -3.05985 0.00045 0.00000 0.04357 0.04357 -3.01628 D27 -0.97869 0.00044 0.00000 0.04239 0.04239 -0.93629 D28 -3.06047 0.00047 0.00000 0.01491 0.01491 -3.04557 D29 1.18052 0.00087 0.00000 0.01368 0.01368 1.19420 D30 -0.96190 0.00050 0.00000 0.01639 0.01639 -0.94551 D31 -1.42767 -0.00003 0.00000 -0.05013 -0.05013 -1.47780 D32 2.43236 0.00009 0.00000 -0.04222 -0.04222 2.39014 D33 0.68986 0.00005 0.00000 -0.05322 -0.05322 0.63664 D34 -1.73330 0.00017 0.00000 -0.04531 -0.04531 -1.77861 D35 2.75916 -0.00029 0.00000 -0.05098 -0.05098 2.70818 D36 0.33600 -0.00017 0.00000 -0.04307 -0.04307 0.29293 D37 1.15089 -0.00007 0.00000 -0.02181 -0.02180 1.12909 D38 -3.04083 -0.00004 0.00000 -0.01961 -0.01961 -3.06044 D39 -0.92796 -0.00008 0.00000 -0.02091 -0.02091 -0.94888 D40 -1.27212 0.00004 0.00000 -0.01456 -0.01456 -1.28669 D41 0.81934 0.00006 0.00000 -0.01236 -0.01237 0.80698 D42 2.93221 0.00002 0.00000 -0.01367 -0.01367 2.91854 D43 -0.89037 -0.00038 0.00000 -0.00720 -0.00720 -0.89757 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.110598 0.001800 NO RMS Displacement 0.029529 0.001200 NO Predicted change in Energy=-2.516404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.990234 -1.056806 -0.699688 2 1 0 2.177401 -1.968911 -0.133889 3 1 0 1.649707 -1.330696 -1.697572 4 1 0 2.925448 -0.505738 -0.789074 5 6 0 0.942611 -0.216013 0.008548 6 6 0 -0.379535 -1.008730 0.174109 7 1 0 -0.222734 -1.762445 0.951707 8 1 0 -0.570811 -1.533607 -0.763185 9 6 0 -1.556592 -0.131616 0.511062 10 1 0 -1.064408 1.039889 0.057065 11 1 0 -1.664026 0.089235 1.571490 12 6 0 -2.852344 -0.403209 -0.199120 13 1 0 -3.242754 -1.389963 0.071683 14 1 0 -3.612253 0.334144 0.054938 15 1 0 -2.711531 -0.393982 -1.280657 16 6 0 1.465006 0.312761 1.337460 17 1 0 0.708487 0.876969 1.876700 18 1 0 1.787025 -0.522842 1.959143 19 1 0 2.318455 0.967336 1.164910 20 8 0 0.659476 0.843915 -0.911335 21 8 0 -0.202714 1.759607 -0.324785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089540 0.000000 3 H 1.089379 1.769431 0.000000 4 H 1.089170 1.769101 1.770152 0.000000 5 C 1.518568 2.148872 2.157162 2.156800 0.000000 6 C 2.526190 2.748587 2.779330 3.479028 1.550445 7 H 2.849958 2.642308 3.272785 3.810601 2.153841 8 H 2.605825 2.852748 2.417634 3.644312 2.149900 9 C 3.860294 4.211213 4.073845 4.681773 2.550619 10 H 3.781487 4.427038 4.008097 4.361635 2.368072 11 H 4.452559 4.679834 4.866601 5.195145 3.054590 12 C 4.912059 5.268208 4.834673 5.808738 3.805240 13 H 5.300017 5.454863 5.202880 6.290428 4.347347 14 H 5.821690 6.233764 5.790614 6.645246 4.588203 15 H 4.783666 5.262807 4.480140 5.659477 3.878979 16 C 2.510290 2.806849 3.456369 2.706470 1.522664 17 H 3.467007 3.781429 4.305241 3.732712 2.177020 18 H 2.719521 2.573769 3.747406 2.974726 2.147557 19 H 2.771571 3.213770 3.731216 2.521198 2.151844 20 O 2.329904 3.289455 2.515484 2.640292 1.431711 21 O 3.589116 4.427554 3.855643 3.890083 2.307802 6 7 8 9 10 6 C 0.000000 7 H 1.094226 0.000000 8 H 1.091147 1.764760 0.000000 9 C 1.506097 2.152428 2.135661 0.000000 10 H 2.163236 3.059718 2.745784 1.349363 0.000000 11 H 2.192742 2.426968 3.046218 1.088497 1.885940 12 C 2.573080 3.175968 2.607943 1.502363 2.311899 13 H 2.890304 3.167603 2.803020 2.149334 3.263371 14 H 3.502568 4.085183 3.661720 2.156554 2.643785 15 H 2.816464 3.612513 2.479760 2.147785 2.560957 16 C 2.549912 2.702545 3.459239 3.163930 2.926783 17 H 2.763778 2.947760 3.796903 2.830688 2.545736 18 H 2.848932 2.567231 3.740602 3.664665 3.767055 19 H 3.487932 3.735612 4.280201 4.080588 3.560386 20 O 2.385377 3.323000 2.681075 2.808171 1.986952 21 O 2.818483 3.746289 3.342596 2.471507 1.185883 11 12 13 14 15 11 H 0.000000 12 C 2.188530 0.000000 13 H 2.632458 1.095188 0.000000 14 H 2.481028 1.088897 1.763336 0.000000 15 H 3.076607 1.090705 1.761533 1.767847 0.000000 16 C 3.145723 4.638232 5.163765 5.236781 4.979707 17 H 2.518431 4.315948 4.899937 4.720410 4.825013 18 H 3.526282 5.118218 5.441791 5.789009 5.545261 19 H 4.098356 5.520519 6.138327 6.066817 5.756279 20 O 3.483191 3.794133 4.602601 4.409220 3.610052 21 O 2.919149 3.422587 4.395318 3.714982 3.441773 16 17 18 19 20 16 C 0.000000 17 H 1.086936 0.000000 18 H 1.090146 1.769043 0.000000 19 H 1.089320 1.762614 1.770269 0.000000 20 O 2.447056 2.788661 3.373283 2.660496 0.000000 21 O 2.763641 2.540841 3.792751 3.033674 1.387769 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 1.999734 -1.039775 -0.699777 2 1 0 2.193494 -1.950033 -0.133223 3 1 0 1.660053 -1.316948 -1.697042 4 1 0 2.931188 -0.482616 -0.790651 5 6 0 0.947255 -0.205207 0.008625 6 6 0 -0.369446 -1.006494 0.176305 7 1 0 -0.206893 -1.758348 0.954524 8 1 0 -0.558157 -1.533598 -0.760259 9 6 0 -1.551958 -0.136849 0.513515 10 1 0 -1.067992 1.037420 0.057827 11 1 0 -1.659815 0.084384 1.573821 12 6 0 -2.846577 -0.417756 -0.195110 13 1 0 -3.230175 -1.406793 0.077093 14 1 0 -3.611106 0.314809 0.058938 15 1 0 -2.706887 -0.408717 -1.276794 16 6 0 1.467436 0.328392 1.336477 17 1 0 0.707724 0.888134 1.875881 18 1 0 1.795593 -0.504415 1.958702 19 1 0 2.316360 0.988427 1.162412 20 8 0 0.656204 0.851868 -0.912069 21 8 0 -0.211460 1.762435 -0.325612 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9538922 1.4671736 1.3019359 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 422.6468611885 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 = 422.6333133165 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.02D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-15-ts01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003481 -0.001697 -0.000947 Ang= 0.46 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) = -386.780587305 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 -0.000060978 0.000148428 -0.000189127 2 1 0.000045510 -0.000047694 0.000034299 3 1 -0.000000444 -0.000030633 -0.000057194 4 1 0.000040551 0.000032463 -0.000027656 5 6 -0.000264836 -0.000179934 0.000299434 6 6 0.000098686 0.000441290 -0.000209117 7 1 -0.000113339 -0.000131594 0.000015538 8 1 0.000075554 -0.000053524 -0.000050569 9 6 -0.000032298 -0.000148216 0.000016557 10 1 0.000281139 -0.000103333 -0.000103648 11 1 0.000168901 0.000377743 -0.000018845 12 6 0.000144313 0.000158927 -0.000056578 13 1 -0.000049457 -0.000036628 0.000060777 14 1 -0.000058190 0.000033950 0.000005272 15 1 -0.000016751 -0.000054740 -0.000065165 16 6 0.000086019 0.000009294 -0.000093411 17 1 -0.000041752 0.000116909 -0.000015695 18 1 -0.000018740 -0.000030918 0.000095343 19 1 0.000073190 -0.000009386 0.000019253 20 8 -0.000037008 0.000346617 0.000226274 21 8 -0.000320071 -0.000839019 0.000114258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839019 RMS 0.000176431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001759797 RMS 0.000305889 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.19708 0.00108 0.00243 0.00253 0.00280 Eigenvalues --- 0.01150 0.02350 0.02911 0.03669 0.03981 Eigenvalues --- 0.04331 0.04422 0.04465 0.04511 0.04619 Eigenvalues --- 0.05591 0.05677 0.07152 0.07481 0.07549 Eigenvalues --- 0.09720 0.10462 0.11525 0.11862 0.12020 Eigenvalues --- 0.12347 0.13425 0.13969 0.14324 0.14647 Eigenvalues --- 0.14726 0.15184 0.18119 0.19557 0.21685 Eigenvalues --- 0.22592 0.23291 0.25756 0.27590 0.28498 Eigenvalues --- 0.30110 0.31214 0.31478 0.31756 0.32757 Eigenvalues --- 0.32892 0.32946 0.33132 0.33148 0.33217 Eigenvalues --- 0.33366 0.33593 0.33750 0.34173 0.47756 Eigenvalues --- 0.65297 1.21132 Eigenvectors required to have negative eigenvalues: R13 R20 A15 A11 A34 1 0.93577 -0.14310 -0.12227 -0.08862 -0.08321 A17 D31 D33 D36 D29 1 0.06649 -0.05957 -0.05913 0.05855 -0.05390 RFO step: Lambda0=1.503423425D-06 Lambda=-5.39895448D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02220027 RMS(Int)= 0.00027131 Iteration 2 RMS(Cart)= 0.00032155 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05893 0.00007 0.00000 0.00022 0.00022 2.05915 R2 2.05863 0.00006 0.00000 0.00009 0.00009 2.05872 R3 2.05823 0.00005 0.00000 0.00010 0.00010 2.05834 R4 2.86968 0.00007 0.00000 0.00029 0.00029 2.86997 R5 2.92992 -0.00052 0.00000 -0.00184 -0.00184 2.92808 R6 2.87742 0.00007 0.00000 -0.00022 -0.00022 2.87720 R7 2.70554 -0.00058 0.00000 0.00141 0.00141 2.70695 R8 2.06779 0.00009 0.00000 0.00066 0.00066 2.06845 R9 2.06197 0.00006 0.00000 0.00024 0.00024 2.06221 R10 2.84611 0.00006 0.00000 -0.00103 -0.00103 2.84509 R11 2.05696 0.00004 0.00000 0.00027 0.00027 2.05723 R12 2.83906 -0.00001 0.00000 -0.00044 -0.00044 2.83861 R13 2.24099 -0.00017 0.00000 0.00056 0.00056 2.24155 R14 2.06961 0.00007 0.00000 0.00023 0.00023 2.06984 R15 2.05772 0.00006 0.00000 0.00023 0.00023 2.05795 R16 2.06113 0.00006 0.00000 0.00002 0.00002 2.06115 R17 2.05401 0.00008 0.00000 0.00019 0.00019 2.05420 R18 2.06008 0.00007 0.00000 0.00019 0.00019 2.06026 R19 2.05852 0.00005 0.00000 0.00015 0.00015 2.05867 R20 2.62250 -0.00059 0.00000 -0.00097 -0.00097 2.62154 A1 1.89538 -0.00002 0.00000 0.00022 0.00022 1.89560 A2 1.89512 -0.00001 0.00000 -0.00035 -0.00035 1.89477 A3 1.91753 0.00003 0.00000 0.00043 0.00043 1.91796 A4 1.89698 -0.00002 0.00000 -0.00025 -0.00025 1.89673 A5 1.92919 0.00003 0.00000 0.00069 0.00069 1.92988 A6 1.92890 -0.00001 0.00000 -0.00075 -0.00075 1.92815 A7 1.93372 0.00042 0.00000 0.00031 0.00031 1.93403 A8 1.94189 -0.00018 0.00000 0.00051 0.00050 1.94239 A9 1.82004 0.00017 0.00000 -0.00209 -0.00209 1.81795 A10 1.95726 0.00002 0.00000 0.00258 0.00258 1.95985 A11 1.85301 -0.00057 0.00000 -0.00078 -0.00078 1.85223 A12 1.95143 0.00014 0.00000 -0.00094 -0.00094 1.95049 A13 1.88164 0.00038 0.00000 0.00218 0.00218 1.88383 A14 1.87937 0.00034 0.00000 -0.00027 -0.00027 1.87910 A15 1.97423 -0.00117 0.00000 -0.00037 -0.00037 1.97386 A16 1.87991 -0.00019 0.00000 -0.00157 -0.00157 1.87834 A17 1.93280 0.00038 0.00000 -0.00017 -0.00017 1.93263 A18 1.91274 0.00030 0.00000 0.00013 0.00013 1.91288 A19 1.99682 0.00003 0.00000 -0.00023 -0.00023 1.99659 A20 2.05219 0.00008 0.00000 0.00209 0.00209 2.05428 A21 1.99552 0.00002 0.00000 0.00075 0.00075 1.99627 A22 1.93205 -0.00003 0.00000 -0.00007 -0.00007 1.93198 A23 1.94893 0.00002 0.00000 -0.00026 -0.00026 1.94868 A24 1.93463 0.00006 0.00000 0.00111 0.00111 1.93574 A25 1.87931 -0.00003 0.00000 -0.00106 -0.00106 1.87825 A26 1.87426 -0.00001 0.00000 0.00014 0.00014 1.87440 A27 1.89202 -0.00001 0.00000 0.00010 0.00010 1.89212 A28 1.95461 -0.00005 0.00000 -0.00186 -0.00186 1.95274 A29 1.91014 0.00007 0.00000 0.00159 0.00159 1.91173 A30 1.91688 0.00002 0.00000 0.00043 0.00043 1.91732 A31 1.89711 0.00000 0.00000 0.00053 0.00053 1.89764 A32 1.88806 -0.00001 0.00000 -0.00034 -0.00034 1.88772 A33 1.89600 -0.00003 0.00000 -0.00034 -0.00034 1.89565 A34 1.91749 -0.00176 0.00000 0.00134 0.00134 1.91883 A35 1.75898 -0.00058 0.00000 0.00232 0.00232 1.76130 D1 -1.02338 -0.00022 0.00000 -0.01816 -0.01816 -1.04154 D2 1.16663 0.00000 0.00000 -0.01417 -0.01417 1.15246 D3 -3.01011 0.00016 0.00000 -0.01629 -0.01629 -3.02640 D4 1.06806 -0.00020 0.00000 -0.01717 -0.01717 1.05089 D5 -3.02511 0.00001 0.00000 -0.01318 -0.01318 -3.03830 D6 -0.91867 0.00018 0.00000 -0.01530 -0.01530 -0.93398 D7 -3.11433 -0.00021 0.00000 -0.01752 -0.01752 -3.13185 D8 -0.92432 0.00000 0.00000 -0.01354 -0.01354 -0.93786 D9 1.18213 0.00017 0.00000 -0.01566 -0.01566 1.16647 D10 1.27742 0.00014 0.00000 -0.00963 -0.00963 1.26779 D11 -0.74650 -0.00001 0.00000 -0.00877 -0.00877 -0.75526 D12 -2.86266 0.00012 0.00000 -0.00852 -0.00852 -2.87118 D13 -0.90392 0.00004 0.00000 -0.01246 -0.01247 -0.91639 D14 -2.92784 -0.00011 0.00000 -0.01161 -0.01161 -2.93944 D15 1.23919 0.00002 0.00000 -0.01136 -0.01136 1.22783 D16 -3.03993 0.00024 0.00000 -0.01234 -0.01234 -3.05227 D17 1.21933 0.00009 0.00000 -0.01148 -0.01148 1.20785 D18 -0.89683 0.00022 0.00000 -0.01123 -0.01123 -0.90806 D19 -3.09401 -0.00014 0.00000 -0.03636 -0.03636 -3.13037 D20 -0.98899 -0.00013 0.00000 -0.03583 -0.03583 -1.02483 D21 1.09099 -0.00011 0.00000 -0.03501 -0.03502 1.05597 D22 -0.91717 0.00029 0.00000 -0.03361 -0.03361 -0.95078 D23 1.18784 0.00031 0.00000 -0.03308 -0.03308 1.15476 D24 -3.01536 0.00032 0.00000 -0.03226 -0.03226 -3.04762 D25 1.16189 -0.00032 0.00000 -0.03348 -0.03348 1.12841 D26 -3.01628 -0.00031 0.00000 -0.03295 -0.03295 -3.04923 D27 -0.93629 -0.00029 0.00000 -0.03214 -0.03214 -0.96843 D28 -3.04557 -0.00043 0.00000 -0.00992 -0.00992 -3.05549 D29 1.19420 -0.00073 0.00000 -0.00899 -0.00899 1.18521 D30 -0.94551 -0.00047 0.00000 -0.01110 -0.01109 -0.95661 D31 -1.47780 0.00018 0.00000 0.03627 0.03627 -1.44153 D32 2.39014 0.00000 0.00000 0.03262 0.03262 2.42276 D33 0.63664 0.00012 0.00000 0.03871 0.03871 0.67535 D34 -1.77861 -0.00006 0.00000 0.03507 0.03507 -1.74354 D35 2.70818 0.00031 0.00000 0.03676 0.03676 2.74494 D36 0.29293 0.00013 0.00000 0.03311 0.03311 0.32604 D37 1.12909 0.00014 0.00000 0.01515 0.01515 1.14423 D38 -3.06044 0.00010 0.00000 0.01359 0.01359 -3.04685 D39 -0.94888 0.00014 0.00000 0.01431 0.01431 -0.93457 D40 -1.28669 -0.00005 0.00000 0.01190 0.01190 -1.27479 D41 0.80698 -0.00009 0.00000 0.01034 0.01034 0.81732 D42 2.91854 -0.00005 0.00000 0.01106 0.01106 2.92960 D43 -0.89757 0.00012 0.00000 0.00415 0.00415 -0.89343 Item Value Threshold Converged? Maximum Force 0.001760 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.082964 0.001800 NO RMS Displacement 0.022201 0.001200 NO Predicted change in Energy=-2.685149D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.997964 -1.051843 -0.697540 2 1 0 2.191881 -1.960591 -0.128395 3 1 0 1.658903 -1.331618 -1.694342 4 1 0 2.929508 -0.494914 -0.789543 5 6 0 0.945930 -0.214511 0.008589 6 6 0 -0.378711 -1.004714 0.156145 7 1 0 -0.229608 -1.772636 0.921757 8 1 0 -0.567617 -1.514101 -0.790280 9 6 0 -1.553526 -0.128809 0.501536 10 1 0 -1.066593 1.036306 0.037101 11 1 0 -1.643888 0.105159 1.560890 12 6 0 -2.859719 -0.409791 -0.184975 13 1 0 -3.251135 -1.388312 0.113346 14 1 0 -3.613020 0.336283 0.063777 15 1 0 -2.734664 -0.425112 -1.268389 16 6 0 1.459122 0.306969 1.343820 17 1 0 0.709390 0.898670 1.862893 18 1 0 1.743123 -0.532877 1.978355 19 1 0 2.335553 0.933961 1.183989 20 8 0 0.673147 0.851660 -0.908360 21 8 0 -0.201890 1.760119 -0.330867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089657 0.000000 3 H 1.089427 1.769707 0.000000 4 H 1.089225 1.769017 1.770077 0.000000 5 C 1.518722 2.149407 2.157831 2.156438 0.000000 6 C 2.525784 2.757283 2.771830 3.478295 1.549473 7 H 2.846706 2.646082 3.256523 3.813284 2.154882 8 H 2.608541 2.872677 2.409983 3.642612 2.148942 9 C 3.860422 4.216671 4.072878 4.679585 2.549044 10 H 3.780420 4.430173 4.004159 4.358532 2.369727 11 H 4.438721 4.672701 4.854822 5.176928 3.036278 12 C 4.926666 5.284586 4.852412 5.821332 3.815569 13 H 5.322009 5.478354 5.232535 6.309812 4.359374 14 H 5.830063 6.245753 5.802245 6.650092 4.592434 15 H 4.807954 5.284706 4.506286 5.684805 3.901512 16 C 2.510751 2.801103 3.457645 2.712248 1.522547 17 H 3.467094 3.786606 4.304612 3.729131 2.175676 18 H 2.737641 2.584210 3.759493 3.011679 2.148686 19 H 2.756363 3.181419 3.724983 2.507847 2.152117 20 O 2.328714 3.289932 2.521148 2.630312 1.432455 21 O 3.589002 4.428861 3.857519 3.886027 2.309087 6 7 8 9 10 6 C 0.000000 7 H 1.094577 0.000000 8 H 1.091275 1.764132 0.000000 9 C 1.505555 2.152096 2.135379 0.000000 10 H 2.157108 3.061588 2.727291 1.345472 0.000000 11 H 2.192213 2.436144 3.050962 1.088640 1.876763 12 C 2.574043 3.162229 2.615269 1.502128 2.314264 13 H 2.898241 3.151327 2.834367 2.149167 3.264477 14 H 3.502507 4.078131 3.664399 2.156260 2.641029 15 H 2.813494 3.589968 2.471959 2.148375 2.573423 16 C 2.551218 2.711956 3.460975 3.158385 2.935760 17 H 2.778457 2.983846 3.806776 2.833690 2.550800 18 H 2.836416 2.558333 3.737333 3.634854 3.758365 19 H 3.490295 3.738247 4.280087 4.089030 3.591717 20 O 2.384471 3.324338 2.673998 2.811974 1.988639 21 O 2.812960 3.748359 3.326460 2.467359 1.186178 11 12 13 14 15 11 H 0.000000 12 C 2.188941 0.000000 13 H 2.628514 1.095311 0.000000 14 H 2.484400 1.089021 1.762852 0.000000 15 H 3.078278 1.090715 1.761729 1.768021 0.000000 16 C 3.117133 4.637171 5.155053 5.231252 4.994739 17 H 2.501757 4.317914 4.896628 4.715541 4.839301 18 H 3.471774 5.087367 5.399319 5.754069 5.532046 19 H 4.082270 5.538104 6.144129 6.082567 5.793819 20 O 3.467436 3.820431 4.632640 4.425144 3.656903 21 O 2.897757 3.434218 4.405433 3.717373 3.474064 16 17 18 19 20 16 C 0.000000 17 H 1.087035 0.000000 18 H 1.090245 1.769538 0.000000 19 H 1.089402 1.762544 1.770200 0.000000 20 O 2.446785 2.771888 3.375635 2.673629 0.000000 21 O 2.770411 2.526877 3.791228 3.068541 1.387258 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 2.004989 -1.037016 -0.697207 2 1 0 2.202482 -1.946603 -0.130639 3 1 0 1.668207 -1.315290 -1.695202 4 1 0 2.934073 -0.475565 -0.786566 5 6 0 0.948438 -0.206652 0.010403 6 6 0 -0.372730 -1.003335 0.154205 7 1 0 -0.220889 -1.772903 0.917623 8 1 0 -0.558360 -1.510687 -0.793960 9 6 0 -1.551876 -0.133856 0.501071 10 1 0 -1.069801 1.034880 0.040685 11 1 0 -1.644366 0.096461 1.561042 12 6 0 -2.856085 -0.418697 -0.187619 13 1 0 -3.243329 -1.399899 0.107320 14 1 0 -3.613032 0.323170 0.062642 15 1 0 -2.729876 -0.430138 -1.270946 16 6 0 1.457907 0.313085 1.347738 17 1 0 0.704963 0.899773 1.867851 18 1 0 1.745103 -0.527391 1.979997 19 1 0 2.331627 0.944553 1.190709 20 8 0 0.671710 0.861059 -0.903567 21 8 0 -0.208043 1.763749 -0.324196 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9571952 1.4632899 1.2983848 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 422.5547658366 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 = 422.5412302673 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-15-ts01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002528 0.001310 0.000887 Ang= -0.34 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) = -386.780613525 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 -0.000002032 0.000011735 -0.000006801 2 1 -0.000000425 -0.000005319 0.000000842 3 1 0.000000939 0.000000828 -0.000005435 4 1 0.000006154 -0.000000003 0.000000923 5 6 -0.000025487 0.000000067 0.000005950 6 6 0.000009065 0.000022103 -0.000003114 7 1 -0.000002943 -0.000003544 0.000003939 8 1 0.000004239 -0.000007148 -0.000001403 9 6 -0.000003638 0.000011552 -0.000008012 10 1 -0.000047821 -0.000080149 0.000011832 11 1 0.000006304 0.000015867 0.000003378 12 6 0.000006461 0.000004401 -0.000000910 13 1 -0.000005477 -0.000005374 0.000000882 14 1 -0.000005426 0.000001666 0.000001541 15 1 -0.000001477 -0.000000819 -0.000004832 16 6 0.000002039 0.000002476 -0.000009470 17 1 -0.000003696 -0.000000883 0.000004462 18 1 0.000005711 -0.000004570 0.000001086 19 1 0.000001052 0.000007892 -0.000001725 20 8 -0.000096554 0.000092101 0.000083930 21 8 0.000153011 -0.000062877 -0.000077064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153011 RMS 0.000033242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187069 RMS 0.000028040 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.19718 0.00123 0.00243 0.00253 0.00279 Eigenvalues --- 0.01126 0.02341 0.02909 0.03651 0.03980 Eigenvalues --- 0.04331 0.04422 0.04465 0.04511 0.04618 Eigenvalues --- 0.05590 0.05676 0.07152 0.07483 0.07549 Eigenvalues --- 0.09719 0.10462 0.11525 0.11862 0.12020 Eigenvalues --- 0.12346 0.13425 0.13969 0.14324 0.14647 Eigenvalues --- 0.14726 0.15184 0.18120 0.19558 0.21686 Eigenvalues --- 0.22591 0.23319 0.25775 0.27591 0.28507 Eigenvalues --- 0.30111 0.31205 0.31478 0.31747 0.32755 Eigenvalues --- 0.32890 0.32945 0.33132 0.33147 0.33217 Eigenvalues --- 0.33365 0.33581 0.33738 0.34168 0.47783 Eigenvalues --- 0.65305 1.21352 Eigenvectors required to have negative eigenvalues: R13 R20 A15 A11 A34 1 0.93613 -0.14221 -0.12158 -0.08843 -0.08279 A17 D36 D31 D33 D29 1 0.06650 0.05990 -0.05883 -0.05817 -0.05333 RFO step: Lambda0=1.058535602D-07 Lambda=-3.28766227D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119024 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 0.00000 0.00000 0.00002 0.00002 2.05918 R2 2.05872 0.00000 0.00000 0.00002 0.00002 2.05874 R3 2.05834 0.00001 0.00000 0.00002 0.00002 2.05836 R4 2.86997 0.00000 0.00000 0.00004 0.00004 2.87001 R5 2.92808 -0.00003 0.00000 -0.00003 -0.00003 2.92805 R6 2.87720 0.00000 0.00000 0.00001 0.00001 2.87721 R7 2.70695 -0.00005 0.00000 -0.00007 -0.00007 2.70688 R8 2.06845 0.00000 0.00000 0.00005 0.00005 2.06850 R9 2.06221 0.00000 0.00000 0.00002 0.00002 2.06224 R10 2.84509 0.00002 0.00000 -0.00001 -0.00001 2.84507 R11 2.05723 0.00001 0.00000 0.00001 0.00001 2.05724 R12 2.83861 0.00001 0.00000 -0.00005 -0.00005 2.83856 R13 2.24155 0.00009 0.00000 -0.00067 -0.00067 2.24088 R14 2.06984 0.00001 0.00000 0.00004 0.00004 2.06988 R15 2.05795 0.00001 0.00000 0.00002 0.00002 2.05798 R16 2.06115 0.00000 0.00000 0.00002 0.00002 2.06117 R17 2.05420 0.00000 0.00000 0.00003 0.00003 2.05423 R18 2.06026 0.00001 0.00000 0.00003 0.00003 2.06029 R19 2.05867 0.00001 0.00000 0.00001 0.00001 2.05869 R20 2.62154 -0.00019 0.00000 -0.00048 -0.00048 2.62105 A1 1.89560 0.00000 0.00000 -0.00001 -0.00001 1.89559 A2 1.89477 0.00000 0.00000 0.00000 0.00000 1.89477 A3 1.91796 0.00000 0.00000 0.00006 0.00006 1.91802 A4 1.89673 0.00000 0.00000 -0.00001 -0.00001 1.89672 A5 1.92988 0.00000 0.00000 -0.00010 -0.00010 1.92978 A6 1.92815 0.00000 0.00000 0.00006 0.00006 1.92821 A7 1.93403 0.00003 0.00000 0.00002 0.00002 1.93405 A8 1.94239 -0.00001 0.00000 0.00003 0.00003 1.94241 A9 1.81795 0.00001 0.00000 -0.00016 -0.00016 1.81779 A10 1.95985 0.00000 0.00000 0.00005 0.00005 1.95990 A11 1.85223 -0.00003 0.00000 0.00015 0.00015 1.85238 A12 1.95049 0.00001 0.00000 -0.00010 -0.00010 1.95039 A13 1.88383 0.00002 0.00000 -0.00006 -0.00006 1.88377 A14 1.87910 0.00002 0.00000 0.00006 0.00006 1.87917 A15 1.97386 -0.00006 0.00000 0.00016 0.00016 1.97403 A16 1.87834 -0.00001 0.00000 -0.00011 -0.00011 1.87823 A17 1.93263 0.00002 0.00000 -0.00013 -0.00013 1.93250 A18 1.91288 0.00001 0.00000 0.00006 0.00006 1.91294 A19 1.99659 0.00000 0.00000 0.00016 0.00016 1.99675 A20 2.05428 0.00001 0.00000 0.00019 0.00019 2.05447 A21 1.99627 0.00000 0.00000 0.00019 0.00019 1.99646 A22 1.93198 0.00000 0.00000 0.00005 0.00005 1.93202 A23 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A24 1.93574 0.00000 0.00000 0.00005 0.00005 1.93579 A25 1.87825 0.00000 0.00000 -0.00007 -0.00007 1.87818 A26 1.87440 0.00000 0.00000 -0.00004 -0.00004 1.87436 A27 1.89212 0.00000 0.00000 0.00001 0.00001 1.89213 A28 1.95274 0.00000 0.00000 0.00011 0.00011 1.95285 A29 1.91173 0.00000 0.00000 0.00000 0.00000 1.91173 A30 1.91732 0.00000 0.00000 -0.00009 -0.00009 1.91723 A31 1.89764 0.00000 0.00000 -0.00003 -0.00003 1.89761 A32 1.88772 0.00000 0.00000 -0.00002 -0.00002 1.88770 A33 1.89565 0.00000 0.00000 0.00003 0.00003 1.89568 A34 1.91883 -0.00011 0.00000 -0.00002 -0.00002 1.91882 A35 1.76130 -0.00008 0.00000 -0.00013 -0.00013 1.76117 D1 -1.04154 -0.00001 0.00000 0.00174 0.00174 -1.03979 D2 1.15246 0.00000 0.00000 0.00185 0.00185 1.15431 D3 -3.02640 0.00001 0.00000 0.00165 0.00165 -3.02476 D4 1.05089 -0.00001 0.00000 0.00171 0.00171 1.05260 D5 -3.03830 0.00000 