Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104371/Gau-18254.inp" -scrdir="/scratch/9104371/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 18266. 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 8-Mar-2018 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=c5t-oh-avtz-15-ts06.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 2.06483 -0.81394 0.96394 1 2.2838 -0.41392 1.9613 1 1.58616 -1.79077 1.0763 1 3.01042 -0.9485 0.42762 6 1.14997 0.1454 0.20088 6 -0.20639 0.37734 0.95224 1 -0.27097 1.42304 1.28561 1 -0.24593 -0.25426 1.84605 6 -1.43526 0.06072 0.09861 1 -0.93116 -1.05442 -0.47061 6 -2.73392 -0.20576 0.81465 1 -3.07728 0.69685 1.34287 1 -3.51135 -0.49072 0.09897 1 -2.6176 -1.0075 1.55092 6 1.86602 1.45888 -0.12516 1 1.20987 2.15469 -0.66015 1 2.1896 1.94459 0.80199 1 2.75055 1.26984 -0.74242 8 0.84446 -0.40441 -1.11688 8 0.06321 -1.58481 -0.95961 8 -1.63329 0.91414 -0.98041 1 -0.80269 0.93597 -1.49428 Add virtual bond connecting atoms C9 and H10 Dist= 2.55D+00. Add virtual bond connecting atoms O20 and H10 Dist= 2.32D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0967 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0936 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0954 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5296 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5678 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5311 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4602 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0995 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0952 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5294 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.3497 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5067 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.3899 calculate D2E/DX2 analytically ! ! R14 R(10,20) 1.2285 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.1007 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0944 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0947 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0959 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0955 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.095 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.4242 calculate D2E/DX2 analytically ! ! R22 R(21,22) 0.9769 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6496 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5252 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.1416 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5679 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.4677 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.433 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.7868 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.3806 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 109.8281 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.3174 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 107.8904 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 103.2198 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.684 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.6975 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 113.3915 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.394 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.5986 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.886 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 96.1041 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 117.6395 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 114.8769 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 112.0994 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 103.4807 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 110.7766 calculate D2E/DX2 analytically ! ! A25 A(9,10,20) 145.7809 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 110.6023 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 110.3368 calculate D2E/DX2 analytically ! ! A28 A(9,11,14) 110.9508 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.8026 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.1153 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.9415 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.6316 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 109.7703 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 110.4694 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 107.9681 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.5467 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.3607 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 109.098 calculate D2E/DX2 analytically ! ! A39 A(10,20,19) 97.4774 calculate D2E/DX2 analytically ! ! A40 A(9,21,22) 107.5139 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -59.3163 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 67.2433 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -179.0388 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 60.7139 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -172.7265 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -59.0086 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -179.1696 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -52.6101 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 61.1078 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 113.984 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -3.7455 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -124.4282 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -12.0642 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -129.7937 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 109.5236 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -125.1602 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 117.1103 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -3.5724 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -179.2319 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -59.5499 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 59.8865 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -52.9638 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 66.7182 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -173.8454 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 62.9831 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -177.3348 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -57.8984 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 66.2656 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -55.8066 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -174.8666 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 40.9114 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 159.7994 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -67.0282 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 163.1048 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -78.0072 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) 55.1652 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -80.7894 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 38.0986 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 171.271 calculate D2E/DX2 analytically ! ! D40 D(6,9,10,20) -40.2537 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,20) -163.4131 calculate D2E/DX2 analytically ! ! D42 D(21,9,10,20) 77.1781 calculate D2E/DX2 analytically ! ! D43 D(6,9,11,12) 65.018 calculate D2E/DX2 analytically ! ! D44 D(6,9,11,13) -175.7943 calculate D2E/DX2 analytically ! ! D45 D(6,9,11,14) -54.9571 calculate D2E/DX2 analytically ! ! D46 D(10,9,11,12) 175.0278 calculate D2E/DX2 analytically ! ! D47 D(10,9,11,13) -65.7844 calculate D2E/DX2 analytically ! ! D48 D(10,9,11,14) 55.0527 calculate D2E/DX2 analytically ! ! D49 D(21,9,11,12) -69.9382 calculate D2E/DX2 analytically ! ! D50 D(21,9,11,13) 49.2495 calculate D2E/DX2 analytically ! ! D51 D(21,9,11,14) 170.0867 calculate D2E/DX2 analytically ! ! D52 D(6,9,21,22) 52.9914 calculate D2E/DX2 analytically ! ! D53 D(10,9,21,22) -50.4052 calculate D2E/DX2 analytically ! ! D54 D(11,9,21,22) -170.7187 calculate D2E/DX2 analytically ! ! D55 D(9,10,20,19) -14.036 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,10) 65.0643 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 128 maximum allowed number of steps= 132. 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 2.064834 -0.813944 0.963942 2 1 0 2.283804 -0.413918 1.961295 3 1 0 1.586158 -1.790769 1.076297 4 1 0 3.010416 -0.948502 0.427624 5 6 0 1.149968 0.145396 0.200881 6 6 0 -0.206385 0.377335 0.952244 7 1 0 -0.270967 1.423040 1.285605 8 1 0 -0.245932 -0.254258 1.846049 9 6 0 -1.435262 0.060718 0.098607 10 1 0 -0.931159 -1.054424 -0.470612 11 6 0 -2.733924 -0.205762 0.814645 12 1 0 -3.077275 0.696852 1.342873 13 1 0 -3.511346 -0.490719 0.098971 14 1 0 -2.617604 -1.007496 1.550923 15 6 0 1.866021 1.458878 -0.125163 16 1 0 1.209865 2.154692 -0.660145 17 1 0 2.189595 1.944588 0.801985 18 1 0 2.750546 1.269844 -0.742420 19 8 0 0.844460 -0.404409 -1.116877 20 8 0 0.063211 -1.584807 -0.959605 21 8 0 -1.633286 0.914138 -0.980406 22 1 0 -0.802691 0.935974 -1.494276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096668 0.000000 3 H 1.093591 1.779227 0.000000 4 H 1.095385 1.779295 1.777274 0.000000 5 C 1.529567 2.167366 2.169182 2.170090 0.000000 6 C 2.564706 2.800947 2.815897 3.518647 1.567812 7 H 3.250159 3.218358 3.717700 4.138577 2.197284 8 H 2.535942 2.537388 2.511959 3.619075 2.194274 9 C 3.710055 4.186447 3.675984 4.570649 2.588638 10 H 3.330428 4.081716 3.044999 4.044015 2.494306 11 C 4.839448 5.151284 4.609102 5.805075 3.947738 12 H 5.372837 5.509757 5.292157 6.372194 4.413370 13 H 5.652118 6.087521 5.350686 6.546064 4.705622 14 H 4.723054 4.954245 4.302372 5.739328 4.164898 15 C 2.528121 2.834645 3.475922 2.722259 1.531101 16 H 3.490191 3.824010 4.327065 3.749005 2.186830 17 H 2.766097 2.629720 3.793715 3.030489 2.163156 18 H 2.779217 3.219158 3.745782 2.521427 2.171647 19 O 2.446802 3.398080 2.698541 2.715306 1.460174 20 O 2.881104 3.851451 2.550820 3.318931 2.349760 21 O 4.521377 5.075523 4.680958 5.197686 3.119761 22 H 4.162661 4.825933 4.444049 4.667412 2.703969 6 7 8 9 10 6 C 0.000000 7 H 1.099454 0.000000 8 H 1.095153 1.768630 0.000000 9 C 1.529405 2.149527 2.137117 0.000000 10 H 2.144703 3.107729 2.544940 1.349693 0.000000 11 C 2.597574 2.990143 2.693743 1.506733 2.371091 12 H 2.914908 2.899309 3.028911 2.156170 3.310817 13 H 3.521982 3.945964 3.710947 2.148071 2.701769 14 H 2.844319 3.388894 2.505852 2.155977 2.633041 15 C 2.573987 2.560912 3.358699 3.592129 3.776273 16 H 2.786496 2.552278 3.768739 3.457908 3.862426 17 H 2.866981 2.561302 3.443368 4.145274 4.511395 18 H 3.523053 3.642238 4.242869 4.437375 4.362460 19 O 2.448808 3.218022 3.160764 2.625048 1.998249 20 O 2.752789 3.768260 3.120517 2.464343 1.228492 21 O 2.461573 2.692527 3.358385 1.389895 2.151304 22 H 2.579364 2.871881 3.589485 1.924447 2.241891 11 12 13 14 15 11 C 0.000000 12 H 1.100739 0.000000 13 H 1.094429 1.773706 0.000000 14 H 1.094721 1.777466 1.781572 0.000000 15 C 4.981341 5.212676 5.724268 5.384715 0.000000 16 H 4.827030 4.951459 5.464823 5.434866 1.095857 17 H 5.372635 5.439607 6.239045 5.690771 1.095544 18 H 5.889081 6.216129 6.558873 6.265998 1.095045 19 O 4.071249 4.758482 4.523138 4.412115 2.344978 20 O 3.587993 4.513316 3.885237 3.717904 3.634616 21 O 2.384908 2.744074 2.581819 3.327039 3.643258 22 H 3.219369 3.644218 3.451188 4.042799 3.044655 16 17 18 19 20 16 H 0.000000 17 H 1.772523 0.000000 18 H 1.778601 1.776269 0.000000 19 O 2.625095 3.318012 2.564470 0.000000 20 O 3.922798 4.481221 3.926572 1.424227 0.000000 21 O 3.118501 4.342023 4.404673 2.810056 3.020474 22 H 2.496283 3.904343 3.647225 2.156887 2.718455 21 22 21 O 0.000000 22 H 0.976948 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 2.064834 -0.813944 0.963942 2 1 0 2.283804 -0.413918 1.961295 3 1 0 1.586158 -1.790769 1.076297 4 1 0 3.010416 -0.948502 0.427624 5 6 0 1.149968 0.145396 0.200881 6 6 0 -0.206385 0.377335 0.952244 7 1 0 -0.270967 1.423040 1.285605 8 1 0 -0.245932 -0.254258 1.846049 9 6 0 -1.435262 0.060718 0.098607 10 1 0 -0.931159 -1.054424 -0.470612 11 6 0 -2.733924 -0.205762 0.814645 12 1 0 -3.077275 0.696852 1.342873 13 1 0 -3.511346 -0.490719 0.098971 14 1 0 -2.617604 -1.007496 1.550923 15 6 0 1.866021 1.458878 -0.125163 16 1 0 1.209865 2.154692 -0.660145 17 1 0 2.189595 1.944588 0.801985 18 1 0 2.750546 1.269844 -0.742420 19 8 0 0.844460 -0.404409 -1.116877 20 8 0 0.063211 -1.584807 -0.959605 21 8 0 -1.633286 0.914138 -0.980406 22 1 0 -0.802691 0.935974 -1.494276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3903503 1.1553389 1.1161108 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.2591513826 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 518.2445200271 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 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) = -462.013952343 A.U. after 18 cycles NFock= 18 Conv=0.40D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.11994914D+03 **** Warning!!: The largest beta MO coefficient is 0.12152157D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 1.89D-01 9.71D-02. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.10D-02 2.29D-02. 63 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.04D-04 3.08D-03. 63 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 6.06D-06 3.44D-04. 