0.00000 0.00182 0.00182 -3.03648 D6 -0.93398 0.00001 0.00000 0.00161 0.00161 -0.93236 D7 -3.13185 -0.00001 0.00000 0.00167 0.00167 -3.13018 D8 -0.93786 0.00000 0.00000 0.00178 0.00178 -0.93608 D9 1.16647 0.00001 0.00000 0.00157 0.00157 1.16804 D10 1.26779 0.00001 0.00000 0.00091 0.00091 1.26871 D11 -0.75526 0.00000 0.00000 0.00104 0.00104 -0.75423 D12 -2.87118 0.00001 0.00000 0.00081 0.00081 -2.87036 D13 -0.91639 0.00000 0.00000 0.00082 0.00082 -0.91557 D14 -2.93944 0.00000 0.00000 0.00095 0.00095 -2.93850 D15 1.22783 0.00000 0.00000 0.00072 0.00072 1.22855 D16 -3.05227 0.00001 0.00000 0.00081 0.00081 -3.05146 D17 1.20785 0.00001 0.00000 0.00094 0.00094 1.20879 D18 -0.90806 0.00001 0.00000 0.00071 0.00071 -0.90735 D19 -3.13037 0.00000 0.00000 0.00239 0.00239 -3.12798 D20 -1.02483 0.00000 0.00000 0.00242 0.00242 -1.02240 D21 1.05597 0.00000 0.00000 0.00241 0.00241 1.05838 D22 -0.95078 0.00002 0.00000 0.00248 0.00248 -0.94830 D23 1.15476 0.00002 0.00000 0.00252 0.00252 1.15728 D24 -3.04762 0.00002 0.00000 0.00250 0.00250 -3.04512 D25 1.12841 -0.00001 0.00000 0.00264 0.00264 1.13105 D26 -3.04923 -0.00001 0.00000 0.00267 0.00267 -3.04656 D27 -0.96843 -0.00001 0.00000 0.00266 0.00266 -0.96577 D28 -3.05549 -0.00002 0.00000 -0.00020 -0.00020 -3.05569 D29 1.18521 -0.00005 0.00000 -0.00021 -0.00021 1.18500 D30 -0.95661 -0.00003 0.00000 -0.00032 -0.00032 -0.95693 D31 -1.44153 0.00001 0.00000 0.00072 0.00072 -1.44081 D32 2.42276 0.00000 0.00000 -0.00006 -0.00006 2.42270 D33 0.67535 0.00000 0.00000 0.00066 0.00066 0.67601 D34 -1.74354 0.00000 0.00000 -0.00012 -0.00012 -1.74366 D35 2.74494 0.00001 0.00000 0.00048 0.00048 2.74542 D36 0.32604 0.00001 0.00000 -0.00029 -0.00029 0.32575 D37 1.14423 0.00000 0.00000 0.00032 0.00032 1.14456 D38 -3.04685 0.00000 0.00000 0.00026 0.00026 -3.04659 D39 -0.93457 0.00000 0.00000 0.00031 0.00031 -0.93426 D40 -1.27479 0.00000 0.00000 -0.00044 -0.00044 -1.27523 D41 0.81732 0.00000 0.00000 -0.00050 -0.00050 0.81682 D42 2.92960 0.00000 0.00000 -0.00046 -0.00046 2.92914 D43 -0.89343 -0.00001 0.00000 -0.00086 -0.00086 -0.89429 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005339 0.001800 NO RMS Displacement 0.001190 0.001200 YES Predicted change in Energy=-1.114563D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.997734 -1.051865 -0.697676 2 1 0 2.190480 -1.961578 -0.129652 3 1 0 1.659044 -1.329980 -1.695081 4 1 0 2.929851 -0.495656 -0.788351 5 6 0 0.945910 -0.214538 0.008821 6 6 0 -0.378758 -1.004628 0.156594 7 1 0 -0.229767 -1.772049 0.922765 8 1 0 -0.567448 -1.514768 -0.789484 9 6 0 -1.553758 -0.128706 0.501284 10 1 0 -1.066493 1.036388 0.036254 11 1 0 -1.644097 0.106487 1.560373 12 6 0 -2.859856 -0.409967 -0.185233 13 1 0 -3.251528 -1.388223 0.113703 14 1 0 -3.613104 0.336384 0.062905 15 1 0 -2.734677 -0.426084 -1.268632 16 6 0 1.459470 0.306868 1.343946 17 1 0 0.709136 0.896586 1.864440 18 1 0 1.745948 -0.532935 1.977448 19 1 0 2.334407 0.935828 1.183605 20 8 0 0.673254 0.851735 -0.907991 21 8 0 -0.201600 1.759997 -0.330527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089670 0.000000 3 H 1.089438 1.769719 0.000000 4 H 1.089235 1.769033 1.770087 0.000000 5 C 1.518745 2.149483 2.157789 2.156510 0.000000 6 C 2.525811 2.756570 2.772578 3.478343 1.549460 7 H 2.847148 2.645960 3.258244 3.813173 2.154844 8 H 2.608230 2.870746 2.410709 3.642759 2.148986 9 C 3.860418 4.216257 4.072982 4.679804 2.549163 10 H 3.780071 4.429808 4.003220 4.358658 2.369670 11 H 4.438862 4.673014 4.855117 5.176880 3.036200 12 C 4.926541 5.283605 4.852476 5.821666 3.815718 13 H 5.322238 5.477537 5.233432 6.310295 4.359705 14 H 5.829856 6.244942 5.801968 6.650353 4.592500 15 H 4.807630 5.283199 4.505960 5.685279 3.901713 16 C 2.510797 2.802091 3.457569 2.711597 1.522552 17 H 3.467187 3.786805 4.304662 3.729238 2.175771 18 H 2.736599 2.584280 3.759029 3.008764 2.148703 19 H 2.757443 3.184387 3.725162 2.508448 2.152065 20 O 2.328555 3.289759 2.520154 2.630971 1.432419 21 O 3.588653 4.428602 3.856419 3.886330 2.308837 6 7 8 9 10 6 C 0.000000 7 H 1.094602 0.000000 8 H 1.091288 1.764092 0.000000 9 C 1.505549 2.152017 2.135430 0.000000 10 H 2.157129 3.061590 2.727506 1.345780 0.000000 11 H 2.192317 2.436344 3.051142 1.088644 1.876508 12 C 2.574162 3.162324 2.615500 1.502100 2.314551 13 H 2.898584 3.151657 2.834792 2.149192 3.264830 14 H 3.502582 4.078213 3.664608 2.156244 2.641201 15 H 2.813598 3.590045 2.472185 2.148396 2.573789 16 C 2.551257 2.711607 3.460965 3.159011 2.936452 17 H 2.777565 2.981594 3.806259 2.833745 2.552385 18 H 2.837672 2.559533 3.737874 3.637379 3.760430 19 H 3.490184 3.738398 4.280100 4.088597 3.590634 20 O 2.384565 3.324358 2.674644 2.811922 1.988068 21 O 2.812796 3.747918 3.326947 2.467274 1.185824 11 12 13 14 15 11 H 0.000000 12 C 2.189048 0.000000 13 H 2.628849 1.095334 0.000000 14 H 2.484402 1.089034 1.762835 0.000000 15 H 3.078354 1.090726 1.761731 1.768044 0.000000 16 C 3.117551 4.637760 5.155612 5.231916 4.995363 17 H 2.500884 4.318095 4.896151 4.716049 4.839984 18 H 3.474941 5.089768 5.401835 5.756790 5.533936 19 H 4.081453 5.537621 6.143987 6.081792 5.793435 20 O 3.466746 3.820619 4.633053 4.425053 3.657441 21 O 2.896619 3.434557 4.405757 3.717503 3.474978 16 17 18 19 20 16 C 0.000000 17 H 1.087053 0.000000 18 H 1.090258 1.769543 0.000000 19 H 1.089410 1.762550 1.770236 0.000000 20 O 2.446678 2.773026 3.375461 2.672317 0.000000 21 O 2.770306 2.528398 3.791731 3.066461 1.387002 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 2.004567 -1.037420 -0.697342 2 1 0 2.200872 -1.947824 -0.131648 3 1 0 1.668013 -1.314298 -1.695813 4 1 0 2.934269 -0.476805 -0.785645 5 6 0 0.948382 -0.206750 0.010504 6 6 0 -0.372873 -1.003153 0.154906 7 1 0 -0.221136 -1.772008 0.919099 8 1 0 -0.558437 -1.511524 -0.792741 9 6 0 -1.552084 -0.133442 0.500942 10 1 0 -1.069617 1.035093 0.039557 11 1 0 -1.644417 0.098427 1.560591 12 6 0 -2.856298 -0.418644 -0.187527 13 1 0 -3.243860 -1.399460 0.108364 14 1 0 -3.613097 0.323648 0.061982 15 1 0 -2.730083 -0.431218 -1.270852 16 6 0 1.458415 0.313267 1.347521 17 1 0 0.704988 0.898192 1.868957 18 1 0 1.748079 -0.526989 1.978970 19 1 0 2.330674 0.946568 1.189701 20 8 0 0.671779 0.860815 -0.903619 21 8 0 -0.207640 1.763566 -0.324450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9573580 1.4632029 1.2983305 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 422.5583826947 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 = 422.5448478897 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-15-ts01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 -0.000042 0.000059 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 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) = -386.780613573 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 0.000002100 -0.000003673 0.000006303 2 1 0.000000266 0.000003044 0.000000249 3 1 -0.000000389 -0.000000563 0.000002915 4 1 -0.000002386 0.000000081 -0.000000469 5 6 0.000009202 0.000007842 -0.000010751 6 6 -0.000002856 -0.000016335 0.000008392 7 1 0.000002461 0.000002609 -0.000002646 8 1 -0.000001779 0.000005548 0.000000050 9 6 0.000003737 0.000011082 -0.000006929 10 1 -0.000011351 -0.000002321 0.000008809 11 1 -0.000003112 -0.000011524 0.000000686 12 6 -0.000005603 -0.000006303 0.000002743 13 1 0.000002058 0.000002034 -0.000001223 14 1 0.000002677 -0.000001409 -0.000001305 15 1 0.000000970 0.000000497 0.000002565 16 6 -0.000003736 0.000000129 0.000003505 17 1 0.000002110 -0.000000009 -0.000002675 18 1 -0.000003072 0.000001005 -0.000001420 19 1 -0.000000470 -0.000002830 0.000000330 20 8 0.000015466 -0.000026088 -0.000013316 21 8 -0.000006293 0.000037184 0.000004187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037184 RMS 0.000007953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039491 RMS 0.000006918 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.19773 0.00099 0.00243 0.00253 0.00276 Eigenvalues --- 0.01183 0.02378 0.02914 0.03648 0.03980 Eigenvalues --- 0.04331 0.04422 0.04465 0.04511 0.04618 Eigenvalues --- 0.05591 0.05676 0.07151 0.07485 0.07549 Eigenvalues --- 0.09719 0.10463 0.11525 0.11862 0.12020 Eigenvalues --- 0.12346 0.13426 0.13970 0.14324 0.14647 Eigenvalues --- 0.14726 0.15184 0.18120 0.19558 0.21687 Eigenvalues --- 0.22591 0.23339 0.25785 0.27591 0.28512 Eigenvalues --- 0.30112 0.31197 0.31478 0.31742 0.32755 Eigenvalues --- 0.32889 0.32945 0.33132 0.33146 0.33218 Eigenvalues --- 0.33365 0.33578 0.33735 0.34167 0.47805 Eigenvalues --- 0.65305 1.21415 Eigenvectors required to have negative eigenvalues: R13 R20 A15 A11 A34 1 0.93601 -0.14299 -0.12153 -0.08843 -0.08284 A17 D36 D31 D33 D29 1 0.06654 0.06056 -0.05832 -0.05761 -0.05322 RFO step: Lambda0=5.122095803D-11 Lambda=-3.80735094D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044012 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R2 2.05874 0.00000 0.00000 -0.00001 -0.00001 2.05873 R3 2.05836 0.00000 0.00000 -0.00001 -0.00001 2.05835 R4 2.87001 0.00000 0.00000 -0.00002 -0.00002 2.87000 R5 2.92805 0.00001 0.00000 0.00001 0.00001 2.92806 R6 2.87721 0.00000 0.00000 0.00000 0.00000 2.87720 R7 2.70688 0.00001 0.00000 -0.00002 -0.00002 2.70686 R8 2.06850 0.00000 0.00000 -0.00001 -0.00001 2.06848 R9 2.06224 0.00000 0.00000 -0.00001 -0.00001 2.06223 R10 2.84507 0.00000 0.00000 -0.00001 -0.00001 2.84507 R11 2.05724 0.00000 0.00000 0.00000 0.00000 2.05724 R12 2.83856 0.00000 0.00000 0.00000 0.00000 2.83856 R13 2.24088 0.00001 0.00000 0.00002 0.00002 2.24091 R14 2.06988 0.00000 0.00000 -0.00001 -0.00001 2.06987 R15 2.05798 0.00000 0.00000 -0.00001 -0.00001 2.05797 R16 2.06117 0.00000 0.00000 -0.00001 -0.00001 2.06117 R17 2.05423 0.00000 0.00000 -0.00001 -0.00001 2.05422 R18 2.06029 0.00000 0.00000 -0.00001 -0.00001 2.06028 R19 2.05869 0.00000 0.00000 0.00000 0.00000 2.05868 R20 2.62105 0.00004 0.00000 0.00010 0.00010 2.62115 A1 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A2 1.89477 0.00000 0.00000 0.00000 0.00000 1.89477 A3 1.91802 0.00000 0.00000 -0.00002 -0.00002 1.91800 A4 1.89672 0.00000 0.00000 0.00000 0.00000 1.89672 A5 1.92978 0.00000 0.00000 0.00004 0.00004 1.92982 A6 1.92821 0.00000 0.00000 -0.00002 -0.00002 1.92819 A7 1.93405 -0.00001 0.00000 -0.00001 -0.00001 1.93404 A8 1.94241 0.00000 0.00000 -0.00003 -0.00003 1.94239 A9 1.81779 0.00000 0.00000 0.00006 0.00006 1.81785 A10 1.95990 0.00000 0.00000 -0.00003 -0.00003 1.95988 A11 1.85238 0.00001 0.00000 -0.00003 -0.00003 1.85235 A12 1.95039 0.00000 0.00000 0.00004 0.00004 1.95043 A13 1.88377 -0.00001 0.00000 0.00002 0.00002 1.88379 A14 1.87917 -0.00001 0.00000 -0.00003 -0.00003 1.87914 A15 1.97403 0.00002 0.00000 -0.00004 -0.00004 1.97398 A16 1.87823 0.00000 0.00000 0.00005 0.00005 1.87827 A17 1.93250 -0.00001 0.00000 0.00004 0.00004 1.93254 A18 1.91294 -0.00001 0.00000 -0.00003 -0.00003 1.91291 A19 1.99675 0.00000 0.00000 -0.00005 -0.00005 1.99670 A20 2.05447 0.00000 0.00000 -0.00003 -0.00003 2.05444 A21 1.99646 0.00000 0.00000 -0.00004 -0.00004 1.99642 A22 1.93202 0.00000 0.00000 -0.00002 -0.00002 1.93201 A23 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A24 1.93579 0.00000 0.00000 -0.00001 -0.00001 1.93578 A25 1.87818 0.00000 0.00000 0.00002 0.00002 1.87820 A26 1.87436 0.00000 0.00000 0.00001 0.00001 1.87437 A27 1.89213 0.00000 0.00000 0.00000 0.00000 1.89212 A28 1.95285 0.00000 0.00000 -0.00003 -0.00003 1.95282 A29 1.91173 0.00000 0.00000 -0.00001 -0.00001 1.91172 A30 1.91723 0.00000 0.00000 0.00003 0.00003 1.91726 A31 1.89761 0.00000 0.00000 0.00001 0.00001 1.89762 A32 1.88770 0.00000 0.00000 0.00001 0.00001 1.88771 A33 1.89568 0.00000 0.00000 -0.00001 -0.00001 1.89568 A34 1.91882 0.00003 0.00000 0.00002 0.00002 1.91884 A35 1.76117 0.00002 0.00000 0.00003 0.00003 1.76121 D1 -1.03979 0.00000 0.00000 -0.00065 -0.00065 -1.04044 D2 1.15431 0.00000 0.00000 -0.00071 -0.00071 1.15360 D3 -3.02476 0.00000 0.00000 -0.00064 -0.00064 -3.02540 D4 1.05260 0.00000 0.00000 -0.00063 -0.00063 1.05197 D5 -3.03648 0.00000 0.00000 -0.00070 -0.00070 -3.03718 D6 -0.93236 0.00000 0.00000 -0.00063 -0.00063 -0.93299 D7 -3.13018 0.00000 0.00000 -0.00063 -0.00063 -3.13080 D8 -0.93608 0.00000 0.00000 -0.00069 -0.00069 -0.93677 D9 1.16804 0.00000 0.00000 -0.00062 -0.00062 1.16742 D10 1.26871 0.00000 0.00000 -0.00039 -0.00039 1.26831 D11 -0.75423 0.00000 0.00000 -0.00044 -0.00044 -0.75467 D12 -2.87036 0.00000 0.00000 -0.00036 -0.00036 -2.87072 D13 -0.91557 0.00000 0.00000 -0.00033 -0.00033 -0.91589 D14 -2.93850 0.00000 0.00000 -0.00038 -0.00038 -2.93888 D15 1.22855 0.00000 0.00000 -0.00029 -0.00029 1.22826 D16 -3.05146 0.00000 0.00000 -0.00034 -0.00034 -3.05181 D17 1.20879 0.00000 0.00000 -0.00039 -0.00039 1.20840 D18 -0.90735 0.00000 0.00000 -0.00031 -0.00031 -0.90765 D19 -3.12798 0.00000 0.00000 -0.00083 -0.00083 -3.12881 D20 -1.02240 0.00000 0.00000 -0.00084 -0.00084 -1.02324 D21 1.05838 0.00000 0.00000 -0.00084 -0.00084 1.05755 D22 -0.94830 -0.00001 0.00000 -0.00088 -0.00088 -0.94919 D23 1.15728 -0.00001 0.00000 -0.00089 -0.00089 1.15638 D24 -3.04512 -0.00001 0.00000 -0.00089 -0.00089 -3.04601 D25 1.13105 0.00000 0.00000 -0.00091 -0.00091 1.13014 D26 -3.04656 0.00000 0.00000 -0.00092 -0.00092 -3.04748 D27 -0.96577 0.00000 0.00000 -0.00092 -0.00092 -0.96669 D28 -3.05569 0.00001 0.00000 0.00010 0.00010 -3.05559 D29 1.18500 0.00002 0.00000 0.00010 0.00010 1.18510 D30 -0.95693 0.00001 0.00000 0.00013 0.00013 -0.95680 D31 -1.44081 -0.00001 0.00000 -0.00004 -0.00004 -1.44085 D32 2.42270 0.00000 0.00000 0.00013 0.00013 2.42283 D33 0.67601 0.00000 0.00000 -0.00001 -0.00001 0.67600 D34 -1.74366 0.00000 0.00000 0.00016 0.00016 -1.74350 D35 2.74542 -0.00001 0.00000 0.00005 0.00005 2.74547 D36 0.32575 0.00000 0.00000 0.00022 0.00022 0.32597 D37 1.14456 0.00000 0.00000 -0.00011 -0.00011 1.14445 D38 -3.04659 0.00000 0.00000 -0.00009 -0.00009 -3.04668 D39 -0.93426 0.00000 0.00000 -0.00010 -0.00010 -0.93436 D40 -1.27523 0.00000 0.00000 0.00006 0.00006 -1.27517 D41 0.81682 0.00000 0.00000 0.00008 0.00008 0.81689 D42 2.92914 0.00000 0.00000 0.00007 0.00007 2.92921 D43 -0.89429 0.00001 0.00000 0.00024 0.00024 -0.89405 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002025 0.001800 NO RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-1.901114D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.997845 -1.051845 -0.697596 2 1 0 2.191008 -1.961201 -0.129151 3 1 0 1.659056 -1.330576 -1.694792 4 1 0 2.929753 -0.495366 -0.788732 5 6 0 0.945917 -0.214515 0.008724 6 6 0 -0.378747 -1.004648 0.156361 7 1 0 -0.229726 -1.772294 0.922291 8 1 0 -0.567503 -1.514458 -0.789876 9 6 0 -1.553689 -0.128769 0.501339 10 1 0 -1.066414 1.036480 0.036364 11 1 0 -1.643935 0.106105 1.560505 12 6 0 -2.859864 -0.409946 -0.185065 13 1 0 -3.251421 -1.388295 0.113702 14 1 0 -3.613118 0.336304 0.063338 15 1 0 -2.734820 -0.425806 -1.268480 16 6 0 1.459301 0.306878 1.343918 17 1 0 0.709171 0.897289 1.863907 18 1 0 1.744876 -0.532968 1.977764 19 1 0 2.334777 0.935141 1.183801 20 8 0 0.673283 0.851724 -0.908119 21 8 0 -0.201601 1.760064 -0.330696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089665 0.000000 3 H 1.089435 1.769716 0.000000 4 H 1.089232 1.769029 1.770082 0.000000 5 C 1.518737 2.149458 2.157806 2.156483 0.000000 6 C 2.525799 2.756837 2.772298 3.478324 1.549465 7 H 2.846956 2.645972 3.257566 3.813195 2.154859 8 H 2.608359 2.871501 2.410446 3.642712 2.148965 9 C 3.860428 4.216405 4.072966 4.679735 2.549127 10 H 3.780143 4.429930 4.003503 4.358519 2.369647 11 H 4.438742 4.672844 4.854972 5.176804 3.036141 12 C 4.926668 5.284016 4.852574 5.821630 3.815719 13 H 5.322236 5.477885 5.233236 6.310200 4.359636 14 H 5.829998 6.245274 5.802182 6.650327 4.592513 15 H 4.807905 5.283871 4.506273 5.685278 3.901758 16 C 2.510764 2.801697 3.457588 2.711830 1.522550 17 H 3.467146 3.786698 4.304649 3.729204 2.175744 18 H 2.736928 2.584177 3.759150 3.009791 2.148689 19 H 2.757044 3.183285 3.725100 2.508233 2.152080 20 O 2.328596 3.289806 2.520522 2.630696 1.432409 21 O 3.588734 4.428658 3.856793 3.886147 2.308889 6 7 8 9 10 6 C 0.000000 7 H 1.094594 0.000000 8 H 1.091284 1.764112 0.000000 9 C 1.505544 2.152034 2.135400 0.000000 10 H 2.157195 3.061720 2.727429 1.345899 0.000000 11 H 2.192281 2.436327 3.051102 1.088643 1.876735 12 C 2.574138 3.162255 2.615466 1.502100 2.314658 13 H 2.898493 3.151494 2.834747 2.149177 3.264930 14 H 3.502565 4.078152 3.664569 2.156244 2.641339 15 H 2.813594 3.589987 2.472143 2.148385 2.573806 16 C 2.551237 2.711741 3.460965 3.158771 2.936197 17 H 2.777885 2.982422 3.806440 2.833712 2.551861 18 H 2.837210 2.559102 3.737680 3.636445 3.759728 19 H 3.490219 3.738351 4.280090 4.088744 3.590959 20 O 2.384534 3.324349 2.674387 2.811999 1.988147 21 O 2.812871 3.748110 3.326744 2.467410 1.185837 11 12 13 14 15 11 H 0.000000 12 C 2.189020 0.000000 13 H 2.628780 1.095328 0.000000 14 H 2.484388 1.089029 1.762839 0.000000 15 H 3.078330 1.090722 1.761728 1.768037 0.000000 16 C 3.117257 4.637544 5.155380 5.231652 4.995208 17 H 2.501026 4.318005 4.896264 4.715818 4.839784 18 H 3.473695 5.088870 5.400861 5.755759 5.533286 19 H 4.081587 5.537811 6.144028 6.082063 5.793676 20 O 3.466922 3.820700 4.633045 4.425225 3.657473 21 O 2.896990 3.434606 4.405798 3.717634 3.474862 16 17 18 19 20 16 C 0.000000 17 H 1.087046 0.000000 18 H 1.090255 1.769543 0.000000 19 H 1.089408 1.762547 1.770227 0.000000 20 O 2.446702 2.772633 3.375500 2.672761 0.000000 21 O 2.770321 2.527879 3.791538 3.067151 1.387055 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 2.004717 -1.037280 -0.697287 2 1 0 2.201411 -1.947416 -0.131307 3 1 0 1.668121 -1.314615 -1.695614 4 1 0 2.934210 -0.476374 -0.785910 5 6 0 0.948384 -0.206727 0.010460 6 6 0 -0.372868 -1.003206 0.154528 7 1 0 -0.221136 -1.772408 0.918362 8 1 0 -0.558446 -1.511094 -0.793370 9 6 0 -1.552044 -0.133602 0.500928 10 1 0 -1.069552 1.035166 0.039815 11 1 0 -1.644341 0.097778 1.560687 12 6 0 -2.856299 -0.418617 -0.187541 13 1 0 -3.243755 -1.399574 0.108001 14 1 0 -3.613120 0.323529 0.062311 15 1 0 -2.730162 -0.430758 -1.270877 16 6 0 1.458167 0.313062 1.347658 17 1 0 0.704911 0.898593 1.868645 18 1 0 1.746900 -0.527342 1.979329 19 1 0 2.330973 0.945700 1.190209 20 8 0 0.671846 0.860950 -0.903536 21 8 0 -0.207641 1.763679 -0.324309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9572910 1.4632150 1.2983235 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 422.5569864224 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 = 422.5434513854 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-15-ts01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 0.000024 -0.000006 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 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) = -386.780613591 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 -0.000000017 -0.000000244 0.000000326 2 1 0.000000082 -0.000000004 0.000000224 3 1 0.000000273 0.000000141 0.000000121 4 1 0.000000125 0.000000149 0.000000417 5 6 0.000000859 -0.000000067 0.000000004 6 6 -0.000001170 0.000000211 0.000000022 7 1 0.000000142 0.000000270 0.000000374 8 1 0.000000167 -0.000000086 0.000000091 9 6 0.000003127 0.000004879 -0.000002784 10 1 -0.000000570 -0.000003436 0.000001687 11 1 -0.000000059 0.000000193 -0.000000434 12 6 0.000000058 0.000000499 -0.000000669 13 1 0.000000358 -0.000000215 -0.000000006 14 1 0.000000052 -0.000000409 -0.000000333 15 1 0.000000089 -0.000000355 -0.000000046 16 6 -0.000000105 0.000000318 0.000000175 17 1 -0.000000265 0.000000074 0.000000053 18 1 0.000000143 0.000000333 0.000000118 19 1 -0.000000328 0.000000516 0.000000040 20 8 0.000004885 -0.000004529 -0.000003252 21 8 -0.000007845 0.000001764 0.000003871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007845 RMS 0.000001765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018746 RMS 0.000003376 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19793 0.00126 0.00233 0.00247 0.00267 Eigenvalues --- 0.01222 0.02428 0.02916 0.03657 0.03980 Eigenvalues --- 0.04331 0.04422 0.04465 0.04512 0.04619 Eigenvalues --- 0.05592 0.05676 0.07151 0.07485 0.07548 Eigenvalues --- 0.09720 0.10463 0.11524 0.11863 0.12020 Eigenvalues --- 0.12347 0.13426 0.13970 0.14324 0.14648 Eigenvalues --- 0.14726 0.15184 0.18120 0.19558 0.21690 Eigenvalues --- 0.22591 0.23350 0.25790 0.27591 0.28514 Eigenvalues --- 0.30110 0.31198 0.31478 0.31744 0.32755 Eigenvalues --- 0.32890 0.32945 0.33132 0.33147 0.33217 Eigenvalues --- 0.33366 0.33582 0.33740 0.34169 0.47828 Eigenvalues --- 0.65308 1.21543 Eigenvectors required to have negative eigenvalues: R13 R20 A15 A11 A34 1 0.93571 -0.14404 -0.12182 -0.08860 -0.08298 A17 D36 D31 D33 D29 1 0.06680 0.06190 -0.05786 -0.05705 -0.05266 RFO step: Lambda0=4.856666319D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R2 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 R3 2.05835 0.00000 0.00000 0.00000 0.00000 2.05835 R4 2.87000 0.00000 0.00000 0.00000 0.00000 2.87000 R5 2.92806 -0.00001 0.00000 0.00000 0.00000 2.92807 R6 2.87720 0.00000 0.00000 0.00000 0.00000 2.87720 R7 2.70686 -0.00001 0.00000 0.00000 0.00000 2.70686 R8 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 R9 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R10 2.84507 0.00000 0.00000 0.00000 0.00000 2.84506 R11 2.05724 0.00000 0.00000 0.00000 0.00000 2.05724 R12 2.83856 0.00000 0.00000 0.00000 0.00000 2.83856 R13 2.24091 0.00000 0.00000 -0.00004 -0.00004 2.24086 R14 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R15 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R16 2.06117 0.00000 0.00000 0.00000 0.00000 2.06117 R17 2.05422 0.00000 0.00000 0.00000 0.00000 2.05422 R18 2.06028 0.00000 0.00000 0.00000 0.00000 2.06028 R19 2.05868 0.00000 0.00000 0.00000 0.00000 2.05868 R20 2.62115 0.00001 0.00000 0.00004 0.00004 2.62119 A1 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A2 1.89477 0.00000 0.00000 0.00000 0.00000 1.89477 A3 1.91800 0.00000 0.00000 0.00000 0.00000 1.91800 A4 1.89672 0.00000 0.00000 0.00000 0.00000 1.89672 A5 1.92982 0.00000 0.00000 0.00000 0.00000 1.92982 A6 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A7 1.93404 0.00000 0.00000 0.00000 0.00000 1.93404 A8 1.94239 0.00000 0.00000 0.00000 0.00000 1.94239 A9 1.81785 0.00000 0.00000 0.00000 0.00000 1.81785 A10 1.95988 0.00000 0.00000 0.00000 0.00000 1.95987 A11 1.85235 -0.00001 0.00000 0.00000 0.00000 1.85236 A12 1.95043 0.00000 0.00000 0.00000 0.00000 1.95043 A13 1.88379 0.00000 0.00000 0.00000 0.00000 1.88379 A14 1.87914 0.00000 0.00000 0.00000 0.00000 1.87914 A15 1.97398 -0.00001 0.00000 0.00000 0.00000 1.97398 A16 1.87827 0.00000 0.00000 0.00000 0.00000 1.87828 A17 1.93254 0.00001 0.00000 0.00000 0.00000 1.93254 A18 1.91291 0.00000 0.00000 0.00000 0.00000 1.91291 A19 1.99670 0.00000 0.00000 0.00001 0.00001 1.99671 A20 2.05444 0.00000 0.00000 0.00000 0.00000 2.05445 A21 1.99642 0.00000 0.00000 0.00000 0.00000 1.99643 A22 1.93201 0.00000 0.00000 0.00000 0.00000 1.93200 A23 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A24 1.93578 0.00000 0.00000 0.00000 0.00000 1.93578 A25 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A26 1.87437 0.00000 0.00000 0.00000 0.00000 1.87437 A27 1.89212 0.00000 0.00000 0.00000 0.00000 1.89213 A28 1.95282 0.00000 0.00000 0.00000 0.00000 1.95283 A29 1.91172 0.00000 0.00000 0.00000 0.00000 1.91172 A30 1.91726 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.89762 0.00000 0.00000 0.00000 0.00000 1.89762 A32 1.88771 0.00000 0.00000 0.00000 0.00000 1.88771 A33 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A34 1.91884 -0.00002 0.00000 -0.00001 -0.00001 1.91883 A35 1.76121 0.00000 0.00000 -0.00001 -0.00001 1.76120 D1 -1.04044 0.00000 0.00000 0.00008 0.00008 -1.04037 D2 1.15360 0.00000 0.00000 0.00007 0.00007 1.15367 D3 -3.02540 0.00000 0.00000 0.00007 0.00007 -3.02533 D4 1.05197 0.00000 0.00000 0.00007 0.00007 1.05204 D5 -3.03718 0.00000 0.00000 0.00007 0.00007 -3.03711 D6 -0.93299 0.00000 0.00000 0.00007 0.00007 -0.93292 D7 -3.13080 0.00000 0.00000 0.00007 0.00007 -3.13073 D8 -0.93677 0.00000 0.00000 0.00007 0.00007 -0.93669 D9 1.16742 0.00000 0.00000 0.00007 0.00007 1.16749 D10 1.26831 0.00000 0.00000 0.00004 0.00004 1.26835 D11 -0.75467 0.00000 0.00000 0.00003 0.00003 -0.75464 D12 -2.87072 0.00000 0.00000 0.00003 0.00003 -2.87069 D13 -0.91589 0.00000 0.00000 0.00004 0.00004 -0.91586 D14 -2.93888 0.00000 0.00000 0.00003 0.00003 -2.93884 D15 1.22826 0.00000 0.00000 0.00003 0.00003 1.22829 D16 -3.05181 0.00000 0.00000 0.00004 0.00004 -3.05177 D17 1.20840 0.00000 0.00000 0.00004 0.00004 1.20843 D18 -0.90765 0.00000 0.00000 0.00003 0.00003 -0.90762 D19 -3.12881 0.00000 0.00000 0.00010 0.00010 -3.12871 D20 -1.02324 0.00000 0.00000 0.00011 0.00011 -1.02314 D21 1.05755 0.00000 0.00000 0.00011 0.00011 1.05765 D22 -0.94919 0.00000 0.00000 0.00010 0.00010 -0.94908 D23 1.15638 0.00000 0.00000 0.00010 0.00010 1.15649 D24 -3.04601 0.00000 0.00000 0.00010 0.00010 -3.04591 D25 1.13014 0.00000 0.00000 0.00011 0.00011 1.13024 D26 -3.04748 0.00000 0.00000 0.00011 0.00011 -3.04737 D27 -0.96669 0.00000 0.00000 0.00011 0.00011 -0.96658 D28 -3.05559 0.00000 0.00000 -0.00001 -0.00001 -3.05559 D29 1.18510 -0.00001 0.00000 -0.00001 -0.00001 1.18509 D30 -0.95680 0.00000 0.00000 -0.00001 -0.00001 -0.95681 D31 -1.44085 0.00000 0.00000 -0.00005 -0.00005 -1.44090 D32 2.42283 0.00000 0.00000 -0.00007 -0.00007 2.42276 D33 0.67600 0.00000 0.00000 -0.00006 -0.00006 0.67595 D34 -1.74350 0.00000 0.00000 -0.00008 -0.00008 -1.74358 D35 2.74547 0.00000 0.00000 -0.00005 -0.00005 2.74542 D36 0.32597 0.00000 0.00000 -0.00007 -0.00007 0.32590 D37 1.14445 0.00000 0.00000 0.00000 0.00000 1.14445 D38 -3.04668 0.00000 0.00000 0.00000 0.00000 -3.04668 D39 -0.93436 0.00000 0.00000 0.00000 0.00000 -0.93436 D40 -1.27517 0.00000 0.00000 -0.00002 -0.00002 -1.27519 D41 0.81689 0.00000 0.00000 -0.00002 -0.00002 0.81687 D42 2.92921 0.00000 0.00000 -0.00002 -0.00002 2.92919 D43 -0.89405 0.00000 0.00000 0.00001 0.00001 -0.89404 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000257 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-4.739750D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5187 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5495 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5225 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4324 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0946 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0913 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5055 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5021 -DE/DX = 0.0 ! ! R13 R(10,21) 1.1858 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0953 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0907 -DE/DX = 0.0 ! ! R17 R(16,17) 1.087 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0903 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0894 -DE/DX = 0.0 ! ! R20 R(20,21) 1.3871 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6094 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5624 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8934 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6742 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.5705 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4772 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.8125 -DE/DX = 0.0 ! ! A8 A(1,5,16) 111.2905 -DE/DX = 0.0 ! ! A9 A(1,5,20) 104.1551 -DE/DX = 0.0 ! ! A10 A(6,5,16) 112.2926 -DE/DX = 0.0 ! ! A11 A(6,5,20) 106.132 -DE/DX = 0.0 ! ! A12 A(16,5,20) 111.7513 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.9331 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.6667 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.1009 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.6172 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.7266 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.6017 -DE/DX = 0.0 ! ! A19 A(6,9,11) 114.4025 -DE/DX = 0.0 ! ! A20 A(6,9,12) 117.7109 -DE/DX = 0.0 ! ! A21 A(11,9,12) 114.3865 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.6958 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.6512 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.912 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.613 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.3935 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.4107 -DE/DX = 0.0 ! ! A28 A(5,16,17) 111.8886 -DE/DX = 0.0 ! ! A29 A(5,16,18) 109.5336 -DE/DX = 0.0 ! ! A30 A(5,16,19) 109.8508 -DE/DX = 0.0 ! ! A31 A(17,16,18) 108.7257 -DE/DX = 0.0 ! ! A32 A(17,16,19) 108.1577 -DE/DX = 0.0 ! ! A33 A(18,16,19) 108.6143 -DE/DX = 0.0 ! ! A34 A(5,20,21) 109.9414 -DE/DX = 0.0 ! ! A35 A(10,21,20) 100.9096 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.6129 -DE/DX = 0.0 ! ! D2 D(2,1,5,16) 66.0962 -DE/DX = 0.0 ! ! D3 D(2,1,5,20) -173.3426 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.2734 -DE/DX = 0.0 ! ! D5 D(3,1,5,16) -174.0175 -DE/DX = 0.0 ! ! D6 D(3,1,5,20) -53.4563 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.3818 -DE/DX = 0.0 ! ! D8 D(4,1,5,16) -53.6727 -DE/DX = 0.0 ! ! D9 D(4,1,5,20) 66.8885 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 72.669 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -43.2393 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -164.4801 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -52.4769 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) -168.3853 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 70.374 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) -174.8556 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 69.236 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -52.0047 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -179.2676 -DE/DX = 0.0 ! ! D20 D(1,5,16,18) -58.6274 -DE/DX = 0.0 ! ! D21 D(1,5,16,19) 60.5929 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) -54.3843 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) 66.2559 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) -174.5238 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 64.7522 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) -174.6076 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -55.3873 -DE/DX = 0.0 ! ! D28 D(1,5,20,21) -175.0722 -DE/DX = 0.0 ! ! D29 D(6,5,20,21) 67.9012 -DE/DX = 0.0 ! ! D30 D(16,5,20,21) -54.8206 -DE/DX = 0.0 ! ! D31 D(5,6,9,11) -82.5546 -DE/DX = 0.0 ! ! D32 D(5,6,9,12) 138.8181 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) 38.7321 -DE/DX = 0.0 ! ! D34 D(7,6,9,12) -99.8952 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 157.304 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) 18.6767 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 65.5719 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -174.5618 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) -53.5349 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -73.0618 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 46.8044 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 167.8314 -DE/DX = 0.0 ! ! D43 D(5,20,21,10) -51.2252 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.997845 -1.051845 -0.697596 2 1 0 2.191008 -1.961201 -0.129151 3 1 0 1.659056 -1.330576 -1.694792 4 1 0 2.929753 -0.495366 -0.788732 5 6 0 0.945917 -0.214515 0.008724 6 6 0 -0.378747 -1.004648 0.156361 7 1 0 -0.229726 -1.772294 0.922291 8 1 0 -0.567503 -1.514458 -0.789876 9 6 0 -1.553689 -0.128769 0.501339 10 1 0 -1.066414 1.036480 0.036364 11 1 0 -1.643935 0.106105 1.560505 12 6 0 -2.859864 -0.409946 -0.185065 13 1 0 -3.251421 -1.388295 0.113702 14 1 0 -3.613118 0.336304 0.063338 15 1 0 -2.734820 -0.425806 -1.268480 16 6 0 1.459301 0.306878 1.343918 17 1 0 0.709171 0.897289 1.863907 18 1 0 1.744876 -0.532968 1.977764 19 1 0 2.334777 0.935141 1.183801 20 8 0 0.673283 0.851724 -0.908119 21 8 0 -0.201601 1.760064 -0.330696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089665 0.000000 3 H 1.089435 1.769716 0.000000 4 H 1.089232 1.769029 1.770082 0.000000 5 C 1.518737 2.149458 2.157806 2.156483 0.000000 6 C 2.525799 2.756837 2.772298 3.478324 1.549465 7 H 2.846956 2.645972 3.257566 3.813195 2.154859 8 H 2.608359 2.871501 2.410446 3.642712 2.148965 9 C 3.860428 4.216405 4.072966 4.679735 2.549127 10 H 3.780143 4.429930 4.003503 4.358519 2.369647 11 H 4.438742 4.672844 4.854972 5.176804 3.036141 12 C 4.926668 5.284016 4.852574 5.821630 3.815719 13 H 5.322236 5.477885 5.233236 6.310200 4.359636 14 H 5.829998 6.245274 5.802182 6.650327 4.592513 15 H 4.807905 5.283871 4.506273 5.685278 3.901758 16 C 2.510764 2.801697 3.457588 2.711830 1.522550 17 H 3.467146 3.786698 4.304649 3.729204 2.175744 18 H 2.736928 2.584177 3.759150 3.009791 2.148689 19 H 2.757044 3.183285 3.725100 2.508233 2.152080 20 O 2.328596 3.289806 2.520522 2.630696 1.432409 21 O 3.588734 4.428658 3.856793 3.886147 2.308889 6 7 8 9 10 6 C 0.000000 7 H 1.094594 0.000000 8 H 1.091284 1.764112 0.000000 9 C 1.505544 2.152034 2.135400 0.000000 10 H 2.157195 3.061720 2.727429 1.345899 0.000000 11 H 2.192281 2.436327 3.051102 1.088643 1.876735 12 C 2.574138 3.162255 2.615466 1.502100 2.314658 13 H 2.898493 3.151494 2.834747 2.149177 3.264930 14 H 3.502565 4.078152 3.664569 2.156244 2.641339 15 H 2.813594 3.589987 2.472143 2.148385 2.573806 16 C 2.551237 2.711741 3.460965 3.158771 2.936197 17 H 2.777885 2.982422 3.806440 2.833712 2.551861 18 H 2.837210 2.559102 3.737680 3.636445 3.759728 19 H 3.490219 3.738351 4.280090 4.088744 3.590959 20 O 2.384534 3.324349 2.674387 2.811999 1.988147 21 O 2.812871 3.748110 3.326744 2.467410 1.185837 11 12 13 14 15 11 H 0.000000 12 C 2.189020 0.000000 13 H 2.628780 1.095328 0.000000 14 H 2.484388 1.089029 1.762839 0.000000 15 H 3.078330 1.090722 1.761728 1.768037 0.000000 16 C 3.117257 4.637544 5.155380 5.231652 4.995208 17 H 2.501026 4.318005 4.896264 4.715818 4.839784 18 H 3.473695 5.088870 5.400861 5.755759 5.533286 19 H 4.081587 5.537811 6.144028 6.082063 5.793676 20 O 3.466922 3.820700 4.633045 4.425225 3.657473 21 O 2.896990 3.434606 4.405798 3.717634 3.474862 16 17 18 19 20 16 C 0.000000 17 H 1.087046 0.000000 18 H 1.090255 1.769543 0.000000 19 H 1.089408 1.762547 1.770227 0.000000 20 O 2.446702 2.772633 3.375500 2.672761 0.000000 21 O 2.770321 2.527879 3.791538 3.067151 1.387055 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 2.004717 -1.037280 -0.697287 2 1 0 2.201411 -1.947416 -0.131307 3 1 0 1.668121 -1.314615 -1.695614 4 1 0 2.934210 -0.476374 -0.785910 5 6 0 0.948384 -0.206727 0.010460 6 6 0 -0.372868 -1.003206 0.154528 7 1 0 -0.221136 -1.772408 0.918362 8 1 0 -0.558446 -1.511094 -0.793370 9 6 0 -1.552044 -0.133602 0.500928 10 1 0 -1.069552 1.035166 0.039815 11 1 0 -1.644341 0.097778 1.560687 12 6 0 -2.856299 -0.418617 -0.187541 13 1 0 -3.243755 -1.399574 0.108001 14 1 0 -3.613120 0.323529 0.062311 15 1 0 -2.730162 -0.430758 -1.270877 16 6 0 1.458167 0.313062 1.347658 17 1 0 0.704911 0.898593 1.868645 18 1 0 1.746900 -0.527342 1.979329 19 1 0 2.330973 0.945700 1.190209 20 8 0 0.671846 0.860950 -0.903536 21 8 0 -0.207641 1.763679 -0.324309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9572910 1.4632150 1.2983235 ********************************************************************** 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 -- -19.31136 -19.29816 -10.35555 -10.30873 -10.29594 Alpha occ. eigenvalues -- -10.28656 -10.28202 -10.27684 -1.23829 -0.99358 Alpha occ. eigenvalues -- -0.92062 -0.86244 -0.79870 -0.79748 -0.70066 Alpha occ. eigenvalues -- -0.67907 -0.60042 -0.57840 -0.55933 -0.54762 Alpha occ. eigenvalues -- -0.52332 -0.50951 -0.50430 -0.48557 -0.47199 Alpha occ. eigenvalues -- -0.46668 -0.46259 -0.44722 -0.43774 -0.41760 Alpha occ. eigenvalues -- -0.40703 -0.34130 -0.29329 Alpha virt. eigenvalues -- 0.02745 0.03370 0.03647 0.04145 0.05192 Alpha virt. eigenvalues -- 0.05397 0.05503 0.06042 0.06438 0.07623 Alpha virt. eigenvalues -- 0.07820 0.08282 0.08484 0.10074 0.10874 Alpha virt. eigenvalues -- 0.11284 0.11572 0.12068 0.12445 0.12937 Alpha virt. eigenvalues -- 0.13292 0.13546 0.13858 0.14355 0.14549 Alpha virt. eigenvalues -- 0.14814 0.14945 0.15772 0.15902 0.16820 Alpha virt. eigenvalues -- 0.16903 0.17770 0.17973 0.18534 0.19355 Alpha virt. eigenvalues -- 0.20551 0.21081 0.21532 0.21863 0.22461 Alpha virt. eigenvalues -- 0.22849 0.23835 0.24119 0.24632 0.25030 Alpha virt. eigenvalues -- 0.25603 0.25981 0.26590 0.27104 0.27382 Alpha virt. eigenvalues -- 0.27521 0.28249 0.28821 0.29174 0.29972 Alpha virt. eigenvalues -- 0.30346 0.30985 0.31900 0.32111 0.32581 Alpha virt. eigenvalues -- 0.33023 0.33806 0.34120 0.34788 0.35008 Alpha virt. eigenvalues -- 0.35294 0.35820 0.36571 0.37054 0.37270 Alpha virt. eigenvalues -- 0.37501 0.37982 0.38469 0.39052 0.39233 Alpha virt. eigenvalues -- 0.39568 0.40024 0.40407 0.40964 0.41516 Alpha virt. eigenvalues -- 0.41987 0.42169 0.42812 0.43086 0.43209 Alpha virt. eigenvalues -- 0.43953 0.44109 0.44521 0.44690 0.45722 Alpha virt. eigenvalues -- 0.45993 0.46393 0.47420 0.47631 0.48062 Alpha virt. eigenvalues -- 0.48458 0.49138 0.49492 0.49714 0.51109 Alpha virt. eigenvalues -- 0.51392 0.51581 0.52373 0.52903 0.53429 Alpha virt. eigenvalues -- 0.53513 0.54289 0.54580 0.55129 0.56239 Alpha virt. eigenvalues -- 0.56704 0.56838 0.57423 0.57894 0.58299 Alpha virt. eigenvalues -- 0.58648 0.59637 0.60489 0.61051 0.61630 Alpha virt. eigenvalues -- 0.62357 0.62585 0.62861 0.63741 0.64103 Alpha virt. eigenvalues -- 0.64628 0.65860 0.66572 0.66929 0.67885 Alpha virt. eigenvalues -- 0.68150 0.69355 0.70991 0.71533 0.72140 Alpha virt. eigenvalues -- 0.73017 0.73667 0.73902 0.75291 0.76097 Alpha virt. eigenvalues -- 0.77358 0.77517 0.78328 0.78666 0.79115 Alpha virt. eigenvalues -- 0.79298 0.80241 0.80887 0.81024 0.81737 Alpha virt. eigenvalues -- 0.82217 0.82826 0.83642 0.84319 0.84376 Alpha virt. eigenvalues -- 0.85495 0.86405 0.86819 0.87448 0.88445 Alpha virt. eigenvalues -- 0.88604 0.88858 0.89468 0.89841 0.90725 Alpha virt. eigenvalues -- 0.90913 0.91934 0.92481 0.92723 0.93368 Alpha virt. eigenvalues -- 0.94269 0.95370 0.95880 0.96012 0.96698 Alpha virt. eigenvalues -- 0.97344 0.97885 0.98308 0.98892 1.00086 Alpha virt. eigenvalues -- 1.00455 1.01292 1.02565 1.03410 1.03685 Alpha virt. eigenvalues -- 1.04358 1.05552 1.05865 1.06401 1.06840 Alpha virt. eigenvalues -- 1.07396 1.07468 1.07969 1.08722 1.09769 Alpha virt. eigenvalues -- 1.10062 1.11271 1.11930 1.12918 1.13244 Alpha virt. eigenvalues -- 1.13596 1.14481 1.15076 1.15403 1.16369 Alpha virt. eigenvalues -- 1.16813 1.17909 1.18914 1.19178 1.20192 Alpha virt. eigenvalues -- 1.21026 1.21852 1.22277 1.22879 1.23804 Alpha virt. eigenvalues -- 1.24023 1.25116 1.25704 1.26541 1.27137 Alpha virt. eigenvalues -- 1.28221 1.28782 1.29231 1.30722 1.31345 Alpha virt. eigenvalues -- 1.32285 1.34024 1.34568 1.35041 1.35330 Alpha virt. eigenvalues -- 1.36212 1.36901 1.38118 1.39104 1.39395 Alpha virt. eigenvalues -- 1.39778 1.40248 1.41244 1.41988 1.43091 Alpha virt. eigenvalues -- 1.44641 1.45171 1.45873 1.46289 1.46394 Alpha virt. eigenvalues -- 1.48248 1.49394 1.50259 1.51100 1.51732 Alpha virt. eigenvalues -- 1.51933 1.52675 1.53713 1.54460 1.55265 Alpha virt. eigenvalues -- 1.56103 1.56676 1.56831 1.57376 1.57774 Alpha virt. eigenvalues -- 1.58726 1.59737 1.59972 1.60261 1.62071 Alpha virt. eigenvalues -- 1.62234 1.62601 1.62872 1.63701 1.64740 Alpha virt. eigenvalues -- 1.65533 1.65974 1.66377 1.67081 1.67423 Alpha virt. eigenvalues -- 1.67678 1.68538 1.70254 1.70473 1.70965 Alpha virt. eigenvalues -- 1.71515 1.72185 1.72587 1.74476 1.75568 Alpha virt. eigenvalues -- 1.76171 1.76765 1.77306 1.78795 1.79043 Alpha virt. eigenvalues -- 1.79654 1.80279 1.80554 1.81434 1.81858 Alpha virt. eigenvalues -- 1.82165 1.83520 1.84385 1.85869 1.87373 Alpha virt. eigenvalues -- 1.88551 1.89322 1.89668 1.90464 1.91426 Alpha virt. eigenvalues -- 1.91965 1.93477 1.94238 1.94588 1.96663 Alpha virt. eigenvalues -- 1.97705 1.98806 1.99279 2.00035 2.01377 Alpha virt. eigenvalues -- 2.01700 2.02673 2.03594 2.06035 2.07027 Alpha virt. eigenvalues -- 2.07841 2.08278 2.09332 2.09513 2.11313 Alpha virt. eigenvalues -- 2.12198 2.12623 2.12893 2.15335 2.15890 Alpha virt. eigenvalues -- 2.16055 2.17610 2.18429 2.19795 2.20515 Alpha virt. eigenvalues -- 2.21617 2.22035 2.23879 2.25099 2.26175 Alpha virt. eigenvalues -- 2.27462 2.28421 2.29374 2.29781 2.31410 Alpha virt. eigenvalues -- 2.32813 2.33632 2.35453 2.36116 2.36917 Alpha virt. eigenvalues -- 2.39851 2.42816 2.42941 2.43683 2.44710 Alpha virt. eigenvalues -- 2.45643 2.46124 2.48187 2.49664 2.52802 Alpha virt. eigenvalues -- 2.55961 2.58185 2.61543 2.63020 2.63657 Alpha virt. eigenvalues -- 2.66598 2.67549 2.70445 2.72124 2.72870 Alpha virt. eigenvalues -- 2.77704 2.78282 2.80821 2.82972 2.86639 Alpha virt. eigenvalues -- 2.88601 2.90685 2.94528 2.96039 3.00277 Alpha virt. eigenvalues -- 3.01743 3.03200 3.05825 3.07980 3.10411 Alpha virt. eigenvalues -- 3.13166 3.14782 3.16678 3.19200 3.22789 Alpha virt. eigenvalues -- 3.23511 3.24603 3.25739 3.26865 3.28775 Alpha virt. eigenvalues -- 3.30853 3.32998 3.33730 3.35077 3.37418 Alpha virt. eigenvalues -- 3.38491 3.38932 3.39955 3.40985 3.42749 Alpha virt. eigenvalues -- 3.43249 3.44516 3.45195 3.46183 3.47508 Alpha virt. eigenvalues -- 3.49712 3.50486 3.50569 3.51351 3.52523 Alpha virt. eigenvalues -- 3.54848 3.55357 3.56042 3.56547 3.57496 Alpha virt. eigenvalues -- 3.58010 3.59294 3.61000 3.62389 3.63069 Alpha virt. eigenvalues -- 3.64030 3.66136 3.66960 3.67941 3.68249 Alpha virt. eigenvalues -- 3.69161 3.69997 3.71180 3.72068 3.72652 Alpha virt. eigenvalues -- 3.74019 3.74445 3.75791 3.75953 3.77796 Alpha virt. eigenvalues -- 3.79172 3.80251 3.82815 3.83508 3.84903 Alpha virt. eigenvalues -- 3.86246 3.86468 3.86932 3.89046 3.90492 Alpha virt. eigenvalues -- 3.91418 3.92688 3.94994 3.95708 3.96253 Alpha virt. eigenvalues -- 3.96954 3.97612 3.99268 4.00755 4.01207 Alpha virt. eigenvalues -- 4.01568 4.04103 4.05036 4.06805 4.07208 Alpha virt. eigenvalues -- 4.07914 4.08601 4.09728 4.11197 4.13505 Alpha virt. eigenvalues -- 4.14769 4.16265 4.16868 4.17851 4.18463 Alpha virt. eigenvalues -- 4.20025 4.22161 4.23842 4.25988 4.27042 Alpha virt. eigenvalues -- 4.28193 4.29017 4.30180 4.31357 4.32880 Alpha virt. eigenvalues -- 4.35639 4.36603 4.38197 4.40419 4.42206 Alpha virt. eigenvalues -- 4.42549 4.43772 4.46507 4.48641 4.49390 Alpha virt. eigenvalues -- 4.52029 4.53523 4.54218 4.55421 4.56926 Alpha virt. eigenvalues -- 4.57338 4.58871 4.59761 4.61485 4.62366 Alpha virt. eigenvalues -- 4.62846 4.64036 4.66454 4.67827 4.69186 Alpha virt. eigenvalues -- 4.69636 4.70764 4.71723 4.74186 4.75245 Alpha virt. eigenvalues -- 4.75752 4.78928 4.81050 4.82451 4.82912 Alpha virt. eigenvalues -- 4.85001 4.87619 4.89671 4.90996 4.92244 Alpha virt. eigenvalues -- 4.92640 4.93887 4.95959 4.96421 4.99555 Alpha virt. eigenvalues -- 5.01863 5.03309 5.03382 5.04770 5.05516 Alpha virt. eigenvalues -- 5.08063 5.08923 5.09994 5.10206 5.12270 Alpha virt. eigenvalues -- 5.13065 5.14569 5.17106 5.18624 5.19793 Alpha virt. eigenvalues -- 5.21270 5.23265 5.24840 5.26696 5.27860 Alpha virt. eigenvalues -- 5.28232 5.30337 5.30815 5.33594 5.34068 Alpha virt. eigenvalues -- 5.35476 5.36357 5.41101 5.41253 5.42046 Alpha virt. eigenvalues -- 5.47192 5.48145 5.49522 5.51398 5.51826 Alpha virt. eigenvalues -- 5.53733 5.56267 5.58210 5.60899 5.62852 Alpha virt. eigenvalues -- 5.64686 5.67466 5.70367 5.71569 5.77373 Alpha virt. eigenvalues -- 5.80808 5.82874 5.83101 5.85972 5.86786 Alpha virt. eigenvalues -- 5.90625 5.93517 5.94587 5.96206 5.97025 Alpha virt. eigenvalues -- 5.99784 6.02089 6.05409 6.07970 6.09396 Alpha virt. eigenvalues -- 6.11522 6.16005 6.27879 6.35534 6.36426 Alpha virt. eigenvalues -- 6.39267 6.45010 6.50201 6.55254 6.57201 Alpha virt. eigenvalues -- 6.58901 6.60321 6.61733 6.66217 6.69871 Alpha virt. eigenvalues -- 6.72231 6.73655 6.77222 6.78201 6.85490 Alpha virt. eigenvalues -- 6.95980 7.04867 7.07856 7.09562 7.14350 Alpha virt. eigenvalues -- 7.18044 7.20591 7.27516 7.43301 7.49273 Alpha virt. eigenvalues -- 7.58738 7.63167 7.87095 8.01908 8.08633 Alpha virt. eigenvalues -- 8.50322 14.47209 15.82294 17.11666 17.60673 Alpha virt. eigenvalues -- 18.04502 18.30286 18.69117 19.65981 Beta occ. eigenvalues -- -19.30925 -19.28752 -10.35511 -10.30139 -10.29606 Beta occ. eigenvalues -- -10.28675 -10.28205 -10.27683 -1.22511 -0.97791 Beta occ. eigenvalues -- -0.90871 -0.85517 -0.79745 -0.79631 -0.68448 Beta occ. eigenvalues -- -0.66985 -0.59183 -0.56790 -0.55582 -0.54246 Beta occ. eigenvalues -- -0.51281 -0.50249 -0.49234 -0.48240 -0.46992 Beta occ. eigenvalues -- -0.46245 -0.45059 -0.44433 -0.42353 -0.41303 Beta occ. eigenvalues -- -0.38753 -0.32431 Beta virt. eigenvalues -- -0.03383 0.02955 0.03466 0.03751 0.04300 Beta virt. eigenvalues -- 0.05286 0.05450 0.05676 0.06198 0.06629 Beta virt. eigenvalues -- 0.07665 0.07941 0.08431 0.08606 0.10231 Beta virt. eigenvalues -- 0.10965 0.11389 0.11708 0.12180 0.12537 Beta virt. eigenvalues -- 0.13074 0.13368 0.13671 0.13962 0.14583 Beta virt. eigenvalues -- 0.14650 0.14925 0.15102 0.15948 0.16176 Beta virt. eigenvalues -- 0.16984 0.17059 0.17856 0.18118 0.18670 Beta virt. eigenvalues -- 0.19528 0.20727 0.21297 0.21758 0.22029 Beta virt. eigenvalues -- 0.22651 0.23005 0.23986 0.24291 0.24734 Beta virt. eigenvalues -- 0.25212 0.25750 0.26452 0.26728 0.27188 Beta virt. eigenvalues -- 0.27509 0.27797 0.28444 0.28925 0.29505 Beta virt. eigenvalues -- 0.30142 0.30516 0.31113 0.32007 0.32247 Beta virt. eigenvalues -- 0.32702 0.33137 0.33938 0.34219 0.34863 Beta virt. eigenvalues -- 0.35157 0.35331 0.36043 0.36701 0.37179 Beta virt. eigenvalues -- 0.37434 0.37680 0.38288 0.38565 0.39250 Beta virt. eigenvalues -- 0.39424 0.39695 0.40171 0.40480 0.41193 Beta virt. eigenvalues -- 0.41698 0.42176 0.42367 0.42875 0.43207 Beta virt. eigenvalues -- 0.43601 0.44165 0.44306 0.44612 0.44802 Beta virt. eigenvalues -- 0.45881 0.46122 0.46524 0.47568 0.47862 Beta virt. eigenvalues -- 0.48144 0.48617 0.49334 0.49672 0.49792 Beta