63 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 8.83D-08 2.29D-05. 63 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.19D-09 2.17D-06. 63 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.36D-11 2.73D-07. 48 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.39D-13 3.01D-08. 11 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 4.68D-15 3.45D-09. 10 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.60D-14 5.34D-09. 4 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 3.45D-15 4.16D-09. 2 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.92D-15 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 516 with 69 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.31632 -19.29836 -19.28142 -10.36946 -10.36571 Alpha occ. eigenvalues -- -10.30570 -10.29342 -10.29204 -10.28218 -1.22156 Alpha occ. eigenvalues -- -1.15695 -0.99074 -0.90806 -0.86325 -0.80706 Alpha occ. eigenvalues -- -0.80050 -0.70080 -0.67473 -0.64129 -0.58603 Alpha occ. eigenvalues -- -0.57096 -0.55740 -0.54955 -0.51669 -0.51246 Alpha occ. eigenvalues -- -0.50325 -0.48795 -0.48401 -0.47526 -0.46203 Alpha occ. eigenvalues -- -0.46147 -0.44651 -0.42738 -0.42337 -0.38900 Alpha occ. eigenvalues -- -0.35153 -0.29094 Alpha virt. eigenvalues -- 0.02673 0.03281 0.03711 0.04079 0.05147 Alpha virt. eigenvalues -- 0.05331 0.05494 0.05932 0.06717 0.07375 Alpha virt. eigenvalues -- 0.07818 0.08112 0.08844 0.09496 0.10349 Alpha virt. eigenvalues -- 0.11089 0.11197 0.11832 0.12132 0.12409 Alpha virt. eigenvalues -- 0.12987 0.13365 0.13703 0.13810 0.14237 Alpha virt. eigenvalues -- 0.14365 0.14676 0.15151 0.15461 0.16467 Alpha virt. eigenvalues -- 0.16541 0.17059 0.17574 0.17923 0.18801 Alpha virt. eigenvalues -- 0.19476 0.20258 0.20493 0.20976 0.21786 Alpha virt. eigenvalues -- 0.21921 0.22450 0.23018 0.23616 0.24170 Alpha virt. eigenvalues -- 0.24263 0.24560 0.25376 0.25715 0.26010 Alpha virt. eigenvalues -- 0.26846 0.27417 0.27984 0.28344 0.28642 Alpha virt. eigenvalues -- 0.28720 0.29418 0.29840 0.30597 0.31063 Alpha virt. eigenvalues -- 0.31919 0.32117 0.32945 0.33184 0.33578 Alpha virt. eigenvalues -- 0.34194 0.34658 0.35024 0.35489 0.35696 Alpha virt. eigenvalues -- 0.36049 0.36730 0.37277 0.37402 0.38137 Alpha virt. eigenvalues -- 0.38360 0.38791 0.39099 0.39244 0.39756 Alpha virt. eigenvalues -- 0.40091 0.40421 0.41034 0.41406 0.41415 Alpha virt. eigenvalues -- 0.41860 0.42695 0.43089 0.43640 0.44119 Alpha virt. eigenvalues -- 0.44304 0.44472 0.45093 0.45855 0.46311 Alpha virt. eigenvalues -- 0.46630 0.47480 0.47801 0.47961 0.48545 Alpha virt. eigenvalues -- 0.49116 0.49992 0.50100 0.51048 0.51337 Alpha virt. eigenvalues -- 0.51686 0.51829 0.52270 0.52838 0.53467 Alpha virt. eigenvalues -- 0.54107 0.54712 0.54984 0.55711 0.56178 Alpha virt. eigenvalues -- 0.56855 0.56938 0.57503 0.57835 0.58013 Alpha virt. eigenvalues -- 0.59490 0.60045 0.60554 0.61030 0.61424 Alpha virt. eigenvalues -- 0.61619 0.62077 0.62633 0.62938 0.63823 Alpha virt. eigenvalues -- 0.64303 0.64744 0.66232 0.66688 0.67472 Alpha virt. eigenvalues -- 0.68292 0.68993 0.69780 0.70641 0.71544 Alpha virt. eigenvalues -- 0.72149 0.72316 0.73831 0.73903 0.74812 Alpha virt. eigenvalues -- 0.74874 0.75884 0.76702 0.77834 0.78235 Alpha virt. eigenvalues -- 0.78588 0.79405 0.79710 0.80639 0.81334 Alpha virt. eigenvalues -- 0.81745 0.82719 0.83044 0.83633 0.84610 Alpha virt. eigenvalues -- 0.84976 0.85410 0.85895 0.86460 0.87202 Alpha virt. eigenvalues -- 0.87746 0.87980 0.88255 0.89291 0.89748 Alpha virt. eigenvalues -- 0.90040 0.91223 0.91707 0.92276 0.92725 Alpha virt. eigenvalues -- 0.93192 0.93479 0.94142 0.95092 0.95513 Alpha virt. eigenvalues -- 0.95902 0.96731 0.96980 0.97651 0.98008 Alpha virt. eigenvalues -- 0.98508 0.99457 0.99845 1.01083 1.01226 Alpha virt. eigenvalues -- 1.01978 1.02155 1.02395 1.04054 1.05512 Alpha virt. eigenvalues -- 1.05815 1.06347 1.07192 1.07565 1.08333 Alpha virt. eigenvalues -- 1.08665 1.10181 1.10545 1.11095 1.11250 Alpha virt. eigenvalues -- 1.11733 1.12399 1.13442 1.13829 1.14193 Alpha virt. eigenvalues -- 1.14653 1.15489 1.15807 1.17168 1.17461 Alpha virt. eigenvalues -- 1.18320 1.19062 1.19874 1.20328 1.20751 Alpha virt. eigenvalues -- 1.21631 1.22073 1.22499 1.23385 1.23597 Alpha virt. eigenvalues -- 1.25244 1.25658 1.26249 1.27538 1.28582 Alpha virt. eigenvalues -- 1.28794 1.29810 1.30333 1.31005 1.32057 Alpha virt. eigenvalues -- 1.32975 1.33947 1.34669 1.35368 1.36234 Alpha virt. eigenvalues -- 1.36728 1.37308 1.38414 1.38469 1.40070 Alpha virt. eigenvalues -- 1.40797 1.41628 1.42248 1.42838 1.43240 Alpha virt. eigenvalues -- 1.43781 1.44389 1.44710 1.46020 1.46879 Alpha virt. eigenvalues -- 1.47024 1.47779 1.48797 1.49553 1.49658 Alpha virt. eigenvalues -- 1.51212 1.52292 1.52824 1.53509 1.54415 Alpha virt. eigenvalues -- 1.55276 1.55465 1.55813 1.56721 1.57147 Alpha virt. eigenvalues -- 1.57624 1.58111 1.58743 1.59123 1.59670 Alpha virt. eigenvalues -- 1.60611 1.61465 1.61555 1.62564 1.63256 Alpha virt. eigenvalues -- 1.63705 1.63885 1.64699 1.65305 1.65785 Alpha virt. eigenvalues -- 1.66601 1.67195 1.67718 1.69737 1.70139 Alpha virt. eigenvalues -- 1.70267 1.70338 1.71327 1.72199 1.72776 Alpha virt. eigenvalues -- 1.73620 1.74985 1.75537 1.76133 1.76556 Alpha virt. eigenvalues -- 1.77403 1.77526 1.78718 1.78886 1.79610 Alpha virt. eigenvalues -- 1.80600 1.82303 1.82670 1.84227 1.84864 Alpha virt. eigenvalues -- 1.85206 1.85668 1.86481 1.88177 1.88660 Alpha virt. eigenvalues -- 1.89411 1.90079 1.90538 1.91775 1.92359 Alpha virt. eigenvalues -- 1.93422 1.94240 1.95361 1.95882 1.96963 Alpha virt. eigenvalues -- 1.97735 1.98217 1.99901 2.01616 2.01863 Alpha virt. eigenvalues -- 2.02870 2.03800 2.04298 2.04521 2.05702 Alpha virt. eigenvalues -- 2.07020 2.08402 2.09131 2.10370 2.11228 Alpha virt. eigenvalues -- 2.11894 2.12760 2.14136 2.15234 2.15997 Alpha virt. eigenvalues -- 2.17190 2.17997 2.18790 2.19341 2.20212 Alpha virt. eigenvalues -- 2.20428 2.21810 2.22093 2.22761 2.25996 Alpha virt. eigenvalues -- 2.26169 2.27596 2.28751 2.29251 2.30422 Alpha virt. eigenvalues -- 2.32497 2.34067 2.35454 2.36135 2.38199 Alpha virt. eigenvalues -- 2.39636 2.40402 2.41649 2.43592 2.46046 Alpha virt. eigenvalues -- 2.46920 2.47866 2.48902 2.49778 2.52611 Alpha virt. eigenvalues -- 2.53293 2.55097 2.58557 2.59398 2.60500 Alpha virt. eigenvalues -- 2.62643 2.64105 2.65988 2.66292 2.69614 Alpha virt. eigenvalues -- 2.70295 2.70698 2.72525 2.75673 2.77629 Alpha virt. eigenvalues -- 2.80318 2.82175 2.84560 2.86757 2.87255 Alpha virt. eigenvalues -- 2.89651 2.90896 2.91849 2.92527 2.93631 Alpha virt. eigenvalues -- 2.94386 2.97873 2.98701 3.00599 3.04505 Alpha virt. eigenvalues -- 3.06044 3.07656 3.08450 3.12236 3.14137 Alpha virt. eigenvalues -- 3.15335 3.16945 3.18890 3.19188 3.22189 Alpha virt. eigenvalues -- 3.26220 3.26982 3.28187 3.29380 3.30249 Alpha virt. eigenvalues -- 3.32796 3.34313 3.35249 3.36266 3.37105 Alpha virt. eigenvalues -- 3.39116 3.40525 3.41305 3.43180 3.43515 Alpha virt. eigenvalues -- 3.44884 3.46303 3.47448 3.48066 3.49647 Alpha virt. eigenvalues -- 3.50063 3.51046 3.51771 3.52915 3.53723 Alpha virt. eigenvalues -- 3.54104 3.56017 3.57442 3.57826 3.58826 Alpha virt. eigenvalues -- 3.59202 3.60544 3.62094 3.62593 3.63998 Alpha virt. eigenvalues -- 3.64873 3.65670 3.66314 3.67468 3.69214 Alpha virt. eigenvalues -- 3.69697 3.71178 3.72783 3.74005 3.74759 Alpha virt. eigenvalues -- 3.74870 3.76134 3.77371 3.78494 3.79269 Alpha virt. eigenvalues -- 3.81179 3.81361 3.83170 3.85217 3.86623 Alpha virt. eigenvalues -- 3.86853 3.88524 3.90010 3.90716 3.91350 Alpha virt. eigenvalues -- 3.92907 3.93927 3.95290 3.95778 3.96518 Alpha virt. eigenvalues -- 3.97687 3.98544 3.99196 4.01280 4.01397 Alpha virt. eigenvalues -- 4.02229 4.03081 4.03968 4.05303 4.07304 Alpha virt. eigenvalues -- 4.08170 4.08468 4.09941 4.11402 4.11896 Alpha virt. eigenvalues -- 4.13498 4.15820 4.16175 4.16590 4.17361 Alpha virt. eigenvalues -- 4.18769 4.21045 4.21355 4.23032 4.24821 Alpha virt. eigenvalues -- 4.26913 4.27528 4.28688 4.30035 4.31392 Alpha virt. eigenvalues -- 4.32635 4.34621 4.36188 4.38507 4.38971 Alpha virt. eigenvalues -- 4.40753 4.41731 4.43857 4.44914 4.47102 Alpha virt. eigenvalues -- 4.48793 4.51225 4.51757 4.52368 4.53975 Alpha virt. eigenvalues -- 4.57393 4.57661 4.58497 4.58935 4.61078 Alpha virt. eigenvalues -- 4.61512 4.61990 4.62990 4.63928 4.65076 Alpha virt. eigenvalues -- 4.65583 4.66994 4.68802 4.70712 4.71712 Alpha virt. eigenvalues -- 4.71958 4.74579 4.76480 4.78200 4.79690 Alpha virt. eigenvalues -- 4.80316 4.81087 4.82645 4.85513 4.86119 Alpha virt. eigenvalues -- 4.88890 4.89669 4.92223 4.93383 4.95348 Alpha virt. eigenvalues -- 4.96408 4.96736 4.97912 5.00309 5.00511 Alpha virt. eigenvalues -- 5.02268 5.04116 5.04728 5.05302 5.06544 Alpha virt. eigenvalues -- 5.07606 5.10066 5.11651 5.12443 5.13876 Alpha virt. eigenvalues -- 5.15060 5.17402 5.19547 5.21205 5.21277 Alpha virt. eigenvalues -- 5.22647 5.24782 5.25754 5.26752 5.28511 Alpha virt. eigenvalues -- 5.30384 5.32272 5.33459 5.33925 5.36092 Alpha virt. eigenvalues -- 5.37035 5.38491 5.40972 5.41783 5.43252 Alpha virt. eigenvalues -- 5.46232 5.46677 5.47306 5.49227 5.50853 Alpha virt. eigenvalues -- 5.53675 5.55203 5.56933 5.57585 5.61461 Alpha virt. eigenvalues -- 5.63098 5.68784 5.70485 5.73497 5.77585 Alpha virt. eigenvalues -- 5.81211 5.83133 5.83607 5.87674 5.88363 Alpha virt. eigenvalues -- 5.89190 5.89870 5.93266 5.93819 5.95548 Alpha virt. eigenvalues -- 5.97605 6.01085 6.04265 6.09398 6.11405 Alpha virt. eigenvalues -- 6.15969 6.32834 6.36302 6.39240 6.40591 Alpha virt. eigenvalues -- 6.42161 6.52174 6.53768 6.54412 6.57991 Alpha virt. eigenvalues -- 6.59174 6.62222 6.63422 6.64483 6.68882 Alpha virt. eigenvalues -- 6.70016 6.73098 6.75081 6.78474 6.81080 Alpha virt. eigenvalues -- 6.83677 6.85921 6.88081 6.97901 7.01467 Alpha virt. eigenvalues -- 7.02847 7.03397 7.08831 7.09155 7.12070 Alpha virt. eigenvalues -- 7.18612 7.20220 7.21194 7.21528 7.31164 Alpha virt. eigenvalues -- 7.34422 7.42403 7.46514 7.53736 7.58529 Alpha virt. eigenvalues -- 7.73711 7.78235 7.89429 7.96160 8.03999 Alpha virt. eigenvalues -- 8.28199 8.45279 14.70319 15.37150 16.34553 Alpha virt. eigenvalues -- 17.23626 17.55226 17.95802 18.46875 18.93557 Alpha virt. eigenvalues -- 19.47878 Beta occ. eigenvalues -- -19.31508 -19.28815 -19.27872 -10.36560 -10.36230 Beta occ. eigenvalues -- -10.30554 -10.29351 -10.29205 -10.28215 -1.21035 Beta occ. eigenvalues -- -1.14853 -0.97565 -0.89936 -0.85664 -0.80510 Beta occ. eigenvalues -- -0.80020 -0.68919 -0.66701 -0.62776 -0.57729 Beta occ. eigenvalues -- -0.56632 -0.55343 -0.54325 -0.51064 -0.50315 Beta occ. eigenvalues -- -0.49266 -0.48520 -0.48072 -0.46970 -0.45814 Beta occ. eigenvalues -- -0.45464 -0.43159 -0.42004 -0.41337 -0.37205 Beta occ. eigenvalues -- -0.33716 Beta virt. eigenvalues -- -0.03309 0.02914 0.03396 0.03872 0.04261 Beta virt. eigenvalues -- 0.05272 0.05493 0.05670 0.06115 0.06881 Beta virt. eigenvalues -- 0.07478 0.07982 0.08227 0.08990 0.09744 Beta virt. eigenvalues -- 0.10570 0.11219 0.11387 0.11898 0.12303 Beta virt. eigenvalues -- 0.12665 0.13131 0.13515 0.13897 0.13955 Beta virt. eigenvalues -- 0.14368 0.14504 0.14842 0.15335 0.15629 Beta virt. eigenvalues -- 0.16590 0.16714 0.17172 0.17676 0.18022 Beta virt. eigenvalues -- 0.18959 0.19737 0.20466 0.20734 0.21121 Beta virt. eigenvalues -- 0.22022 0.22068 0.22542 0.23406 0.23752 Beta virt. eigenvalues -- 0.24325 0.24386 0.24696 0.25680 0.26005 Beta virt. eigenvalues -- 0.26202 0.27022 0.27571 0.28116 0.28496 Beta virt. eigenvalues -- 0.28858 0.29133 0.29554 0.29979 0.31057 Beta virt. eigenvalues -- 0.31276 0.32121 0.32185 0.33084 0.33314 Beta virt. eigenvalues -- 0.33700 0.34464 0.34825 0.35139 0.35575 Beta virt. eigenvalues -- 0.35822 0.36236 0.36949 0.37402 0.37731 Beta virt. eigenvalues -- 0.38263 0.38495 0.38995 0.39174 0.39485 Beta virt. eigenvalues -- 0.39822 0.40371 0.40627 0.41236 0.41510 Beta virt. eigenvalues -- 0.41573 0.42021 0.42807 0.43221 0.43807 Beta virt. eigenvalues -- 0.44267 0.44495 0.44685 0.45405 0.45944 Beta virt. eigenvalues -- 0.46465 0.46698 0.47556 0.47957 0.48082 Beta virt. eigenvalues -- 0.48677 0.49307 0.50055 0.50192 0.51135 Beta virt. eigenvalues -- 0.51574 0.51770 0.52064 0.52359 0.52983 Beta virt. eigenvalues -- 0.53760 0.54298 0.54798 0.55114 0.55797 Beta virt. eigenvalues -- 0.56288 0.56948 0.57171 0.57619 0.57967 Beta virt. eigenvalues -- 0.58154 0.59549 0.60177 0.60754 0.61101 Beta virt. eigenvalues -- 0.61519 0.61742 0.62211 0.62714 0.63115 Beta virt. eigenvalues -- 0.63955 0.64371 0.64841 0.66411 0.66838 Beta virt. eigenvalues -- 0.67623 0.68350 0.69044 0.69877 0.70814 Beta virt. eigenvalues -- 0.71631 0.72276 0.72388 0.73875 0.73954 Beta virt. eigenvalues -- 0.74851 0.74991 0.76016 0.76822 0.77912 Beta virt. eigenvalues -- 0.78358 0.78691 0.79485 0.79809 0.80744 Beta virt. eigenvalues -- 0.81395 0.81798 0.82853 0.83162 0.83752 Beta virt. eigenvalues -- 0.84696 0.85023 0.85487 0.86026 0.86530 Beta virt. eigenvalues -- 0.87265 0.87839 0.88059 0.88341 0.89422 Beta virt. eigenvalues -- 0.89821 0.90109 0.91359 0.91804 0.92437 Beta virt. eigenvalues -- 0.92826 0.93262 0.93536 0.94207 0.95176 Beta virt. eigenvalues -- 0.95646 0.95934 0.96791 0.97096 0.97746 Beta virt. eigenvalues -- 0.98125 0.98656 0.99543 1.00103 1.01184 Beta virt. eigenvalues -- 1.01397 1.02105 1.02202 1.02618 1.04117 Beta virt. eigenvalues -- 1.05625 1.06026 1.06401 1.07277 