virt. eigenvalues -- 0.51241 0.51512 0.51771 0.52487 0.52972 Beta virt. eigenvalues -- 0.53470 0.53931 0.54388 0.54694 0.55258 Beta virt. eigenvalues -- 0.56330 0.56884 0.56981 0.57551 0.58118 Beta virt. eigenvalues -- 0.58402 0.58928 0.59678 0.60652 0.61179 Beta virt. eigenvalues -- 0.61738 0.62677 0.62725 0.63049 0.63949 Beta virt. eigenvalues -- 0.64212 0.64715 0.65968 0.66645 0.66967 Beta virt. eigenvalues -- 0.67999 0.68266 0.69454 0.71025 0.71691 Beta virt. eigenvalues -- 0.72268 0.73089 0.73725 0.73966 0.75375 Beta virt. eigenvalues -- 0.76187 0.77427 0.77625 0.78510 0.78775 Beta virt. eigenvalues -- 0.79221 0.79377 0.80421 0.80962 0.81133 Beta virt. eigenvalues -- 0.81832 0.82299 0.82922 0.83710 0.84443 Beta virt. eigenvalues -- 0.84516 0.85567 0.86585 0.86886 0.87547 Beta virt. eigenvalues -- 0.88550 0.88664 0.88989 0.89571 0.90094 Beta virt. eigenvalues -- 0.90804 0.90979 0.92020 0.92547 0.92814 Beta virt. eigenvalues -- 0.93404 0.94405 0.95480 0.96005 0.96134 Beta virt. eigenvalues -- 0.96747 0.97429 0.98053 0.98411 0.98994 Beta virt. eigenvalues -- 1.00195 1.00556 1.01395 1.02757 1.03514 Beta virt. eigenvalues -- 1.03831 1.04460 1.05659 1.06032 1.06518 Beta virt. eigenvalues -- 1.07012 1.07534 1.07610 1.08074 1.08783 Beta virt. eigenvalues -- 1.09874 1.10128 1.11381 1.11970 1.13048 Beta virt. eigenvalues -- 1.13323 1.13666 1.14643 1.15210 1.15468 Beta virt. eigenvalues -- 1.16487 1.16924 1.17966 1.19020 1.19264 Beta virt. eigenvalues -- 1.20229 1.21111 1.21915 1.22344 1.23058 Beta virt. eigenvalues -- 1.23856 1.24131 1.25287 1.25782 1.26575 Beta virt. eigenvalues -- 1.27199 1.28289 1.28868 1.29271 1.30798 Beta virt. eigenvalues -- 1.31395 1.32450 1.34082 1.34645 1.35118 Beta virt. eigenvalues -- 1.35394 1.36300 1.36942 1.38173 1.39139 Beta virt. eigenvalues -- 1.39473 1.39868 1.40317 1.41323 1.42138 Beta virt. eigenvalues -- 1.43180 1.44699 1.45272 1.45934 1.46333 Beta virt. eigenvalues -- 1.46536 1.48323 1.49564 1.50366 1.51227 Beta virt. eigenvalues -- 1.51848 1.51999 1.52793 1.53805 1.54547 Beta virt. eigenvalues -- 1.55495 1.56158 1.56756 1.56973 1.57465 Beta virt. eigenvalues -- 1.57898 1.58818 1.59887 1.60201 1.60541 Beta virt. eigenvalues -- 1.62135 1.62341 1.62677 1.63002 1.63787 Beta virt. eigenvalues -- 1.64956 1.65669 1.66019 1.66532 1.67244 Beta virt. eigenvalues -- 1.67563 1.67755 1.68749 1.70420 1.70813 Beta virt. eigenvalues -- 1.71072 1.71643 1.72348 1.72706 1.74624 Beta virt. eigenvalues -- 1.75640 1.76376 1.76892 1.77369 1.78914 Beta virt. eigenvalues -- 1.79162 1.79785 1.80537 1.80743 1.81500 Beta virt. eigenvalues -- 1.82063 1.82344 1.83675 1.84665 1.86024 Beta virt. eigenvalues -- 1.87541 1.88723 1.89412 1.89766 1.90716 Beta virt. eigenvalues -- 1.91604 1.92177 1.93563 1.94397 1.94741 Beta virt. eigenvalues -- 1.96946 1.98005 1.98922 1.99506 2.00180 Beta virt. eigenvalues -- 2.01579 2.01862 2.02927 2.03692 2.06307 Beta virt. eigenvalues -- 2.07121 2.08038 2.08492 2.09512 2.09623 Beta virt. eigenvalues -- 2.11425 2.12312 2.12852 2.13010 2.15426 Beta virt. eigenvalues -- 2.15991 2.16278 2.17736 2.18562 2.20057 Beta virt. eigenvalues -- 2.20654 2.21740 2.22308 2.24228 2.25455 Beta virt. eigenvalues -- 2.26331 2.27642 2.28595 2.29474 2.29989 Beta virt. eigenvalues -- 2.31805 2.33224 2.33852 2.35812 2.36225 Beta virt. eigenvalues -- 2.37195 2.40054 2.43051 2.43131 2.43979 Beta virt. eigenvalues -- 2.44959 2.45807 2.46334 2.48548 2.49912 Beta virt. eigenvalues -- 2.53105 2.56364 2.58358 2.62049 2.63564 Beta virt. eigenvalues -- 2.63940 2.67079 2.67762 2.70825 2.72428 Beta virt. eigenvalues -- 2.73034 2.77943 2.78597 2.81297 2.83323 Beta virt. eigenvalues -- 2.87171 2.89074 2.91201 2.94971 2.96377 Beta virt. eigenvalues -- 3.00766 3.02118 3.03536 3.06111 3.08257 Beta virt. eigenvalues -- 3.10639 3.13441 3.15007 3.16978 3.19468 Beta virt. eigenvalues -- 3.23023 3.23826 3.24966 3.25915 3.27173 Beta virt. eigenvalues -- 3.28969 3.31150 3.33224 3.34110 3.35285 Beta virt. eigenvalues -- 3.37705 3.38789 3.39265 3.40257 3.41232 Beta virt. eigenvalues -- 3.42954 3.43533 3.44702 3.45455 3.46436 Beta virt. eigenvalues -- 3.47712 3.49995 3.50764 3.50936 3.51589 Beta virt. eigenvalues -- 3.52822 3.55285 3.55736 3.56266 3.56764 Beta virt. eigenvalues -- 3.57726 3.58136 3.59583 3.61205 3.62663 Beta virt. eigenvalues -- 3.63305 3.64247 3.66315 3.67300 3.68083 Beta virt. eigenvalues -- 3.68592 3.69459 3.70345 3.71372 3.72232 Beta virt. eigenvalues -- 3.73060 3.74208 3.74612 3.75986 3.76446 Beta virt. eigenvalues -- 3.78113 3.79441 3.80678 3.83068 3.83677 Beta virt. eigenvalues -- 3.85151 3.86434 3.86885 3.87104 3.89615 Beta virt. eigenvalues -- 3.90818 3.91617 3.93016 3.95147 3.95897 Beta virt. eigenvalues -- 3.96473 3.97101 3.97753 3.99522 4.00971 Beta virt. eigenvalues -- 4.01412 4.02059 4.04615 4.05246 4.07257 Beta virt. eigenvalues -- 4.07487 4.08086 4.08874 4.10008 4.11310 Beta virt. eigenvalues -- 4.14134 4.14972 4.16500 4.17264 4.18170 Beta virt. eigenvalues -- 4.18917 4.20337 4.22417 4.24110 4.26190 Beta virt. eigenvalues -- 4.27320 4.28459 4.29284 4.30380 4.31860 Beta virt. eigenvalues -- 4.33447 4.35852 4.36816 4.38466 4.40869 Beta virt. eigenvalues -- 4.42372 4.42671 4.44035 4.46655 4.48786 Beta virt. eigenvalues -- 4.49727 4.52254 4.53773 4.54421 4.55587 Beta virt. eigenvalues -- 4.57203 4.57618 4.59173 4.59983 4.61741 Beta virt. eigenvalues -- 4.62542 4.63186 4.64239 4.66647 4.67891 Beta virt. eigenvalues -- 4.69370 4.69816 4.70892 4.71903 4.74399 Beta virt. eigenvalues -- 4.75520 4.76027 4.79169 4.81209 4.82796 Beta virt. eigenvalues -- 4.83245 4.85215 4.87806 4.89851 4.91376 Beta virt. eigenvalues -- 4.92395 4.92902 4.94058 4.96215 4.96839 Beta virt. eigenvalues -- 4.99736 5.02085 5.03445 5.03767 5.04968 Beta virt. eigenvalues -- 5.05747 5.08345 5.09199 5.10150 5.10460 Beta virt. eigenvalues -- 5.12566 5.13249 5.14853 5.17335 5.18730 Beta virt. eigenvalues -- 5.19984 5.21505 5.23430 5.25000 5.26969 Beta virt. eigenvalues -- 5.28172 5.28307 5.30627 5.31041 5.33891 Beta virt. eigenvalues -- 5.34256 5.35681 5.36508 5.41336 5.41454 Beta virt. eigenvalues -- 5.42200 5.47334 5.48282 5.49747 5.51629 Beta virt. eigenvalues -- 5.52172 5.53917 5.56483 5.58498 5.61060 Beta virt. eigenvalues -- 5.63122 5.64913 5.67728 5.70785 5.72018 Beta virt. eigenvalues -- 5.77746 5.81790 5.83196 5.83383 5.86526 Beta virt. eigenvalues -- 5.86948 5.90875 5.93651 5.94954 5.96387 Beta virt. eigenvalues -- 5.97195 5.99958 6.02404 6.05497 6.08208 Beta virt. eigenvalues -- 6.09585 6.11683 6.16382 6.28526 6.36190 Beta virt. eigenvalues -- 6.37139 6.39514 6.45976 6.51178 6.55573 Beta virt. eigenvalues -- 6.57438 6.59102 6.60479 6.61843 6.67118 Beta virt. eigenvalues -- 6.70565 6.73608 6.74152 6.77549 6.78869 Beta virt. eigenvalues -- 6.85964 6.97988 7.05388 7.09531 7.10152 Beta virt. eigenvalues -- 7.15872 7.19272 7.21761 7.30206 7.44696 Beta virt. eigenvalues -- 7.50454 7.60455 7.65057 7.88312 8.04304 Beta virt. eigenvalues -- 8.09973 8.50835 14.48563 15.82601 17.12120 Beta virt. eigenvalues -- 17.60752 18.04532 18.30311 18.69735 19.66028 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.148026 0.433694 0.500944 0.435357 -0.854062 0.007391 2 H 0.433694 0.390569 -0.004781 -0.012363 -0.048854 -0.005629 3 H 0.500944 -0.004781 0.400908 0.007817 -0.111919 -0.046162 4 H 0.435357 -0.012363 0.007817 0.372701 -0.050261 0.009393 5 C -0.854062 -0.048854 -0.111919 -0.050261 6.554196 -0.525497 6 C 0.007391 -0.005629 -0.046162 0.009393 -0.525497 6.572882 7 H 0.014670 -0.014409 0.009977 0.001956 0.120722 0.123489 8 H -0.096356 -0.002148 -0.031885 -0.000899 -0.157291 0.610727 9 C -0.063264 0.009343 -0.001431 -0.005163 0.177331 -0.070741 10 H 0.003561 0.000557 0.000318 -0.000450 -0.011262 0.051233 11 H -0.003101 0.000361 0.000516 -0.000216 0.001462 -0.100247 12 C -0.003646 0.000183 -0.002004 0.000159 -0.031853 0.010946 13 H 0.000568 0.000040 -0.000106 -0.000005 -0.005668 0.006465 14 H 0.000499 0.000042 -0.000331 0.000028 -0.009084 0.001779 15 H -0.000153 -0.000134 0.000239 0.000162 0.013639 -0.027300 16 C -0.117304 -0.016510 0.005596 -0.027263 -0.555868 0.016939 17 H 0.028305 -0.000769 0.003854 0.000299 -0.132520 -0.020976 18 H -0.020086 0.002345 -0.002466 -0.005010 0.064162 0.001805 19 H -0.040100 -0.001279 -0.004109 -0.009500 -0.060338 0.021621 20 O 0.053969 -0.002528 0.018933 0.007873 -0.630205 0.165643 21 O 0.000937 0.001465 -0.003728 -0.002279 -0.059069 0.136541 7 8 9 10 11 12 1 C 0.014670 -0.096356 -0.063264 0.003561 -0.003101 -0.003646 2 H -0.014409 -0.002148 0.009343 0.000557 0.000361 0.000183 3 H 0.009977 -0.031885 -0.001431 0.000318 0.000516 -0.002004 4 H 0.001956 -0.000899 -0.005163 -0.000450 -0.000216 0.000159 5 C 0.120722 -0.157291 0.177331 -0.011262 0.001462 -0.031853 6 C 0.123489 0.610727 -0.070741 0.051233 -0.100247 0.010946 7 H 0.524896 -0.102832 -0.016337 0.000900 -0.034772 0.015706 8 H -0.102832 0.582798 -0.136486 0.003850 0.020596 -0.007277 9 C -0.016337 -0.136486 6.311640 0.074894 0.388331 -0.168991 10 H 0.000900 0.003850 0.074894 0.377918 -0.034770 0.002386 11 H -0.034772 0.020596 0.388331 -0.034770 0.574433 -0.128418 12 C 0.015706 -0.007277 -0.168991 0.002386 -0.128418 6.078149 13 H -0.000505 0.002474 -0.031737 -0.000199 -0.005007 0.415054 14 H 0.000721 -0.000663 -0.059584 -0.000698 -0.029037 0.495679 15 H 0.001231 -0.006415 0.018105 -0.006789 0.007713 0.356937 16 C 0.020375 0.033743 -0.052786 -0.007615 0.011447 -0.003713 17 H 0.004885 -0.002040 -0.000819 -0.004982 -0.000977 -0.002073 18 H -0.018009 0.004956 0.010354 0.000747 -0.000976 0.000434 19 H 0.001880 0.002234 -0.000235 0.000063 -0.000689 -0.000050 20 O -0.018049 0.022362 0.083999 0.042064 0.019945 0.000717 21 O -0.002370 0.016030 -0.287195 0.058373 -0.057301 -0.001711 13 14 15 16 17 18 1 C 0.000568 0.000499 -0.000153 -0.117304 0.028305 -0.020086 2 H 0.000040 0.000042 -0.000134 -0.016510 -0.000769 0.002345 3 H -0.000106 -0.000331 0.000239 0.005596 0.003854 -0.002466 4 H -0.000005 0.000028 0.000162 -0.027263 0.000299 -0.005010 5 C -0.005668 -0.009084 0.013639 -0.555868 -0.132520 0.064162 6 C 0.006465 0.001779 -0.027300 0.016939 -0.020976 0.001805 7 H -0.000505 0.000721 0.001231 0.020375 0.004885 -0.018009 8 H 0.002474 -0.000663 -0.006415 0.033743 -0.002040 0.004956 9 C -0.031737 -0.059584 0.018105 -0.052786 -0.000819 0.010354 10 H -0.000199 -0.000698 -0.006789 -0.007615 -0.004982 0.000747 11 H -0.005007 -0.029037 0.007713 0.011447 -0.000977 -0.000976 12 C 0.415054 0.495679 0.356937 -0.003713 -0.002073 0.000434 13 H 0.341760 0.007810 0.002918 -0.000103 -0.000117 -0.000137 14 H 0.007810 0.395207 -0.004749 0.000849 0.000026 0.000023 15 H 0.002918 -0.004749 0.352475 -0.001859 -0.000680 -0.000065 16 C -0.000103 0.000849 -0.001859 6.670482 0.471319 0.342583 17 H -0.000117 0.000026 -0.000680 0.471319 0.371792 -0.015029 18 H -0.000137 0.000023 -0.000065 0.342583 -0.015029 0.375981 19 H 0.000059 -0.000009 -0.000158 0.467806 0.000216 0.009873 20 O -0.000090 0.001269 0.000524 0.116339 0.010902 -0.010822 21 O 0.000965 -0.000467 -0.003309 -0.034681 0.010646 -0.002582 19 20 21 1 C -0.040100 0.053969 0.000937 2 H -0.001279 -0.002528 0.001465 3 H -0.004109 0.018933 -0.003728 4 H -0.009500 0.007873 -0.002279 5 C -0.060338 -0.630205 -0.059069 6 C 0.021621 0.165643 0.136541 7 H 0.001880 -0.018049 -0.002370 8 H 0.002234 0.022362 0.016030 9 C -0.000235 0.083999 -0.287195 10 H 0.000063 0.042064 0.058373 11 H -0.000689 0.019945 -0.057301 12 C -0.000050 0.000717 -0.001711 13 H 0.000059 -0.000090 0.000965 14 H -0.000009 0.001269 -0.000467 15 H -0.000158 0.000524 -0.003309 16 C 0.467806 0.116339 -0.034681 17 H 0.000216 0.010902 0.010646 18 H 0.009873 -0.010822 -0.002582 19 H 0.370002 -0.009191 0.008326 20 O -0.009191 9.033662 -0.298520 21 O 0.008326 -0.298520 9.095043 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.022043 -0.005150 0.000801 0.005015 -0.031983 0.009460 2 H -0.005150 0.000802 0.000971 -0.001948 0.009452 -0.004100 3 H 0.000801 0.000971 0.000339 -0.000985 -0.002756 0.001780 4 H 0.005015 -0.001948 -0.000985 0.003545 -0.011531 0.003544 5 C -0.031983 0.009452 -0.002756 -0.011531 0.105696 -0.018189 6 C 0.009460 -0.004100 0.001780 0.003544 -0.018189 0.002849 7 H -0.000480 0.000715 -0.000613 -0.000104 0.001342 0.021337 8 H 0.001133 -0.000994 0.000098 0.000685 -0.014497 0.010142 9 C -0.012951 0.001434 -0.001004 -0.001902 0.035201 -0.092519 10 H 0.000779 -0.000248 -0.000070 0.000150 -0.005140 0.003377 11 H -0.001968 0.000167 -0.000099 -0.000208 0.002100 -0.002482 12 C -0.000391 0.000043 0.000194 -0.000030 0.002498 0.004412 13 H -0.000055 -0.000004 0.000020 -0.000011 0.000212 0.001983 14 H 0.000181 -0.000005 0.000022 0.000018 0.000452 -0.000362 15 H -0.000253 0.000050 -0.000035 -0.000052 0.000698 0.000794 16 C 0.002356 -0.000440 -0.000233 0.000394 -0.008796 0.019314 17 H 0.000307 -0.000053 0.000085 0.000124 -0.001340 -0.001732 18 H -0.000082 -0.000163 0.000120 -0.000051 -0.000276 -0.000945 19 H -0.001052 0.000123 -0.000075 -0.000476 0.003151 0.000032 20 O 0.004102 -0.000667 -0.000225 0.003279 -0.015299 -0.011245 21 O 0.007906 -0.000582 0.000598 0.000657 -0.003639 0.033400 7 8 9 10 11 12 1 C -0.000480 0.001133 -0.012951 0.000779 -0.001968 -0.000391 2 H 0.000715 -0.000994 0.001434 -0.000248 0.000167 0.000043 3 H -0.000613 0.000098 -0.001004 -0.000070 -0.000099 0.000194 4 H -0.000104 0.000685 -0.001902 0.000150 -0.000208 -0.000030 5 C 0.001342 -0.014497 0.035201 -0.005140 0.002100 0.002498 6 C 0.021337 0.010142 -0.092519 0.003377 -0.002482 0.004412 7 H 0.011570 -0.000318 -0.005473 0.000544 0.002400 0.000478 8 H -0.000318 0.004198 -0.007761 -0.000609 -0.001977 -0.001317 9 C -0.005473 -0.007761 0.799019 -0.012890 0.031112 -0.006418 10 H 0.000544 -0.000609 -0.012890 -0.090349 -0.002768 0.001901 11 H 0.002400 -0.001977 0.031112 -0.002768 -0.026987 0.010060 12 C 0.000478 -0.001317 -0.006418 0.001901 0.010060 -0.010259 13 H -0.000019 0.000360 -0.007731 -0.000507 0.001135 0.012052 14 H 0.000080 0.000174 0.000478 0.002666 -0.000131 -0.003433 15 H 0.000134 -0.000276 -0.000494 0.000837 -0.000168 -0.000538 16 C -0.002184 0.002007 -0.022666 0.001003 -0.001554 0.000332 17 H -0.000109 -0.000042 0.005056 -0.001406 0.000245 0.000013 18 H -0.000151 -0.000018 -0.000203 0.000233 0.000080 0.000004 19 H -0.000036 0.000048 0.000954 -0.000325 0.000028 0.000102 20 O 0.000473 -0.001869 0.043204 -0.004444 0.001383 0.000221 21 O -0.000203 0.007482 -0.167806 -0.017544 -0.007457 -0.004237 13 14 15 16 17 18 1 C -0.000055 0.000181 -0.000253 0.002356 0.000307 -0.000082 2 H -0.000004 -0.000005 0.000050 -0.000440 -0.000053 -0.000163 3 H 0.000020 0.000022 -0.000035 -0.000233 0.000085 0.000120 4 H -0.000011 0.000018 -0.000052 0.000394 0.000124 -0.000051 5 C 0.000212 0.000452 0.000698 -0.008796 -0.001340 -0.000276 6 C 0.001983 -0.000362 0.000794 0.019314 -0.001732 -0.000945 7 H -0.000019 0.000080 0.000134 -0.002184 -0.000109 -0.000151 8 H 0.000360 0.000174 -0.000276 0.002007 -0.000042 -0.000018 9 C -0.007731 0.000478 -0.000494 -0.022666 0.005056 -0.000203 10 H -0.000507 0.002666 0.000837 0.001003 -0.001406 0.000233 11 H 0.001135 -0.000131 -0.000168 -0.001554 0.000245 0.000080 12 C 0.012052 -0.003433 -0.000538 0.000332 0.000013 0.000004 13 H 0.012778 -0.000520 0.000519 -0.000021 -0.000061 0.000001 14 H -0.000520 0.001492 0.000764 0.000187 0.000101 -0.000015 15 H 0.000519 0.000764 0.004927 -0.000143 0.000012 0.000011 16 C -0.000021 0.000187 -0.000143 -0.000335 -0.000062 0.000629 17 H -0.000061 0.000101 0.000012 -0.000062 0.003134 -0.000384 18 H 0.000001 -0.000015 0.000011 0.000629 -0.000384 -0.000179 19 H 0.000007 -0.000011 0.000010 -0.000959 -0.000734 0.000379 20 O -0.000285 -0.000355 -0.000314 -0.005208 0.001249 -0.000402 21 O 0.000790 0.001098 0.000002 0.010708 -0.003832 0.000658 19 20 21 1 C -0.001052 0.004102 0.007906 2 H 0.000123 -0.000667 -0.000582 3 H -0.000075 -0.000225 0.000598 4 H -0.000476 0.003279 0.000657 5 C 0.003151 -0.015299 -0.003639 6 C 0.000032 -0.011245 0.033400 7 H -0.000036 0.000473 -0.000203 8 H 0.000048 -0.001869 0.007482 9 C 0.000954 0.043204 -0.167806 10 H -0.000325 -0.004444 -0.017544 11 H 0.000028 0.001383 -0.007457 12 C 0.000102 0.000221 -0.004237 13 H 0.000007 -0.000285 0.000790 14 H -0.000011 -0.000355 0.001098 15 H 0.000010 -0.000314 0.000002 16 C -0.000959 -0.005208 0.010708 17 H -0.000734 0.001249 -0.003832 18 H 0.000379 -0.000402 0.000658 19 H 0.000444 -0.001825 0.000229 20 O -0.001825 0.109252 -0.049230 21 O 0.000229 -0.049230 0.582188 Mulliken charges and spin densities: 1 2 1 C -1.429850 -0.000282 2 H 0.270806 -0.000596 3 H 0.259822 -0.001067 4 H 0.277663 0.000113 5 C 2.312238 0.047359 6 C -0.940302 -0.019149 7 H 0.365875 0.029384 8 H 0.244522 -0.003349 9 C -0.179227 0.576641 10 H 0.449901 -0.124809 11 H 0.370706 0.002914 12 C -1.026615 0.005688 13 H 0.265559 0.020643 14 H 0.200687 0.002882 15 H 0.297667 0.006484 16 C -1.339772 -0.005670 17 H 0.278737 0.000574 18 H 0.261918 -0.000754 19 H 0.243576 0.000015 20 O -0.608797 0.071796 21 O -0.575113 0.391185 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.621560 -0.001832 5 C 2.312238 0.047359 6 C -0.329905 0.006886 9 C 0.191479 0.579555 12 C -0.262702 0.035697 16 C -0.555541 -0.005836 20 O -0.608797 0.071796 21 O -0.125212 0.266375 Electronic spatial extent (au): = 1090.9323 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4637 Y= -2.8302 Z= 1.5236 Tot= 3.2476 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9128 YY= -54.6266 ZZ= -51.4576 XY= -0.7631 XZ= 0.1588 YZ= 1.9986 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0862 YY= -3.6276 ZZ= -0.4586 XY= -0.7631 XZ= 0.1588 YZ= 1.9986 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3076 YYY= -0.3485 ZZZ= -3.1202 XYY= 0.9036 XXY= 4.3082 XXZ= -0.6308 XZZ= -0.8535 YZZ= 0.1069 YYZ= 2.1969 XYZ= -0.3025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -866.6119 YYYY= -344.1477 ZZZZ= -243.9982 XXXY= 0.3847 XXXZ= -6.4895 YYYX= 1.1543 YYYZ= -4.0141 ZZZX= -2.7934 ZZZY= -1.0977 XXYY= -198.2234 XXZZ= -189.8460 YYZZ= -95.3637 XXYZ= -0.6947 YYXZ= -0.5709 ZZXY= -2.1476 N-N= 4.225434513854D+02 E-N=-1.747384647642D+03 KE= 3.844493954338D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00172 -1.93407 -0.69012 -0.64514 2 H(1) -0.00020 -0.89491 -0.31932 -0.29851 3 H(1) 0.00001 0.05709 0.02037 0.01904 4 H(1) 0.00005 0.21071 0.07519 0.07029 5 C(13) 0.00118 1.32897 0.47421 0.44330 6 C(13) -0.00072 -0.80956 -0.28887 -0.27004 7 H(1) 0.01725 77.10211 27.51195 25.71850 8 H(1) 0.00008 0.34741 0.12397 0.11588 9 C(13) 0.07484 84.13291 30.02071 28.06372 10 H(1) -0.02250 -100.56749 -35.88498 -33.54570 11 H(1) -0.00370 -16.53472 -5.90000 -5.51539 12 C(13) -0.00749 -8.41589 -3.00300 -2.80724 13 H(1) 0.01732 77.39924 27.61797 25.81761 14 H(1) 0.00193 8.64351 3.08422 2.88317 15 H(1) 0.00399 17.81912 6.35830 5.94382 16 C(13) -0.00095 -1.06392 -0.37963 -0.35489 17 H(1) -0.00007 -0.32222 -0.11498 -0.10748 18 H(1) -0.00012 -0.54484 -0.19441 -0.18174 19 H(1) 0.00032 1.44668 0.51621 0.48256 20 O(17) 0.01884 -11.42080 -4.07522 -3.80957 21 O(17) 0.03665 -22.21897 -7.92828 -7.41145 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001419 0.001506 -0.002925 2 Atom 0.001618 0.000562 -0.002181 3 Atom 0.000198 0.000824 -0.001022 4 Atom 0.003035 -0.000861 -0.002174 5 Atom 0.016940 0.010077 -0.027018 6 Atom -0.011170 0.029156 -0.017986 7 Atom -0.002324 0.003888 -0.001565 8 Atom -0.004486 0.005806 -0.001320 9 Atom -0.265649 0.448304 -0.182655 10 Atom 0.002520 0.074548 -0.077068 11 Atom -0.038519 -0.004295 0.042813 12 Atom 0.011959 0.000442 -0.012402 13 Atom 0.002947 0.002167 -0.005114 14 Atom 0.012428 -0.005811 -0.006618 15 Atom -0.000403 -0.004669 0.005072 16 Atom 0.001234 -0.003848 0.002613 17 Atom 0.000202 -0.004463 0.004261 18 Atom 0.001438 -0.001520 0.000082 19 Atom 0.003567 -0.002838 -0.000729 20 Atom 0.254294 -0.025809 -0.228486 21 Atom 0.420356 0.397930 -0.818286 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003672 -0.001389 0.000480 2 Atom -0.002600 -0.000587 0.000026 3 Atom -0.002519 -0.002474 0.002002 4 Atom -0.002419 -0.001035 0.000155 5 Atom 0.030363 -0.015484 -0.015826 6 Atom 0.004593 -0.004530 -0.009625 7 Atom -0.006387 0.002335 -0.003805 8 Atom -0.002941 -0.003309 0.006187 9 Atom 0.244929 -0.110820 -0.352396 10 Atom 0.138385 -0.067721 -0.083698 11 Atom 0.009253 -0.010074 0.010210 12 Atom 0.019543 0.005139 0.001061 13 Atom 0.006565 0.002487 -0.000767 14 Atom -0.001658 0.002088 -0.001082 15 Atom 0.003696 0.008691 0.003816 16 Atom -0.000691 0.006563 -0.000489 17 Atom 0.001259 0.006684 -0.000868 18 Atom -0.001066 0.003275 -0.001556 19 Atom -0.000055 0.003671 -0.000533 20 Atom 0.323120 0.009441 -0.035866 21 Atom 1.328925 -0.356241 -0.342920 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0035 -0.465 -0.166 -0.155 0.4193 0.2248 0.8796 1 C(13) Bbb -0.0019 -0.253 -0.090 -0.084 0.5736 0.6853 -0.4486 Bcc 0.0053 0.717 0.256 0.239 0.7036 -0.6927 -0.1584 Baa -0.0024 -1.264 -0.451 -0.422 0.3066 0.2637 0.9146 2 H(1) Bbb -0.0014 -0.753 -0.269 -0.251 0.5525 0.7331 -0.3966 Bcc 0.0038 2.017 0.720 0.673 0.7751 -0.6269 -0.0791 Baa -0.0030 -1.580 -0.564 -0.527 0.6101 -0.0130 0.7922 3 H(1) Bbb -0.0018 -0.962 -0.343 -0.321 0.5073 0.7744 -0.3780 Bcc 0.0048 2.542 0.907 0.848 -0.6086 0.6325 0.4791 Baa -0.0025 -1.342 -0.479 -0.447 0.3394 0.4181 0.8426 4 H(1) Bbb -0.0018 -0.978 -0.349 -0.326 0.2904 0.8055 -0.5166 Bcc 0.0043 2.319 0.828 0.774 0.8947 -0.4201 -0.1520 Baa -0.0334 -4.488 -1.602 -1.497 0.1458 0.2467 0.9581 5 C(13) Bbb -0.0169 -2.271 -0.810 -0.758 -0.6858 0.7232 -0.0818 Bcc 0.0504 6.760 2.412 2.255 0.7130 0.6451 -0.2746 Baa -0.0212 -2.846 -1.016 -0.949 0.3511 0.1448 0.9251 6 C(13) Bbb -0.0105 -1.411 -0.503 -0.471 0.9279 -0.1858 -0.3231 Bcc 0.0317 4.257 1.519 1.420 0.1251 0.9719 -0.1996 Baa -0.0063 -3.372 -1.203 -1.125 0.8457 0.5335 0.0117 7 H(1) Bbb -0.0033 -1.782 -0.636 -0.594 -0.2064 0.3068 0.9291 Bcc 0.0097 5.154 1.839 1.719 -0.4921 0.7882 -0.3696 Baa -0.0067 -3.562 -1.271 -1.188 0.7713 -0.1274 0.6236 8 H(1) Bbb -0.0039 -2.075 -0.740 -0.692 -0.5760 -0.5567 0.5986 Bcc 0.0106 5.637 2.011 1.880 -0.2709 0.8209 0.5027 Baa -0.3425 -45.961 -16.400 -15.331 0.8588 -0.0383 0.5109 9 C(13) Bbb -0.3396 -45.565 -16.259 -15.199 -0.4336 0.4768 0.7646 Bcc 0.6821 91.526 32.659 30.530 0.2729 0.8782 -0.3929 Baa -0.1164 -62.121 -22.166 -20.721 0.3501 0.1514 0.9244 10 H(1) Bbb -0.1040 -55.511 -19.808 -18.517 0.7378 -0.6526 -0.1725 Bcc 0.2205 117.632 41.974 39.238 0.5771 0.7424 -0.3402 Baa -0.0427 -22.756 -8.120 -7.591 0.9525 -0.2682 0.1443 11 H(1) Bbb -0.0031 -1.632 -0.582 -0.544 0.2887 0.9460 -0.1472 Bcc 0.0457 24.389 8.702 8.135 -0.0971 0.1818 0.9785 Baa -0.0159 -2.129 -0.760 -0.710 -0.5299 0.5957 0.6036 12 C(13) Bbb -0.0113 -1.514 -0.540 -0.505 0.2845 -0.5456 0.7883 Bcc 0.0271 3.643 1.300 1.215 0.7989 0.5894 0.1196 Baa -0.0070 -3.713 -1.325 -1.239 -0.4635 0.3999 0.7907 13 H(1) Bbb -0.0023 -1.223 -0.436 -0.408 -0.4944 0.6238 -0.6053 Bcc 0.0093 4.936 1.761 1.646 0.7353 0.6715 0.0914 Baa -0.0074 -3.950 -1.410 -1.318 -0.0450 0.5289 0.8475 14 H(1) Bbb -0.0054 -2.891 -1.032 -0.964 0.1391 0.8434 -0.5189 Bcc 0.0128 6.841 2.441 2.282 0.9893 -0.0945 0.1115 Baa -0.0073 -3.869 -1.381 -1.291 0.7565 -0.5423 -0.3656 15 H(1) Bbb -0.0058 -3.075 -1.097 -1.026 0.3113 0.7902 -0.5280 Bcc 0.0130 6.944 2.478 2.316 0.5752 0.2856 0.7666 Baa -0.0047 -0.633 -0.226 -0.211 0.7337 0.2225 -0.6420 16 C(13) Bbb -0.0039 -0.518 -0.185 -0.173 -0.1223 0.9727 0.1973 Bcc 0.0086 1.151 0.411 0.384 0.6684 -0.0663 0.7409 Baa -0.0061 -3.278 -1.170 -1.093 -0.5956 0.6728 0.4388 17 H(1) Bbb -0.0031 -1.640 -0.585 -0.547 0.5386 0.7398 -0.4033 Bcc 0.0092 4.918 1.755 1.640 0.5960 0.0039 0.8030 Baa -0.0029 -1.546 -0.552 -0.516 -0.4397 0.5014 0.7452 18 H(1) Bbb -0.0017 -0.929 -0.332 -0.310 0.5229 0.8175 -0.2415 Bcc 0.0046 2.475 0.883 0.826 0.7303 -0.2834 0.6216 Baa -0.0033 -1.748 -0.624 -0.583 -0.3272 0.7125 0.6207 19 H(1) Bbb -0.0024 -1.284 -0.458 -0.428 0.3782 0.7007 -0.6050 Bcc 0.0057 3.033 1.082 1.012 0.8660 -0.0368 0.4988 Baa -0.2688 19.448 6.939 6.487 -0.4037 0.6342 0.6594 20 O(17) Bbb -0.1978 14.316 5.108 4.775 0.3730 -0.5440 0.7516 Bcc 0.4666 -33.764 -12.048 -11.262 0.8354 0.5494 -0.0170 Baa -0.9238 66.843 23.851 22.297 0.6801 -0.5615 0.4715 21 O(17) Bbb -0.9066 65.604 23.409 21.883 -0.2231 0.4540 0.8626 Bcc 1.8304 -132.447 -47.260 -44.180 0.6984 0.6918 -0.1835 --------------------------------------------------------------------------------- 1\1\GINC-NODE213\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,1.997845041,-1.0518446158,-0.6975959365\H,2.1910077124,- 1.961200623,-0.1291506882\H,1.6590558698,-1.3305755778,-1.6947919044\H ,2.9297529555,-0.4953661068,-0.7887317419\C,0.9459166847,-0.2145151881 ,0.0087240209\C,-0.3787467826,-1.0046483695,0.1563613551\H,-0.22972615 84,-1.7722943484,0.9222913731\H,-0.5675027432,-1.5144580958,-0.7898764 131\C,-1.5536885022,-0.1287691868,0.5013387013\H,-1.0664141945,1.03647 99045,0.0363636806\H,-1.6439346905,0.1061051659,1.5605052075\C,-2.8598 641599,-0.4099463358,-0.1850647945\H,-3.2514210561,-1.3882946961,0.113 7015947\H,-3.6131175849,0.3363044168,0.0633376608\H,-2.7348204062,-0.4 258058228,-1.2684795831\C,1.4593008713,0.3068781558,1.3439181541\H,0.7 091712573,0.8972888979,1.8639074726\H,1.7448759594,-0.5329682624,1.977 7637503\H,2.3347771027,0.9351407314,1.1838013336\O,0.6732829466,0.8517 23858,-0.9081190789\O,-0.2016011223,1.7600640988,-0.330696164\\Version =EM64L-G09RevD.01\State=2-A\HF=-386.7806136\S2=0.758263\S2-1=0.\S2A=0. 750039\RMSD=7.498e-09\RMSF=1.765e-06\Dipole=-0.1868296,-1.1109267,0.60 28522\Quadrupole=3.0330254,-2.6831798,-0.3498456,-0.5911776,0.1232192, 1.4927708\PG=C01 [X(C6H13O2)]\\@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 7 days 12 hours 26 minutes 39.8 seconds. File lengths (MBytes): RWF= 1023 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 20:16:46 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-ts01.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.997845041,-1.0518446158,-0.6975959365 H,0,2.1910077124,-1.961200623,-0.1291506882 H,0,1.6590558698,-1.3305755778,-1.6947919044 H,0,2.9297529555,-0.4953661068,-0.7887317419 C,0,0.9459166847,-0.2145151881,0.0087240209 C,0,-0.3787467826,-1.0046483695,0.1563613551 H,0,-0.2297261584,-1.7722943484,0.9222913731 H,0,-0.5675027432,-1.5144580958,-0.7898764131 C,0,-1.5536885022,-0.1287691868,0.5013387013 H,0,-1.0664141945,1.0364799045,0.0363636806 H,0,-1.6439346905,0.1061051659,1.5605052075 C,0,-2.8598641599,-0.4099463358,-0.1850647945 H,0,-3.2514210561,-1.3882946961,0.1137015947 H,0,-3.6131175849,0.3363044168,0.0633376608 H,0,-2.7348204062,-0.4258058228,-1.2684795831 C,0,1.4593008713,0.3068781558,1.3439181541 H,0,0.7091712573,0.8972888979,1.8639074726 H,0,1.7448759594,-0.5329682624,1.9777637503 H,0,2.3347771027,0.9351407314,1.1838013336 O,0,0.6732829466,0.851723858,-0.9081190789 O,0,-0.2016011223,1.7600640988,-0.330696164 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0894 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0892 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5187 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5495 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5225 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.4324 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0946 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0913 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5055 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5021 calculate D2E/DX2 analytically ! ! R13 R(10,21) 1.1858 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0953 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0907 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.087 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0903 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0894 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.3871 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6094 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5624 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.8934 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6742 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.5705 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.4772 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.8125 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 111.2905 calculate D2E/DX2 analytically ! ! A9 A(1,5,20) 104.1551 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 112.2926 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 106.132 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 111.7513 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.9331 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.6667 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 113.1009 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.6172 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.7266 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.6017 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 114.4025 calculate D2E/DX2 analytically ! ! A20 A(6,9,12) 117.7109 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 114.3865 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 110.6958 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.6512 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 110.912 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.613 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.3935 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 108.4107 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 111.8886 calculate D2E/DX2 analytically ! ! A29 A(5,16,18) 109.5336 calculate D2E/DX2 analytically ! ! A30 A(5,16,19) 109.8508 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 108.7257 calculate D2E/DX2 analytically ! ! A32 A(17,16,19) 108.1577 calculate D2E/DX2 analytically ! ! A33 A(18,16,19) 108.6143 calculate D2E/DX2 analytically ! ! A34 A(5,20,21) 109.9414 calculate D2E/DX2 analytically ! ! A35 A(10,21,20) 100.9096 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -59.6129 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,16) 66.0962 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,20) -173.3426 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.2734 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,16) -174.0175 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,20) -53.4563 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -179.3818 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,16) -53.6727 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,20) 66.8885 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 72.669 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -43.2393 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -164.4801 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) -52.4769 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) -168.3853 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) 70.374 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) -174.8556 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) 69.236 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) -52.0047 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -179.2676 calculate D2E/DX2 analytically ! ! D20 D(1,5,16,18) -58.6274 calculate D2E/DX2 analytically ! ! D21 D(1,5,16,19) 60.5929 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) -54.3843 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) 66.2559 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) -174.5238 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) 64.7522 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) -174.6076 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -55.3873 calculate D2E/DX2 analytically ! ! D28 D(1,5,20,21) -175.0722 calculate D2E/DX2 analytically ! ! D29 D(6,5,20,21) 67.9012 calculate D2E/DX2 analytically ! ! D30 D(16,5,20,21) -54.8206 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,11) -82.5546 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,12) 138.8181 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) 38.7321 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,12) -99.8952 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 157.304 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,12) 18.6767 calculate D2E/DX2 analytically ! ! D37 D(6,9,12,13) 65.5719 calculate D2E/DX2 analytically ! ! D38 D(6,9,12,14) -174.5618 calculate D2E/DX2 analytically ! ! D39 D(6,9,12,15) -53.5349 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -73.0618 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 46.8044 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 167.8314 calculate D2E/DX2 analytically ! ! D43 D(5,20,21,10) -51.2252 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 1.997845 -1.051845 -0.697596 2 1 0 2.191008 -1.961201 -0.129151 3 1 0 1.659056 -1.330576 -1.694792 4 1 0 2.929753 -0.495366 -0.788732 5 6 0 0.945917 -0.214515 0.008724 6 6 0 -0.378747 -1.004648 0.156361 7 1 0 -0.229726 -1.772294 0.922291 8 1 0 -0.567503 -1.514458 -0.789876 9 6 0 -1.553689 -0.128769 0.501339 10 1 0 -1.066414 1.036480 0.036364 11 1 0 -1.643935 0.106105 1.560505 12 6 0 -2.859864 -0.409946 -0.185065 13 1 0 -3.251421 -1.388295 0.113702 14 1 0 -3.613118 0.336304 0.063338 15 1 0 -2.734820 -0.425806 -1.268480 16 6 0 1.459301 0.306878 1.343918 17 1 0 0.709171 0.897289 1.863907 18 1 0 1.744876 -0.532968 1.977764 19 1 0 2.334777 0.935141 1.183801 20 8 0 0.673283 0.851724 -0.908119 21 8 0 -0.201601 1.760064 -0.330696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089665 0.000000 3 H 1.089435 1.769716 0.000000 4 H 1.089232 1.769029 1.770082 0.000000 5 C 1.518737 2.149458 2.157806 2.156483 0.000000 6 C 2.525799 2.756837 2.772298 3.478324 1.549465 7 H 2.846956 2.645972 3.257566 3.813195 2.154859 8 H 2.608359 2.871501 2.410446 3.642712 2.148965 9 C 3.860428 4.216405 4.072966 4.679735 2.549127 10 H 3.780143 4.429930 4.003503 4.358519 2.369647 11 H 4.438742 4.672844 4.854972 5.176804 3.036141 12 C 4.926668 5.284016 4.852574 5.821630 3.815719 13 H 5.322236 5.477885 5.233236 6.310200 4.359636 14 H 5.829998 6.245274 5.802182 6.650327 4.592513 15 H 4.807905 5.283871 4.506273 5.685278 3.901758 16 C 2.510764 2.801697 3.457588 2.711830 1.522550 17 H 3.467146 3.786698 4.304649 3.729204 2.175744 18 H 2.736928 2.584177 3.759150 3.009791 2.148689 19 H 2.757044 3.183285 3.725100 2.508233 2.152080 20 O 2.328596 3.289806 2.520522 2.630696 1.432409 21 O 3.588734 4.428658 3.856793 3.886147 2.308889 6 7 8 9 10 6 C 0.000000 7 H 1.094594 0.000000 8 H 1.091284 1.764112 0.000000 9 C 1.505544 2.152034 2.135400 0.000000 10 H 2.157195 3.061720 2.727429 1.345899 0.000000 11 H 2.192281 2.436327 3.051102 1.088643 1.876735 12 C 2.574138 3.162255 2.615466 1.502100 2.314658 13 H 2.898493 3.151494 2.834747 2.149177 3.264930 14 H 3.502565 4.078152 3.664569 2.156244 2.641339 15 H 2.813594 3.589987 2.472143 2.148385 2.573806 16 C 2.551237 2.711741 3.460965 3.158771 2.936197 17 H 2.777885 2.982422 3.806440 2.833712 2.551861 18 H 2.837210 2.559102 3.737680 3.636445 3.759728 19 H 3.490219 3.738351 4.280090 4.088744 3.590959 20 O 2.384534 3.324349 2.674387 2.811999 1.988147 21 O 2.812871 3.748110 3.326744 2.467410 1.185837 11 12 13 14 15 11 H 0.000000 12 C 2.189020 0.000000 13 H 2.628780 1.095328 0.000000 14 H 2.484388 1.089029 1.762839 0.000000 15 H 3.078330 1.090722 1.761728 1.768037 0.000000 16 C 3.117257 4.637544 5.155380 5.231652 4.995208 17 H 2.501026 4.318005 4.896264 4.715818 4.839784 18 H 3.473695 5.088870 5.400861 5.755759 5.533286 19 H 4.081587 5.537811 6.144028 6.082063 5.793676 20 O 3.466922 3.820700 4.633045 4.425225 3.657473 21 O 2.896990 3.434606 4.405798 3.717634 3.474862 16 17 18 19 20 16 C 0.000000 17 H 1.087046 0.000000 18 H 1.090255 1.769543 0.000000 19 H 1.089408 1.762547 1.770227 0.000000 20 O 2.446702 2.772633 3.375500 2.672761 0.000000 21 O 2.770321 2.527879 3.791538 3.067151 1.387055 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 2.004717 -1.037280 -0.697287 2 1 0 2.201411 -1.947416 -0.131307 3 1 0 1.668121 -1.314615 -1.695614 4 1 0 2.934210 -0.476374 -0.785910 5 6 0 0.948384 -0.206727 0.010460 6 6 0 -0.372868 -1.003206 0.154528 7 1 0 -0.221136 -1.772408 0.918362 8 1 0 -0.558446 -1.511094 -0.793370 9 6 0 -1.552044 -0.133602 0.500928 10 1 0 -1.069552 1.035166 0.039815 11 1 0 -1.644341 0.097778 1.560687 12 6 0 -2.856299 -0.418617 -0.187541 13 1 0 -3.243755 -1.399574 0.108001 14 1 0 -3.613120 0.323529 0.062311 15 1 0 -2.730162 -0.430758 -1.270877 16 6 0 1.458167 0.313062 1.347658 17 1 0 0.704911 0.898593 1.868645 18 1 0 1.746900 -0.527342 1.979329 19 1 0 2.330973 0.945700 1.190209 20 8 0 0.671846 0.860950 -0.903536 21 8 0 -0.207641 1.763679 -0.324309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9572910 1.4632150 1.2983235 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 422.5569864224 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 = 422.5434513854 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-15-ts01.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 = 0.7583 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) = -386.780613591 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 0.15188955D+03 **** Warning!!: The largest beta MO coefficient is 0.15192516D+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= 7.98D+01 3.19D+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= 1.02D+01 3.58D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 5.13D-01 1.64D-01. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 9.84D-03 1.38D-02. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 1.19D-04 8.69D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 1.17D-06 8.35D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 1.28D-08 9.16D-06. 39 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 1.28D-10 7.37D-07. 3 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 1.23D-12 8.34D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 1.27D-14 7.67D-09. 2 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 8.99D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 488 with 66 vectors. Isotropic polarizability for W= 0.000000 90.56 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 -- -19.31136 -19.29816 -10.35555 -10.30873 -10.29594 Alpha occ. eigenvalues -- -10.28656 -10.28202 -10.27684 -1.23829 -0.99358 Alpha occ. eigenvalues -- -0.92062 -0.86244 -0.79870 -0.79748 -0.70066 Alpha occ. eigenvalues -- -0.67907 -0.60042 -0.57840 -0.55933 -0.54762 Alpha occ. eigenvalues -- -0.52332 -0.50951 -0.50430 -0.48557 -0.47199 Alpha occ. eigenvalues -- -0.46668 -0.46259 -0.44722 -0.43774 -0.41760 Alpha occ. eigenvalues -- -0.40703 -0.34130 -0.29329 Alpha virt. eigenvalues -- 0.02745 0.03370 0.03647 0.04145 0.05192 Alpha virt. eigenvalues -- 0.05397 0.05503 0.06042 0.06438 0.07623 Alpha virt. eigenvalues -- 0.07820 0.08282 0.08484 0.10074 0.10874 Alpha virt. eigenvalues -- 0.11284 0.11572 0.12068 0.12445 0.12937 Alpha virt. eigenvalues -- 0.13292 0.13546 0.13858 0.14355 0.14549 Alpha virt. eigenvalues -- 0.14814 0.14945 0.15772 0.15902 0.16820 Alpha virt. eigenvalues -- 0.16903 0.17770 0.17973 0.18534 0.19355 Alpha virt. eigenvalues -- 0.20551 0.21081 0.21532 0.21863 0.22461 Alpha virt. eigenvalues -- 0.22849 0.23835 0.24119 0.24632 0.25030 Alpha virt. eigenvalues -- 0.25603 0.25981 0.26590 0.27104 0.27382 Alpha virt. eigenvalues -- 0.27521 0.28249 0.28821 0.29174 0.29972 Alpha virt. eigenvalues -- 0.30346 0.30985 0.31900 0.32111 0.32581 Alpha virt. eigenvalues -- 0.33023 0.33806 0.34120 0.34788 0.35008 Alpha virt. eigenvalues -- 0.35294 0.35820 0.36571 0.37054 0.37270 Alpha virt. eigenvalues -- 0.37501 0.37982 0.38469 0.39052 0.39233 Alpha virt. eigenvalues -- 0.39568 0.40024 0.40407 0.40964 0.41516 Alpha virt. eigenvalues -- 0.41987 0.42169 0.42812 0.43086 0.43209 Alpha virt. eigenvalues -- 0.43953 0.44109 0.44521 0.44690 0.45722 Alpha virt. eigenvalues -- 0.45993 0.46393 0.47420 0.47631 0.48062 Alpha virt. eigenvalues -- 0.48458 0.49138 0.49492 0.49714 0.51109 Alpha virt. eigenvalues -- 0.51392 0.51581 0.52373 0.52903 0.53429 Alpha virt. eigenvalues -- 0.53513 0.54289 0.54580 0.55129 0.56239 Alpha virt. eigenvalues -- 0.56704 0.56838 0.57423 0.57894 0.58299 Alpha virt. eigenvalues -- 0.58648 0.59637 0.60489 0.61051 0.61630 Alpha virt. eigenvalues -- 0.62357 0.62585 0.62861 0.63741 0.64103 Alpha virt. eigenvalues -- 0.64628 0.65860 0.66572 0.66929 0.67885 Alpha virt. eigenvalues -- 0.68150 0.69355 0.70991 0.71533 0.72140 Alpha virt. eigenvalues -- 0.73017 0.73667 0.73902 0.75291 0.76097 Alpha virt. eigenvalues -- 0.77358 0.77517 0.78328 0.78666 0.79115 Alpha virt. eigenvalues -- 0.79298 0.80241 0.80887 0.81024 0.81737 Alpha virt. eigenvalues -- 0.82217 0.82826 0.83642 0.84319 0.84376 Alpha virt. eigenvalues -- 0.85495 0.86405 0.86819 0.87448 0.88445 Alpha virt. eigenvalues -- 0.88604 0.88858 0.89468 0.89841 0.90725 Alpha virt. eigenvalues -- 0.90913 0.91934 0.92481 0.92723 0.93368 Alpha virt. eigenvalues -- 0.94269 0.95370 0.95880 0.96012 0.96698 Alpha virt. eigenvalues -- 0.97344 0.97885 0.98308 0.98892 1.00086 Alpha virt. eigenvalues -- 1.00455 1.01292 1.02565 1.03410 1.03685 Alpha virt. eigenvalues -- 1.04358 1.05552 1.05865 1.06401 1.06840 Alpha virt. eigenvalues -- 1.07396 1.07468 1.07969 1.08722 1.09769 Alpha virt. eigenvalues -- 1.10062 1.11271 1.11930 1.12918 1.13244 Alpha virt. eigenvalues -- 1.13596 1.14481 1.15076 1.15403 1.16369 Alpha virt. eigenvalues -- 1.16813 1.17909 1.18914 1.19178 1.20192 Alpha virt. eigenvalues -- 1.21026 1.21852 1.22277 1.22879 1.23804 Alpha virt. eigenvalues -- 1.24023 1.25116 1.25704 1.26541 1.27137 Alpha virt. eigenvalues -- 1.28221 1.28782 1.29231 1.30722 1.31345 Alpha virt. eigenvalues -- 1.32285 1.34024 1.34568 1.35041 1.35330 Alpha virt. eigenvalues -- 1.36212 1.36901 1.38118 1.39104 1.39395 Alpha virt. eigenvalues -- 1.39778 1.40248 1.41244 1.41988 1.43091 Alpha virt. eigenvalues -- 1.44641 1.45171 1.45873 1.46289 1.46394 Alpha virt. eigenvalues -- 1.48248 1.49394 1.50259 1.51100 1.51732 Alpha virt. eigenvalues -- 1.51933 1.52675 1.53713 1.54460 1.55265 Alpha virt. eigenvalues -- 1.56103 1.56676 1.56831 1.57376 1.57774 Alpha virt. eigenvalues -- 1.58726 1.59737 1.59972 1.60261 1.62071 Alpha virt. eigenvalues -- 1.62234 1.62601 1.62872 1.63701 1.64740 Alpha virt. eigenvalues -- 1.65533 1.65974 1.66377 1.67081 1.67423 Alpha virt. eigenvalues -- 1.67678 1.68538 1.70254 1.70473 1.70965 Alpha virt. eigenvalues -- 1.71515 1.72185 1.72587 1.74476 1.75568 Alpha virt. eigenvalues -- 1.76171 1.76765 1.77306 1.78795 1.79043 Alpha virt. eigenvalues -- 1.79654 1.80279 1.80554 1.81434 1.81858 Alpha virt. eigenvalues -- 1.82165 1.83520 1.84385 1.85869 1.87373 Alpha virt. eigenvalues -- 1.88551 1.89322 1.89668 1.90464 1.91426 Alpha virt. eigenvalues -- 1.91965 1.93477 1.94238 1.94588 1.96663 Alpha virt. eigenvalues -- 1.97705 1.98806 1.99279 2.00035 2.01377 Alpha virt. eigenvalues -- 2.01700 2.02673 2.03594 2.06035 2.07027 Alpha virt. eigenvalues -- 2.07841 2.08278 2.09332 2.09513 2.11313 Alpha virt. eigenvalues -- 2.12198 2.12623 2.12893 2.15335 2.15890 Alpha virt. eigenvalues -- 2.16055 2.17610 2.18429 2.19795 2.20515 Alpha virt. eigenvalues -- 2.21617 2.22035 2.23879 2.25099 2.26175 Alpha virt. eigenvalues -- 2.27462 2.28421 2.29374 2.29781 2.31410 Alpha virt. eigenvalues -- 2.32813 2.33632 2.35453 2.36116 2.36917 Alpha virt. eigenvalues -- 2.39851 2.42816 2.42941 2.43683 2.44710 Alpha virt. eigenvalues -- 2.45643 2.46124 2.48187 2.49664 2.52802 Alpha virt. eigenvalues -- 2.55961 2.58185 2.61543 2.63020 2.63657 Alpha virt. eigenvalues -- 2.66598 2.67549 2.70445 2.72124 2.72870 Alpha virt. eigenvalues -- 2.77704 2.78282 2.80821 2.82972 2.86639 Alpha virt. eigenvalues -- 2.88601 2.90685 2.94528 2.96039 3.00277 Alpha virt. eigenvalues -- 3.01743 3.03200 3.05825 3.07980 3.10411 Alpha virt. eigenvalues -- 3.13166 3.14782 3.16678 3.19200 3.22789 Alpha virt. eigenvalues -- 3.23511 3.24603 3.25739 3.26865 3.28775 Alpha virt. eigenvalues -- 3.30853 3.32998 3.33730 3.35077 3.37418 Alpha virt. eigenvalues -- 3.38491 3.38932 3.39955 3.40985 3.42749 Alpha virt. eigenvalues -- 3.43249 3.44516 3.45195 3.46183 3.47508 Alpha virt. eigenvalues -- 3.49712 3.50486 3.50569 3.51351 3.52523 Alpha virt. eigenvalues -- 3.54848 3.55357 3.56042 3.56547 3.57496 Alpha virt. eigenvalues -- 3.58010 3.59294 3.61000 3.62389 3.63069 Alpha virt. eigenvalues -- 3.64030 3.66136 3.66960 3.67941 3.68249 Alpha virt. eigenvalues -- 3.69161 3.69997 3.71180 3.72068 3.72652 Alpha virt. eigenvalues -- 3.74019 3.74445 3.75791 3.75953 3.77796 Alpha virt. eigenvalues -- 3.79172 3.80251 3.82815 3.83508 3.84903 Alpha virt. eigenvalues -- 3.86246 3.86468 3.86932 3.89046 3.90492 Alpha virt. eigenvalues -- 3.91418 3.92688 3.94994 3.95708 3.96253 Alpha virt. eigenvalues -- 3.96954 3.97612 3.99268 4.00755 4.01207 Alpha virt. eigenvalues -- 4.01568 4.04103 4.05036 4.06805 4.07208 Alpha virt. eigenvalues -- 4.07914 4.08601 4.09728 4.11197 4.13505 Alpha virt. eigenvalues -- 4.14769 4.16265 4.16868 4.17851 4.18463 Alpha virt. eigenvalues -- 4.20025 4.22161 4.23842 4.25988 4.27042 Alpha virt. eigenvalues -- 4.28193 4.29017 4.30180 4.31357 4.32880 Alpha virt. eigenvalues -- 4.35639 4.36603 4.38197 4.40419 4.42206 Alpha virt. eigenvalues -- 4.42549 4.43772 4.46507 4.48641 4.49390 Alpha virt. eigenvalues -- 4.52029 4.53523 4.54218 4.55421 4.56926 Alpha virt. eigenvalues -- 4.57338 4.58871 4.59761 4.61485 4.62366 Alpha virt. eigenvalues -- 4.62846 4.64036 4.66454 4.67827 4.69186 Alpha virt. eigenvalues -- 4.69636 4.70764 4.71723 4.74186 4.75245 Alpha virt. eigenvalues -- 4.75752 4.78928 4.81050 4.82451 4.82912 Alpha virt. eigenvalues -- 4.85001 4.87619 4.89671 4.90996 4.92244 Alpha virt. eigenvalues -- 4.92640 4.93887 4.95959 4.96421 4.99555 Alpha virt. eigenvalues -- 5.01863 5.03309 5.03382 5.04770 5.05516 Alpha virt. eigenvalues -- 5.08063 5.08923 5.09994 5.10206 5.12270 Alpha virt. eigenvalues -- 5.13065 5.14569 5.17106 5.18624 5.19793 Alpha