1.07661 Beta virt. eigenvalues -- 1.08535 1.08758 1.10256 1.10622 1.11181 Beta virt. eigenvalues -- 1.11306 1.11814 1.12526 1.13529 1.13942 Beta virt. eigenvalues -- 1.14259 1.14741 1.15544 1.15929 1.17211 Beta virt. eigenvalues -- 1.17557 1.18368 1.19120 1.19932 1.20442 Beta virt. eigenvalues -- 1.20819 1.21751 1.22133 1.22550 1.23449 Beta virt. eigenvalues -- 1.23661 1.25264 1.25738 1.26414 1.27629 Beta virt. eigenvalues -- 1.28713 1.28872 1.29873 1.30391 1.31112 Beta virt. eigenvalues -- 1.32152 1.33052 1.34068 1.34754 1.35424 Beta virt. eigenvalues -- 1.36272 1.36841 1.37343 1.38498 1.38618 Beta virt. eigenvalues -- 1.40183 1.40926 1.41667 1.42409 1.42922 Beta virt. eigenvalues -- 1.43384 1.43916 1.44518 1.44806 1.46100 Beta virt. eigenvalues -- 1.46930 1.47074 1.47878 1.48883 1.49657 Beta virt. eigenvalues -- 1.49749 1.51291 1.52373 1.52894 1.53580 Beta virt. eigenvalues -- 1.54478 1.55402 1.55596 1.56061 1.56804 Beta virt. eigenvalues -- 1.57238 1.57721 1.58212 1.58796 1.59327 Beta virt. eigenvalues -- 1.59737 1.60695 1.61538 1.61679 1.62676 Beta virt. eigenvalues -- 1.63356 1.63812 1.63993 1.64861 1.65425 Beta virt. eigenvalues -- 1.65835 1.66703 1.67343 1.67864 1.69956 Beta virt. eigenvalues -- 1.70246 1.70400 1.70590 1.71515 1.72316 Beta virt. eigenvalues -- 1.72948 1.73723 1.75239 1.75763 1.76224 Beta virt. eigenvalues -- 1.76634 1.77458 1.77660 1.78885 1.79122 Beta virt. eigenvalues -- 1.79785 1.80656 1.82473 1.82765 1.84314 Beta virt. eigenvalues -- 1.85047 1.85362 1.85793 1.86593 1.88266 Beta virt. eigenvalues -- 1.88787 1.89598 1.90134 1.90763 1.91924 Beta virt. eigenvalues -- 1.92539 1.93609 1.94440 1.95532 1.96012 Beta virt. eigenvalues -- 1.97102 1.97847 1.98361 2.00104 2.01818 Beta virt. eigenvalues -- 2.02016 2.03087 2.04042 2.04400 2.04657 Beta virt. eigenvalues -- 2.05809 2.07085 2.08652 2.09313 2.10517 Beta virt. eigenvalues -- 2.11345 2.11957 2.12814 2.14312 2.15348 Beta virt. eigenvalues -- 2.16152 2.17312 2.18172 2.18988 2.19451 Beta virt. eigenvalues -- 2.20376 2.20548 2.21950 2.22318 2.22834 Beta virt. eigenvalues -- 2.26225 2.26321 2.27880 2.28927 2.29437 Beta virt. eigenvalues -- 2.30678 2.32635 2.34283 2.35640 2.36387 Beta virt. eigenvalues -- 2.38495 2.39949 2.40642 2.41887 2.43956 Beta virt. eigenvalues -- 2.46284 2.47119 2.48049 2.49242 2.50081 Beta virt. eigenvalues -- 2.52868 2.53603 2.55289 2.59191 2.59635 Beta virt. eigenvalues -- 2.60671 2.63042 2.64406 2.66293 2.66730 Beta virt. eigenvalues -- 2.69901 2.70703 2.70991 2.72763 2.76031 Beta virt. eigenvalues -- 2.77887 2.80617 2.82537 2.84798 2.87046 Beta virt. eigenvalues -- 2.87440 2.89877 2.91119 2.92274 2.92839 Beta virt. eigenvalues -- 2.93983 2.94640 2.98143 2.99008 3.00877 Beta virt. eigenvalues -- 3.04766 3.06312 3.07919 3.08772 3.12623 Beta virt. eigenvalues -- 3.14426 3.15664 3.17168 3.19308 3.19556 Beta virt. eigenvalues -- 3.22516 3.26538 3.27344 3.28397 3.29585 Beta virt. eigenvalues -- 3.30515 3.33137 3.34448 3.35788 3.36526 Beta virt. eigenvalues -- 3.37360 3.39465 3.40667 3.41558 3.43327 Beta virt. eigenvalues -- 3.43622 3.44979 3.46482 3.47625 3.48313 Beta virt. eigenvalues -- 3.49929 3.50426 3.51203 3.52099 3.53109 Beta virt. eigenvalues -- 3.53854 3.54278 3.56194 3.57748 3.58363 Beta virt. eigenvalues -- 3.58978 3.59511 3.60755 3.62335 3.62832 Beta virt. eigenvalues -- 3.64164 3.65038 3.65787 3.66622 3.67789 Beta virt. eigenvalues -- 3.69412 3.69861 3.71498 3.72982 3.74187 Beta virt. eigenvalues -- 3.74897 3.75068 3.76414 3.77585 3.78739 Beta virt. eigenvalues -- 3.79396 3.81333 3.81610 3.83423 3.85451 Beta virt. eigenvalues -- 3.86961 3.87127 3.88733 3.90187 3.90902 Beta virt. eigenvalues -- 3.91674 3.93131 3.94195 3.95727 3.96041 Beta virt. eigenvalues -- 3.97029 3.98142 3.99022 3.99600 4.01484 Beta virt. eigenvalues -- 4.01796 4.02519 4.03264 4.04170 4.05450 Beta virt. eigenvalues -- 4.07883 4.08394 4.08867 4.10164 4.11574 Beta virt. eigenvalues -- 4.12149 4.13748 4.15951 4.16499 4.16892 Beta virt. eigenvalues -- 4.17634 4.19206 4.21312 4.21548 4.23302 Beta virt. eigenvalues -- 4.25076 4.27088 4.27687 4.28897 4.30421 Beta virt. eigenvalues -- 4.31708 4.32816 4.34766 4.36340 4.38704 Beta virt. eigenvalues -- 4.39194 4.41069 4.42007 4.44193 4.45147 Beta virt. eigenvalues -- 4.47333 4.49019 4.51521 4.51900 4.52439 Beta virt. eigenvalues -- 4.54170 4.57519 4.57868 4.58623 4.59170 Beta virt. eigenvalues -- 4.61294 4.61727 4.62273 4.63225 4.64029 Beta virt. eigenvalues -- 4.65190 4.65750 4.67207 4.69044 4.70819 Beta virt. eigenvalues -- 4.72041 4.72097 4.74949 4.76741 4.78596 Beta virt. eigenvalues -- 4.79978 4.80640 4.81328 4.83051 4.85693 Beta virt. eigenvalues -- 4.86444 4.89037 4.89845 4.92455 4.93606 Beta virt. eigenvalues -- 4.95540 4.96615 4.97039 4.98191 5.00545 Beta virt. eigenvalues -- 5.00732 5.02463 5.04151 5.04868 5.05454 Beta virt. eigenvalues -- 5.06721 5.07876 5.10299 5.11791 5.12635 Beta virt. eigenvalues -- 5.14015 5.15360 5.17610 5.19746 5.21313 Beta virt. eigenvalues -- 5.21443 5.22846 5.24939 5.25945 5.26908 Beta virt. eigenvalues -- 5.28765 5.30618 5.32393 5.33698 5.34078 Beta virt. eigenvalues -- 5.36358 5.37248 5.38577 5.41094 5.42037 Beta virt. eigenvalues -- 5.43391 5.46525 5.46840 5.47473 5.49329 Beta virt. eigenvalues -- 5.50974 5.53889 5.55392 5.57105 5.57763 Beta virt. eigenvalues -- 5.61891 5.63383 5.68962 5.70682 5.73919 Beta virt. eigenvalues -- 5.78042 5.81318 5.83296 5.83991 5.87874 Beta virt. eigenvalues -- 5.88692 5.89262 5.90228 5.93337 5.93935 Beta virt. eigenvalues -- 5.96029 5.97903 6.01234 6.04515 6.09609 Beta virt. eigenvalues -- 6.11617 6.16227 6.34118 6.36785 6.39851 Beta virt. eigenvalues -- 6.40883 6.42635 6.52778 6.54308 6.54628 Beta virt. eigenvalues -- 6.58280 6.59332 6.62720 6.63712 6.65331 Beta virt. eigenvalues -- 6.69069 6.70684 6.73934 6.76201 6.78926 Beta virt. eigenvalues -- 6.81633 6.84400 6.86320 6.89290 6.98379 Beta virt. eigenvalues -- 7.01858 7.03495 7.04621 7.09779 7.10867 Beta virt. eigenvalues -- 7.13034 7.19694 7.21326 7.22129 7.22992 Beta virt. eigenvalues -- 7.32343 7.35619 7.43665 7.47400 7.54557 Beta virt. eigenvalues -- 7.60416 7.74383 7.79165 7.90628 7.96680 Beta virt. eigenvalues -- 8.05823 8.28565 8.45704 14.71582 15.37373 Beta virt. eigenvalues -- 16.34921 17.24187 17.55344 17.95808 18.47232 Beta virt. eigenvalues -- 18.93610 19.48004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.303124 0.431037 0.378214 0.583114 -0.612777 0.038213 2 H 0.431037 0.367999 -0.008789 0.019342 -0.030289 -0.001796 3 H 0.378214 -0.008789 0.369546 -0.009277 -0.021256 -0.090340 4 H 0.583114 0.019342 -0.009277 0.402872 -0.110829 0.019428 5 C -0.612777 -0.030289 -0.021256 -0.110829 6.350037 -0.668446 6 C 0.038213 -0.001796 -0.090340 0.019428 -0.668446 7.212917 7 H 0.066257 0.006706 -0.000789 0.005841 -0.028394 0.328459 8 H -0.105719 -0.013368 -0.010119 -0.004783 -0.040625 0.430099 9 C -0.079167 -0.006645 0.007736 -0.006721 0.236935 -0.278239 10 H -0.034630 -0.006719 0.002085 -0.000731 -0.025189 -0.032551 11 C -0.004109 0.002098 0.001743 -0.000064 0.002854 -0.097077 12 H -0.000974 -0.000034 0.000158 0.000026 0.021760 -0.056778 13 H 0.001407 0.000113 -0.000051 0.000041 -0.010767 0.025492 14 H 0.000731 0.000366 0.000172 -0.000071 -0.004396 -0.004638 15 C -0.277646 -0.031489 0.025159 -0.056398 -0.512807 -0.108363 16 H 0.027755 0.001226 0.002274 0.002856 -0.067606 -0.044627 17 H -0.041847 -0.004925 0.000970 -0.009214 -0.012463 -0.026159 18 H -0.090773 -0.007212 -0.000048 -0.022930 -0.126586 0.023163 19 O -0.018936 -0.008247 0.008648 -0.019720 -0.422274 0.122379 20 O -0.042257 -0.004975 -0.000194 -0.000783 -0.056410 0.071787 21 O 0.001660 0.000625 -0.000280 -0.000245 -0.031192 0.208908 22 H -0.007380 0.000387 -0.001318 0.000312 -0.067042 -0.025973 7 8 9 10 11 12 1 C 0.066257 -0.105719 -0.079167 -0.034630 -0.004109 -0.000974 2 H 0.006706 -0.013368 -0.006645 -0.006719 0.002098 -0.000034 3 H -0.000789 -0.010119 0.007736 0.002085 0.001743 0.000158 4 H 0.005841 -0.004783 -0.006721 -0.000731 -0.000064 0.000026 5 C -0.028394 -0.040625 0.236935 -0.025189 0.002854 0.021760 6 C 0.328459 0.430099 -0.278239 -0.032551 -0.097077 -0.056778 7 H 0.553511 -0.097676 0.049240 -0.002012 -0.046606 -0.005392 8 H -0.097676 0.489894 0.018160 0.036804 -0.033474 -0.006486 9 C 0.049240 0.018160 6.028543 0.212217 -0.791078 -0.038902 10 H -0.002012 0.036804 0.212217 0.513097 -0.099118 0.002631 11 C -0.046606 -0.033474 -0.791078 -0.099118 7.017870 0.444411 12 H -0.005392 -0.006486 -0.038902 0.002631 0.444411 0.384782 13 H -0.003724 0.002565 -0.064229 -0.023162 0.407314 -0.018997 14 H -0.001943 -0.012161 -0.084549 -0.015574 0.478037 -0.001251 15 C -0.108718 0.056636 -0.039275 0.019950 0.004038 0.000247 16 H -0.013598 -0.000038 -0.014899 -0.001914 0.002973 0.000509 17 H -0.007681 0.003848 0.017658 0.002389 0.000342 0.000060 18 H -0.007835 0.004799 -0.003034 0.000083 0.000844 -0.000064 19 O 0.012336 -0.007672 0.046205 -0.005965 -0.003617 -0.002161 20 O -0.002090 0.015605 -0.249722 0.018146 0.011437 -0.000201 21 O -0.043715 0.011924 -0.373584 -0.000778 -0.030068 -0.004574 22 H 0.042984 -0.015624 0.062521 0.023799 -0.013314 -0.000761 13 14 15 16 17 18 1 C 0.001407 0.000731 -0.277646 0.027755 -0.041847 -0.090773 2 H 0.000113 0.000366 -0.031489 0.001226 -0.004925 -0.007212 3 H -0.000051 0.000172 0.025159 0.002274 0.000970 -0.000048 4 H 0.000041 -0.000071 -0.056398 0.002856 -0.009214 -0.022930 5 C -0.010767 -0.004396 -0.512807 -0.067606 -0.012463 -0.126586 6 C 0.025492 -0.004638 -0.108363 -0.044627 -0.026159 0.023163 7 H -0.003724 -0.001943 -0.108718 -0.013598 -0.007681 -0.007835 8 H 0.002565 -0.012161 0.056636 -0.000038 0.003848 0.004799 9 C -0.064229 -0.084549 -0.039275 -0.014899 0.017658 -0.003034 10 H -0.023162 -0.015574 0.019950 -0.001914 0.002389 0.000083 11 C 0.407314 0.478037 0.004038 0.002973 0.000342 0.000844 12 H -0.018997 -0.001251 0.000247 0.000509 0.000060 -0.000064 13 H 0.372217 0.013305 -0.000447 0.000004 -0.000126 -0.000037 14 H 0.013305 0.385571 -0.000259 0.000010 0.000165 0.000071 15 C -0.000447 -0.000259 6.977304 0.416058 0.438208 0.529710 16 H 0.000004 0.000010 0.416058 0.401244 -0.032859 -0.001969 17 H -0.000126 0.000165 0.438208 -0.032859 0.379044 0.010291 18 H -0.000037 0.000071 0.529710 -0.001969 0.010291 0.423193 19 O 0.002331 0.001654 0.063688 0.007645 -0.003633 0.021665 20 O -0.000500 -0.003341 0.000740 0.000192 0.000363 -0.001610 21 O 0.018652 -0.006863 0.013552 0.001206 -0.002434 0.004064 22 H -0.009143 0.001987 -0.002355 -0.010936 0.002502 -0.003719 19 20 21 22 1 C -0.018936 -0.042257 0.001660 -0.007380 2 H -0.008247 -0.004975 0.000625 0.000387 3 H 0.008648 -0.000194 -0.000280 -0.001318 4 H -0.019720 -0.000783 -0.000245 0.000312 5 C -0.422274 -0.056410 -0.031192 -0.067042 6 C 0.122379 0.071787 0.208908 -0.025973 7 H 0.012336 -0.002090 -0.043715 0.042984 8 H -0.007672 0.015605 0.011924 -0.015624 9 C 0.046205 -0.249722 -0.373584 0.062521 10 H -0.005965 0.018146 -0.000778 0.023799 11 C -0.003617 0.011437 -0.030068 -0.013314 12 H -0.002161 -0.000201 -0.004574 -0.000761 13 H 0.002331 -0.000500 0.018652 -0.009143 14 H 0.001654 -0.003341 -0.006863 0.001987 15 C 0.063688 0.000740 0.013552 -0.002355 16 H 0.007645 0.000192 0.001206 -0.010936 17 H -0.003633 0.000363 -0.002434 0.002502 18 H 0.021665 -0.001610 0.004064 -0.003719 19 O 8.959999 -0.196288 0.001235 0.013976 20 O -0.196288 9.017670 0.018792 0.028052 21 O 0.001235 0.018792 9.005831 0.082176 22 H 0.013976 0.028052 0.082176 0.719104 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.001256 -0.001744 0.001227 0.004479 -0.015237 -0.001502 2 H -0.001744 -0.001805 0.000517 -0.000601 0.001527 -0.000024 3 H 0.001227 0.000517 0.001518 0.000009 -0.003684 -0.000691 4 H 0.004479 -0.000601 0.000009 0.007104 -0.015616 -0.001365 5 C -0.015237 0.001527 -0.003684 -0.015616 0.083616 0.016730 6 C -0.001502 -0.000024 -0.000691 -0.001365 0.016730 0.000190 7 H -0.002999 -0.000347 -0.000117 -0.000340 0.001734 0.008791 8 H 0.005430 0.000654 0.000363 0.000860 -0.007208 0.000440 9 C -0.010991 0.000244 -0.001459 -0.002264 0.023828 -0.021193 10 H 0.002228 0.000301 0.000003 0.000833 -0.009431 0.007325 11 C 0.001631 -0.000006 0.000428 0.000338 -0.005781 0.001729 12 H 0.000080 -0.000003 0.000058 0.000000 -0.000431 0.002105 13 H 0.000024 0.000003 -0.000012 0.000017 0.000304 -0.001633 14 H 0.000059 0.000002 -0.000045 0.000003 0.000202 0.000781 15 C 0.008922 0.000434 0.000748 0.004440 -0.037412 -0.007014 16 H 0.000841 -0.000022 0.000048 0.000361 -0.007740 -0.002207 17 H -0.000383 0.000054 0.000006 -0.000245 0.006521 0.000827 18 H 0.001086 0.000359 -0.000070 -0.000316 0.001711 0.000549 19 O -0.006085 -0.000057 -0.000103 0.003135 -0.000852 -0.014097 20 O 0.011007 0.000388 -0.000447 -0.000410 -0.007070 0.020207 21 O 0.000570 -0.000020 -0.000066 0.000136 0.001820 -0.003056 22 H -0.000287 -0.000050 0.000034 -0.000020 -0.001663 0.006459 7 8 9 10 11 12 1 C -0.002999 0.005430 -0.010991 0.002228 0.001631 0.000080 2 H -0.000347 0.000654 0.000244 0.000301 -0.000006 -0.000003 3 H -0.000117 0.000363 -0.001459 0.000003 0.000428 0.000058 4 H -0.000340 0.000860 -0.002264 0.000833 0.000338 0.000000 5 C 0.001734 -0.007208 0.023828 -0.009431 -0.005781 -0.000431 6 C 0.008791 0.000440 -0.021193 0.007325 0.001729 0.002105 7 H 0.002879 0.003618 0.004386 -0.000425 0.000230 0.000390 8 H 0.003618 0.000257 -0.016456 0.003831 0.001433 -0.000531 9 C 0.004386 -0.016456 0.850827 -0.023345 -0.038016 -0.004178 10 H -0.000425 0.003831 -0.023345 -0.076445 