virt. eigenvalues -- 5.21270 5.23265 5.24840 5.26696 5.27860 Alpha virt. eigenvalues -- 5.28232 5.30337 5.30815 5.33594 5.34068 Alpha virt. eigenvalues -- 5.35476 5.36357 5.41101 5.41253 5.42046 Alpha virt. eigenvalues -- 5.47192 5.48145 5.49522 5.51398 5.51826 Alpha virt. eigenvalues -- 5.53733 5.56267 5.58210 5.60899 5.62852 Alpha virt. eigenvalues -- 5.64686 5.67466 5.70367 5.71569 5.77373 Alpha virt. eigenvalues -- 5.80808 5.82874 5.83101 5.85972 5.86786 Alpha virt. eigenvalues -- 5.90625 5.93517 5.94587 5.96206 5.97025 Alpha virt. eigenvalues -- 5.99784 6.02089 6.05409 6.07970 6.09396 Alpha virt. eigenvalues -- 6.11522 6.16005 6.27879 6.35534 6.36426 Alpha virt. eigenvalues -- 6.39267 6.45010 6.50201 6.55254 6.57201 Alpha virt. eigenvalues -- 6.58901 6.60321 6.61733 6.66217 6.69871 Alpha virt. eigenvalues -- 6.72231 6.73655 6.77222 6.78201 6.85490 Alpha virt. eigenvalues -- 6.95980 7.04867 7.07856 7.09562 7.14350 Alpha virt. eigenvalues -- 7.18044 7.20591 7.27516 7.43301 7.49273 Alpha virt. eigenvalues -- 7.58738 7.63167 7.87095 8.01908 8.08633 Alpha virt. eigenvalues -- 8.50322 14.47209 15.82294 17.11665 17.60673 Alpha virt. eigenvalues -- 18.04502 18.30286 18.69117 19.65981 Beta occ. eigenvalues -- -19.30925 -19.28752 -10.35510 -10.30139 -10.29605 Beta occ. eigenvalues -- -10.28675 -10.28205 -10.27683 -1.22511 -0.97791 Beta occ. eigenvalues -- -0.90871 -0.85517 -0.79745 -0.79631 -0.68448 Beta occ. eigenvalues -- -0.66985 -0.59183 -0.56790 -0.55582 -0.54246 Beta occ. eigenvalues -- -0.51281 -0.50249 -0.49234 -0.48240 -0.46992 Beta occ. eigenvalues -- -0.46245 -0.45059 -0.44433 -0.42353 -0.41303 Beta occ. eigenvalues -- -0.38753 -0.32431 Beta virt. eigenvalues -- -0.03383 0.02955 0.03466 0.03751 0.04300 Beta virt. eigenvalues -- 0.05286 0.05450 0.05676 0.06198 0.06629 Beta virt. eigenvalues -- 0.07665 0.07941 0.08431 0.08606 0.10231 Beta virt. eigenvalues -- 0.10965 0.11389 0.11708 0.12180 0.12537 Beta virt. eigenvalues -- 0.13074 0.13368 0.13671 0.13962 0.14583 Beta virt. eigenvalues -- 0.14650 0.14925 0.15102 0.15948 0.16176 Beta virt. eigenvalues -- 0.16984 0.17059 0.17856 0.18118 0.18670 Beta virt. eigenvalues -- 0.19528 0.20727 0.21297 0.21758 0.22029 Beta virt. eigenvalues -- 0.22651 0.23005 0.23986 0.24291 0.24734 Beta virt. eigenvalues -- 0.25212 0.25750 0.26452 0.26728 0.27188 Beta virt. eigenvalues -- 0.27509 0.27797 0.28444 0.28925 0.29505 Beta virt. eigenvalues -- 0.30142 0.30516 0.31113 0.32007 0.32247 Beta virt. eigenvalues -- 0.32702 0.33137 0.33938 0.34219 0.34863 Beta virt. eigenvalues -- 0.35157 0.35331 0.36043 0.36701 0.37179 Beta virt. eigenvalues -- 0.37434 0.37680 0.38288 0.38565 0.39250 Beta virt. eigenvalues -- 0.39424 0.39695 0.40171 0.40480 0.41193 Beta virt. eigenvalues -- 0.41698 0.42176 0.42367 0.42875 0.43207 Beta virt. eigenvalues -- 0.43601 0.44165 0.44306 0.44612 0.44802 Beta virt. eigenvalues -- 0.45881 0.46122 0.46524 0.47568 0.47862 Beta virt. eigenvalues -- 0.48144 0.48617 0.49334 0.49672 0.49792 Beta virt. eigenvalues -- 0.51241 0.51512 0.51771 0.52487 0.52972 Beta virt. eigenvalues -- 0.53470 0.53931 0.54388 0.54694 0.55258 Beta virt. eigenvalues -- 0.56330 0.56884 0.56981 0.57551 0.58118 Beta virt. eigenvalues -- 0.58402 0.58928 0.59678 0.60652 0.61179 Beta virt. eigenvalues -- 0.61738 0.62677 0.62725 0.63049 0.63949 Beta virt. eigenvalues -- 0.64212 0.64715 0.65968 0.66645 0.66967 Beta virt. eigenvalues -- 0.67999 0.68266 0.69454 0.71025 0.71691 Beta virt. eigenvalues -- 0.72268 0.73089 0.73725 0.73966 0.75375 Beta virt. eigenvalues -- 0.76187 0.77427 0.77625 0.78510 0.78775 Beta virt. eigenvalues -- 0.79221 0.79377 0.80421 0.80962 0.81133 Beta virt. eigenvalues -- 0.81832 0.82299 0.82922 0.83710 0.84443 Beta virt. eigenvalues -- 0.84516 0.85567 0.86585 0.86886 0.87547 Beta virt. eigenvalues -- 0.88550 0.88664 0.88989 0.89571 0.90094 Beta virt. eigenvalues -- 0.90804 0.90979 0.92020 0.92547 0.92814 Beta virt. eigenvalues -- 0.93404 0.94405 0.95480 0.96005 0.96134 Beta virt. eigenvalues -- 0.96747 0.97429 0.98053 0.98411 0.98994 Beta virt. eigenvalues -- 1.00195 1.00556 1.01395 1.02757 1.03514 Beta virt. eigenvalues -- 1.03831 1.04460 1.05659 1.06032 1.06518 Beta virt. eigenvalues -- 1.07012 1.07534 1.07610 1.08074 1.08783 Beta virt. eigenvalues -- 1.09874 1.10128 1.11381 1.11970 1.13048 Beta virt. eigenvalues -- 1.13323 1.13666 1.14643 1.15210 1.15468 Beta virt. eigenvalues -- 1.16487 1.16924 1.17966 1.19020 1.19264 Beta virt. eigenvalues -- 1.20229 1.21111 1.21915 1.22344 1.23058 Beta virt. eigenvalues -- 1.23856 1.24131 1.25287 1.25782 1.26575 Beta virt. eigenvalues -- 1.27199 1.28289 1.28868 1.29271 1.30798 Beta virt. eigenvalues -- 1.31395 1.32450 1.34082 1.34645 1.35118 Beta virt. eigenvalues -- 1.35394 1.36300 1.36942 1.38173 1.39139 Beta virt. eigenvalues -- 1.39473 1.39868 1.40317 1.41323 1.42138 Beta virt. eigenvalues -- 1.43180 1.44699 1.45272 1.45934 1.46333 Beta virt. eigenvalues -- 1.46536 1.48323 1.49564 1.50366 1.51227 Beta virt. eigenvalues -- 1.51848 1.51999 1.52793 1.53805 1.54547 Beta virt. eigenvalues -- 1.55495 1.56158 1.56756 1.56973 1.57465 Beta virt. eigenvalues -- 1.57898 1.58818 1.59887 1.60201 1.60541 Beta virt. eigenvalues -- 1.62135 1.62341 1.62677 1.63002 1.63787 Beta virt. eigenvalues -- 1.64956 1.65669 1.66019 1.66532 1.67244 Beta virt. eigenvalues -- 1.67563 1.67755 1.68749 1.70420 1.70813 Beta virt. eigenvalues -- 1.71072 1.71643 1.72348 1.72706 1.74624 Beta virt. eigenvalues -- 1.75640 1.76376 1.76892 1.77369 1.78914 Beta virt. eigenvalues -- 1.79162 1.79785 1.80537 1.80743 1.81500 Beta virt. eigenvalues -- 1.82063 1.82344 1.83675 1.84665 1.86024 Beta virt. eigenvalues -- 1.87541 1.88723 1.89412 1.89766 1.90716 Beta virt. eigenvalues -- 1.91604 1.92177 1.93563 1.94397 1.94741 Beta virt. eigenvalues -- 1.96946 1.98005 1.98922 1.99506 2.00180 Beta virt. eigenvalues -- 2.01579 2.01862 2.02927 2.03692 2.06307 Beta virt. eigenvalues -- 2.07121 2.08038 2.08492 2.09512 2.09623 Beta virt. eigenvalues -- 2.11425 2.12312 2.12852 2.13010 2.15426 Beta virt. eigenvalues -- 2.15991 2.16278 2.17736 2.18562 2.20057 Beta virt. eigenvalues -- 2.20654 2.21740 2.22308 2.24228 2.25455 Beta virt. eigenvalues -- 2.26331 2.27642 2.28595 2.29474 2.29989 Beta virt. eigenvalues -- 2.31805 2.33224 2.33852 2.35812 2.36225 Beta virt. eigenvalues -- 2.37195 2.40054 2.43051 2.43131 2.43979 Beta virt. eigenvalues -- 2.44959 2.45807 2.46334 2.48548 2.49912 Beta virt. eigenvalues -- 2.53105 2.56364 2.58358 2.62049 2.63564 Beta virt. eigenvalues -- 2.63940 2.67079 2.67762 2.70825 2.72428 Beta virt. eigenvalues -- 2.73034 2.77943 2.78597 2.81297 2.83323 Beta virt. eigenvalues -- 2.87171 2.89074 2.91201 2.94971 2.96377 Beta virt. eigenvalues -- 3.00766 3.02118 3.03536 3.06111 3.08257 Beta virt. eigenvalues -- 3.10639 3.13441 3.15007 3.16978 3.19468 Beta virt. eigenvalues -- 3.23023 3.23826 3.24966 3.25915 3.27173 Beta virt. eigenvalues -- 3.28969 3.31150 3.33224 3.34110 3.35285 Beta virt. eigenvalues -- 3.37705 3.38789 3.39265 3.40257 3.41232 Beta virt. eigenvalues -- 3.42954 3.43533 3.44702 3.45455 3.46436 Beta virt. eigenvalues -- 3.47712 3.49995 3.50764 3.50936 3.51589 Beta virt. eigenvalues -- 3.52822 3.55285 3.55736 3.56266 3.56764 Beta virt. eigenvalues -- 3.57726 3.58136 3.59583 3.61205 3.62663 Beta virt. eigenvalues -- 3.63305 3.64247 3.66315 3.67300 3.68083 Beta virt. eigenvalues -- 3.68592 3.69459 3.70345 3.71372 3.72232 Beta virt. eigenvalues -- 3.73060 3.74208 3.74612 3.75986 3.76446 Beta virt. eigenvalues -- 3.78113 3.79441 3.80678 3.83068 3.83677 Beta virt. eigenvalues -- 3.85151 3.86434 3.86885 3.87104 3.89615 Beta virt. eigenvalues -- 3.90818 3.91617 3.93016 3.95147 3.95897 Beta virt. eigenvalues -- 3.96473 3.97101 3.97753 3.99522 4.00971 Beta virt. eigenvalues -- 4.01412 4.02059 4.04615 4.05246 4.07257 Beta virt. eigenvalues -- 4.07487 4.08086 4.08874 4.10008 4.11310 Beta virt. eigenvalues -- 4.14134 4.14972 4.16500 4.17264 4.18170 Beta virt. eigenvalues -- 4.18917 4.20337 4.22417 4.24110 4.26190 Beta virt. eigenvalues -- 4.27320 4.28459 4.29284 4.30380 4.31860 Beta virt. eigenvalues -- 4.33447 4.35852 4.36816 4.38466 4.40869 Beta virt. eigenvalues -- 4.42372 4.42671 4.44035 4.46655 4.48786 Beta virt. eigenvalues -- 4.49727 4.52254 4.53773 4.54421 4.55587 Beta virt. eigenvalues -- 4.57203 4.57618 4.59173 4.59983 4.61741 Beta virt. eigenvalues -- 4.62542 4.63186 4.64239 4.66647 4.67891 Beta virt. eigenvalues -- 4.69370 4.69816 4.70892 4.71903 4.74399 Beta virt. eigenvalues -- 4.75520 4.76027 4.79169 4.81209 4.82796 Beta virt. eigenvalues -- 4.83245 4.85215 4.87806 4.89851 4.91376 Beta virt. eigenvalues -- 4.92395 4.92902 4.94058 4.96215 4.96839 Beta virt. eigenvalues -- 4.99736 5.02085 5.03445 5.03767 5.04968 Beta virt. eigenvalues -- 5.05747 5.08345 5.09199 5.10150 5.10460 Beta virt. eigenvalues -- 5.12566 5.13249 5.14853 5.17335 5.18730 Beta virt. eigenvalues -- 5.19984 5.21505 5.23430 5.25000 5.26969 Beta virt. eigenvalues -- 5.28172 5.28307 5.30627 5.31041 5.33891 Beta virt. eigenvalues -- 5.34256 5.35681 5.36508 5.41336 5.41454 Beta virt. eigenvalues -- 5.42200 5.47334 5.48282 5.49747 5.51629 Beta virt. eigenvalues -- 5.52172 5.53917 5.56483 5.58498 5.61060 Beta virt. eigenvalues -- 5.63123 5.64913 5.67728 5.70785 5.72018 Beta virt. eigenvalues -- 5.77746 5.81790 5.83196 5.83383 5.86526 Beta virt. eigenvalues -- 5.86948 5.90875 5.93651 5.94954 5.96387 Beta virt. eigenvalues -- 5.97195 5.99958 6.02404 6.05497 6.08208 Beta virt. eigenvalues -- 6.09585 6.11683 6.16382 6.28526 6.36190 Beta virt. eigenvalues -- 6.37139 6.39514 6.45976 6.51178 6.55573 Beta virt. eigenvalues -- 6.57438 6.59102 6.60479 6.61843 6.67118 Beta virt. eigenvalues -- 6.70565 6.73608 6.74152 6.77549 6.78869 Beta virt. eigenvalues -- 6.85964 6.97988 7.05388 7.09531 7.10152 Beta virt. eigenvalues -- 7.15872 7.19272 7.21761 7.30206 7.44696 Beta virt. eigenvalues -- 7.50454 7.60455 7.65057 7.88312 8.04304 Beta virt. eigenvalues -- 8.09973 8.50835 14.48563 15.82601 17.12120 Beta virt. eigenvalues -- 17.60752 18.04532 18.30311 18.69735 19.66028 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.148024 0.433694 0.500944 0.435357 -0.854062 0.007391 2 H 0.433694 0.390569 -0.004781 -0.012363 -0.048854 -0.005629 3 H 0.500944 -0.004781 0.400908 0.007817 -0.111919 -0.046162 4 H 0.435357 -0.012363 0.007817 0.372702 -0.050261 0.009393 5 C -0.854062 -0.048854 -0.111919 -0.050261 6.554195 -0.525497 6 C 0.007391 -0.005629 -0.046162 0.009393 -0.525497 6.572882 7 H 0.014670 -0.014409 0.009977 0.001956 0.120722 0.123489 8 H -0.096356 -0.002148 -0.031885 -0.000899 -0.157291 0.610727 9 C -0.063264 0.009343 -0.001431 -0.005163 0.177331 -0.070742 10 H 0.003561 0.000557 0.000318 -0.000450 -0.011262 0.051233 11 H -0.003101 0.000361 0.000516 -0.000216 0.001462 -0.100247 12 C -0.003646 0.000183 -0.002004 0.000159 -0.031853 0.010946 13 H 0.000568 0.000040 -0.000106 -0.000005 -0.005668 0.006465 14 H 0.000499 0.000042 -0.000331 0.000028 -0.009084 0.001779 15 H -0.000153 -0.000134 0.000239 0.000162 0.013639 -0.027300 16 C -0.117304 -0.016510 0.005596 -0.027263 -0.555868 0.016939 17 H 0.028305 -0.000769 0.003854 0.000299 -0.132520 -0.020976 18 H -0.020086 0.002345 -0.002466 -0.005010 0.064162 0.001805 19 H -0.040100 -0.001279 -0.004109 -0.009500 -0.060338 0.021621 20 O 0.053969 -0.002528 0.018933 0.007873 -0.630204 0.165643 21 O 0.000937 0.001465 -0.003728 -0.002279 -0.059069 0.136541 7 8 9 10 11 12 1 C 0.014670 -0.096356 -0.063264 0.003561 -0.003101 -0.003646 2 H -0.014409 -0.002148 0.009343 0.000557 0.000361 0.000183 3 H 0.009977 -0.031885 -0.001431 0.000318 0.000516 -0.002004 4 H 0.001956 -0.000899 -0.005163 -0.000450 -0.000216 0.000159 5 C 0.120722 -0.157291 0.177331 -0.011262 0.001462 -0.031853 6 C 0.123489 0.610727 -0.070742 0.051233 -0.100247 0.010946 7 H 0.524896 -0.102832 -0.016337 0.000900 -0.034772 0.015706 8 H -0.102832 0.582798 -0.136486 0.003850 0.020596 -0.007277 9 C -0.016337 -0.136486 6.311642 0.074894 0.388331 -0.168991 10 H 0.000900 0.003850 0.074894 0.377918 -0.034770 0.002386 11 H -0.034772 0.020596 0.388331 -0.034770 0.574433 -0.128418 12 C 0.015706 -0.007277 -0.168991 0.002386 -0.128418 6.078149 13 H -0.000505 0.002474 -0.031737 -0.000199 -0.005007 0.415054 14 H 0.000721 -0.000663 -0.059584 -0.000698 -0.029037 0.495679 15 H 0.001231 -0.006415 0.018105 -0.006789 0.007713 0.356937 16 C 0.020375 0.033743 -0.052787 -0.007615 0.011447 -0.003713 17 H 0.004885 -0.002040 -0.000819 -0.004982 -0.000977 -0.002073 18 H -0.018009 0.004956 0.010354 0.000747 -0.000976 0.000434 19 H 0.001880 0.002234 -0.000235 0.000063 -0.000689 -0.000050 20 O -0.018049 0.022362 0.083999 0.042063 0.019945 0.000717 21 O -0.002370 0.016030 -0.287195 0.058373 -0.057301 -0.001711 13 14 15 16 17 18 1 C 0.000568 0.000499 -0.000153 -0.117304 0.028305 -0.020086 2 H 0.000040 0.000042 -0.000134 -0.016510 -0.000769 0.002345 3 H -0.000106 -0.000331 0.000239 0.005596 0.003854 -0.002466 4 H -0.000005 0.000028 0.000162 -0.027263 0.000299 -0.005010 5 C -0.005668 -0.009084 0.013639 -0.555868 -0.132520 0.064162 6 C 0.006465 0.001779 -0.027300 0.016939 -0.020976 0.001805 7 H -0.000505 0.000721 0.001231 0.020375 0.004885 -0.018009 8 H 0.002474 -0.000663 -0.006415 0.033743 -0.002040 0.004956 9 C -0.031737 -0.059584 0.018105 -0.052787 -0.000819 0.010354 10 H -0.000199 -0.000698 -0.006789 -0.007615 -0.004982 0.000747 11 H -0.005007 -0.029037 0.007713 0.011447 -0.000977 -0.000976 12 C 0.415054 0.495679 0.356937 -0.003713 -0.002073 0.000434 13 H 0.341759 0.007810 0.002918 -0.000103 -0.000117 -0.000137 14 H 0.007810 0.395207 -0.004749 0.000849 0.000026 0.000023 15 H 0.002918 -0.004749 0.352475 -0.001859 -0.000680 -0.000065 16 C -0.000103 0.000849 -0.001859 6.670481 0.471319 0.342583 17 H -0.000117 0.000026 -0.000680 0.471319 0.371792 -0.015029 18 H -0.000137 0.000023 -0.000065 0.342583 -0.015029 0.375981 19 H 0.000059 -0.000009 -0.000158 0.467806 0.000216 0.009873 20 O -0.000090 0.001269 0.000524 0.116339 0.010902 -0.010822 21 O 0.000965 -0.000467 -0.003309 -0.034681 0.010646 -0.002582 19 20 21 1 C -0.040100 0.053969 0.000937 2 H -0.001279 -0.002528 0.001465 3 H -0.004109 0.018933 -0.003728 4 H -0.009500 0.007873 -0.002279 5 C -0.060338 -0.630204 -0.059069 6 C 0.021621 0.165643 0.136541 7 H 0.001880 -0.018049 -0.002370 8 H 0.002234 0.022362 0.016030 9 C -0.000235 0.083999 -0.287195 10 H 0.000063 0.042063 0.058373 11 H -0.000689 0.019945 -0.057301 12 C -0.000050 0.000717 -0.001711 13 H 0.000059 -0.000090 0.000965 14 H -0.000009 0.001269 -0.000467 15 H -0.000158 0.000524 -0.003309 16 C 0.467806 0.116339 -0.034681 17 H 0.000216 0.010902 0.010646 18 H 0.009873 -0.010822 -0.002582 19 H 0.370002 -0.009191 0.008326 20 O -0.009191 9.033662 -0.298520 21 O 0.008326 -0.298520 9.095043 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.022043 -0.005150 0.000801 0.005015 -0.031983 0.009460 2 H -0.005150 0.000802 0.000971 -0.001948 0.009452 -0.004100 3 H 0.000801 0.000971 0.000339 -0.000985 -0.002757 0.001780 4 H 0.005015 -0.001948 -0.000985 0.003545 -0.011531 0.003544 5 C -0.031983 0.009452 -0.002757 -0.011531 0.105696 -0.018189 6 C 0.009460 -0.004100 0.001780 0.003544 -0.018189 0.002849 7 H -0.000480 0.000715 -0.000613 -0.000104 0.001342 0.021337 8 H 0.001133 -0.000994 0.000098 0.000685 -0.014497 0.010142 9 C -0.012951 0.001434 -0.001004 -0.001902 0.035201 -0.092519 10 H 0.000779 -0.000248 -0.000070 0.000150 -0.005140 0.003377 11 H -0.001968 0.000167 -0.000099 -0.000208 0.002100 -0.002482 12 C -0.000391 0.000043 0.000194 -0.000030 0.002498 0.004412 13 H -0.000055 -0.000004 0.000020 -0.000011 0.000212 0.001983 14 H 0.000181 -0.000005 0.000022 0.000018 0.000452 -0.000362 15 H -0.000253 0.000050 -0.000035 -0.000052 0.000698 0.000794 16 C 0.002356 -0.000440 -0.000233 0.000394 -0.008796 0.019314 17 H 0.000307 -0.000053 0.000085 0.000124 -0.001340 -0.001732 18 H -0.000082 -0.000163 0.000120 -0.000051 -0.000276 -0.000945 19 H -0.001052 0.000123 -0.000075 -0.000476 0.003151 0.000032 20 O 0.004102 -0.000667 -0.000225 0.003279 -0.015299 -0.011245 21 O 0.007906 -0.000582 0.000598 0.000657 -0.003639 0.033400 7 8 9 10 11 12 1 C -0.000480 0.001133 -0.012951 0.000779 -0.001968 -0.000391 2 H 0.000715 -0.000994 0.001434 -0.000248 0.000167 0.000043 3 H -0.000613 0.000098 -0.001004 -0.000070 -0.000099 0.000194 4 H -0.000104 0.000685 -0.001902 0.000150 -0.000208 -0.000030 5 C 0.001342 -0.014497 0.035201 -0.005140 0.002100 0.002498 6 C 0.021337 0.010142 -0.092519 0.003377 -0.002482 0.004412 7 H 0.011570 -0.000318 -0.005473 0.000544 0.002400 0.000478 8 H -0.000318 0.004198 -0.007761 -0.000609 -0.001977 -0.001317 9 C -0.005473 -0.007761 0.799020 -0.012890 0.031112 -0.006418 10 H 0.000544 -0.000609 -0.012890 -0.090349 -0.002768 0.001901 11 H 0.002400 -0.001977 0.031112 -0.002768 -0.026987 0.010060 12 C 0.000478 -0.001317 -0.006418 0.001901 0.010060 -0.010259 13 H -0.000019 0.000360 -0.007731 -0.000507 0.001135 0.012052 14 H 0.000080 0.000174 0.000478 0.002666 -0.000131 -0.003433 15 H 0.000134 -0.000276 -0.000494 0.000837 -0.000168 -0.000538 16 C -0.002184 0.002007 -0.022666 0.001003 -0.001554 0.000332 17 H -0.000109 -0.000042 0.005057 -0.001406 0.000245 0.000013 18 H -0.000151 -0.000018 -0.000203 0.000233 0.000080 0.000004 19 H -0.000036 0.000048 0.000954 -0.000325 0.000028 0.000102 20 O 0.000473 -0.001869 0.043204 -0.004445 0.001383 0.000221 21 O -0.000203 0.007482 -0.167806 -0.017544 -0.007457 -0.004237 13 14 15 16 17 18 1 C -0.000055 0.000181 -0.000253 0.002356 0.000307 -0.000082 2 H -0.000004 -0.000005 0.000050 -0.000440 -0.000053 -0.000163 3 H 0.000020 0.000022 -0.000035 -0.000233 0.000085 0.000120 4 H -0.000011 0.000018 -0.000052 0.000394 0.000124 -0.000051 5 C 0.000212 0.000452 0.000698 -0.008796 -0.001340 -0.000276 6 C 0.001983 -0.000362 0.000794 0.019314 -0.001732 -0.000945 7 H -0.000019 0.000080 0.000134 -0.002184 -0.000109 -0.000151 8 H 0.000360 0.000174 -0.000276 0.002007 -0.000042 -0.000018 9 C -0.007731 0.000478 -0.000494 -0.022666 0.005057 -0.000203 10 H -0.000507 0.002666 0.000837 0.001003 -0.001406 0.000233 11 H 0.001135 -0.000131 -0.000168 -0.001554 0.000245 0.000080 12 C 0.012052 -0.003433 -0.000538 0.000332 0.000013 0.000004 13 H 0.012778 -0.000520 0.000519 -0.000021 -0.000061 0.000001 14 H -0.000520 0.001492 0.000764 0.000187 0.000101 -0.000015 15 H 0.000519 0.000764 0.004927 -0.000143 0.000012 0.000011 16 C -0.000021 0.000187 -0.000143 -0.000335 -0.000062 0.000629 17 H -0.000061 0.000101 0.000012 -0.000062 0.003134 -0.000384 18 H 0.000001 -0.000015 0.000011 0.000629 -0.000384 -0.000179 19 H 0.000007 -0.000011 0.000010 -0.000959 -0.000734 0.000379 20 O -0.000285 -0.000355 -0.000314 -0.005208 0.001249 -0.000402 21 O 0.000790 0.001098 0.000002 0.010708 -0.003832 0.000658 19 20 21 1 C -0.001052 0.004102 0.007906 2 H 0.000123 -0.000667 -0.000582 3 H -0.000075 -0.000225 0.000598 4 H -0.000476 0.003279 0.000657 5 C 0.003151 -0.015299 -0.003639 6 C 0.000032 -0.011245 0.033400 7 H -0.000036 0.000473 -0.000203 8 H 0.000048 -0.001869 0.007482 9 C 0.000954 0.043204 -0.167806 10 H -0.000325 -0.004445 -0.017544 11 H 0.000028 0.001383 -0.007457 12 C 0.000102 0.000221 -0.004237 13 H 0.000007 -0.000285 0.000790 14 H -0.000011 -0.000355 0.001098 15 H 0.000010 -0.000314 0.000002 16 C -0.000959 -0.005208 0.010708 17 H -0.000734 0.001249 -0.003832 18 H 0.000379 -0.000402 0.000658 19 H 0.000444 -0.001825 0.000229 20 O -0.001825 0.109252 -0.049230 21 O 0.000229 -0.049230 0.582187 Mulliken charges and spin densities: 1 2 1 C -1.429849 -0.000282 2 H 0.270806 -0.000596 3 H 0.259821 -0.001067 4 H 0.277663 0.000113 5 C 2.312238 0.047359 6 C -0.940301 -0.019149 7 H 0.365875 0.029384 8 H 0.244522 -0.003349 9 C -0.179228 0.576642 10 H 0.449901 -0.124809 11 H 0.370707 0.002914 12 C -1.026615 0.005688 13 H 0.265559 0.020643 14 H 0.200687 0.002882 15 H 0.297667 0.006484 16 C -1.339772 -0.005670 17 H 0.278737 0.000574 18 H 0.261918 -0.000754 19 H 0.243576 0.000015 20 O -0.608797 0.071795 21 O -0.575113 0.391184 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.621560 -0.001832 5 C 2.312238 0.047359 6 C -0.329905 0.006886 9 C 0.191479 0.579555 12 C -0.262702 0.035697 16 C -0.555541 -0.005836 20 O -0.608797 0.071795 21 O -0.125212 0.266375 APT charges: 1 1 C 0.020746 2 H 0.000515 3 H 0.001982 4 H -0.001757 5 C 0.465387 6 C -0.120339 7 H 0.019169 8 H -0.020169 9 C 0.329026 10 H -0.174022 11 H -0.052514 12 C -0.004229 13 H -0.033581 14 H -0.005724 15 H 0.000326 16 C -0.027926 17 H 0.008601 18 H 0.001996 19 H -0.000357 20 O -0.440597 21 O 0.033467 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021486 5 C 0.465387 6 C -0.121339 9 C 0.276512 12 C -0.043208 16 C -0.017685 20 O -0.440597 21 O -0.140555 Electronic spatial extent (au): = 1090.9323 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4637 Y= -2.8302 Z= 1.5236 Tot= 3.2476 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9128 YY= -54.6266 ZZ= -51.4576 XY= -0.7631 XZ= 0.1588 YZ= 1.9986 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0862 YY= -3.6276 ZZ= -0.4586 XY= -0.7631 XZ= 0.1588 YZ= 1.9986 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3075 YYY= -0.3485 ZZZ= -3.1202 XYY= 0.9036 XXY= 4.3082 XXZ= -0.6308 XZZ= -0.8535 YZZ= 0.1069 YYZ= 2.1969 XYZ= -0.3025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -866.6117 YYYY= -344.1478 ZZZZ= -243.9983 XXXY= 0.3848 XXXZ= -6.4895 YYYX= 1.1543 YYYZ= -4.0141 ZZZX= -2.7934 ZZZY= -1.0977 XXYY= -198.2234 XXZZ= -189.8460 YYZZ= -95.3637 XXYZ= -0.6947 YYXZ= -0.5709 ZZXY= -2.1476 N-N= 4.225434513854D+02 E-N=-1.747384644378D+03 KE= 3.844493944265D+02 Exact polarizability: 108.391 4.909 85.967 -3.586 -0.701 77.330 Approx polarizability: 100.364 3.310 97.933 -6.145 -2.857 87.754 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00172 -1.93408 -0.69013 -0.64514 2 H(1) -0.00020 -0.89490 -0.31932 -0.29851 3 H(1) 0.00001 0.05709 0.02037 0.01904 4 H(1) 0.00005 0.21071 0.07519 0.07028 5 C(13) 0.00118 1.32893 0.47420 0.44328 6 C(13) -0.00072 -0.80960 -0.28888 -0.27005 7 H(1) 0.01725 77.10209 27.51194 25.71849 8 H(1) 0.00008 0.34741 0.12396 0.11588 9 C(13) 0.07484 84.13302 30.02075 28.06375 10 H(1) -0.02250 -100.56749 -35.88498 -33.54570 11 H(1) -0.00370 -16.53498 -5.90009 -5.51548 12 C(13) -0.00749 -8.41588 -3.00300 -2.80724 13 H(1) 0.01732 77.39943 27.61804 25.81767 14 H(1) 0.00193 8.64355 3.08423 2.88318 15 H(1) 0.00399 17.81906 6.35828 5.94380 16 C(13) -0.00095 -1.06392 -0.37963 -0.35489 17 H(1) -0.00007 -0.32222 -0.11498 -0.10748 18 H(1) -0.00012 -0.54482 -0.19441 -0.18173 19 H(1) 0.00032 1.44669 0.51621 0.48256 20 O(17) 0.01884 -11.42071 -4.07519 -3.80954 21 O(17) 0.03665 -22.21889 -7.92825 -7.41142 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001419 0.001506 -0.002925 2 Atom 0.001618 0.000562 -0.002181 3 Atom 0.000198 0.000824 -0.001022 4 Atom 0.003035 -0.000861 -0.002174 5 Atom 0.016940 0.010078 -0.027018 6 Atom -0.011170 0.029156 -0.017986 7 Atom -0.002324 0.003888 -0.001565 8 Atom -0.004486 0.005806 -0.001320 9 Atom -0.265649 0.448306 -0.182656 10 Atom 0.002520 0.074548 -0.077068 11 Atom -0.038519 -0.004295 0.042814 12 Atom 0.011959 0.000442 -0.012402 13 Atom 0.002947 0.002167 -0.005114 14 Atom 0.012428 -0.005811 -0.006618 15 Atom -0.000403 -0.004669 0.005072 16 Atom 0.001234 -0.003848 0.002613 17 Atom 0.000202 -0.004463 0.004261 18 Atom 0.001438 -0.001520 0.000082 19 Atom 0.003567 -0.002838 -0.000729 20 Atom 0.254293 -0.025808 -0.228484 21 Atom 0.420349 0.397932 -0.818281 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003672 -0.001389 0.000480 2 Atom -0.002600 -0.000587 0.000026 3 Atom -0.002519 -0.002474 0.002002 4 Atom -0.002419 -0.001035 0.000155 5 Atom 0.030363 -0.015484 -0.015826 6 Atom 0.004593 -0.004530 -0.009625 7 Atom -0.006387 0.002335 -0.003805 8 Atom -0.002941 -0.003309 0.006187 9 Atom 0.244929 -0.110820 -0.352396 10 Atom 0.138385 -0.067721 -0.083698 11 Atom 0.009253 -0.010074 0.010210 12 Atom 0.019543 0.005139 0.001061 13 Atom 0.006565 0.002487 -0.000767 14 Atom -0.001658 0.002088 -0.001082 15 Atom 0.003696 0.008692 0.003816 16 Atom -0.000691 0.006563 -0.000489 17 Atom 0.001259 0.006684 -0.000868 18 Atom -0.001066 0.003275 -0.001556 19 Atom -0.000055 0.003671 -0.000533 20 Atom 0.323118 0.009439 -0.035867 21 Atom 1.328922 -0.356248 -0.342927 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0035 -0.465 -0.166 -0.155 0.4193 0.2248 0.8796 1 C(13) Bbb -0.0019 -0.253 -0.090 -0.084 0.5736 0.6853 -0.4486 Bcc 0.0053 0.717 0.256 0.239 0.7036 -0.6927 -0.1584 Baa -0.0024 -1.264 -0.451 -0.422 0.3066 0.2637 0.9146 2 H(1) Bbb -0.0014 -0.753 -0.269 -0.251 0.5525 0.7331 -0.3966 Bcc 0.0038 2.017 0.720 0.673 0.7751 -0.6269 -0.0791 Baa -0.0030 -1.580 -0.564 -0.527 0.6101 -0.0130 0.7922 3 H(1) Bbb -0.0018 -0.962 -0.343 -0.321 0.5073 0.7744 -0.3780 Bcc 0.0048 2.542 0.907 0.848 -0.6086 0.6325 0.4791 Baa -0.0025 -1.342 -0.479 -0.447 0.3394 0.4181 0.8426 4 H(1) Bbb -0.0018 -0.978 -0.349 -0.326 0.2904 0.8055 -0.5166 Bcc 0.0043 2.319 0.828 0.774 0.8947 -0.4201 -0.1520 Baa -0.0334 -4.488 -1.602 -1.497 0.1458 0.2467 0.9581 5 C(13) Bbb -0.0169 -2.271 -0.810 -0.758 -0.6858 0.7232 -0.0818 Bcc 0.0504 6.760 2.412 2.255 0.7130 0.6451 -0.2746 Baa -0.0212 -2.846 -1.016 -0.949 0.3511 0.1448 0.9251 6 C(13) Bbb -0.0105 -1.411 -0.503 -0.471 0.9279 -0.1858 -0.3231 Bcc 0.0317 4.257 1.519 1.420 0.1251 0.9719 -0.1996 Baa -0.0063 -3.372 -1.203 -1.125 0.8457 0.5335 0.0117 7 H(1) Bbb -0.0033 -1.782 -0.636 -0.594 -0.2064 0.3068 0.9291 Bcc 0.0097 5.154 1.839 1.719 -0.4921 0.7882 -0.3696 Baa -0.0067 -3.562 -1.271 -1.188 0.7713 -0.1274 0.6236 8 H(1) Bbb -0.0039 -2.075 -0.740 -0.692 -0.5760 -0.5567 0.5986 Bcc 0.0106 5.637 2.011 1.880 -0.2709 0.8209 0.5027 Baa -0.3425 -45.961 -16.400 -15.331 0.8588 -0.0383 0.5109 9 C(13) Bbb -0.3396 -45.565 -16.259 -15.199 -0.4336 0.4768 0.7646 Bcc 0.6821 91.526 32.659 30.530 0.2729 0.8782 -0.3929 Baa -0.1164 -62.121 -22.166 -20.721 0.3501 0.1514 0.9244 10 H(1) Bbb -0.1040 -55.511 -19.808 -18.517 0.7378 -0.6526 -0.1725 Bcc 0.2205 117.632 41.974 39.238 0.5771 0.7424 -0.3402 Baa -0.0427 -22.756 -8.120 -7.591 0.9525 -0.2682 0.1443 11 H(1) Bbb -0.0031 -1.632 -0.582 -0.544 0.2887 0.9460 -0.1472 Bcc 0.0457 24.389 8.703 8.135 -0.0971 0.1818 0.9785 Baa -0.0159 -2.129 -0.760 -0.710 -0.5299 0.5957 0.6036 12 C(13) Bbb -0.0113 -1.514 -0.540 -0.505 0.2845 -0.5456 0.7883 Bcc 0.0271 3.643 1.300 1.215 0.7989 0.5894 0.1196 Baa -0.0070 -3.713 -1.325 -1.239 -0.4635 0.3999 0.7907 13 H(1) Bbb -0.0023 -1.223 -0.436 -0.408 -0.4944 0.6238 -0.6053 Bcc 0.0093 4.936 1.761 1.646 0.7353 0.6715 0.0914 Baa -0.0074 -3.950 -1.410 -1.318 -0.0450 0.5289 0.8475 14 H(1) Bbb -0.0054 -2.891 -1.032 -0.964 0.1391 0.8434 -0.5189 Bcc 0.0128 6.841 2.441 2.282 0.9893 -0.0945 0.1115 Baa -0.0073 -3.869 -1.381 -1.291 0.7565 -0.5423 -0.3656 15 H(1) Bbb -0.0058 -3.075 -1.097 -1.026 0.3113 0.7902 -0.5280 Bcc 0.0130 6.944 2.478 2.316 0.5752 0.2856 0.7666 Baa -0.0047 -0.633 -0.226 -0.211 0.7337 0.2225 -0.6420 16 C(13) Bbb -0.0039 -0.518 -0.185 -0.173 -0.1222 0.9727 0.1973 Bcc 0.0086 1.151 0.411 0.384 0.6684 -0.0663 0.7409 Baa -0.0061 -3.278 -1.170 -1.093 -0.5956 0.6728 0.4388 17 H(1) Bbb -0.0031 -1.640 -0.585 -0.547 0.5386 0.7398 -0.4033 Bcc 0.0092 4.918 1.755 1.640 0.5960 0.0039 0.8030 Baa -0.0029 -1.546 -0.552 -0.516 -0.4397 0.5014 0.7452 18 H(1) Bbb -0.0017 -0.929 -0.332 -0.310 0.5229 0.8175 -0.2415 Bcc 0.0046 2.475 0.883 0.826 0.7303 -0.2834 0.6216 Baa -0.0033 -1.748 -0.624 -0.583 -0.3272 0.7125 0.6207 19 H(1) Bbb -0.0024 -1.284 -0.458 -0.428 0.3782 0.7007 -0.6050 Bcc 0.0057 3.033 1.082 1.012 0.8660 -0.0368 0.4988 Baa -0.2688 19.448 6.939 6.487 -0.4037 0.6342 0.6594 20 O(17) Bbb -0.1978 14.316 5.108 4.775 0.3730 -0.5440 0.7516 Bcc 0.4666 -33.763 -12.048 -11.262 0.8354 0.5494 -0.0170 Baa -0.9238 66.843 23.851 22.297 0.6801 -0.5615 0.4715 21 O(17) Bbb -0.9066 65.603 23.409 21.883 -0.2231 0.4540 0.8626 Bcc 1.8304 -132.447 -47.260 -44.179 0.6984 0.6918 -0.1835 --------------------------------------------------------------------------------- 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 ----1858.2673 -9.0784 -4.0824 -0.0004 0.0003 0.0009 Low frequencies --- 5.0853 82.4903 153.4948 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 10.9903911 4.5960132 3.1647521 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 -- -1858.2672 82.4798 153.4945 Red. masses -- 1.1091 2.5811 2.3508 Frc consts -- 2.2565 0.0103 0.0326 IR Inten -- 854.8298 0.6572 1.3749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.02 -0.06 0.10 0.05 0.05 2 1 0.00 0.00 0.00 -0.04 -0.02 -0.07 0.18 0.10 0.10 3 1 0.00 0.00 0.00 -0.14 -0.01 -0.03 0.16 -0.04 0.05 4 1 0.00 0.00 0.00 -0.06 -0.03 -0.12 0.04 0.15 0.05 5 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.03 -0.02 6 6 0.00 0.01 0.00 0.02 -0.02 0.17 0.02 -0.08 -0.06 7 1 -0.02 0.01 0.02 0.07 0.11 0.29 0.06 -0.16 -0.14 8 1 0.00 0.00 0.00 0.02 -0.18 0.26 -0.01 0.03 -0.11 9 6 -0.02 -0.06 0.02 -0.02 -0.02 0.05 0.06 -0.09 0.09 10 1 0.61 0.70 -0.34 0.01 0.00 0.15 0.06 -0.07 0.18 11 1 0.03 0.11 -0.02 -0.19 -0.07 0.05 0.09 -0.25 0.13 12 6 0.01 0.01 0.00 0.10 0.06 -0.21 0.04 0.20 0.03 13 1 0.01 0.00 0.00 0.03 0.03 -0.38 -0.04 0.14 -0.28 14 1 0.00 0.00 0.00 0.06 0.04 -0.27 0.10 0.19 0.26 15 1 0.00 -0.01 0.00 0.30 0.17 -0.18 0.03 0.53 0.02 16 6 0.00 0.00 0.00 0.11 0.06 -0.05 -0.11 0.03 0.00 17 1 0.00 0.00 0.00 0.11 -0.03 0.05 -0.18 -0.06 -0.02 18 1 0.00 0.00 0.00 0.29 0.09 -0.09 -0.02 0.06 0.00 19 1 0.00 0.00 0.00 0.02 0.15 -0.17 -0.18 0.14 0.02 20 8 0.02 -0.02 -0.01 -0.10 -0.04 0.00 -0.06 -0.06 -0.05 21 8 -0.04 0.00 0.02 -0.02 -0.01 0.08 -0.04 -0.05 -0.03 4 5 6 A A A Frequencies -- 188.7376 199.3659 233.9577 Red. masses -- 1.0472 1.1037 1.1343 Frc consts -- 0.0220 0.0258 0.0366 IR Inten -- 0.0270 0.0705 0.1444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.03 0.04 -0.02 -0.01 0.00 -0.01 2 1 0.20 0.14 0.15 0.20 0.12 0.06 -0.36 -0.23 -0.27 3 1 -0.14 -0.26 0.10 -0.03 -0.11 0.04 0.13 0.41 -0.18 4 1 -0.10 0.10 -0.27 -0.05 0.15 -0.17 0.15 -0.20 0.37 5 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.01 6 6 0.00 0.01 0.00 0.01 -0.03 0.01 0.02 -0.01 0.02 7 1 0.00 -0.01 -0.02 0.03 -0.02 0.01 0.05 -0.01 0.01 8 1 -0.01 0.03 -0.01 0.02 -0.04 0.01 0.03 -0.01 0.01 9 6 0.00 0.00 0.02 0.01 -0.03 0.00 0.02 -0.03 0.03 10 1 -0.01 0.00 0.02 -0.01 -0.04 0.01 -0.01 -0.03 0.03 11 1 -0.01 -0.02 0.02 0.00 -0.02 0.00 0.01 -0.05 0.04 12 6 0.02 -0.01 -0.02 0.00 0.05 -0.01 0.03 0.02 0.00 13 1 0.12 -0.10 -0.20 -0.32 0.29 0.36 -0.04 0.06 0.01 14 1 -0.06 -0.13 0.12 0.19 0.37 -0.38 0.06 0.08 -0.05 15 1 0.01 0.20 -0.02 0.09 -0.42 0.01 0.07 -0.01 0.00 16 6 0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 17 1 0.16 0.35 -0.20 0.03 0.08 -0.06 0.10 0.25 -0.14 18 1 -0.39 -0.03 0.17 -0.12 -0.02 0.05 -0.29 -0.01 0.12 19 1 0.29 -0.36 0.05 0.07 -0.11 0.03 0.19 -0.24 0.05 20 8 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 21 8 -0.03 0.00 -0.01 -0.02 -0.01 0.01 -0.05 -0.01 -0.04 7 8 9 A A A Frequencies -- 274.4099 302.0661 320.7956 Red. masses -- 2.9703 3.1495 2.4134 Frc consts -- 0.1318 0.1693 0.1463 IR Inten -- 1.0709 0.3847 1.9208 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 -0.11 0.01 -0.04 0.07 0.14 0.13 -0.01 2 1 0.19 0.10 -0.20 -0.02 -0.01 0.13 0.21 0.06 -0.15 3 1 -0.09 0.17 -0.09 0.00 -0.09 0.09 0.29 0.27 -0.10 4 1 -0.08 0.25 -0.18 0.03 -0.08 0.04 0.07 0.29 0.19 5 6 0.00 -0.01 0.05 0.04 0.03 0.06 0.00 -0.05 0.01 6 6 0.00 0.01 0.12 0.01 0.01 -0.06 -0.04 -0.04 0.07 7 1 0.00 0.10 0.22 -0.02 -0.08 -0.15 -0.10 0.11 0.23 8 1 -0.02 -0.11 0.19 0.10 0.12 -0.14 0.01 -0.22 0.16 9 6 0.01 0.07 0.03 -0.07 -0.08 -0.05 -0.08 0.04 -0.11 10 1 -0.02 0.00 -0.09 -0.11 -0.15 -0.06 -0.02 0.03 -0.12 11 1 -0.01 0.17 0.00 -0.04 -0.10 -0.04 -0.06 0.17 -0.13 12 6 0.04 0.02 0.00 -0.14 0.08 -0.01 -0.15 0.02 0.01 13 1 0.10 -0.03 -0.08 -0.25 0.10 -0.09 -0.07 -0.02 -0.03 14 1 -0.02 -0.05 0.05 -0.03 0.15 0.12 -0.15 -0.03 0.19 15 1 0.06 0.11 0.00 -0.23 0.19 -0.02 -0.32 0.13 -0.02 16 6 -0.01 -0.19 0.13 0.25 0.01 0.00 0.06 0.00 -0.03 17 1 -0.08 -0.40 0.28 0.33 -0.05 0.19 0.15 0.16 -0.09 18 1 0.10 -0.29 -0.06 0.47 0.02 -0.08 -0.07 0.01 0.04 19 1 -0.09 -0.04 0.26 0.17 0.08 -0.20 0.16 -0.15 -0.08 20 8 0.05 -0.02 0.03 0.07 0.06 0.08 -0.05 -0.09 -0.02 21 8 -0.09 0.00 -0.22 -0.17 -0.07 -0.07 0.08 -0.04 0.06 10 11 12 A A A Frequencies -- 373.0380 417.5073 458.5490 Red. masses -- 2.4838 2.0077 4.0308 Frc consts -- 0.2036 0.2062 0.4994 IR Inten -- 1.6729 1.0226 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 0.15 -0.03 0.07 -0.05 0.11 0.01 -0.03 2 1 0.01 0.08 0.28 0.12 -0.01 -0.23 0.11 0.03 0.00 3 1 0.34 -0.09 0.09 -0.12 0.24 -0.06 0.26 -0.01 -0.08 4 1 0.09 0.04 0.33 -0.10 0.18 -0.07 0.08 0.08 0.10 5 6 -0.04 0.01 -0.05 -0.02 -0.05 0.11 0.02 0.01 -0.12 6 6 -0.04 0.07 -0.04 -0.08 0.05 -0.08 -0.09 0.10 0.08 7 1 -0.07 -0.02 -0.13 -0.23 -0.26 -0.36 0.10 0.10 0.04 8 1 -0.11 0.19 -0.09 -0.09 0.42 -0.28 -0.25 0.08 0.12 9 6 -0.01 0.08 0.07 -0.03 0.04 0.08 -0.20 -0.04 0.26 10 1 -0.02 0.11 0.09 0.04 0.06 0.07 0.05 -0.12 0.21 11 1 -0.02 0.02 0.08 -0.04 -0.05 0.10 -0.33 -0.21 0.28 12 6 0.07 -0.03 -0.01 0.03 -0.03 -0.02 -0.09 -0.04 -0.03 13 1 0.12 -0.04 0.04 0.06 -0.04 0.00 -0.17 -0.04 -0.14 14 1 -0.03 -0.07 -0.18 -0.05 -0.06 -0.17 -0.16 -0.04 -0.25 15 1 0.20 -0.14 0.00 0.18 -0.11 0.00 0.22 -0.03 0.00 16 6 0.09 -0.15 -0.04 0.05 0.07 0.05 -0.06 -0.02 -0.10 17 1 0.22 -0.15 0.15 0.08 0.13 0.03 -0.11 -0.05 -0.15 18 1 0.07 -0.29 -0.22 0.13 0.16 0.13 -0.09 -0.02 -0.09 19 1 0.16 -0.24 -0.03 0.02 0.08 -0.11 -0.07 0.01 -0.03 20 8 -0.14 -0.02 -0.08 0.00 -0.12 0.04 0.22 0.10 -0.04 21 8 -0.04 0.05 0.00 0.06 -0.04 -0.03 0.04 -0.10 0.00 13 14 15 A A A Frequencies -- 511.2958 521.5102 601.4983 Red. masses -- 3.0560 4.1121 3.9045 Frc consts -- 0.4707 0.6589 0.8323 IR Inten -- 3.2772 4.1555 6.5056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.01 0.12 -0.11 -0.10 0.20 -0.17 -0.11 2 1 -0.16 0.03 0.03 0.05 -0.13 -0.10 0.19 -0.19 -0.12 3 1 -0.23 0.03 0.07 -0.01 -0.11 -0.06 0.15 -0.17 -0.10 4 1 -0.01 -0.10 -0.13 0.18 -0.24 -0.20 0.22 -0.22 -0.15 5 6 0.06 0.16 0.01 0.17 0.02 -0.02 0.12 -0.10 0.03 6 6 0.09 0.07 0.00 0.08 0.21 -0.01 0.01 -0.02 0.02 7 1 0.20 0.05 -0.04 -0.05 0.13 -0.06 -0.10 -0.09 -0.03 8 1 0.20 0.10 -0.03 0.06 0.29 -0.05 0.01 0.06 -0.03 9 6 -0.07 -0.14 0.03 -0.01 0.16 -0.03 -0.07 -0.01 0.05 10 1 0.11 0.02 0.17 -0.18 -0.05 -0.17 0.05 0.23 0.25 11 1 -0.15 -0.35 0.07 0.00 0.33 -0.07 -0.20 -0.31 0.10 12 6 -0.12 -0.03 -0.02 0.00 0.04 -0.01 -0.10 -0.03 -0.02 13 1 -0.24 0.02 -0.05 0.07 0.02 0.03 -0.09 -0.02 0.01 14 1 -0.02 0.06 0.05 -0.05 -0.01 -0.03 -0.11 -0.03 -0.04 15 1 -0.16 0.02 -0.02 0.00 0.01 -0.01 -0.10 -0.05 -0.02 16 6 0.04 -0.01 0.14 -0.03 0.02 0.09 0.01 0.02 0.05 17 1 0.04 -0.11 0.26 -0.24 -0.11 -0.06 -0.17 -0.01 -0.17 18 1 -0.10 -0.22 -0.07 -0.15 -0.01 0.10 0.01 0.16 0.23 19 1 0.13 -0.06 0.42 -0.05 0.12 0.40 -0.07 0.14 0.11 20 8 -0.07 -0.06 -0.16 -0.08 -0.05 -0.05 -0.10 0.00 0.07 21 8 0.14 0.01 -0.02 -0.14 -0.22 0.12 -0.02 0.27 -0.08 16 17 18 A A A Frequencies -- 778.5773 817.0564 885.4944 Red. masses -- 2.8084 1.3781 2.2482 Frc consts -- 1.0030 0.5420 1.0386 IR Inten -- 0.1830 6.3791 6.4734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.04 -0.01 0.01 0.01 0.02 0.08 -0.05 2 1 -0.02 0.04 0.03 -0.04 0.01 0.02 -0.41 0.19 0.28 3 1 -0.05 0.06 0.03 -0.03 0.01 0.02 -0.02 -0.20 0.05 4 1 -0.09 0.10 0.07 0.01 -0.02 0.00 0.27 -0.34 -0.10 5 6 0.00 -0.02 0.03 0.02 0.01 0.02 0.06 0.15 -0.08 6 6 0.16 0.20 0.00 0.07 -0.01 0.08 -0.06 -0.12 -0.01 7 1 0.13 0.28 0.07 0.11 -0.30 -0.22 -0.04 -0.13 -0.03 8 1 0.27 0.11 0.03 0.03 0.33 -0.10 -0.07 -0.07 -0.04 9 6 0.01 0.00 -0.03 0.00 -0.04 0.04 -0.01 0.05 0.01 10 1 0.05 0.15 0.23 -0.13 -0.09 -0.29 0.08 0.06 0.08 11 1 -0.20 -0.48 0.06 0.11 0.58 -0.09 0.00 -0.01 0.02 12 6 -0.01 0.00 -0.02 -0.05 -0.04 -0.01 -0.02 0.04 -0.01 13 1 0.01 0.04 0.15 -0.29 -0.01 -0.24 0.23 -0.03 0.10 14 1 0.06 0.02 0.14 0.05 0.09 -0.06 -0.21 -0.13 -0.10 15 1 -0.24 -0.04 -0.04 0.11 0.13 0.01 0.01 -0.11 0.00 16 6 -0.07 -0.08 -0.18 -0.02 -0.03 -0.08 0.01 0.04 -0.05 17 1 -0.13 -0.07 -0.27 -0.08 -0.07 -0.12 -0.06 -0.10 0.00 18 1 -0.06 -0.02 -0.11 -0.06 -0.05 -0.09 -0.15 -0.14 -0.23 19 1 -0.11 -0.04 -0.22 -0.03 0.00 -0.01 0.08 0.04 0.26 20 8 -0.01 -0.11 0.15 -0.02 -0.01 0.04 -0.01 -0.09 0.15 21 8 0.00 -0.01 -0.03 0.03 0.04 -0.01 0.02 -0.03 -0.03 19 20 21 A A A Frequencies -- 890.4022 930.4207 953.1050 Red. masses -- 1.6002 1.9945 1.4035 Frc consts -- 0.7475 1.0173 0.7512 IR Inten -- 8.9075 1.7079 0.4898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.04 0.04 -0.04 -0.07 0.10 -0.05 0.04 2 1 0.03 -0.04 -0.06 0.03 0.03 0.05 0.18 -0.23 -0.28 3 1 -0.12 0.10 0.05 0.24 -0.14 -0.10 -0.30 0.20 0.09 4 1 -0.03 0.03 -0.02 0.03 0.00 0.07 0.11 -0.11 -0.29 5 6 0.04 -0.02 0.04 -0.05 0.05 -0.03 -0.02 0.05 0.06 6 6 0.02 -0.08 0.12 -0.13 0.09 0.08 -0.01 0.00 -0.01 7 1 -0.14 -0.42 -0.19 -0.17 -0.04 -0.04 -0.04 0.03 0.03 8 1 0.01 0.33 -0.10 -0.16 0.24 0.00 0.05 -0.04 0.00 9 6 0.01 0.04 -0.02 -0.01 -0.11 -0.07 0.00 0.00 0.00 10 1 0.11 0.00 0.13 -0.04 -0.06 -0.07 -0.01 0.00 0.01 11 1 -0.33 -0.11 -0.02 -0.23 0.00 -0.12 0.05 -0.02 0.00 12 6 0.01 0.04 -0.05 0.14 -0.05 0.00 0.00 0.00 0.01 13 1 0.28 0.03 0.30 -0.16 0.09 0.08 0.00 -0.01 -0.02 14 1 -0.05 -0.09 0.16 0.51 0.20 0.39 -0.02 0.00 -0.03 15 1 -0.36 -0.15 -0.09 -0.24 0.11 -0.04 0.05 0.00 0.02 16 6 0.00 -0.01 -0.05 0.00 0.04 0.01 -0.09 0.05 -0.06 17 1 -0.08 -0.08 -0.08 0.03 -0.02 0.11 0.23 0.05 0.39 18 1 -0.07 -0.06 -0.08 -0.06 -0.08 -0.12 -0.03 -0.23 -0.44 19 1 0.01 0.01 0.08 0.06 0.00 0.12 0.08 -0.23 -0.18 20 8 0.03 0.05 -0.08 -0.01 -0.01 0.05 0.01 -0.01 0.01 21 8 -0.03 0.00 0.02 0.03 0.00 -0.02 -0.01 0.01 0.01 22 23 24 A A A Frequencies -- 972.3330 1021.2176 1073.5782 Red. masses -- 1.7550 1.3246 3.1725 Frc consts -- 0.9776 0.8139 2.1543 IR Inten -- 2.9447 0.9444 7.9135 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.09 -0.06 -0.08 0.00 0.00 0.07 -0.06 2 1 -0.07 -0.04 -0.06 0.29 -0.06 -0.10 -0.30 0.17 0.21 3 1 -0.36 0.20 0.17 0.22 0.06 -0.12 0.05 -0.18 -0.01 4 1 0.07 -0.09 -0.17 -0.27 0.32 0.21 0.13 -0.14 0.02 5 6 0.13 -0.02 0.05 -0.01 0.01 0.00 -0.02 -0.02 -0.02 6 6 -0.11 0.01 -0.03 0.00 -0.01 0.00 0.02 0.01 0.05 7 1 -0.44 0.12 0.16 -0.08 0.00 0.02 -0.40 -0.06 0.05 8 1 -0.02 -0.13 0.03 0.15 -0.01 -0.03 0.00 0.13 -0.01 9 6 -0.03 -0.03 -0.03 0.01 0.00 -0.02 0.08 0.08 -0.02 10 1 -0.04 0.01 -0.06 -0.02 -0.01 0.01 -0.08 -0.02 0.17 11 1 0.08 -0.14 0.00 0.16 -0.09 0.01 0.16 -0.24 0.06 12 6 0.05 -0.03 0.05 -0.02 0.01 0.02 -0.05 -0.09 0.00 13 1 -0.16 0.00 -0.13 0.04 -0.03 -0.06 -0.36 -0.01 -0.21 14 1 0.16 0.10 0.01 -0.11 -0.03 -0.12 0.14 0.13 -0.04 15 1 0.19 0.11 0.07 0.16 -0.01 0.04 0.06 0.16 0.01 16 6 0.05 -0.04 -0.08 0.05 0.08 -0.05 -0.04 0.01 0.03 17 1 -0.23 -0.16 -0.36 -0.12 -0.19 0.01 0.10 0.08 0.15 18 1 -0.10 0.00 0.04 -0.24 -0.18 -0.25 0.04 -0.02 -0.04 19 1 -0.02 0.12 0.19 0.14 0.09 0.48 0.00 -0.08 -0.12 20 8 -0.01 0.02 -0.03 0.03 -0.03 0.01 0.17 -0.17 -0.10 21 8 0.00 0.01 0.00 -0.03 0.03 0.01 -0.14 0.12 0.10 25 26 27 A A A Frequencies -- 1088.8299 1106.0648 1136.9551 Red. masses -- 1.7544 2.1890 2.2695 Frc consts -- 1.2255 1.5778 1.7285 IR Inten -- 2.9167 8.7243 1.4343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 -0.01 0.00 0.04 0.02 -0.02 0.01 2 1 0.10 -0.11 -0.14 0.04 -0.04 -0.05 0.08 -0.04 -0.06 3 1 -0.21 0.21 0.08 -0.08 0.08 0.04 -0.01 0.05 0.00 4 1 -0.06 0.07 -0.10 -0.06 0.06 0.00 0.00 0.01 -0.04 5 6 0.02 0.02 -0.07 0.02 -0.05 -0.04 0.01 0.08 0.00 6 6 -0.03 0.00 -0.08 -0.01 -0.02 -0.03 -0.14 0.10 0.08 7 1 0.49 0.13 -0.05 -0.04 0.03 0.03 -0.04 0.06 0.02 8 1 -0.32 -0.16 0.06 -0.36 -0.07 0.07 -0.16 0.19 0.05 9 6 -0.03 -0.02 0.06 0.17 0.12 0.08 0.18 -0.14 0.00 10 1 -0.10 -0.15 0.01 0.22 0.21 0.26 0.08 -0.17 0.09 11 1 -0.20 0.37 -0.04 0.16 -0.01 0.12 0.64 0.01 0.00 12 6 0.04 0.00 -0.05 -0.08 -0.12 -0.11 -0.09 0.06 -0.07 13 1 0.07 0.05 0.16 -0.44 0.04 -0.08 0.24 -0.04 0.08 14 1 0.09 -0.01 0.17 0.20 0.10 0.11 -0.31 -0.16 -0.12 15 1 -0.25 -0.04 -0.08 -0.40 0.11 -0.15 -0.13 -0.21 -0.07 16 6 0.04 0.00 0.01 0.02 0.05 0.00 0.00 -0.06 0.00 17 1 -0.06 -0.03 -0.10 0.01 -0.05 0.10 -0.02 0.05 -0.15 18 1 -0.02 0.02 0.06 -0.07 -0.06 -0.10 0.07 0.09 0.15 19 1 0.01 0.07 0.13 0.08 0.01 0.18 -0.10 0.05 -0.12 20 8 0.05 -0.11 0.00 -0.04 0.06 0.04 0.00 -0.02 -0.01 21 8 -0.06 0.09 0.04 0.02 -0.07 -0.03 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1179.3430 1202.9521 1241.0959 Red. masses -- 1.1485 1.7163 2.3775 Frc consts -- 0.9412 1.4633 2.1577 IR Inten -- 15.5351 21.0985 9.2971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.03 0.04 -0.05 -0.07 -0.09 -0.02 2 1 0.04 -0.02 -0.02 -0.15 0.14 0.17 0.29 0.02 0.01 3 1 0.00 0.03 0.00 0.07 -0.15 -0.02 0.29 0.06 -0.18 4 1 -0.02 0.03 0.00 0.03 -0.04 0.13 -0.20 0.19 0.16 5 6 0.01 0.02 -0.02 0.06 -0.11 0.08 0.14 0.23 0.06 6 6 -0.01 0.00 0.01 0.04 0.04 -0.07 -0.02 -0.09 -0.05 7 1 0.05 -0.03 -0.04 -0.44 0.15 0.14 -0.33 0.02 0.13 8 1 0.04 0.03 -0.02 0.09 -0.17 0.03 0.28 -0.14 -0.08 9 6 -0.03 -0.01 -0.08 -0.03 -0.09 0.09 -0.02 0.06 0.08 10 1 0.38 0.00 0.79 0.05 -0.18 0.19 -0.02 0.00 -0.01 11 1 -0.03 0.36 -0.16 0.09 0.48 -0.03 -0.02 0.11 0.07 12 6 0.00 -0.02 0.05 0.01 0.04 -0.06 0.02 -0.04 -0.04 13 1 -0.05 -0.04 -0.10 0.13 0.05 0.16 -0.12 0.05 0.06 14 1 0.03 0.05 -0.06 -0.06 -0.10 0.12 0.12 0.02 0.12 15 1 0.16 0.05 0.06 -0.19 -0.13 -0.07 -0.17 0.05 -0.06 16 6 0.00 -0.02 0.00 -0.03 0.05 -0.02 -0.06 -0.08 0.00 17 1 0.01 0.02 -0.02 0.03 -0.04 0.17 0.04 0.17 -0.15 18 1 0.01 0.04 0.06 -0.06 -0.11 -0.22 0.16 0.04 0.04 19 1 -0.03 0.02 -0.03 0.08 -0.09 0.04 -0.14 -0.04 -0.36 20 8 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.02 -0.01 21 8 -0.02 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1247.5345 1282.3949 1335.9447 Red. masses -- 2.0504 1.8952 1.5461 Frc consts -- 1.8802 1.8364 1.6258 IR Inten -- 7.1171 50.3810 2.6832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.04 -0.04 0.02 -0.06 0.00 0.01 0.03 2 1 0.01 0.04 0.07 0.00 0.15 0.16 -0.10 0.00 0.04 3 1 -0.06 0.16 -0.01 0.12 -0.14 -0.06 -0.12 0.11 0.04 4 1 -0.21 0.24 0.14 0.02 -0.04 0.21 -0.07 0.10 -0.03 5 6 0.20 -0.05 -0.14 0.14 -0.05 0.16 0.06 -0.07 -0.13 6 6 0.04 0.02 0.03 -0.13 0.00 0.00 -0.06 0.00 0.05 7 1 -0.22 -0.08 -0.01 0.80 0.05 -0.13 0.14 -0.07 -0.06 8 1 -0.56 0.08 0.10 -0.05 -0.03 0.01 0.59 0.05 -0.11 9 6 0.01 -0.05 -0.05 0.02 0.03 -0.04 -0.10 0.03 0.01 10 1 -0.05 -0.01 -0.12 0.07 0.05 -0.02 -0.02 0.02 0.02 11 1 -0.22 -0.11 -0.07 0.03 -0.12 -0.01 0.56 -0.06 0.09 12 6 -0.01 0.03 0.05 0.00 -0.01 0.01 0.03 -0.02 -0.05 13 1 0.07 -0.04 -0.08 -0.01 -0.02 -0.03 0.03 0.05 0.16 14 1 -0.11 -0.02 -0.11 0.03 0.04 -0.04 0.14 0.03 0.17 15 1 0.16 -0.03 0.06 0.03 0.05 0.01 -0.02 0.05 -0.04 16 6 -0.08 0.03 0.05 -0.04 0.02 -0.03 -0.04 0.01 0.01 17 1 0.16 0.15 0.24 -0.02 -0.04 0.05 0.14 0.08 0.17 18 1 0.18 -0.01 -0.12 0.01 -0.09 -0.20 0.13 0.09 0.05 19 1 0.05 -0.18 -0.17 0.06 -0.14 -0.10 0.04 -0.06 0.10 20 8 -0.02 0.00 0.04 0.00 0.01 -0.04 0.00 0.00 0.02 21 8 0.00 0.01 -0.01 -0.02 0.00 0.01 0.00 0.01 -0.01 34 35 36 A A A Frequencies -- 1392.8636 1412.3302 1418.3094 Red. masses -- 1.3034 1.3907 1.3162 Frc consts -- 1.4898 1.6344 1.5599 IR Inten -- 8.7399 24.0931 5.7723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.07 0.07 0.06 0.00 0.00 -0.01 2 1 0.09 0.00 -0.03 0.21 -0.13 -0.34 0.00 0.01 0.02 3 1 0.05 -0.05 -0.01 0.32 -0.22 0.00 -0.03 0.01 0.00 4 1 0.03 -0.06 0.04 0.12 -0.28 -0.21 0.00 0.02 0.03 5 6 -0.01 0.03 0.04 0.02 -0.04 -0.07 0.00 0.00 0.01 6 6 0.08 0.00 0.01 -0.03 0.01 0.01 0.03 0.00 0.01 7 1 -0.03 -0.16 -0.12 0.00 0.02 0.02 0.03 -0.07 -0.06 8 1 -0.51 -0.10 0.17 0.21 0.04 -0.05 -0.14 -0.02 0.06 9 6 -0.11 0.01 -0.03 0.02 0.00 0.01 -0.07 0.01 -0.02 10 1 -0.03 0.05 0.07 0.01 0.00 0.00 -0.03 0.03 0.05 11 1 0.52 -0.12 0.06 -0.06 0.03 -0.01 0.29 -0.07 0.03 12 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.13 0.03 0.04 13 1 0.17 0.01 0.26 -0.01 0.00 -0.03 -0.44 0.13 -0.30 14 1 0.18 0.10 0.19 -0.01 -0.01 0.00 -0.31 -0.33 -0.18 15 1 0.20 0.12 -0.01 -0.01 -0.02 0.00 -0.49 -0.19 -0.04 16 6 0.02 0.00 0.02 0.03 0.04 0.10 0.01 0.00 0.01 17 1 -0.09 -0.01 -0.13 -0.24 0.01 -0.27 -0.03 0.01 -0.05 18 1 -0.10 -0.12 -0.10 -0.05 -0.29 -0.31 -0.04 -0.06 -0.05 19 1 -0.05 0.05 -0.14 0.00 -0.04 -0.35 -0.03 0.03 -0.07 20 8 0.00 0.00 0.00 0.00 0.00 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 -- 1425.5849 1472.6189 1484.7321 Red. masses -- 1.2534 1.0997 1.0643 Frc consts -- 1.5009 1.4050 1.3823 IR Inten -- 9.4628 0.7571 2.1200 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.04 0.02 0.01 0.00 0.03 0.01 0.00 2 1 -0.32 0.07 0.30 -0.20 -0.12 -0.12 -0.26 -0.19 -0.22 3 1 -0.32 0.22 0.02 0.00 -0.19 0.06 0.02 -0.30 0.09 4 1 -0.16 0.35 0.10 -0.09 0.18 0.01 -0.11 0.22 0.00 5 6 -0.02 -0.01 -0.01 -0.01 0.00 0.02 -0.01 0.02 0.02 6 6 -0.02 0.01 0.00 0.02 -0.07 -0.01 -0.01 0.04 0.00 7 1 0.01 -0.02 -0.02 0.07 0.37 0.41 -0.03 -0.22 -0.24 8 1 0.14 -0.03 -0.01 -0.18 0.51 -0.27 0.04 -0.31 0.17 9 6 0.02 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 0.00 10 1 0.02 -0.01 0.00 0.06 -0.06 0.00 -0.03 0.05 0.02 11 1 -0.07 0.02 0.00 0.11 -0.01 0.01 -0.06 0.01 -0.01 12 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 13 1 0.03 -0.02 0.01 0.03 0.01 0.06 -0.03 0.00 -0.03 14 1 0.02 0.03 0.00 0.01 0.01 -0.06 -0.01 -0.02 0.06 15 1 0.03 0.01 0.00 -0.04 0.09 -0.01 0.04 -0.05 0.01 16 6 0.04 0.03 0.09 -0.02 0.00 0.01 -0.03 -0.01 0.00 17 1 -0.22 0.00 -0.27 -0.06 0.08 -0.17 0.00 0.25 -0.26 18 1 -0.16 -0.30 -0.26 0.23 -0.01 -0.12 0.42 0.00 -0.19 19 1 -0.07 0.05 -0.37 0.08 -0.09 0.12 0.08 -0.08 0.28 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 40 41 42 A A A Frequencies -- 1490.5009 1494.3893 1495.7832 Red. masses -- 1.0437 1.0507 1.0494 Frc consts -- 1.3661 1.3825 1.3833 IR Inten -- 2.7251 2.4458 7.0411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.02 -0.02 2 1 -0.04 -0.01 -0.01 -0.06 0.06 0.14 0.12 -0.05 -0.16 3 1 0.04 0.00 -0.01 0.16 0.20 -0.11 -0.25 -0.25 0.14 4 1 -0.02 0.02 -0.05 -0.03 -0.01 -0.24 0.05 -0.01 0.37 5 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 6 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 