0.016236 -0.000783 11 C 0.000230 0.001433 -0.038016 0.016236 -0.013668 0.007926 12 H 0.000390 -0.000531 -0.004178 -0.000783 0.007926 0.012455 13 H -0.000158 0.000078 -0.002450 0.002526 0.000944 -0.000624 14 H -0.000157 -0.000398 -0.002642 0.000694 -0.003282 -0.000486 15 C -0.003562 0.002129 -0.017916 0.002109 0.004654 0.000087 16 H -0.000829 0.000332 -0.000155 0.000310 0.000553 0.000055 17 H 0.000397 -0.000344 -0.001441 -0.000122 0.000053 -0.000034 18 H 0.000103 0.000073 -0.000245 -0.000231 -0.000013 -0.000002 19 O -0.000681 -0.002130 0.058793 -0.007080 -0.006444 -0.000213 20 O -0.000808 0.005839 -0.179637 -0.028558 0.016765 0.000926 21 O -0.001089 0.001208 -0.067471 0.007430 0.006963 0.001196 22 H -0.000949 0.000470 -0.008355 0.001856 0.001634 -0.000081 13 14 15 16 17 18 1 C 0.000024 0.000059 0.008922 0.000841 -0.000383 0.001086 2 H 0.000003 0.000002 0.000434 -0.000022 0.000054 0.000359 3 H -0.000012 -0.000045 0.000748 0.000048 0.000006 -0.000070 4 H 0.000017 0.000003 0.004440 0.000361 -0.000245 -0.000316 5 C 0.000304 0.000202 -0.037412 -0.007740 0.006521 0.001711 6 C -0.001633 0.000781 -0.007014 -0.002207 0.000827 0.000549 7 H -0.000158 -0.000157 -0.003562 -0.000829 0.000397 0.000103 8 H 0.000078 -0.000398 0.002129 0.000332 -0.000344 0.000073 9 C -0.002450 -0.002642 -0.017916 -0.000155 -0.001441 -0.000245 10 H 0.002526 0.000694 0.002109 0.000310 -0.000122 -0.000231 11 C 0.000944 -0.003282 0.004654 0.000553 0.000053 -0.000013 12 H -0.000624 -0.000486 0.000087 0.000055 -0.000034 -0.000002 13 H 0.001871 0.001387 0.000206 0.000030 0.000001 0.000007 14 H 0.001387 0.004038 -0.000165 -0.000028 0.000018 -0.000020 15 C 0.000206 -0.000165 0.028593 0.005426 -0.005651 -0.002089 16 H 0.000030 -0.000028 0.005426 0.000818 -0.000402 -0.000647 17 H 0.000001 0.000018 -0.005651 -0.000402 -0.000714 0.000616 18 H 0.000007 -0.000020 -0.002089 -0.000647 0.000616 -0.001496 19 O -0.000352 0.000078 0.001114 -0.000872 -0.000029 -0.000516 20 O 0.000561 -0.000822 0.009331 0.001930 -0.000470 0.000320 21 O -0.000523 0.000226 -0.000079 -0.000850 0.000354 -0.000154 22 H 0.000479 0.000060 0.001338 -0.000014 -0.000042 0.000293 19 20 21 22 1 C -0.006085 0.011007 0.000570 -0.000287 2 H -0.000057 0.000388 -0.000020 -0.000050 3 H -0.000103 -0.000447 -0.000066 0.000034 4 H 0.003135 -0.000410 0.000136 -0.000020 5 C -0.000852 -0.007070 0.001820 -0.001663 6 C -0.014097 0.020207 -0.003056 0.006459 7 H -0.000681 -0.000808 -0.001089 -0.000949 8 H -0.002130 0.005839 0.001208 0.000470 9 C 0.058793 -0.179637 -0.067471 -0.008355 10 H -0.007080 -0.028558 0.007430 0.001856 11 C -0.006444 0.016765 0.006963 0.001634 12 H -0.000213 0.000926 0.001196 -0.000081 13 H -0.000352 0.000561 -0.000523 0.000479 14 H 0.000078 -0.000822 0.000226 0.000060 15 C 0.001114 0.009331 -0.000079 0.001338 16 H -0.000872 0.001930 -0.000850 -0.000014 17 H -0.000029 -0.000470 0.000354 -0.000042 18 H -0.000516 0.000320 -0.000154 0.000293 19 O 0.067769 -0.041127 -0.007353 -0.002649 20 O -0.041127 0.551120 0.018335 -0.001511 21 O -0.007353 0.018335 0.125618 0.013660 22 H -0.002649 -0.001511 0.013660 -0.015486 Mulliken charges and spin densities: 1 2 1 C -1.515296 -0.000389 2 H 0.294588 -0.000197 3 H 0.345757 -0.001737 4 H 0.207936 0.000537 5 C 2.237763 0.025867 6 C -1.045859 0.013350 7 H 0.304842 0.010067 8 H 0.277413 -0.000054 9 C 1.350830 0.539863 10 H 0.417142 -0.100737 11 C -1.255435 -0.005690 12 H 0.281991 0.017910 13 H 0.287746 0.002686 14 H 0.252978 -0.000494 15 C -1.407535 -0.004354 16 H 0.324494 -0.003062 17 H 0.285499 -0.001031 18 H 0.247933 -0.000684 19 O -0.573251 0.040250 20 O -0.624413 0.375868 21 O -0.874891 0.096853 22 H 0.179766 -0.004822 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.667015 -0.001787 5 C 2.237763 0.025867 6 C -0.463603 0.023363 9 C 1.350830 0.539863 11 C -0.432720 0.014411 15 C -0.549608 -0.009131 19 O -0.573251 0.040250 20 O -0.207271 0.275131 21 O -0.695124 0.092031 APT charges: 1 1 C -2.483656 2 H 0.696360 3 H 0.468117 4 H 0.823750 5 C 1.535919 6 C -1.446359 7 H 0.688605 8 H 0.608043 9 C 1.261531 10 H 0.523672 11 C -2.836201 12 H 0.730311 13 H 0.810755 14 H 0.550550 15 C -2.473638 16 H 0.418576 17 H 0.750374 18 H 0.779404 19 O -0.332050 20 O -0.603563 21 O -0.974388 22 H 0.503889 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.495428 5 C 1.535919 6 C -0.149711 9 C 1.261531 11 C -0.744587 15 C -0.525284 19 O -0.332050 20 O -0.079891 21 O -0.470499 Electronic spatial extent (au): = 1287.4390 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4016 Y= 1.5278 Z= 2.8448 Tot= 3.2540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.1689 YY= -58.8410 ZZ= -57.2959 XY= 3.7034 XZ= -1.2923 YZ= -2.4899 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5997 YY= -2.0724 ZZ= -0.5273 XY= 3.7034 XZ= -1.2923 YZ= -2.4899 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2515 YYY= 1.7086 ZZZ= -8.0019 XYY= 0.8215 XXY= -6.3747 XXZ= 2.9288 XZZ= -1.1140 YZZ= 3.8070 YYZ= 1.1749 XYZ= -2.6234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -983.1983 YYYY= -365.5216 ZZZZ= -318.8987 XXXY= 6.2820 XXXZ= -14.4192 YYYX= -1.0710 YYYZ= -3.1959 ZZZX= 4.6214 ZZZY= -6.0302 XXYY= -230.9050 XXZZ= -226.6612 YYZZ= -112.4452 XXYZ= 9.2274 YYXZ= -2.4206 ZZXY= 1.9440 N-N= 5.182445200271D+02 E-N=-2.116458873074D+03 KE= 4.589604441872D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 105.681 -2.991 103.493 -5.033 3.082 96.353 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00001 0.01487 0.00531 0.00496 2 H(1) -0.00012 -0.53651 -0.19144 -0.17896 3 H(1) -0.00005 -0.22796 -0.08134 -0.07604 4 H(1) 0.00002 0.07784 0.02778 0.02597 5 C(13) -0.00019 -0.21829 -0.07789 -0.07282 6 C(13) 0.01516 17.04764 6.08302 5.68648 7 H(1) 0.01085 48.51693 17.31205 16.18350 8 H(1) -0.00017 -0.77180 -0.27540 -0.25745 9 C(13) 0.08057 90.57187 32.31830 30.21153 10 H(1) -0.01299 -58.07848 -20.72384 -19.37289 11 C(13) 0.00074 0.83123 0.29660 0.27727 12 H(1) 0.01413 63.16878 22.54019 21.07084 13 H(1) 0.00261 11.67982 4.16765 3.89597 14 H(1) 0.00155 6.91979 2.46915 2.30819 15 C(13) -0.00086 -0.97023 -0.34620 -0.32363 16 H(1) -0.00001 -0.02932 -0.01046 -0.00978 17 H(1) -0.00020 -0.89520 -0.31943 -0.29861 18 H(1) -0.00003 -0.13551 -0.04835 -0.04520 19 O(17) 0.01047 -6.34848 -2.26530 -2.11763 20 O(17) 0.04535 -27.48825 -9.80849 -9.16909 21 O(17) 0.00632 -3.83062 -1.36686 -1.27776 22 H(1) 0.00062 2.79143 0.99605 0.93112 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002319 -0.002460 0.000140 2 Atom 0.001183 -0.001787 0.000604 3 Atom 0.001331 -0.003312 0.001981 4 Atom 0.003710 -0.002352 -0.001358 5 Atom 0.012027 -0.007540 -0.004487 6 Atom -0.005394 -0.011200 0.016594 7 Atom -0.002366 0.002799 -0.000433 8 Atom -0.003869 -0.005244 0.009113 9 Atom -0.282066 0.391359 -0.109294 10 Atom 0.020933 0.031625 -0.052558 11 Atom 0.015217 -0.013787 -0.001431 12 Atom 0.002559 -0.001735 -0.000824 13 Atom 0.013226 -0.005765 -0.007461 14 Atom -0.000788 -0.003174 0.003963 15 Atom 0.002691 -0.000582 -0.002109 16 Atom 0.000763 0.001877 -0.002640 17 Atom 0.001522 0.000005 -0.001526 18 Atom 0.002028 -0.000032 -0.001996 19 Atom 0.199056 -0.105331 -0.093725 20 Atom 0.677621 -0.178247 -0.499375 21 Atom -0.250346 0.425480 -0.175134 22 Atom 0.009345 -0.004560 -0.004785 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002067 0.006067 -0.001502 2 Atom -0.000086 0.002711 0.000556 3 Atom -0.002319 0.005501 -0.001471 4 Atom -0.000059 0.002153 0.000171 5 Atom -0.001543 -0.007645 0.008265 6 Atom 0.009517 0.019214 0.021955 7 Atom 0.002946 0.005331 0.005040 8 Atom -0.001019 0.007562 0.000507 9 Atom -0.186479 -0.107816 0.410537 10 Atom -0.114440 -0.083165 0.084692 11 Atom -0.005747 -0.020251 0.003626 12 Atom -0.002295 -0.006535 0.002932 13 Atom 0.002823 -0.001150 0.000046 14 Atom 0.004262 -0.009033 -0.005298 15 Atom 0.002067 -0.000210 0.001202 16 Atom 0.003418 -0.000748 -0.000342 17 Atom 0.002148 0.000883 0.001012 18 Atom 0.002489 -0.000230 0.000105 19 Atom -0.189904 -0.101105 0.077725 20 Atom -1.011796 -0.762672 0.493488 21 Atom -0.067169 -0.035053 0.271768 22 Atom 0.009594 -0.018146 -0.010959 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0049 -0.664 -0.237 -0.222 -0.6529 -0.0881 0.7523 1 C(13) Bbb -0.0031 -0.411 -0.147 -0.137 0.1232 0.9676 0.2202 Bcc 0.0080 1.075 0.384 0.359 0.7473 -0.2365 0.6209 Baa -0.0023 -1.221 -0.436 -0.407 0.4530 0.6952 -0.5581 2 H(1) Bbb -0.0013 -0.719 -0.257 -0.240 -0.4984 0.7165 0.4881 Bcc 0.0036 1.940 0.692 0.647 0.7392 0.0570 0.6711 Baa -0.0046 -2.435 -0.869 -0.812 0.6071 0.7135 -0.3498 3 H(1) Bbb -0.0032 -1.729 -0.617 -0.577 -0.4165 0.6606 0.6247 Bcc 0.0078 4.165 1.486 1.389 0.6768 -0.2335 0.6982 Baa -0.0025 -1.312 -0.468 -0.437 0.1738 0.8631 -0.4742 4 H(1) Bbb -0.0020 -1.090 -0.389 -0.364 -0.2980 0.5050 0.8100 Bcc 0.0045 2.402 0.857 0.801 0.9386 0.0005 0.3449 Baa -0.0150 -2.011 -0.717 -0.671 -0.1504 0.7205 -0.6769 5 C(13) Bbb -0.0010 -0.130 -0.046 -0.043 0.4366 0.6628 0.6084 Bcc 0.0160 2.141 0.764 0.714 0.8870 -0.2040 -0.4143 Baa -0.0234 -3.137 -1.120 -1.047 0.1007 0.8508 -0.5157 6 C(13) Bbb -0.0156 -2.098 -0.749 -0.700 0.8950 -0.3038 -0.3266 Bcc 0.0390 5.236 1.868 1.746 0.4346 0.4287 0.7921 Baa -0.0070 -3.712 -1.324 -1.238 0.7099 0.1421 -0.6899 7 H(1) Bbb -0.0023 -1.210 -0.432 -0.403 -0.5468 0.7285 -0.4126 Bcc 0.0092 4.921 1.756 1.642 0.4439 0.6702 0.5948 Baa -0.0078 -4.184 -1.493 -1.396 0.8320 0.4013 -0.3831 8 H(1) Bbb -0.0047 -2.532 -0.904 -0.845 -0.3654 0.9160 0.1658 Bcc 0.0126 6.716 2.397 2.240 0.4174 0.0020 0.9087 Baa -0.3405 -45.695 -16.305 -15.242 0.2554 -0.4227 0.8695 9 C(13) Bbb -0.3300 -44.289 -15.803 -14.773 0.9414 0.3139 -0.1239 Bcc 0.6706 89.984 32.108 30.015 -0.2205 0.8502 0.4781 Baa -0.1091 -58.190 -20.764 -19.410 0.3484 -0.2589 0.9009 10 H(1) Bbb -0.0882 -47.046 -16.787 -15.693 0.6982 0.7130 -0.0651 Bcc 0.1972 105.236 37.551 35.103 -0.6254 0.6517 0.4292 Baa -0.0151 -2.030 -0.724 -0.677 0.5342 0.5459 0.6455 11 C(13) Bbb -0.0147 -1.975 -0.705 -0.659 -0.2007 0.8236 -0.5305 Bcc 0.0298 4.005 1.429 1.336 0.8212 -0.1538 -0.5495 Baa -0.0061 -3.268 -1.166 -1.090 0.5372 -0.2559 0.8037 12 H(1) Bbb -0.0027 -1.456 -0.520 -0.486 0.4127 0.9107 0.0142 Bcc 0.0089 4.724 1.686 1.576 0.7356 -0.3241 -0.5949 Baa -0.0076 -4.030 -1.438 -1.344 0.0739 -0.1417 0.9871 13 H(1) Bbb -0.0061 -3.278 -1.170 -1.093 -0.1338 0.9795 0.1506 Bcc 0.0137 7.308 2.608 2.438 0.9882 0.1432 -0.0534 Baa -0.0078 -4.141 -1.478 -1.381 0.8047 -0.0661 0.5900 14 H(1) Bbb -0.0059 -3.153 -1.125 -1.052 -0.1724 0.9250 0.3387 Bcc 0.0137 7.294 2.603 2.433 -0.5682 -0.3743 0.7329 Baa -0.0031 -0.410 -0.146 -0.137 0.2359 -0.5766 0.7822 15 C(13) Bbb -0.0007 -0.088 -0.031 -0.029 -0.3840 0.6841 0.6201 Bcc 0.0037 0.498 0.178 0.166 0.8927 0.4467 0.0600 Baa -0.0029 -1.536 -0.548 -0.512 0.3821 -0.2101 0.8999 16 H(1) Bbb -0.0020 -1.056 -0.377 -0.352 0.6585 -0.6213 -0.4247 Bcc 0.0049 2.592 0.925 0.865 0.6483 0.7549 -0.0991 Baa -0.0020 -1.093 -0.390 -0.365 0.1112 -0.5305 0.8404 17 H(1) Bbb -0.0013 -0.715 -0.255 -0.239 -0.6170 0.6261 0.4768 Bcc 0.0034 1.808 0.645 0.603 0.7791 0.5715 0.2577 Baa -0.0021 -1.126 -0.402 -0.376 0.2726 -0.3712 0.8877 18 H(1) Bbb -0.0016 -0.845 -0.302 -0.282 -0.4837 0.7447 0.4599 Bcc 0.0037 1.971 0.703 0.658 0.8317 0.5547 -0.0234 Baa -0.2052 14.845 5.297 4.952 0.3391 0.8877 -0.3115 19 O(17) Bbb -0.1222 8.840 3.154 2.949 0.3862 0.1705 0.9065 Bcc 0.3273 -23.685 -8.451 -7.900 0.8578 -0.4277 -0.2849 Baa -0.8745 63.278 22.579 21.107 0.4846 0.0874 0.8704 20 O(17) Bbb -0.8455 61.182 21.831 20.408 0.4109 0.8557 -0.3146 Bcc 1.7200 -124.460 -44.411 -41.515 0.7722 -0.5101 -0.3788 Baa -0.2827 20.458 7.300 6.824 0.3190 -0.3130 0.8946 21 O(17) Bbb -0.2547 18.427 6.575 6.147 0.9430 0.1996 -0.2665 Bcc 0.5374 -38.885 -13.875 -12.971 -0.0951 0.9285 0.3588 Baa -0.0186 -9.942 -3.548 -3.316 0.4148 0.3659 0.8331 22 H(1) Bbb -0.0093 -4.961 -1.770 -1.655 -0.5329 0.8398 -0.1035 Bcc 0.0279 14.903 5.318 4.971 0.7375 0.4010 -0.5434 --------------------------------------------------------------------------------- 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 -0.000676759 0.000917429 -0.000310702 2 1 -0.001110933 -0.000931758 -0.003582596 3 1 0.000947035 0.003473026 -0.000604131 4 1 -0.003505492 0.000887435 0.001460087 5 6 -0.002246292 -0.002369657 -0.005953005 6 6 0.000282354 -0.001037208 -0.000546290 7 1 0.000073745 -0.003695967 -0.001830992 8 1 0.000149251 0.001802154 -0.003457188 9 6 -0.000380328 0.009297153 -0.002984961 10 1 0.009326716 -0.005557091 -0.003811388 11 6 0.000107874 -0.000280061 0.000128058 12 1 0.002177834 -0.003182432 -0.002292143 13 1 0.003261652 0.000971932 0.002236820 14 1 0.000195390 0.002834917 -0.002799548 15 6 -0.000643697 -0.000850589 0.000696403 16 1 0.001392311 -0.002896926 0.001841730 17 1 -0.001379864 -0.002077186 -0.002927966 18 1 -0.003155555 0.000003024 0.002219318 19 8 -0.006381829 -0.009425261 0.010435480 20 8 -0.000045619 0.018922330 0.003221454 21 8 0.010511342 -0.006053204 0.002089522 22 1 -0.008899136 -0.000752061 0.006772038 ------------------------------------------------------------------- Cartesian Forces: Max 0.018922330 RMS 0.004496311 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015510667 RMS 0.003204385 Search for a saddle point. Step number 1 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06663 0.00106 0.00169 0.00281 0.00329 Eigenvalues --- 0.00394 0.01105 0.01796 0.02939 0.03479 Eigenvalues --- 0.03563 0.03899 0.04110 0.04333 0.04348 Eigenvalues --- 0.04374 0.04454 0.04527 0.04607 0.05864 Eigenvalues --- 0.06080 0.06710 0.07785 0.08771 0.10272 Eigenvalues --- 0.11578 0.12019 0.12154 0.12376 0.13018 Eigenvalues --- 0.13967 0.14195 0.14415 0.14792 0.14832 Eigenvalues --- 0.15282 0.16410 0.17934 0.18500 0.21224 Eigenvalues --- 0.23211 0.23348 0.24666 0.27174 0.27518 Eigenvalues --- 0.29503 0.31015 0.32040 0.32129 0.32871 Eigenvalues --- 0.32973 0.33152 0.33171 0.33299 0.33364 Eigenvalues --- 0.33700 0.33759 0.33934 0.38506 0.47997 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 A19 1 0.71191 -0.63973 -0.12669 -0.08843 0.08511 D52 D36 A23 D33 D39 1 0.07750 -0.06143 0.06008 -0.05518 -0.05440 RFO step: Lambda0=7.586863509D-04 Lambda=-3.70113160D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02345826 RMS(Int)= 0.00018914 Iteration 2 RMS(Cart)= 0.00020691 RMS(Int)= 0.00004868 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07240 -0.00382 0.00000 -0.01160 -0.01160 2.06081 R2 2.06659 -0.00358 0.00000 -0.01013 -0.01013 2.05646 R3 2.06998 -0.00385 0.00000 -0.01097 -0.01097 2.05901 R4 2.89046 -0.00684 0.00000 -0.01863 -0.01863 2.87184 R5 2.96274 -0.00761 0.00000 -0.02225 -0.02225 2.94049 R6 2.89336 -0.00716 0.00000 -0.02064 -0.02064 2.87272 R7 2.75933 -0.01000 0.00000 -0.03327 -0.03333 2.72600 R8 2.07767 -0.00407 0.00000 -0.01264 -0.01264 2.06502 R9 2.06954 -0.00387 0.00000 -0.01165 -0.01165 2.05789 R10 2.89016 -0.00875 0.00000 -0.02158 -0.02152 2.86864 R11 2.55055 -0.00079 0.00000 -0.08829 -0.08821 2.46235 R12 2.84731 -0.00631 0.00000 -0.01341 -0.01341 2.83390 R13 2.62652 -0.01129 0.00000 -0.02091 -0.02091 2.60561 R14 2.32151 -0.01180 0.00000 0.04273 0.04276 2.36427 R15 2.08010 -0.00439 0.00000 -0.01355 -0.01355 2.06654 R16 2.06817 -0.00403 0.00000 -0.01173 -0.01173 2.05644 R17 2.06872 -0.00394 0.00000 -0.01159 -0.01159 2.05713 R18 2.07087 -0.00357 0.00000 -0.01028 -0.01028 2.06059 R19 2.07028 -0.00381 0.00000 -0.01163 -0.01163 2.05865 R20 2.06934 -0.00380 0.00000 -0.01084 -0.01084 2.05849 R21 2.69140 -0.01551 0.00000 -0.07499 -0.07510 2.61630 R22 1.84616 -0.01114 0.00000 -0.02494 -0.02494 1.82122 A1 1.89629 0.00063 0.00000 0.00140 0.00139 1.89768 A2 1.89412 0.00062 0.00000 0.00281 0.00281 1.89693 A3 1.92233 -0.00058 0.00000 -0.00350 -0.00351 1.91883 A4 1.89487 0.00073 0.00000 0.00427 0.00427 1.89914 A5 1.92803 -0.00076 0.00000 -0.00367 -0.00368 1.92434 A6 1.92742 -0.00058 0.00000 -0.00104 -0.00104 1.92637 A7 1.95105 -0.00024 0.00000 -0.00520 -0.00522 1.94582 A8 1.94396 0.00087 0.00000 0.00084 0.00079 1.94475 A9 1.91686 -0.00067 0.00000 0.00256 0.00261 1.91947 A10 1.96031 -0.00106 0.00000 -0.00512 -0.00510 1.95521 A11 1.88304 0.00110 0.00000 0.00205 0.00202 1.88506 A12 1.80153 0.00004 0.00000 0.00605 0.00602 1.80755 A13 1.91435 0.00098 0.00000 -0.00009 -0.00015 1.91419 A14 1.91458 0.00013 0.00000 0.00125 0.00129 1.91587 A15 1.97906 -0.00195 0.00000 -0.00892 -0.00891 1.97014 A16 1.87438 0.00001 0.00000 0.00578 0.00578 1.88016 A17 1.89540 -0.00014 0.00000 0.00062 0.00064 1.89604 A18 1.88297 0.00106 0.00000 0.00216 0.00210 1.88507 A19 1.67733 -0.00063 0.00000 0.00714 0.00704 1.68438 A20 2.05320 -0.00019 0.00000 -0.00988 -0.00994 2.04326 A21 2.00498 -0.00012 0.00000 -0.00226 -0.00238 2.00260 A22 1.95650 0.00042 0.00000 -0.01809 -0.01818 1.93832 A23 1.80608 -0.00020 0.00000 0.02507 0.02514 1.83122 A24 1.93342 0.00058 0.00000 0.00207 0.00212 1.93554 A25 2.54436 -0.00125 0.00000 -0.02006 -0.01996 2.52440 A26 1.93037 -0.00108 0.00000 -0.00567 -0.00568 1.92470 A27 1.92574 -0.00041 0.00000 -0.00143 -0.00143 1.92431 A28 1.93646 -0.00061 0.00000 -0.00455 -0.00456 1.93190 A29 1.88151 0.00083 0.00000 0.00561 0.00561 1.88712 A30 1.88697 0.00077 0.00000 0.00417 0.00416 1.89112 A31 1.90139 0.00057 0.00000 0.00236 0.00236 1.90374 A32 1.94834 -0.00116 0.00000 -0.00655 -0.00656 1.94178 A33 1.91585 -0.00043 0.00000 -0.00144 -0.00145 1.91440 A34 1.92805 -0.00057 0.00000 -0.00113 -0.00113 1.92692 A35 1.88440 0.00076 0.00000 0.00229 0.00228 1.88668 A36 1.89450 0.00091 0.00000 0.00400 0.00400 1.89849 A37 1.89125 0.00059 0.00000 0.00323 0.00323 1.89448 A38 1.90412 0.00030 0.00000 0.00707 0.00693 1.91105 A39 1.70130 0.00147 0.00000 0.01063 0.01048 1.71178 A40 1.87647 -0.00212 0.00000 0.00338 0.00338 1.87985 D1 -1.03526 0.00058 0.00000 0.00467 0.00465 -1.03062 D2 1.17362 -0.00034 0.00000 -0.00557 -0.00557 1.16805 D3 -3.12482 -0.00020 0.00000 0.00374 0.00375 -3.12107 D4 1.05966 0.00051 0.00000 0.00181 0.00179 1.06145 D5 -3.01465 -0.00041 0.00000 -0.00844 -0.00842 -3.02307 D6 -1.02989 -0.00027 0.00000 0.00088 0.00089 -1.02900 D7 -3.12710 0.00056 0.00000 0.00408 0.00407 -3.12303 D8 -0.91822 -0.00036 0.00000 -0.00616 -0.00615 -0.92437 D9 1.06653 -0.00022 0.00000 0.00316 0.00316 1.06970 D10 1.98940 0.00022 0.00000 -0.01659 -0.01657 1.97283 D11 -0.06537 -0.00045 0.00000 -0.02432 -0.02429 -0.08966 D12 -2.17168 -0.00059 0.00000 -0.02197 -0.02192 -2.19360 D13 -0.21056 0.00009 0.00000 -0.00950 -0.00950 -0.22006 D14 -2.26533 -0.00058 0.00000 -0.01722 -0.01722 -2.28254 D15 1.91155 -0.00072 0.00000 -0.01488 -0.01485 1.89670 D16 -2.18446 -0.00004 0.00000 -0.01526 -0.01522 -2.19968 D17 2.04396 -0.00071 0.00000 -0.02299 -0.02294 2.02102 D18 -0.06235 -0.00085 0.00000 -0.02064 -0.02057 -0.08292 D19 -3.12819 0.00004 0.00000 0.00578 0.00579 -3.12240 D20 -1.03934 -0.00004 0.00000 0.00350 0.00352 -1.03582 D21 1.04522 0.00006 0.00000 0.00588 0.00589 1.05111 D22 -0.92439 -0.00042 0.00000 -0.00454 -0.00453 -0.92892 D23 1.16445 -0.00050 0.00000 -0.00682 -0.00680 1.15765 D24 -3.03417 -0.00040 0.00000 -0.00444 -0.00443 -3.03860 D25 1.09926 0.00040 0.00000 -0.00105 -0.00109 1.09818 D26 -3.09508 0.00032 0.00000 -0.00333 -0.00336 -3.09844 D27 -1.01052 0.00042 0.00000 -0.00095 -0.00099 -1.01150 D28 1.15655 -0.00088 0.00000 0.00975 0.00980 1.16635 D29 -0.97401 -0.00086 0.00000 0.01328 0.01334 -0.96067 D30 -3.05200 -0.00016 0.00000 0.01519 0.01524 -3.03676 D31 0.71404 -0.00055 0.00000 0.01896 0.01906 0.73310 D32 2.78903 -0.00054 0.00000 -0.00215 -0.00215 2.78688 D33 -1.16986 0.00004 0.00000 -0.01259 -0.01254 -1.18240 D34 2.84671 -0.00070 0.00000 0.01332 0.01340 2.86011 D35 -1.36148 -0.00069 0.00000 -0.00779 -0.00781 -1.36929 D36 0.96281 -0.00011 0.00000 -0.01822 -0.01820 0.94462 D37 -1.41004 -0.00020 0.00000 0.02161 0.02169 -1.38835 D38 0.66495 -0.00019 0.00000 0.00050 0.00048 0.66542 D39 2.98924 0.00039 0.00000 -0.00993 -0.00991 2.97933 D40 -0.70256 -0.00054 0.00000 -0.00839 -0.00847 -0.71103 D41 -2.85210 -0.00013 0.00000 0.00612 0.00609 -2.84601 D42 1.34701 -0.00092 0.00000 -0.00231 -0.00212 1.34490 D43 1.13478 0.00023 0.00000 -0.00268 -0.00274 1.13203 D44 -3.06819 0.00032 0.00000 -0.00022 -0.00029 -3.06848 D45 -0.95918 0.00037 0.00000 -0.00121 -0.00127 -0.96046 D46 3.05481 -0.00041 0.00000 -0.01240 -0.01233 3.04248 D47 -1.14816 -0.00032 0.00000 -0.00994 -0.00988 -1.15803 D48 0.96085 -0.00028 0.00000 -0.01092 -0.01086 0.94999 D49 -1.22065 -0.00004 0.00000 0.00895 0.00896 -1.21169 D50 0.85957 0.00005 0.00000 0.01142 0.01142 0.87098 D51 2.96857 0.00010 0.00000 0.01043 0.01043 2.97900 D52 0.92487 -0.00054 0.00000 0.00790 0.00793 0.93280 D53 -0.87974 0.00034 0.00000 -0.01295 -0.01294 -0.89268 D54 -2.97960 -0.00033 0.00000 -0.00716 -0.00721 -2.98681 D55 -0.24497 -0.00073 0.00000 0.00017 0.00018 -0.24480 D56 1.13559 0.00099 0.00000 -0.00079 -0.00089 1.13469 Item Value Threshold Converged? Maximum Force 0.015511 0.000450 NO RMS Force 0.003204 0.000300 NO Maximum Displacement 0.072779 0.001800 NO RMS Displacement 0.023474 0.001200 NO Predicted change in Energy=-1.501140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.053408 -0.806200 0.966256 2 1 0 2.265326 -0.394862 1.953752 3 1 0 1.577131 -1.777189 1.087047 4 1 0 2.994956 -0.940389 0.434590 5 6 0 1.141230 0.135291 0.197461 6 6 0 -0.202189 0.366453 0.947827 7 1 0 -0.262213 1.404654 1.283491 8 1 0 -0.245589 -0.270302 1.830182 9 6 0 -1.417226 0.063010 0.089933 10 1 0 -0.947183 -1.024536 -0.452430 11 6 0 -2.707662 -0.205787 0.805077 12 1 0 -3.038762 0.689411 1.338822 13 1 0 -3.482844 -0.481316 0.092753 14 1 0 -2.586366 -1.010641 1.527932 15 6 0 1.842976 1.443129 -0.131256 16 1 0 1.179951 2.124012 -0.665868 17 1 0 2.158731 1.931785 0.789767 18 1 0 2.723840 1.257743 -0.744692 19 8 0 0.838130 -0.421084 -1.098490 20 8 0 0.070193 -1.562547 -0.943127 21 8 0 -1.610546 0.930530 -0.964203 22 1 0 -0.792243 0.961283 -1.472386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090531 0.000000 3 H 1.088232 1.770768 0.000000 4 H 1.089581 1.771387 1.770921 0.000000 5 C 1.519710 2.151560 2.153823 2.156297 0.000000 6 C 2.542277 2.771302 2.789367 3.491845 1.556040 7 H 3.217237 3.174265 3.680476 4.102317 2.181833 8 H 2.513751 2.517037 2.478965 3.591354 2.180264 9 C 3.683581 4.152668 3.653320 4.537945 2.561734 10 H 3.326242 4.062808 3.051006 4.041577 2.475687 11 C 4.801485 5.107427 4.572556 5.761662 3.911457 12 H 5.320325 5.448590 5.239655 6.315032 4.368305 13 H 5.614147 6.042537 5.317073 6.503037 4.666180 14 H 4.678117 4.909116 4.256370 5.687837 4.120472 15 C 2.511633 2.811379 3.453316 2.707101 1.520179 16 H 3.465963 3.792779 4.295327 3.727707 2.168375 17 H 2.745689 2.603749 3.766049 3.012442 2.147912 18 H 2.763455 3.197333 3.725724 2.509182 2.156897 19 O 2.426600 3.369533 2.676138 2.696647 1.442536 20 O 2.854986 3.817592 2.537428 3.292328 2.308834 21 O 4.490820 5.029265 4.658397 5.164069 3.090977 22 H 4.143513 4.788139 4.434395 4.647127 2.684953 6 7 8 9 10 6 C 0.000000 7 H 1.092764 0.000000 8 H 1.088986 1.761995 0.000000 9 C 1.518017 2.135098 2.124216 0.000000 10 H 2.109641 3.063261 2.504280 1.303017 0.000000 11 C 2.573952 2.966921 2.667734 1.499635 2.313214 12 H 2.881549 2.867727 2.994044 2.140439 3.243593 13 H 3.494648 3.917551 3.680082 2.136136 2.649885 14 H 2.813754 3.360817 2.473599 2.141835 2.570787 15 C 2.550755 2.536692 3.338441 3.547192 3.738651 16 H 2.757415 2.529291 3.741012 3.400632 3.805734 17 H 2.837110 2.526381 3.422340 4.095065 4.464257 18 H 3.495806 3.612702 4.216919 4.390035 4.332508 19 O 2.426910 3.196546 3.126387 2.594866 1.992208 20 O 2.714948 3.724594 3.075851 2.433529 1.251117 21 O 2.440802 2.663630 3.333721 1.378829 2.127028 22 H 2.561136 2.841191 3.566873 1.907443 2.237810 11 12 13 14 15 11 C 0.000000 12 H 1.093568 0.000000 13 H 1.088223 1.766493 0.000000 14 H 1.088587 1.769351 1.773019 0.000000 15 C 4.929903 5.153696 5.667277 5.328505 0.000000 16 H 4.764995 4.886144 5.394896 5.368795 1.090418 17 H 5.315189 5.372047 6.175457 5.631937 1.089390 18 H 5.834802 6.153991 6.499890 6.205536 1.089308 19 O 4.030206 4.712110 4.482578 4.355783 2.328206 20 O 3.551548 4.465894 3.855669 3.669883 3.582734 21 O 2.371757 2.720636 2.572152 3.306223 3.589341 22 H 3.196516 3.608829 3.430756 4.013635 2.995861 16 17 18 19 20 16 H 0.000000 17 H 1.764606 0.000000 18 H 1.772068 1.768684 0.000000 19 O 2.604134 3.293250 2.549418 0.000000 20 O 3.859942 4.424395 3.877532 1.384487 0.000000 21 O 3.049636 4.276257 4.352259 2.800163 3.006786 22 H 2.427336 3.842845 3.602814 2.169989 2.719123 21 22 21 O 0.000000 22 H 0.963751 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 2.055979 -0.853282 0.910608 2 1 0 2.266737 -0.502286 1.921370 3 1 0 1.584923 -1.832367 0.971827 4 1 0 2.997678 -0.949557 0.371052 5 6 0 1.138098 0.128828 0.201754 6 6 0 -0.205754 0.306326 0.965834 7 1 0 -0.270881 1.321605 1.364706 8 1 0 -0.244920 -0.383668 1.807418 9 6 0 -1.420051 0.049742 0.091751 10 1 0 -0.944862 -0.999915 -0.516746 11 6 0 -2.708335 -0.269322 0.789913 12 1 0 -3.043584 0.589619 1.377891 13 1 0 -3.482783 -0.504660 0.062537 14 1 0 -2.582088 -1.116422 1.461856 15 6 0 1.832643 1.458093 -0.046453 16 1 0 1.165516 2.167020 -0.537754 17 1 0 2.146764 1.890894 0.902642 18 1 0 2.713844 1.315421 -0.670728 19 8 0 0.836607 -0.348456 -1.125730 20 8 0 0.074824 -1.501360 -1.040280 21 8 0 -1.618986 0.979364 -0.906947 22 1 0 -0.801371 1.045620 -1.412843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4339118 1.1776190 1.1379448 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 523.2357014126 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 523.2209393820 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.64D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999531 -0.030568 -0.000168 -0.001964 Ang= -3.