7 1 0.00 -0.03 -0.04 0.03 0.04 0.04 0.03 0.06 0.06 8 1 0.02 -0.04 0.02 -0.05 0.06 -0.03 0.02 0.08 -0.06 9 6 0.02 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 10 1 0.05 -0.05 -0.02 -0.02 0.04 0.03 0.00 0.01 -0.01 11 1 -0.09 0.01 -0.03 -0.01 -0.01 -0.01 -0.06 0.00 -0.01 12 6 0.03 -0.03 -0.02 -0.01 0.03 -0.03 -0.01 0.02 -0.03 13 1 -0.27 0.26 0.53 -0.25 0.10 -0.06 -0.21 0.10 0.01 14 1 -0.31 -0.31 -0.12 -0.08 -0.22 0.50 -0.09 -0.19 0.36 15 1 0.15 0.55 0.00 0.35 -0.34 0.02 0.29 -0.19 0.02 16 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.03 0.00 17 1 -0.02 -0.05 0.03 -0.18 -0.18 -0.04 0.22 0.21 0.05 18 1 -0.01 0.02 0.03 0.15 0.09 0.04 -0.19 -0.12 -0.05 19 1 0.02 -0.03 -0.03 0.18 -0.25 -0.01 -0.23 0.31 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 43 44 45 A A A Frequencies -- 1498.3972 1519.3243 1584.3362 Red. masses -- 1.0558 1.0559 1.0591 Frc consts -- 1.3967 1.4361 1.5663 IR Inten -- 2.3874 8.2433 16.1944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.01 0.01 -0.03 0.00 0.00 0.00 2 1 0.41 0.23 0.22 0.14 -0.07 -0.18 0.02 0.00 0.00 3 1 -0.24 0.26 -0.02 -0.32 -0.26 0.17 -0.01 0.00 0.00 4 1 0.20 -0.31 0.24 0.04 0.02 0.42 0.01 -0.01 0.01 5 6 -0.04 -0.01 -0.02 0.00 0.04 -0.03 -0.01 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 7 1 -0.02 0.02 0.02 -0.05 -0.04 -0.03 -0.03 -0.03 -0.05 8 1 0.03 0.03 -0.02 0.05 -0.04 0.01 -0.01 -0.05 0.04 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 10 1 -0.01 0.01 0.02 -0.01 0.01 0.01 0.68 -0.65 -0.27 11 1 -0.02 0.02 -0.01 0.01 0.01 0.01 0.00 -0.12 0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 -0.01 0.02 0.05 0.01 -0.01 -0.01 -0.04 -0.01 -0.06 14 1 -0.02 -0.01 -0.04 0.01 0.01 -0.01 0.03 0.01 0.04 15 1 0.00 0.07 0.00 -0.02 -0.01 0.00 0.01 -0.05 0.00 16 6 -0.02 0.00 0.02 0.00 0.04 0.00 0.00 0.00 0.00 17 1 -0.06 0.21 -0.28 -0.29 -0.40 0.06 -0.01 0.00 -0.01 18 1 0.38 -0.04 -0.21 0.04 0.18 0.19 0.02 0.01 0.00 19 1 0.09 -0.08 0.23 0.25 -0.36 -0.19 0.01 -0.01 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 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 -- 3019.8458 3031.0226 3057.5070 Red. masses -- 1.0453 1.0623 1.0351 Frc consts -- 5.6167 5.7501 5.7012 IR Inten -- 24.0605 17.9313 14.4477 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 0.03 -0.03 -0.02 2 1 0.00 0.00 0.00 -0.01 0.03 -0.02 -0.09 0.45 -0.29 3 1 0.00 0.00 0.00 0.01 0.01 0.02 0.18 0.13 0.50 4 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.45 -0.29 0.04 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 -0.02 0.00 0.00 0.00 7 1 0.01 -0.06 0.06 0.12 -0.61 0.63 0.00 0.02 -0.02 8 1 -0.01 -0.02 -0.04 -0.07 -0.19 -0.39 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 -0.01 -0.04 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 0.29 0.77 -0.24 -0.03 -0.08 0.02 0.00 0.00 0.00 14 1 0.22 -0.24 -0.07 -0.03 0.03 0.01 0.00 0.00 0.00 15 1 -0.05 -0.01 0.38 0.00 0.00 -0.03 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 17 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.11 0.08 0.07 18 1 0.00 0.00 0.00 -0.01 0.04 -0.03 0.06 -0.18 0.13 19 1 0.00 0.00 0.00 -0.02 -0.02 0.01 0.16 0.12 -0.03 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 -- 3062.5901 3090.0359 3092.3418 Red. masses -- 1.0370 1.0926 1.0944 Frc consts -- 5.7305 6.1464 6.1662 IR Inten -- 18.8464 12.3436 6.3403 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 0.16 -0.10 0.00 0.02 -0.01 0.00 0.02 -0.01 3 1 0.07 0.05 0.19 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 4 1 -0.17 -0.10 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.01 -0.06 -0.01 -0.01 -0.06 7 1 -0.01 0.05 -0.05 0.04 -0.19 0.18 0.04 -0.21 0.20 8 1 0.00 0.01 0.02 0.10 0.28 0.52 0.10 0.28 0.53 9 6 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.01 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 0.02 0.03 -0.07 -0.33 0.01 -0.03 -0.12 12 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 -0.04 0.05 13 1 0.00 0.01 0.00 -0.11 -0.28 0.08 0.13 0.32 -0.09 14 1 0.00 0.00 0.00 0.19 -0.18 -0.07 -0.23 0.22 0.09 15 1 0.00 0.00 0.00 -0.06 0.01 0.52 0.07 -0.02 -0.54 16 6 0.03 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.30 -0.22 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.16 0.48 -0.35 -0.01 0.02 -0.01 0.00 0.01 -0.01 19 1 -0.45 -0.33 0.09 0.00 0.00 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 -- 3113.0276 3133.9280 3134.5232 Red. masses -- 1.0889 1.1026 1.1004 Frc consts -- 6.2176 6.3802 6.3700 IR Inten -- 17.7941 3.6218 26.6538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.02 -0.01 0.00 -0.01 2 1 0.00 0.01 -0.01 -0.06 0.27 -0.17 0.00 -0.01 0.00 3 1 -0.01 -0.01 -0.03 -0.03 -0.03 -0.07 0.02 0.02 0.06 4 1 -0.02 -0.01 0.00 0.22 0.13 -0.01 0.05 0.03 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.02 -0.12 0.11 0.00 -0.01 0.01 -0.01 0.03 -0.03 8 1 0.04 0.12 0.23 0.00 0.01 0.02 -0.01 -0.04 -0.07 9 6 0.01 -0.02 -0.07 0.00 0.00 0.00 0.00 0.01 0.03 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.07 0.18 0.83 0.00 0.00 0.01 0.03 -0.08 -0.35 12 6 -0.02 0.03 0.01 0.00 0.00 0.00 -0.05 0.05 0.05 13 1 -0.04 -0.09 0.03 0.00 0.00 0.00 -0.03 -0.03 0.03 14 1 0.26 -0.26 -0.09 -0.02 0.02 0.01 0.52 -0.52 -0.17 15 1 0.01 0.01 -0.10 0.00 0.00 0.02 0.06 0.00 -0.52 16 6 0.00 0.00 0.00 0.02 0.07 -0.03 0.00 0.00 0.00 17 1 0.02 -0.01 -0.01 0.07 -0.03 -0.05 -0.02 0.01 0.01 18 1 0.00 -0.01 0.01 0.17 -0.48 0.36 0.00 -0.01 0.01 19 1 0.02 0.02 0.00 -0.52 -0.36 0.09 -0.03 -0.02 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 55 56 57 A A A Frequencies -- 3139.6714 3140.6172 3157.0734 Red. masses -- 1.1026 1.1026 1.1008 Frc consts -- 6.4041 6.4075 6.4643 IR Inten -- 21.5668 23.3410 14.7074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.08 -0.05 -0.07 0.01 0.00 0.00 0.00 2 1 0.09 -0.47 0.28 -0.10 0.40 -0.26 0.00 0.00 0.00 3 1 0.24 0.20 0.70 0.07 0.05 0.23 0.00 0.00 0.01 4 1 0.17 0.12 -0.03 0.63 0.38 -0.06 0.03 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.03 0.05 0.00 0.01 0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.04 0.00 0.01 0.03 0.00 -0.01 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.03 0.01 -0.02 0.02 0.01 0.01 -0.01 0.00 15 1 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.01 16 6 0.01 0.02 -0.01 -0.01 -0.03 0.01 -0.08 0.04 0.03 17 1 0.01 0.00 -0.01 -0.04 0.03 0.03 0.62 -0.48 -0.42 18 1 0.04 -0.12 0.09 -0.07 0.20 -0.15 0.05 -0.19 0.15 19 1 -0.12 -0.08 0.02 0.20 0.14 -0.03 0.28 0.22 -0.05 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 -- 610.268391233.408121390.05507 X 0.99989 -0.00930 0.01114 Y 0.00808 0.99443 0.10511 Z -0.01206 -0.10501 0.99440 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14193 0.07022 0.06231 Rotational constants (GHZ): 2.95729 1.46321 1.29832 1 imaginary frequencies ignored. Zero-point vibrational energy 470391.7 (Joules/Mol) 112.42633 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.67 220.84 271.55 286.84 336.61 (Kelvin) 394.81 434.61 461.55 536.72 600.70 659.75 735.64 750.34 865.42 1120.20 1175.56 1274.03 1281.09 1338.67 1371.30 1398.97 1469.30 1544.64 1566.58 1591.38 1635.82 1696.81 1730.78 1785.66 1794.92 1845.08 1922.12 2004.02 2032.03 2040.63 2051.10 2118.77 2136.20 2144.50 2150.09 2152.10 2155.86 2185.97 2279.50 4344.88 4360.96 4399.07 4406.38 4445.87 4449.18 4478.95 4509.02 4509.87 4517.28 4518.64 4542.32 Zero-point correction= 0.179163 (Hartree/Particle) Thermal correction to Energy= 0.188476 Thermal correction to Enthalpy= 0.189420 Thermal correction to Gibbs Free Energy= 0.145161 Sum of electronic and zero-point Energies= -386.601451 Sum of electronic and thermal Energies= -386.592138 Sum of electronic and thermal Enthalpies= -386.591193 Sum of electronic and thermal Free Energies= -386.635452 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.270 35.269 93.151 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.439 Vibrational 116.493 29.307 23.146 Vibration 1 0.600 1.961 3.831 Vibration 2 0.619 1.899 2.628 Vibration 3 0.633 1.855 2.240 Vibration 4 0.637 1.841 2.139 Vibration 5 0.654 1.789 1.848 Vibration 6 0.677 1.721 1.568 Vibration 7 0.694 1.670 1.405 Vibration 8 0.706 1.634 1.306 Vibration 9 0.744 1.527 1.067 Vibration 10 0.781 1.432 0.900 Vibration 11 0.817 1.342 0.770 Vibration 12 0.866 1.225 0.630 Vibration 13 0.876 1.202 0.606 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.170058D-66 -66.769403 -153.742233 Total V=0 0.436081D+16 15.639567 36.011434 Vib (Bot) 0.466280D-80 -80.331353 -184.969776 Vib (Bot) 1 0.249593D+01 0.397232 0.914660 Vib (Bot) 2 0.131967D+01 0.120466 0.277383 Vib (Bot) 3 0.106090D+01 0.025675 0.059119 Vib (Bot) 4 0.100039D+01 0.000169 0.000390 Vib (Bot) 5 0.840387D+00 -0.075521 -0.173893 Vib (Bot) 6 0.702687D+00 -0.153238 -0.352844 Vib (Bot) 7 0.628853D+00 -0.201451 -0.463858 Vib (Bot) 8 0.585710D+00 -0.232318 -0.534931 Vib (Bot) 9 0.487030D+00 -0.312445 -0.719430 Vib (Bot) 10 0.421366D+00 -0.375341 -0.864254 Vib (Bot) 11 0.371371D+00 -0.430191 -0.990552 Vib (Bot) 12 0.318208D+00 -0.497289 -1.145051 Vib (Bot) 13 0.309084D+00 -0.509924 -1.174143 Vib (Bot) 14 0.247864D+00 -0.605787 -1.394876 Vib (V=0) 0.119569D+03 2.077617 4.783891 Vib (V=0) 1 0.304551D+01 0.483661 1.113670 Vib (V=0) 2 0.191122D+01 0.281310 0.647740 Vib (V=0) 3 0.167282D+01 0.223450 0.514512 Vib (V=0) 4 0.161838D+01 0.209081 0.481427 Vib (V=0) 5 0.147788D+01 0.169639 0.390609 Vib (V=0) 6 0.136242D+01 0.134311 0.309263 Vib (V=0) 7 0.130340D+01 0.115079 0.264978 Vib (V=0) 8 0.127010D+01 0.103838 0.239096 Vib (V=0) 9 0.119800D+01 0.078455 0.180650 Vib (V=0) 10 0.115387D+01 0.062158 0.143124 Vib (V=0) 11 0.112283D+01 0.050314 0.115852 Vib (V=0) 12 0.109267D+01 0.038489 0.088623 Vib (V=0) 13 0.108782D+01 0.036557 0.084176 Vib (V=0) 14 0.105806D+01 0.024512 0.056442 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.366165D+06 5.563676 12.810838 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000150 -0.000000384 0.000000277 2 1 0.000000058 0.000000092 0.000000153 3 1 0.000000303 0.000000191 0.000000237 4 1 0.000000008 0.000000086 0.000000432 5 6 0.000000721 -0.000000023 0.000000061 6 6 -0.000000901 0.000000170 0.000000005 7 1 0.000000101 0.000000319 0.000000343 8 1 0.000000121 -0.000000051 0.000000125 9 6 0.000003149 0.000004778 -0.000002806 10 1 -0.000000435 -0.000003164 0.000001613 11 1 -0.000000103 0.000000164 -0.000000339 12 6 0.000000124 0.000000519 -0.000000647 13 1 0.000000333 -0.000000287 0.000000024 14 1 -0.000000031 -0.000000332 -0.000000311 15 1 0.000000088 -0.000000367 -0.000000155 16 6 -0.000000039 0.000000332 0.000000173 17 1 -0.000000228 0.000000046 0.000000032 18 1 0.000000123 0.000000407 0.000000076 19 1 -0.000000418 0.000000466 0.000000054 20 8 0.000004979 -0.000004728 -0.000003302 21 8 -0.000008105 0.000001766 0.000003953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008105 RMS 0.000001783 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018216 RMS 0.000003317 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 --- -0.17532 0.00147 0.00260 0.00283 0.00310 Eigenvalues --- 0.01308 0.02628 0.03122 0.03930 0.04151 Eigenvalues --- 0.04386 0.04493 0.04522 0.04592 0.04763 Eigenvalues --- 0.05668 0.05765 0.07228 0.07611 0.07880 Eigenvalues --- 0.09906 0.10984 0.11780 0.12134 0.12301 Eigenvalues --- 0.12619 0.13696 0.14287 0.14672 0.14942 Eigenvalues --- 0.15054 0.15570 0.18762 0.20298 0.23065 Eigenvalues --- 0.23661 0.25786 0.27943 0.29360 0.30382 Eigenvalues --- 0.32207 0.32888 0.32997 0.33360 0.33918 Eigenvalues --- 0.34054 0.34119 0.34259 0.34297 0.34404 Eigenvalues --- 0.34499 0.34834 0.34882 0.35196 0.55285 Eigenvalues --- 0.76767 1.55266 Eigenvectors required to have negative eigenvalues: R13 R20 A15 A11 D36 1 0.94725 -0.16865 -0.08655 -0.06646 0.06215 D31 D33 D41 D39 A17 1 -0.05745 -0.05740 0.05718 -0.05712 0.05640 Angle between quadratic step and forces= 86.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R2 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 R3 2.05835 0.00000 0.00000 0.00000 0.00000 2.05835 R4 2.87000 0.00000 0.00000 0.00000 0.00000 2.87000 R5 2.92806 -0.00001 0.00000 0.00000 0.00000 2.92807 R6 2.87720 0.00000 0.00000 0.00000 0.00000 2.87720 R7 2.70686 -0.00001 0.00000 0.00000 0.00000 2.70686 R8 2.06848 0.00000 0.00000 0.00000 0.00000 2.06848 R9 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R10 2.84507 0.00000 0.00000 0.00000 0.00000 2.84506 R11 2.05724 0.00000 0.00000 0.00000 0.00000 2.05724 R12 2.83856 0.00000 0.00000 0.00000 0.00000 2.83856 R13 2.24091 0.00000 0.00000 -0.00004 -0.00004 2.24087 R14 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R15 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R16 2.06117 0.00000 0.00000 0.00000 0.00000 2.06117 R17 2.05422 0.00000 0.00000 0.00000 0.00000 2.05422 R18 2.06028 0.00000 0.00000 0.00000 0.00000 2.06028 R19 2.05868 0.00000 0.00000 0.00000 0.00000 2.05868 R20 2.62115 0.00001 0.00000 0.00003 0.00003 2.62118 A1 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A2 1.89477 0.00000 0.00000 0.00000 0.00000 1.89477 A3 1.91800 0.00000 0.00000 0.00000 0.00000 1.91800 A4 1.89672 0.00000 0.00000 0.00000 0.00000 1.89672 A5 1.92982 0.00000 0.00000 0.00000 0.00000 1.92981 A6 1.92819 0.00000 0.00000 0.00000 0.00000 1.92819 A7 1.93404 0.00000 0.00000 0.00000 0.00000 1.93404 A8 1.94239 0.00000 0.00000 0.00000 0.00000 1.94239 A9 1.81785 0.00000 0.00000 0.00000 0.00000 1.81785 A10 1.95988 0.00000 0.00000 0.00000 0.00000 1.95987 A11 1.85235 -0.00001 0.00000 0.00000 0.00000 1.85236 A12 1.95043 0.00000 0.00000 0.00000 0.00000 1.95043 A13 1.88379 0.00000 0.00000 0.00000 0.00000 1.88379 A14 1.87914 0.00000 0.00000 0.00000 0.00000 1.87914 A15 1.97398 -0.00001 0.00000 0.00000 0.00000 1.97398 A16 1.87827 0.00000 0.00000 0.00000 0.00000 1.87828 A17 1.93254 0.00001 0.00000 0.00000 0.00000 1.93254 A18 1.91291 0.00000 0.00000 0.00000 0.00000 1.91291 A19 1.99670 0.00000 0.00000 0.00000 0.00000 1.99671 A20 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 A21 1.99642 0.00000 0.00000 0.00000 0.00000 1.99642 A22 1.93201 0.00000 0.00000 0.00000 0.00000 1.93200 A23 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A24 1.93578 0.00000 0.00000 0.00000 0.00000 1.93578 A25 1.87820 0.00000 0.00000 0.00000 0.00000 1.87820 A26 1.87437 0.00000 0.00000 0.00000 0.00000 1.87437 A27 1.89212 0.00000 0.00000 0.00000 0.00000 1.89213 A28 1.95282 0.00000 0.00000 0.00000 0.00000 1.95283 A29 1.91172 0.00000 0.00000 0.00000 0.00000 1.91172 A30 1.91726 0.00000 0.00000 0.00000 0.00000 1.91725 A31 1.89762 0.00000 0.00000 0.00000 0.00000 1.89762 A32 1.88771 0.00000 0.00000 0.00000 0.00000 1.88771 A33 1.89568 0.00000 0.00000 0.00000 0.00000 1.89568 A34 1.91884 -0.00002 0.00000 -0.00001 -0.00001 1.91883 A35 1.76121 0.00000 0.00000 -0.00001 -0.00001 1.76120 D1 -1.04044 0.00000 0.00000 0.00008 0.00008 -1.04036 D2 1.15360 0.00000 0.00000 0.00008 0.00008 1.15367 D3 -3.02540 0.00000 0.00000 0.00008 0.00008 -3.02532 D4 1.05197 0.00000 0.00000 0.00008 0.00008 1.05205 D5 -3.03718 0.00000 0.00000 0.00008 0.00008 -3.03710 D6 -0.93299 0.00000 0.00000 0.00008 0.00008 -0.93291 D7 -3.13080 0.00000 0.00000 0.00008 0.00008 -3.13073 D8 -0.93677 0.00000 0.00000 0.00007 0.00007 -0.93669 D9 1.16742 0.00000 0.00000 0.00007 0.00007 1.16750 D10 1.26831 0.00000 0.00000 0.00004 0.00004 1.26835 D11 -0.75467 0.00000 0.00000 0.00004 0.00004 -0.75463 D12 -2.87072 0.00000 0.00000 0.00004 0.00004 -2.87068 D13 -0.91589 0.00000 0.00000 0.00004 0.00004 -0.91585 D14 -2.93888 0.00000 0.00000 0.00004 0.00004 -2.93884 D15 1.22826 0.00000 0.00000 0.00004 0.00004 1.22829 D16 -3.05181 0.00000 0.00000 0.00004 0.00004 -3.05176 D17 1.20840 0.00000 0.00000 0.00004 0.00004 1.20843 D18 -0.90765 0.00000 0.00000 0.00004 0.00004 -0.90762 D19 -3.12881 0.00000 0.00000 0.00011 0.00011 -3.12870 D20 -1.02324 0.00000 0.00000 0.00011 0.00011 -1.02313 D21 1.05755 0.00000 0.00000 0.00011 0.00011 1.05765 D22 -0.94919 0.00000 0.00000 0.00011 0.00011 -0.94908 D23 1.15638 0.00000 0.00000 0.00011 0.00011 1.15649 D24 -3.04601 0.00000 0.00000 0.00011 0.00011 -3.04591 D25 1.13014 0.00000 0.00000 0.00011 0.00011 1.13025 D26 -3.04748 0.00000 0.00000 0.00011 0.00011 -3.04737 D27 -0.96669 0.00000 0.00000 0.00011 0.00011 -0.96658 D28 -3.05559 0.00000 0.00000 -0.00001 -0.00001 -3.05559 D29 1.18510 -0.00001 0.00000 -0.00001 -0.00001 1.18509 D30 -0.95680 0.00000 0.00000 0.00000 0.00000 -0.95680 D31 -1.44085 0.00000 0.00000 -0.00007 -0.00007 -1.44092 D32 2.42283 0.00000 0.00000 -0.00008 -0.00008 2.42275 D33 0.67600 0.00000 0.00000 -0.00007 -0.00007 0.67593 D34 -1.74350 0.00000 0.00000 -0.00009 -0.00009 -1.74359 D35 2.74547 0.00000 0.00000 -0.00007 -0.00007 2.74541 D36 0.32597 0.00000 0.00000 -0.00008 -0.00008 0.32589 D37 1.14445 0.00000 0.00000 0.00000 0.00000 1.14444 D38 -3.04668 0.00000 0.00000 0.00000 0.00000 -3.04668 D39 -0.93436 0.00000 0.00000 0.00000 0.00000 -0.93436 D40 -1.27517 0.00000 0.00000 -0.00002 -0.00002 -1.27519 D41 0.81689 0.00000 0.00000 -0.00002 -0.00002 0.81688 D42 2.92921 0.00000 0.00000 -0.00001 -0.00001 2.92920 D43 -0.89405 0.00000 0.00000 0.00001 0.00001 -0.89404 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-4.813072D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5187 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5495 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5225 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4324 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0946 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0913 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5055 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5021 -DE/DX = 0.0 ! ! R13 R(10,21) 1.1858 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0953 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0907 -DE/DX = 0.0 ! ! R17 R(16,17) 1.087 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0903 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0894 -DE/DX = 0.0 ! ! R20 R(20,21) 1.3871 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6094 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5624 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8934 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6742 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.5705 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4772 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.8125 -DE/DX = 0.0 ! ! A8 A(1,5,16) 111.2905 -DE/DX = 0.0 ! ! A9 A(1,5,20) 104.1551 -DE/DX = 0.0 ! ! A10 A(6,5,16) 112.2926 -DE/DX = 0.0 ! ! A11 A(6,5,20) 106.132 -DE/DX = 0.0 ! ! A12 A(16,5,20) 111.7513 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.9331 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.6667 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.1009 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.6172 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.7266 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.6017 -DE/DX = 0.0 ! ! A19 A(6,9,11) 114.4025 -DE/DX = 0.0 ! ! A20 A(6,9,12) 117.7109 -DE/DX = 0.0 ! ! A21 A(11,9,12) 114.3865 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.6958 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.6512 -DE/DX = 0.0 ! ! A24 A(9,12,15) 110.912 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.613 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.3935 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.4107 -DE/DX = 0.0 ! ! A28 A(5,16,17) 111.8886 -DE/DX = 0.0 ! ! A29 A(5,16,18) 109.5336 -DE/DX = 0.0 ! ! A30 A(5,16,19) 109.8508 -DE/DX = 0.0 ! ! A31 A(17,16,18) 108.7257 -DE/DX = 0.0 ! ! A32 A(17,16,19) 108.1577 -DE/DX = 0.0 ! ! A33 A(18,16,19) 108.6143 -DE/DX = 0.0 ! ! A34 A(5,20,21) 109.9414 -DE/DX = 0.0 ! ! A35 A(10,21,20) 100.9096 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -59.6129 -DE/DX = 0.0 ! ! D2 D(2,1,5,16) 66.0962 -DE/DX = 0.0 ! ! D3 D(2,1,5,20) -173.3426 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.2734 -DE/DX = 0.0 ! ! D5 D(3,1,5,16) -174.0175 -DE/DX = 0.0 ! ! D6 D(3,1,5,20) -53.4563 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -179.3818 -DE/DX = 0.0 ! ! D8 D(4,1,5,16) -53.6727 -DE/DX = 0.0 ! ! D9 D(4,1,5,20) 66.8885 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 72.669 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -43.2393 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -164.4801 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) -52.4769 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) -168.3853 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) 70.374 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) -174.8556 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) 69.236 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) -52.0047 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -179.2676 -DE/DX = 0.0 ! ! D20 D(1,5,16,18) -58.6274 -DE/DX = 0.0 ! ! D21 D(1,5,16,19) 60.5929 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) -54.3843 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) 66.2559 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) -174.5238 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) 64.7522 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) -174.6076 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -55.3873 -DE/DX = 0.0 ! ! D28 D(1,5,20,21) -175.0722 -DE/DX = 0.0 ! ! D29 D(6,5,20,21) 67.9012 -DE/DX = 0.0 ! ! D30 D(16,5,20,21) -54.8206 -DE/DX = 0.0 ! ! D31 D(5,6,9,11) -82.5546 -DE/DX = 0.0 ! ! D32 D(5,6,9,12) 138.8181 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) 38.7321 -DE/DX = 0.0 ! ! D34 D(7,6,9,12) -99.8952 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 157.304 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) 18.6767 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 65.5719 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -174.5618 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) -53.5349 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -73.0618 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 46.8044 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 167.8314 -DE/DX = 0.0 ! ! D43 D(5,20,21,10) -51.2252 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE213\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,1.997845041,-1.0518446158,-0.6975959365\H,2.191007 7124,-1.961200623,-0.1291506882\H,1.6590558698,-1.3305755778,-1.694791 9044\H,2.9297529555,-0.4953661068,-0.7887317419\C,0.9459166847,-0.2145 151881,0.0087240209\C,-0.3787467826,-1.0046483695,0.1563613551\H,-0.22 97261584,-1.7722943484,0.9222913731\H,-0.5675027432,-1.5144580958,-0.7 898764131\C,-1.5536885022,-0.1287691868,0.5013387013\H,-1.0664141945,1 .0364799045,0.0363636806\H,-1.6439346905,0.1061051659,1.5605052075\C,- 2.8598641599,-0.4099463358,-0.1850647945\H,-3.2514210561,-1.3882946961 ,0.1137015947\H,-3.6131175849,0.3363044168,0.0633376608\H,-2.734820406 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PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 5 days 14 hours 37 minutes 11.1 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 01:54:38 2018.