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 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) = -462.015360879 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, 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 0.000123015 -0.000018032 0.000045689 2 1 -0.000009729 0.000009632 0.000004784 3 1 -0.000014982 -0.000007474 0.000029138 4 1 0.000029379 -0.000003777 -0.000011459 5 6 0.000154207 0.000293355 0.000330421 6 6 -0.000049016 0.000160671 0.000255572 7 1 0.000072981 0.000016153 0.000078217 8 1 -0.000025562 -0.000108575 -0.000032419 9 6 -0.000354308 0.000033627 0.000375069 10 1 0.000101963 -0.000343339 -0.000237023 11 6 -0.000057959 0.000147438 0.000140573 12 1 -0.000057422 0.000030290 0.000058907 13 1 -0.000010287 -0.000007775 -0.000028009 14 1 0.000002223 -0.000028212 0.000013079 15 6 0.000022564 0.000134975 -0.000046880 16 1 0.000017026 0.000011490 0.000014490 17 1 -0.000000086 0.000004357 0.000011070 18 1 0.000025144 -0.000002541 -0.000020784 19 8 0.000641041 0.000968871 -0.000439174 20 8 -0.000562808 -0.001682523 -0.000132496 21 8 -0.000420413 0.000349225 -0.000139041 22 1 0.000373029 0.000042166 -0.000269724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682523 RMS 0.000304663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001492821 RMS 0.000197026 Search for a saddle point. Step number 2 out of a maximum of 128 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 --- -0.06736 0.00078 0.00168 0.00274 0.00329 Eigenvalues --- 0.00394 0.01105 0.01813 0.02931 0.03475 Eigenvalues --- 0.03562 0.03893 0.04106 0.04333 0.04348 Eigenvalues --- 0.04374 0.04454 0.04528 0.04607 0.05861 Eigenvalues --- 0.06086 0.06710 0.07799 0.08772 0.10273 Eigenvalues --- 0.11577 0.12019 0.12153 0.12375 0.13016 Eigenvalues --- 0.13975 0.14199 0.14417 0.14796 0.14841 Eigenvalues --- 0.15290 0.16409 0.18011 0.18587 0.21236 Eigenvalues --- 0.23212 0.23549 0.24662 0.27361 0.27784 Eigenvalues --- 0.29510 0.31277 0.32041 0.32138 0.32872 Eigenvalues --- 0.32973 0.33159 0.33174 0.33303 0.33364 Eigenvalues --- 0.33710 0.33761 0.33938 0.38788 0.48141 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 A19 1 -0.71624 0.63348 0.11915 0.08688 -0.08619 D52 A23 D36 D31 D37 1 -0.07920 -0.06227 0.06153 -0.05492 -0.05454 RFO step: Lambda0=1.913535604D-06 Lambda=-4.68496616D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02685549 RMS(Int)= 0.00024299 Iteration 2 RMS(Cart)= 0.00036811 RMS(Int)= 0.00005220 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 0.00001 0.00000 0.00007 0.00007 2.06088 R2 2.05646 0.00002 0.00000 0.00031 0.00031 2.05677 R3 2.05901 0.00003 0.00000 0.00003 0.00003 2.05904 R4 2.87184 0.00012 0.00000 -0.00010 -0.00010 2.87173 R5 2.94049 0.00023 0.00000 -0.00191 -0.00199 2.93850 R6 2.87272 0.00017 0.00000 0.00097 0.00097 2.87369 R7 2.72600 0.00055 0.00000 0.00313 0.00311 2.72911 R8 2.06502 0.00004 0.00000 0.00014 0.00014 2.06516 R9 2.05789 0.00004 0.00000 0.00018 0.00018 2.05806 R10 2.86864 0.00034 0.00000 0.00082 0.00078 2.86942 R11 2.46235 0.00086 0.00000 0.00321 0.00325 2.46560 R12 2.83390 0.00017 0.00000 0.00054 0.00054 2.83444 R13 2.60561 0.00057 0.00000 0.00086 0.00086 2.60647 R14 2.36427 0.00037 0.00000 0.00734 0.00741 2.37168 R15 2.06654 0.00007 0.00000 0.00005 0.00005 2.06659 R16 2.05644 0.00003 0.00000 0.00004 0.00004 2.05648 R17 2.05713 0.00003 0.00000 0.00007 0.00007 2.05721 R18 2.06059 -0.00001 0.00000 -0.00016 -0.00016 2.06044 R19 2.05865 0.00001 0.00000 0.00001 0.00001 2.05866 R20 2.05849 0.00003 0.00000 0.00010 0.00010 2.05860 R21 2.61630 0.00149 0.00000 0.00557 0.00560 2.62190 R22 1.82122 0.00046 0.00000 0.00129 0.00129 1.82252 A1 1.89768 -0.00001 0.00000 -0.00038 -0.00038 1.89730 A2 1.89693 0.00001 0.00000 0.00015 0.00015 1.89708 A3 1.91883 -0.00003 0.00000 0.00039 0.00039 1.91922 A4 1.89914 0.00000 0.00000 0.00070 0.00070 1.89984 A5 1.92434 0.00001 0.00000 -0.00157 -0.00157 1.92277 A6 1.92637 0.00001 0.00000 0.00072 0.00072 1.92709 A7 1.94582 0.00004 0.00000 -0.00031 -0.00028 1.94554 A8 1.94475 -0.00004 0.00000 -0.00004 -0.00009 1.94466 A9 1.91947 0.00000 0.00000 -0.00074 -0.00069 1.91878 A10 1.95521 -0.00001 0.00000 0.00108 0.00113 1.95634 A11 1.88506 -0.00002 0.00000 0.00039 0.00026 1.88533 A12 1.80755 0.00003 0.00000 -0.00040 -0.00037 1.80719 A13 1.91419 -0.00011 0.00000 -0.00004 0.00006 1.91426 A14 1.91587 0.00001 0.00000 -0.00036 -0.00030 1.91558 A15 1.97014 0.00011 0.00000 -0.00150 -0.00182 1.96833 A16 1.88016 0.00003 0.00000 0.00070 0.00065 1.88082 A17 1.89604 0.00001 0.00000 0.00513 0.00524 1.90128 A18 1.88507 -0.00006 0.00000 -0.00383 -0.00374 1.88133 A19 1.68438 0.00009 0.00000 -0.00585 -0.00594 1.67843 A20 2.04326 -0.00009 0.00000 -0.00282 -0.00276 2.04050 A21 2.00260 -0.00002 0.00000 0.00253 0.00253 2.00513 A22 1.93832 0.00000 0.00000 0.00289 0.00294 1.94126 A23 1.83122 0.00000 0.00000 0.00342 0.00343 1.83465 A24 1.93554 0.00004 0.00000 0.00009 0.00006 1.93560 A25 2.52440 0.00014 0.00000 -0.00496 -0.00510 2.51930 A26 1.92470 0.00008 0.00000 0.00012 0.00012 1.92482 A27 1.92431 -0.00003 0.00000 -0.00009 -0.00009 1.92422 A28 1.93190 -0.00001 0.00000 -0.00013 -0.00013 1.93176 A29 1.88712 -0.00002 0.00000 0.00027 0.00027 1.88739 A30 1.89112 -0.00003 0.00000 0.00000 0.00000 1.89112 A31 1.90374 0.00001 0.00000 -0.00016 -0.00016 1.90358 A32 1.94178 0.00003 0.00000 0.00178 0.00178 1.94356 A33 1.91440 -0.00001 0.00000 -0.00067 -0.00067 1.91373 A34 1.92692 0.00000 0.00000 -0.00055 -0.00055 1.92637 A35 1.88668 -0.00001 0.00000 -0.00060 -0.00060 1.88608 A36 1.89849 -0.00001 0.00000 0.00033 0.00033 1.89882 A37 1.89448 0.00000 0.00000 -0.00032 -0.00032 1.89417 A38 1.91105 0.00017 0.00000 0.00117 0.00102 1.91207 A39 1.71178 -0.00039 0.00000 -0.00235 -0.00240 1.70938 A40 1.87985 0.00008 0.00000 -0.00054 -0.00054 1.87931 D1 -1.03062 0.00001 0.00000 0.01012 0.01006 -1.02055 D2 1.16805 -0.00001 0.00000 0.01127 0.01127 1.17932 D3 -3.12107 0.00000 0.00000 0.01032 0.01037 -3.11070 D4 1.06145 -0.00001 0.00000 0.00890 0.00885 1.07030 D5 -3.02307 -0.00002 0.00000 0.01006 0.01006 -3.01301 D6 -1.02900 -0.00001 0.00000 0.00911 0.00916 -1.01985 D7 -3.12303 0.00001 0.00000 0.00923 0.00918 -3.11386 D8 -0.92437 -0.00001 0.00000 0.01038 0.01039 -0.91399 D9 1.06970 0.00001 0.00000 0.00943 0.00948 1.07918 D10 1.97283 -0.00007 0.00000 -0.04642 -0.04639 1.92644 D11 -0.08966 -0.00005 0.00000 -0.04702 -0.04705 -0.13671 D12 -2.19360 -0.00006 0.00000 -0.04090 -0.04088 -2.23448 D13 -0.22006 -0.00004 0.00000 -0.04695 -0.04693 -0.26699 D14 -2.28254 -0.00001 0.00000 -0.04756 -0.04759 -2.33013 D15 1.89670 -0.00002 0.00000 -0.04143 -0.04142 1.85528 D16 -2.19968 -0.00006 0.00000 -0.04726 -0.04724 -2.24692 D17 2.02102 -0.00003 0.00000 -0.04787 -0.04790 1.97312 D18 -0.08292 -0.00004 0.00000 -0.04175 -0.04173 -0.12466 D19 -3.12240 0.00000 0.00000 0.01424 0.01425 -3.10815 D20 -1.03582 0.00000 0.00000 0.01418 0.01418 -1.02164 D21 1.05111 0.00000 0.00000 0.01302 0.01302 1.06413 D22 -0.92892 0.00001 0.00000 0.01463 0.01468 -0.91424 D23 1.15765 0.00001 0.00000 0.01457 0.01461 1.17227 D24 -3.03860 0.00001 0.00000 0.01340 0.01345 -3.02515 D25 1.09818 0.00000 0.00000 0.01536 0.01531 1.11349 D26 -3.09844 0.00000 0.00000 0.01530 0.01524 -3.08319 D27 -1.01150 0.00000 0.00000 0.01414 0.01408 -0.99742 D28 1.16635 0.00002 0.00000 0.02285 0.02289 1.18924 D29 -0.96067 -0.00001 0.00000 0.02343 0.02349 -0.93718 D30 -3.03676 -0.00001 0.00000 0.02222 0.02225 -3.01450 D31 0.73310 0.00009 0.00000 0.03192 0.03186 0.76496 D32 2.78688 0.00011 0.00000 0.03053 0.03051 2.81739 D33 -1.18240 0.00004 0.00000 0.03041 0.03040 -1.15200 D34 2.86011 0.00003 0.00000 0.03451 0.03445 2.89456 D35 -1.36929 0.00005 0.00000 0.03311 0.03309 -1.33620 D36 0.94462 -0.00002 0.00000 0.03299 0.03298 0.97760 D37 -1.38835 0.00004 0.00000 0.03600 0.03598 -1.35238 D38 0.66542 0.00006 0.00000 0.03460 0.03462 0.70005 D39 2.97933 -0.00001 0.00000 0.03448 0.03451 3.01385 D40 -0.71103 0.00005 0.00000 0.00833 0.00839 -0.70264 D41 -2.84601 0.00010 0.00000 0.01352 0.01355 -2.83246 D42 1.34490 0.00006 0.00000 0.00985 0.00986 1.35475 D43 1.13203 -0.00005 0.00000 0.00093 0.00095 1.13298 D44 -3.06848 -0.00004 0.00000 0.00129 0.00131 -3.06717 D45 -0.96046 -0.00006 0.00000 0.00094 0.00096 -0.95950 D46 3.04248 0.00001 0.00000 -0.00619 -0.00622 3.03626 D47 -1.15803 0.00002 0.00000 -0.00583 -0.00586 -1.16389 D48 0.94999 0.00000 0.00000 -0.00618 -0.00621 0.94378 D49 -1.21169 0.00004 0.00000 -0.00012 -0.00012 -1.21181 D50 0.87098 0.00005 0.00000 0.00023 0.00024 0.87122 D51 2.97900 0.00003 0.00000 -0.00011 -0.00011 2.97889 D52 0.93280 0.00007 0.00000 0.00589 0.00584 0.93864 D53 -0.89268 -0.00002 0.00000 0.00987 0.00992 -0.88276 D54 -2.98681 -0.00005 0.00000 0.00433 0.00433 -2.98248 D55 -0.24480 0.00011 0.00000 -0.02551 -0.02546 -0.27026 D56 1.13469 -0.00014 0.00000 0.00619 0.00605 1.14075 Item Value Threshold Converged? Maximum Force 0.001493 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.110593 0.001800 NO RMS Displacement 0.026853 0.001200 NO Predicted change in Energy=-2.326846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.073042 -0.795874 0.969319 2 1 0 2.275706 -0.381458 1.957515 3 1 0 1.615793 -1.776284 1.088998 4 1 0 3.017517 -0.910325 0.438200 5 6 0 1.141255 0.126523 0.201005 6 6 0 -0.200583 0.338914 0.957544 7 1 0 -0.254929 1.365071 1.329482 8 1 0 -0.248520 -0.328826 1.816567 9 6 0 -1.415178 0.064838 0.088481 10 1 0 -0.956383 -1.030369 -0.452231 11 6 0 -2.714505 -0.181867 0.796042 12 1 0 -3.030823 0.717185 1.332322 13 1 0 -3.491170 -0.439248 0.078531 14 1 0 -2.612547 -0.992252 1.515755 15 6 0 1.820396 1.443795 -0.139670 16 1 0 1.140445 2.117845 -0.661356 17 1 0 2.146669 1.935311 0.776159 18 1 0 2.692642 1.269262 -0.768508 19 8 0 0.840125 -0.442952 -1.091544 20 8 0 0.065473 -1.582321 -0.927918 21 8 0 -1.586093 0.940922 -0.963037 22 1 0 -0.765283 0.954556 -1.469217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090571 0.000000 3 H 1.088395 1.770691 0.000000 4 H 1.089596 1.771525 1.771512 0.000000 5 C 1.519655 2.151825 2.152764 2.156775 0.000000 6 C 2.541113 2.766023 2.791158 3.490915 1.554989 7 H 3.196694 3.138296 3.664089 4.084203 2.181007 8 H 2.515078 2.528706 2.469849 3.592358 2.179187 9 C 3.699241 4.161141 3.684772 4.552147 2.559651 10 H 3.354580 4.083425 3.089961 4.074207 2.482982 11 C 4.829870 5.127481 4.623794 5.789196 3.913573 12 H 5.335781 5.455010 5.278980 6.326979 4.362911 13 H 5.646339 6.065541 5.374921 6.535617 4.668453 14 H 4.721430 4.946033 4.321537 5.732841 4.131737 15 C 2.511932 2.817275 3.452592 2.703500 1.520690 16 H 3.466784 3.793918 4.295803 3.728570 2.170029 17 H 2.738996 2.603780 3.762397 2.995035 2.147876 18 H 2.769248 3.214019 3.726296 2.512427 2.156991 19 O 2.427302 3.370673 2.670991 2.701776 1.444183 20 O 2.871993 3.827914 2.551287 3.321510 2.313422 21 O 4.487731 5.019143 4.673984 5.155949 3.075169 22 H 4.131169 4.772320 4.435253 4.628780 2.666489 6 7 8 9 10 6 C 0.000000 7 H 1.092836 0.000000 8 H 1.089079 1.762549 0.000000 9 C 1.518430 2.139361 2.121872 0.000000 10 H 2.105620 3.066704 2.478039 1.304738 0.000000 11 C 2.572372 2.954165 2.672854 1.499919 2.317140 12 H 2.879897 2.850500 3.011618 2.140795 3.246826 13 H 3.493732 3.910717 3.680726 2.136339 2.656366 14 H 2.810902 3.339167 2.473711 2.142018 2.572412 15 C 2.551274 2.543930 3.354021 3.524559 3.732249 16 H 2.753868 2.545029 3.749069 3.362782 3.788359 17 H 2.844464 2.529627 3.456254 4.081461 4.464653 18 H 3.495076 3.619243 4.229294 4.365690 4.324779 19 O 2.427581 3.213948 3.107295 2.595516 1.995299 20 O 2.704977 3.726344 3.033487 2.436910 1.255037 21 O 2.443498 2.684686 3.335799 1.379284 2.131536 22 H 2.566529 2.874317 3.565177 1.907979 2.238460 11 12 13 14 15 11 C 0.000000 12 H 1.093594 0.000000 13 H 1.088245 1.766706 0.000000 14 H 1.088626 1.769401 1.772965 0.000000 15 C 4.907511 5.121430 5.639699 5.322193 0.000000 16 H 4.719462 4.830743 5.342099 5.338302 1.090336 17 H 5.302249 5.347856 6.157146 5.636290 1.089396 18 H 5.812988 6.121791 6.471168 6.203010 1.089363 19 O 4.033180 4.712248 4.486559 4.361271 2.329552 20 O 3.558313 4.470287 3.869014 3.673079 3.585871 21 O 2.372410 2.721392 2.572752 3.306838 3.540477 22 H 3.197236 3.610767 3.430550 4.014038 2.948353 16 17 18 19 20 16 H 0.000000 17 H 1.764158 0.000000 18 H 1.772255 1.768532 0.000000 19 O 2.613988 3.294163 2.543196 0.000000 20 O 3.862363 4.428204 3.880587 1.387451 0.000000 21 O 2.984990 4.236404 4.295721 2.796096 3.015901 22 H 2.374380 3.805661 3.542214 2.161713 2.723767 21 22 21 O 0.000000 22 H 0.964434 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 2.080332 -0.821526 0.914526 2 1 0 2.280247 -0.461450 1.924339 3 1 0 1.635160 -1.812617 0.979058 4 1 0 3.024905 -0.894189 0.376268 5 6 0 1.135793 0.131641 0.201312 6 6 0 -0.206777 0.284467 0.970819 7 1 0 -0.272596 1.287123 1.400517 8 1 0 -0.244742 -0.431491 1.790608 9 6 0 -1.419963 0.045471 0.089519 10 1 0 -0.949279 -1.011636 -0.513244 11 6 0 -2.714625 -0.256729 0.783986 12 1 0 -3.040497 0.606532 1.370959 13 1 0 -3.489770 -0.482356 0.054248 14 1 0 -2.601309 -1.105368 1.456353 15 6 0 1.798293 1.474260 -0.065080 16 1 0 1.109115 2.168548 -0.546566 17 1 0 2.120719 1.916911 0.876666 18 1 0 2.671142 1.346287 -0.704197 19 8 0 0.838590 -0.367149 -1.121012 20 8 0 0.078048 -1.523272 -1.021128 21 8 0 -1.603772 0.977698 -0.910276 22 1 0 -0.784337 1.029990 -1.416165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4308610 1.1806074 1.1377229 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 523.2080196964 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 523.1932337481 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.64D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004205 -0.000100 -0.002485 Ang= 0.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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) = -462.015367048 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, 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 -0.000039128 -0.000041549 -0.000018485 2 1 0.000008497 0.000007405 0.000012307 3 1 0.000007853 -0.000010367 -0.000004870 4 1 0.000003091 -0.000013009 -0.000006748 5 6 0.000018076 -0.000070350 0.000039343 6 6 0.000020971 0.000058657 -0.000157734 7 1 0.000017415 0.000032093 -0.000045514 8 1 -0.000008063 0.000034357 0.000049426 9 6 -0.000050039 0.000016983 0.000222798 10 1 0.000071733 -0.000003607 -0.000139099 11 6 0.000018083 -0.000041073 -0.000062430 12 1 -0.000001281 0.000012989 -0.000005157 13 1 -0.000017244 0.000000387 -0.000002149 14 1 -0.000007356 -0.000001895 0.000013287 15 6 -0.000007227 -0.000019201 0.000013659 16 1 0.000018639 0.000020243 0.000009439 17 1 0.000006144 0.000014707 0.000007229 18 1 0.000006164 -0.000010665 0.000001819 19 8 -0.000199889 -0.000362707 0.000075998 20 8 0.000204549 0.000485796 -0.000040407 21 8 0.000095631 -0.000117194 -0.000022841 22 1 -0.000166621 0.000008000 0.000060131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485796 RMS 0.000098786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440243 RMS 0.000057978 Search for a saddle point. Step number 3 out of a maximum of 128 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 --- -0.06734 0.00135 0.00169 0.00291 0.00329 Eigenvalues --- 0.00395 0.01105 0.01813 0.02933 0.03473 Eigenvalues --- 0.03562 0.03900 0.04112 0.04333 0.04349 Eigenvalues --- 0.04374 0.04454 0.04528 0.04608 0.05861 Eigenvalues --- 0.06086 0.06710 0.07797 0.08772 0.10273 Eigenvalues --- 0.11577 0.12019 0.12153 0.12375 0.13016 Eigenvalues --- 0.13975 0.14199 0.14419 0.14796 0.14840 Eigenvalues --- 0.15291 0.16412 0.18008 0.18584 0.21235 Eigenvalues --- 0.23210 0.23545 0.24659 0.27358 0.27769 Eigenvalues --- 0.29510 0.31269 0.32041 0.32138 0.32872 Eigenvalues --- 0.32973 0.33160 0.33174 0.33303 0.33364 Eigenvalues --- 0.33710 0.33762 0.33939 0.38777 0.48130 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 A19 1 -0.71623 0.63333 0.12143 0.08665 -0.08637 D52 D36 A23 D33 D39 1 -0.07942 0.06157 -0.06145 0.05439 0.05426 RFO step: Lambda0=5.890114521D-09 Lambda=-1.67559568D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01383537 RMS(Int)= 0.00006265 Iteration 2 RMS(Cart)= 0.00009703 RMS(Int)= 0.00001439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06088 0.00002 0.00000 0.00000 0.00000 2.06088 R2 2.05677 0.00001 0.00000 -0.00013 -0.00013 2.05664 R3 2.05904 0.00001 0.00000 0.00002 0.00002 2.05906 R4 2.87173 0.00001 0.00000 0.00020 0.00020 2.87193 R5 2.93850 -0.00001 0.00000 0.00123 0.00121 2.93971 R6 2.87369 0.00001 0.00000 -0.00026 -0.00026 2.87343 R7 2.72911 -0.00003 0.00000 -0.00071 -0.00071 2.72840 R8 2.06516 0.00001 0.00000 -0.00005 -0.00005 2.06511 R9 2.05806 0.00002 0.00000 0.00001 0.00001 2.05807 R10 2.86942 0.00001 0.00000 0.00012 0.00011 2.86952 R11 2.46560 0.00001 0.00000 -0.00172 -0.00171 2.46389 R12 2.83444 -0.00002 0.00000 -0.00001 -0.00001 2.83443 R13 2.60647 -0.00009 0.00000 0.00038 0.00038 2.60685 R14 2.37168 -0.00004 0.00000 -0.00040 -0.00038 2.37130 R15 2.06659 0.00001 0.00000 0.00003 0.00003 2.06663 R16 2.05648 0.00001 0.00000 0.00003 0.00003 2.05651 R17 2.05721 0.00001 0.00000 0.00001 0.00001 2.05722 R18 2.06044 0.00000 0.00000 0.00004 0.00004 2.06047 R19 2.05866 0.00001 0.00000 0.00004 0.00004 2.05870 R20 2.05860 0.00001 0.00000 -0.00001 -0.00001 2.05859 R21 2.62190 -0.00044 0.00000 -0.00145 -0.00144 2.62046 R22 1.82252 -0.00017 0.00000 -0.00042 -0.00042 1.82210 A1 1.89730 0.00000 0.00000 0.00015 0.00015 1.89744 A2 1.89708 0.00000 0.00000 -0.00002 -0.00002 1.89706 A3 1.91922 0.00000 0.00000 -0.00036 -0.00036 1.91886 A4 1.89984 -0.00001 0.00000 -0.00032 -0.00032 1.89952 A5 1.92277 0.00001 0.00000 0.00087 0.00088 1.92365 A6 1.92709 0.00000 0.00000 -0.00033 -0.00033 1.92676 A7 1.94554 -0.00001 0.00000 0.00021 0.00022 1.94576 A8 1.94466 -0.00001 0.00000 0.00000 -0.00002 1.94464 A9 1.91878 0.00000 0.00000 0.00028 0.00030 1.91908 A10 1.95634 0.00003 0.00000 -0.00052 -0.00051 1.95583 A11 1.88533 -0.00001 0.00000 0.00003 -0.00001 1.88532 A12 1.80719 0.00000 0.00000 0.00001 0.00002 1.80721 A13 1.91426 0.00000 0.00000 -0.00035 -0.00032 1.91394 A14 1.91558 -0.00005 0.00000 -0.00013 -0.00011 1.91546 A15 1.96833 0.00007 0.00000 0.00164 0.00155 1.96988 A16 1.88082 0.00001 0.00000 -0.00016 -0.00017 1.88064 A17 1.90128 0.00001 0.00000 -0.00233 -0.00230 1.89898 A18 1.88133 -0.00005 0.00000 0.00126 0.00129 1.88261 A19 1.67843 -0.00007 0.00000 0.00387 0.00384 1.68227 A20 2.04050 0.00004 0.00000 0.00077 0.00079 2.04129 A21 2.00513 0.00008 0.00000 -0.00138 -0.00139 2.00374 A22 1.94126 0.00008 0.00000 -0.00050 -0.00049 1.94077 A23 1.83465 -0.00005 0.00000 -0.00198 -0.00197 1.83268 A24 1.93560 -0.00009 0.00000 -0.00055 -0.00056 1.93504 A25 2.51930 -0.00004 0.00000 0.00248 0.00245 2.52174 A26 1.92482 -0.00002 0.00000 -0.00004 -0.00004 1.92478 A27 1.92422 0.00001 0.00000 -0.00003 -0.00003 1.92420 A28 1.93176 0.00002 0.00000 0.00010 0.00010 1.93186 A29 1.88739 0.00000 0.00000 -0.00011 -0.00011 1.88728 A30 1.89112 0.00000 0.00000 0.00003 0.00003 1.89115 A31 1.90358 -0.00001 0.00000 0.00005 0.00005 1.90363 A32 1.94356 0.00004 0.00000 -0.00069 -0.00069 1.94287 A33 1.91373 0.00001 0.00000 0.00024 0.00024 1.91397 A34 1.92637 -0.00002 0.00000 0.00020 0.00020 1.92657 A35 1.88608 -0.00002 0.00000 0.00023 0.00023 1.88631 A36 1.89882 0.00000 0.00000 -0.00011 -0.00011 1.89871 A37 1.89417 0.00000 0.00000 0.00015 0.00015 1.89431 A38 1.91207 0.00001 0.00000 -0.00006 -0.00010 1.91197 A39 1.70938 0.00017 0.00000 0.00060 0.00059 1.70997 A40 1.87931 0.00006 0.00000 0.00047 0.00047 1.87978 D1 -1.02055 -0.00002 0.00000 -0.00605 -0.00606 -1.02662 D2 1.17932 0.00000 0.00000 -0.00658 -0.00658 1.17274 D3 -3.11070 0.00000 0.00000 -0.00640 -0.00639 -3.11709 D4 1.07030 -0.00001 0.00000 -0.00554 -0.00556 1.06474 D5 -3.01301 0.00001 0.00000 -0.00608 -0.00608 -3.01909 D6 -1.01985 0.00001 0.00000 -0.00590 -0.00588 -1.02573 D7 -3.11386 -0.00002 0.00000 -0.00559 -0.00561 -3.11946 D8 -0.91399 0.00000 0.00000 -0.00612 -0.00612 -0.92011 D9 1.07918 0.00000 0.00000 -0.00594 -0.00593 1.07325 D10 1.92644 0.00001 0.00000 0.02340 0.02341 1.94984 D11 -0.13671 0.00003 0.00000 0.02388 0.02388 -0.11283 D12 -2.23448 0.00008 0.00000 0.02129 0.02130 -2.21318 D13 -0.26699 0.00001 0.00000 0.02365 0.02365 -0.24333 D14 -2.33013 0.00003 0.00000 0.02413 0.02412 -2.30601 D15 1.85528 0.00008 0.00000 0.02154 0.02154 1.87682 D16 -2.24692 0.00000 0.00000 0.02390 0.02390 -2.22302 D17 1.97312 0.00002 0.00000 0.02438 0.02437 1.99749 D18 -0.12466 0.00006 0.00000 0.02178 0.02179 -0.10287 D19 -3.10815 0.00000 0.00000 -0.00710 -0.00710 -3.11525 D20 -1.02164 0.00000 0.00000 -0.00709 -0.00709 -1.02873 D21 1.06413 -0.00001 0.00000 -0.00664 -0.00664 1.05749 D22 -0.91424 0.00000 0.00000 -0.00723 -0.00722 -0.92146 D23 1.17227 0.00000 0.00000 -0.00722 -0.00721 1.16506 D24 -3.02515 0.00000 0.00000 -0.00677 -0.00676 -3.03191 D25 1.11349 0.00000 0.00000 -0.00744 -0.00746 1.10603 D26 -3.08319 0.00000 0.00000 -0.00743 -0.00744 -3.09064 D27 -0.99742 -0.00001 0.00000 -0.00698 -0.00699 -1.00441 D28 1.18924 -0.00002 0.00000 -0.01193 -0.01191 1.17733 D29 -0.93718 0.00000 0.00000 -0.01237 -0.01235 -0.94953 D30 -3.01450 -0.00002 0.00000 -0.01179 -0.01178 -3.02628 D31 0.76496 -0.00013 0.00000 -0.01708 -0.01709 0.74787 D32 2.81739 -0.00006 0.00000 -0.01494 -0.01494 2.80245 D33 -1.15200 -0.00007 0.00000 -0.01649 -0.01650 -1.16850 D34 2.89456 -0.00007 0.00000 -0.01808 -0.01809 2.87647 D35 -1.33620 0.00000 0.00000 -0.01593 -0.01594 -1.35214 D36 0.97760 -0.00001 0.00000 -0.01749 -0.01750 0.96010 D37 -1.35238 -0.00008 0.00000 -0.01881 -0.01882 -1.37120 D38 0.70005 -0.00001 0.00000 -0.01667 -0.01667 0.68338 D39 3.01385 -0.00002 0.00000 -0.01823 -0.01822 2.99563 D40 -0.70264 0.00002 0.00000 -0.00186 -0.00185 -0.70448 D41 -2.83246 -0.00002 0.00000 -0.00459 -0.00458 -2.83704 D42 1.35475 0.00007 0.00000 -0.00246 -0.00246 1.35229 D43 1.13298 0.00003 0.00000 -0.00181 -0.00180 1.13118 D44 -3.06717 0.00002 0.00000 -0.00198 -0.00198 -3.06914 D45 -0.95950 0.00003 0.00000 -0.00188 -0.00187 -0.96137 D46 3.03626 0.00002 0.00000 0.00320 0.00319 3.03945 D47 -1.16389 0.00001 0.00000 0.00303 0.00302 -1.16087 D48 0.94378 0.00002 0.00000 0.00313 0.00312 0.94690 D49 -1.21181 -0.00004 0.00000 0.00010 0.00010 -1.21171 D50 0.87122 -0.00005 0.00000 -0.00008 -0.00007 0.87115 D51 2.97889 -0.00004 0.00000 0.00003 0.00003 2.97892 D52 0.93864 -0.00003 0.00000 -0.00226 -0.00228 0.93636 D53 -0.88276 0.00004 0.00000 -0.00516 -0.00514 -0.88790 D54 -2.98248 0.00002 0.00000 -0.00308 -0.00308 -2.98556 D55 -0.27026 0.00006 0.00000 0.01126 0.01127 -0.25899 D56 1.14075 -0.00003 0.00000 -0.00288 -0.00291 1.13783 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.055519 0.001800 NO RMS Displacement 0.013838 0.001200 NO Predicted change in Energy=-8.450425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.063308 -0.801055 0.968215 2 1 0 2.270891 -0.387564 1.955776 3 1 0 1.596058 -1.776501 1.089213 4 1 0 3.006245 -0.926182 0.436750 5 6 0 1.141586 0.131045 0.199262 6 6 0 -0.201557 0.352839 0.952093 7 1 0 -0.258736 1.385287 1.305665 8 1 0 -0.247306 -0.299446 1.823034 9 6 0 -1.416679 0.063136 0.088757 10 1 0 -0.952390 -1.027779 -0.453757 11 6 0 -2.711295 -0.193953 0.801233 12 1 0 -3.034065 0.703375 1.336593 13 1 0 -3.487987 -0.459907 0.086862 14 1 0 -2.599578 -1.001800 1.522360 15 6 0 1.832383 1.443702 -0.135113 16 1 0 1.161308 2.121442 -0.663510 17 1 0 2.153027 1.933597 0.783591 18 1 0 2.709314 1.263631 -0.755814 19 8 0 0.840148 -0.431894 -1.095655 20 8 0 0.068969 -1.573421 -0.937201 21 8 0 -1.599941 0.935532 -0.964009 22 1 0 -0.780659 0.958364 -1.471909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090570 0.000000 3 H 1.088328 1.770729 0.000000 4 H 1.089607 1.771524 1.771264 0.000000 5 C 1.519760 2.151657 2.153437 2.156637 0.000000 6 C 2.541917 2.769219 2.790038 3.491628 1.555628 7 H 3.207156 3.156685 3.672059 4.093654 2.181319 8 H 2.514212 2.523233 2.473495 3.591681 2.179674 9 C 3.691962 4.157772 3.669028 4.545559 2.561551 10 H 3.341832 4.074956 3.071796 4.058832 2.480734 11 C 4.815941 5.117874 4.597900 5.775748 3.913142 12 H 5.327496 5.451247 5.258234 6.320642 4.365449 13 H 5.631167 6.054978 5.346554 6.520344 4.668491 14 H 4.699987 4.928145 4.288490 5.710475 4.126771 15 C 2.511890 2.813831 3.453192 2.705796 1.520551 16 H 3.466572 3.793013 4.295929 3.728589 2.169434 17 H 2.742345 2.603017 3.764100 3.004432 2.147940 18 H 2.766321 3.204899 3.726375 2.511107 2.157010 19 O 2.427336 3.370494 2.674513 2.698993 1.443806 20 O 2.864358 3.824139 2.545505 3.306698 2.312414 21 O 4.490948 5.025840 4.667468 5.161884 3.084861 22 H 4.139796 4.782521 4.437073 4.640596 2.678114 6 7 8 9 10 6 C 0.000000 7 H 1.092809 0.000000 8 H 1.089085 1.762421 0.000000 9 C 1.518486 2.137704 2.122879 0.000000 10 H 2.108619 3.065878 2.492266 1.303834 0.000000 11 C 2.573038 2.960320 2.669541 1.499915 2.316034 12 H 2.879899 2.858043 3.001383 2.140779 3.245862 13 H 3.494253 3.913858 3.679953 2.136328 2.654053 14 H 2.812607 3.350326 2.473235 2.142092 2.572730 15 C 2.551257 2.540085 3.346343 3.537299 3.736939 16 H 2.755999 2.536947 3.745369 3.383570 3.798593 17 H 2.840995 2.527807 3.439261 4.089525 4.465915 18 H 3.495663 3.615773 4.223182 4.379304 4.330113 19 O 2.427803 3.205625 3.117506 2.596373 1.995070 20 O 2.711659 3.727169 3.056458 2.436813 1.254837 21 O 2.442633 2.674421 3.335026 1.379484 2.129383 22 H 2.564724 2.858249 3.566960 1.908307 2.238502 11 12 13 14 15 11 C 0.000000 12 H 1.093612 0.000000 13 H 1.088259 1.766663 0.000000 14 H 1.088633 1.769438 1.773012 0.000000 15 C 4.919722 5.137735 5.655028 5.326348 0.000000 16 H 4.743794 4.859268 5.370509 5.355085 1.090356 17 H 5.309276 5.359588 6.167279 5.634678 1.089416 18 H 5.825114 6.138278 6.487467 6.205368 1.089359 19 O 4.033304 4.713193 4.486857 4.360105 2.329170 20 O 3.557380 4.470208 3.865301 3.673872 3.585528 21 O 2.372113 2.720915 2.572217 3.306745 3.567373 22 H 3.197243 3.609785 3.430873 4.014519 2.974990 16 17 18 19 20 16 H 0.000000 17 H 1.764339 0.000000 18 H 1.772197 1.768637 0.000000 19 O 2.609486 3.294050 2.546386 0.000000 20 O 3.862658 4.427595 3.879844 1.386690 0.000000 21 O 3.020129 4.258521 4.326739 2.800217 3.013440 22 H 2.403642 3.826862 3.575737 2.168271 2.723549 21 22 21 O 0.000000 22 H 0.964213 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 2.068211 -0.834136 0.916205 2 1 0 2.273811 -0.474446 1.925014 3 1 0 1.609622 -1.818849 0.983251 4 1 0 3.011332 -0.921251 0.377524 5 6 0 1.137206 0.131225 0.201378 6 6 0 -0.206582 0.299039 0.966918 7 1 0 -0.272124 1.309672 1.377475 8 1 0 -0.245267 -0.401078 1.800252 9 6 0 -1.420551 0.047228 0.090180 10 1 0 -0.947716 -1.007709 -0.512745 11 6 0 -2.711734 -0.260412 0.788716 12 1 0 -3.041390 0.602879 1.373561 13 1 0 -3.487253 -0.492973 0.061534 14 1 0 -2.591856 -1.106132 1.463630 15 6 0 1.816069 1.466440 -0.060200 16 1 0 1.138294 2.166648 -0.549288 17 1 0 2.133951 1.907231 0.883983 18 1 0 2.693517 1.328858 -0.690960 19 8 0 0.838551 -0.361390 -1.122522 20 8 0 0.077542 -1.516659 -1.026975 21 8 0 -1.613068 0.975224 -0.912184 22 1 0 -0.794841 1.033441 -1.418960 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4307057 1.1783736 1.1371449 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 523.0774283415 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 523.0626554322 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.64D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000412 0.000082 0.001163 Ang= -0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 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) = -462.015374810 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, 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 0.000000618 -0.000000872 -0.000005769 2 1 -0.000000157 -0.000000633 0.000000257 3 1 0.000000258 -0.000002266 -0.000002031 4 1 0.000002818 0.000000138 -0.000000932 5 6 -0.000015475 -0.000006707 -0.000006376 6 6 -0.000014455 -0.000010151 0.000001126 7 1 -0.000002482 0.000000271 0.000005734 8 1 -0.000000166 0.000002718 0.000003484 9 6 0.000012540 -0.000000867 0.000000375 10 1 -0.000028292 0.000018513 0.000010186 11 6 0.000005693 0.000006208 0.000001666 12 1 -0.000003609 0.000000857 0.000002522 13 1 -0.000001176 0.000000034 -0.000001047 14 1 -0.000000898 -0.000001851 0.000001175 15 6 -0.000002666 -0.000008105 -0.000007453 16 1 0.000001381 0.000002665 -0.000000002 17 1 -0.000000033 -0.000000753 0.000001649 18 1 0.000001054 0.000002077 -0.000002087 19 8 -0.000057161 -0.000071417 0.000012328 20 8 0.000096182 0.000064962 -0.000015444 21 8 0.000003560 0.000005475 -0.000003495 22 1 0.000002466 -0.000000297 0.000004132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096182 RMS 0.000019351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098204 RMS 0.000010823 Search for a saddle point. Step number 4 out of a maximum of 128 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 --- -0.06754 0.00143 0.00170 0.00292 0.00330 Eigenvalues --- 0.00396 0.01105 0.01814 0.02932 0.03477 Eigenvalues --- 0.03562 0.03899 0.04110 0.04333 0.04349 Eigenvalues --- 0.04374 0.04454 0.04528 0.04607 0.05861 Eigenvalues --- 0.06087 0.06710 0.07803 0.08772 0.10275 Eigenvalues --- 0.11578 0.12019 0.12153 0.12375 0.13017 Eigenvalues --- 0.13979 0.14199 0.14419 0.14796 0.14844 Eigenvalues --- 0.15290 0.16416 0.18019 0.18589 0.21235 Eigenvalues --- 0.23210 0.23562 0.24662 0.27361 0.27779 Eigenvalues --- 0.29510 0.31273 0.32041 0.32138 0.32872 Eigenvalues --- 0.32973 0.33159 0.33174 0.33303 0.33364 Eigenvalues --- 0.33709 0.33762 0.33939 0.38788 0.48148 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 A19 1 -0.71628 0.63325 0.12074 0.08677 -0.08663 D52 D36 A23 D39 D33 1 -0.07911 0.06292 -0.06180 0.05548 0.05509 RFO step: Lambda0=1.997225060D-08 Lambda=-8.93277762D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063573 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06088 0.00000 0.00000 0.00000 0.00000 2.06088 R2 2.05664 0.00000 0.00000 0.00001 0.00001 2.05665 R3 2.05906 0.00000 0.00000 0.00001 0.00001 2.05907 R4 2.87193 0.00000 0.00000 0.00000 0.00000 2.87193 R5 2.93971 0.00001 0.00000 -0.00002 -0.00002 2.93969 R6 2.87343 0.00000 0.00000 0.00000 0.00000 2.87343 R7 2.72840 -0.00001 0.00000 0.00000 0.00000 2.72840 R8 2.06511 0.00000 0.00000 0.00002 0.00002 2.06513 R9 2.05807 0.00000 0.00000 0.00000 0.00000 2.05808 R10 2.86952 -0.00002 0.00000 -0.00007 -0.00007 2.86945 R11 2.46389 -0.00001 0.00000 0.00056 0.00056 2.46445 R12 2.83443 0.00000 0.00000 -0.00002 -0.00002 2.83441 R13 2.60685 0.00000 0.00000 -0.00003 -0.00003 2.60682 R14 2.37130 0.00003 0.00000 -0.00023 -0.00023 2.37107 R15 2.06663 0.00000 0.00000 0.00001 0.00001 2.06664 R16 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R17 2.05722 0.00000 0.00000 0.00001 0.00001 2.05723 R18 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R19 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R20 2.05859 0.00000 0.00000 0.00001 0.00001 2.05860 R21 2.62046 -0.00010 0.00000 -0.00033 -0.00033 2.62013 R22 1.82210 0.00000 0.00000 0.00001 0.00001 1.82211 A1 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A2 1.89706 0.00000 0.00000 -0.00001 -0.00001 1.89705 A3 1.91886 0.00000 0.00000 0.00002 0.00002 1.91888 A4 1.89952 0.00000 0.00000 0.00001 0.00001 1.89953 A5 1.92365 0.00000 0.00000 -0.00003 -0.00003 1.92362 A6 1.92676 0.00000 0.00000 0.00001 0.00001 1.92677 A7 1.94576 0.00000 0.00000 0.00003 0.00003 1.94578 A8 1.94464 0.00000 0.00000 -0.00001 -0.00001 1.94463 A9 1.91908 -0.00001 0.00000 -0.00005 -0.00005 1.91903 A10 1.95583 -0.00001 0.00000 0.00005 0.00005 1.95588 A11 1.88532 0.00001 0.00000 0.00000 0.00000 1.88532 A12 1.80721 0.00000 0.00000 -0.00002 -0.00002 1.80718 A13 1.91394 0.00001 0.00000 0.00000 0.00000 1.91394 A14 1.91546 0.00000 0.00000 0.00005 0.00005 1.91552 A15 1.96988 -0.00002 0.00000 -0.00009 -0.00009 1.96978 A16 1.88064 -0.00001 0.00000 -0.00005 -0.00005 1.88059 A17 1.89898 0.00000 0.00000 0.00007 0.00007 1.89906 A18 1.88261 0.00001 0.00000 0.00002 0.00002 1.88263 A19 1.68227 0.00000 0.00000 -0.00021 -0.00021 1.68206 A20 2.04129 0.00000 0.00000 0.00003 0.00003 2.04132 A21 2.00374 0.00000 0.00000 0.00004 0.00004 2.00379 A22 1.94077 0.00000 0.00000 0.00014 0.00014 1.94091 A23 1.83268 0.00000 0.00000 -0.00007 -0.00007 1.83260 A24 1.93504 0.00000 0.00000 0.00003 0.00003 1.93507 A25 2.52174 -0.00001 0.00000 -0.00021 -0.00021 2.52154 A26 1.92478 0.00000 0.00000 0.00003 0.00003 1.92481 A27 1.92420 0.00000 0.00000 0.00000 0.00000 1.92419 A28 1.93186 0.00000 0.00000 0.00002 0.00002 1.93188 A29 1.88728 0.00000 0.00000 -0.00002 -0.00002 1.88726 A30 1.89115 0.00000 0.00000 -0.00001 -0.00001 1.89114 A31 1.90363 0.00000 0.00000 -0.00001 -0.00001 1.90361 A32 1.94287 0.00000 0.00000 0.00007 0.00007 1.94295 A33 1.91397 0.00000 0.00000 -0.00001 -0.00001 1.91396 A34 1.92657 0.00000 0.00000 -0.00001 -0.00001 1.92656 A35 1.88631 0.00000 0.00000 -0.00003 -0.00003 1.88628 A36 1.89871 0.00000 0.00000 -0.00001 -0.00001 1.89870 A37 1.89431 0.00000 0.00000 -0.00001 -0.00001 1.89430 A38 1.91197 0.00000 0.00000 -0.00001 -0.00001 1.91196 A39 1.70997 0.00000 0.00000 0.00003 0.00003 1.71000 A40 1.87978 -0.00001 0.00000 -0.00004 -0.00004 1.87974 D1 -1.02662 0.00000 0.00000 0.00043 0.00043 -1.02619 D2 1.17274 0.00000 0.00000 0.00050 0.00050 1.17324 D3 -3.11709 0.00000 0.00000 0.00044 0.00044 -3.11665 D4 1.06474 0.00000 0.00000 0.00042 0.00042 1.06516 D5 -3.01909 0.00000 0.00000 0.00049 0.00049 -3.01859 D6 -1.02573 0.00000 0.00000 0.00043 0.00043 -1.02530 D7 -3.11946 0.00000 0.00000 0.00042 0.00042 -3.11904 D8 -0.92011 0.00000 0.00000 0.00050 0.00050 -0.91961 D9 1.07325 0.00000 0.00000 0.00044 0.00044 1.07369 D10 1.94984 0.00000 0.00000 -0.00091 -0.00091 1.94893 D11 -0.11283 0.00000 0.00000 -0.00089 -0.00089 -0.11372 D12 -2.21318 -0.00001 0.00000 -0.00088 -0.00088 -2.21407 D13 -0.24333 0.00000 0.00000 -0.00096 -0.00096 -0.24429 D14 -2.30601 0.00000 0.00000 -0.00093 -0.00093 -2.30694 D15 1.87682 -0.00001 0.00000 -0.00093 -0.00093 1.87589 D16 -2.22302 0.00000 0.00000 -0.00096 -0.00096 -2.22398 D17 1.99749 0.00000 0.00000 -0.00093 -0.00093 1.99656 D18 -0.10287 -0.00001 0.00000 -0.00093 -0.00093 -0.10379 D19 -3.11525 0.00000 0.00000 0.00039 0.00039 -3.11486 D20 -1.02873 0.00000 0.00000 0.00039 0.00039 -1.02834 D21 1.05749 0.00000 0.00000 0.00037 0.00037 1.05786 D22 -0.92146 0.00000 0.00000 0.00045 0.00045 -0.92101 D23 1.16506 0.00000 0.00000 0.00046 0.00046 1.16551 D24 -3.03191 0.00000 0.00000 0.00043 0.00043 -3.03147 D25 1.10603 0.00001 0.00000 0.00046 0.00046 1.10649 D26 -3.09064 0.00001 0.00000 0.00047 0.00047 -3.09017 D27 -1.00441 0.00001 0.00000 0.00044 0.00044 -1.00397 D28 1.17733 -0.00001 0.00000 0.00037 0.00038 1.17770 D29 -0.94953 -0.00001 0.00000 0.00037 0.00037 -0.94916 D30 -3.02628 -0.00001 0.00000 0.00033 0.00033 -3.02595 D31 0.74787 0.00000 0.00000 0.00067 0.00067 0.74854 D32 2.80245 0.00000 0.00000 0.00072 0.00072 2.80316 D33 -1.16850 0.00000 0.00000 0.00085 0.00085 -1.16764 D34 2.87647 0.00000 0.00000 0.00066 0.00066 2.87713 D35 -1.35214 0.00000 0.00000 0.00071 0.00071 -1.35143 D36 0.96010 0.00000 0.00000 0.00084 0.00084 0.96095 D37 -1.37120 0.00000 0.00000 0.00065 0.00065 -1.37054 D38 0.68338 0.00000 0.00000 0.00070 0.00070 0.68408 D39 2.99563 0.00000 0.00000 0.00083 0.00083 2.99646 D40 -0.70448 0.00000 0.00000 0.00015 0.00015 -0.70434 D41 -2.83704 0.00000 0.00000 0.00017 0.00017 -2.83687 D42 1.35229 -0.00001 0.00000 0.00010 0.00010 1.35239 D43 1.13118 0.00000 0.00000 0.00023 0.00023 1.13141 D44 -3.06914 0.00000 0.00000 0.00022 0.00022 -3.06893 D45 -0.96137 0.00000 0.00000 0.00021 0.00021 -0.96116 D46 3.03945 0.00000 0.00000 0.00008 0.00008 3.03953 D47 -1.16087 0.00000 0.00000 0.00006 0.00006 -1.16081 D48 0.94690 0.00000 0.00000 0.00006 0.00006 0.94696 D49 -1.21171 0.00000 0.00000 0.00009 0.00009 -1.21162 D50 0.87115 0.00000 0.00000 0.00008 0.00008 0.87123 D51 2.97892 0.00000 0.00000 0.00008 0.00008 2.97900 D52 0.93636 0.00000 0.00000 -0.00005 -0.00005 0.93632 D53 -0.88790 0.00000 0.00000 0.00022 0.00022 -0.88768 D54 -2.98556 0.00000 0.00000 0.00008 0.00008 -2.98548 D55 -0.25899 -0.00002 0.00000 -0.00064 -0.00064 -0.25963 D56 1.13783 0.00001 0.00000 0.00029 0.00029 1.13812 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002225 0.001800 NO RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-3.467784D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.063731 -0.800861 0.968188 2 1 0 2.271021 -0.387457 1.955851 3 1 0 1.597005 -1.776591 1.088955 4 1 0 3.006782 -0.925355 0.436768 5 6 0 1.141524 0.130858 0.199358 6 6 0 -0.201554 0.352239 0.952402 7 1 0 -0.258617 1.384449 1.306719 8 1 0 -0.247367 -0.300624 1.822909 9 6 0 -1.416627 0.063206 0.088839 10 1 0 -0.952385 -1.028051 -0.453745 11 6 0 -2.711499 -0.193374 0.801005 12 1 0 -3.034114 0.704097 1.336232 13 1 0 -3.488113 -0.459097 0.086456 14 1 0 -2.600271 -1.001220 1.522215 15 6 0 1.831832 1.443698 -0.135321 16 1 0 1.160356 2.121378 -0.663288 17 1 0 2.152894 1.933594 0.783239 18 1 0 2.708459 1.263854 -0.756521 19 8 0 0.840057 -0.432333 -1.095442 20 8 0 0.069020 -1.573711 -0.936750 21 8 0 -1.599253 0.935669 -0.963962 22 1 0 -0.779834 0.958079 -1.471671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090573 0.000000 3 H 1.088332 1.770734 0.000000 4 H 1.089611 1.771523 1.771277 0.000000 5 C 1.519759 2.151669 2.153418 2.156649 0.000000 6 C 2.541930 2.769059 2.790229 3.491640 1.555618 7 H 3.206788 3.155962 3.671911 4.093268 2.181315 8 H 2.514351 2.523389 2.473636 3.591819 2.179706 9 C 3.692257 4.157833 3.669749 4.545861 2.561431 10 H 3.342225 4.075151 3.072398 4.059380 2.480740 11 C 4.816619 5.118285 4.599206 5.776436 3.913170 12 H 5.328075 5.451593 5.259489 6.321121 4.365437 13 H 5.631805 6.055360 5.347824 6.521026 4.668440 14 H 4.701064 4.928917 4.290226 5.711654 4.127055 15 C 2.511882 2.814074 3.453151 2.705588 1.520553 16 H 3.466595 3.793115 4.295949 3.728538 2.169488 17 H 2.742153 2.603123 3.764033 3.003791 2.147939 18 H 2.766468 3.205487 3.726314 2.511089 2.157004 19 O 2.427295 3.370469 2.674246 2.699154 1.443805 20 O 2.864430 3.824022 2.545463 3.307168 2.312263 21 O 4.490679 5.025435 4.667644 5.161494 3.084299 22 H 4.139160 4.781850 4.436732 4.639819 2.677358 6 7 8 9 10 6 C 0.000000 7 H 1.092819 0.000000 8 H 1.089087 1.762399 0.000000 9 C 1.518448 2.137733 2.122861 0.000000 10 H 2.108601 3.066057 2.491857 1.304131 0.000000 11 C 2.573022 2.960051 2.669782 1.499903 2.316369 12 H 2.880022 2.857819 3.002045 2.140793 3.246220 13 H 3.494224 3.913738 3.680056 2.136319 2.654325 14 H 2.812540 3.349806 2.473339 2.142097 2.573065 15 C 2.551290 2.540269 3.346698 3.536734 3.736683 16 H 2.755922 2.537218 3.745524 3.382692 3.798221 17 H 2.841254 2.528038 3.440043 4.089257 4.465896 18 H 3.495660 3.615944 4.223501 4.378644 4.329698 19 O 2.427792 3.205958 3.117148 2.596287 1.994870 20 O 2.711345 3.727092 3.055580 2.436899 1.254715 21 O 2.442623 2.674828 3.335067 1.379470 2.129544 22 H 2.564679 2.858830 3.566806 1.908270 2.238450 11 12 13 14 15 11 C 0.000000 12 H 1.093619 0.000000 13 H 1.088264 1.766657 0.000000 14 H 1.088637 1.769440 1.773010 0.000000 15 C 4.919204 5.137110 5.654346 5.326216 0.000000 16 H 4.742731 4.858018 5.369285 5.354377 1.090358 17 H 5.309108 5.359339 6.166963 5.634873 1.089418 18 H 5.824548 6.137597 6.486654 6.205305 1.089362 19 O 4.033258 4.713143 4.486720 4.360231 2.329150 20 O 3.557585 4.470380 3.865554 3.674149 3.585324 21 O 2.372118 2.720909 2.572264 3.306759 3.566102 22 H 3.197223 3.609793 3.430878 4.014498 2.973626 16 17 18 19 20 16 H 0.000000 17 H 1.764323 0.000000 18 H 1.772192 1.768635 0.000000 19 O 2.609749 3.294024 2.546143 0.000000 20 O 3.862573 4.427424 3.879548 1.386515 0.000000 21 O 3.018568 4.257602 4.325174 2.799814 3.013448 22 H 2.402308 3.825852 3.573951 2.167681 2.723353 21 22 21 O 0.000000 22 H 0.964219 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 2.068714 -0.833552 0.916147 2 1 0 2.273946 -0.473934 1.925059 3 1 0 1.610810 -1.818606 0.982931 4 1 0 3.011966 -0.919879 0.377561 5 6 0 1.137083 0.131273 0.201416 6 6 0 -0.206677 0.298437 0.967126 7 1 0 -0.272271 1.308777 1.378422 8 1 0 -0.245322 -0.402247 1.799987 9 6 0 -1.420548 0.047117 0.090177 10 1 0 -0.947576 -1.008073 -0.512839 11 6 0 -2.711953 -0.260215 0.788409 12 1 0 -3.041606 0.603169 1.373131 13 1 0 -3.487347 -0.492654 0.061047 14 1 0 -2.592436 -1.105929 1.463400 15 6 0 1.815240 1.466795 -0.060431 16 1 0 1.136959 2.166810 -0.549097 17 1 0 2.133453 1.907643 0.883617 18 1 0 2.692414 1.329613 -0.691665 19 8 0 0.838502 -0.361638 -1.122390 20 8 0 0.077821 -1.516894 -1.026621 21 8 0 -1.612566 0.975168 -0.912215 22 1 0 -0.794198 1.033091 -1.418808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4308423 1.1784868 1.1371993 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 523.0919855661 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 523.0772124039 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.64D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 0.000015 -0.000062 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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) = -462.015374834 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, 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 0.000000238 -0.000000031 -0.000000413 2 1 0.000000164 -0.000001077 -0.000000727 3 1 -0.000000174 -0.000000232 -0.000001100 4 1 -0.000000426 -0.000000234 -0.000000828 5 6 0.000000811 0.000000506 -0.000001262 6 6 0.000000865 -0.000000303 0.000001062 7 1 0.000000478 -0.000000763 0.000000382 8 1 -0.000000376 -0.000000802 -0.000000591 9 6 0.000004828 -0.000008137 -0.000008598 10 1 -0.000006472 0.000009606 0.000008468 11 6 -0.000000061 -0.000001422 -0.000000125 12 1 0.000000802 -0.000000373 0.000000476 13 1 0.000000176 0.000000490 0.000000428 14 1 0.000000141 -0.000000137 -0.000000393 15 6 0.000000208 0.000000155 0.000000810 16 1 -0.000000181 0.000000116 0.000000691 17 1 -0.000000081 -0.000000379 0.000000414 18 1 -0.000000282 0.000000270 0.000000390 19 8 0.000014575 0.000020912 -0.000002996 20 8 -0.000014510 -0.000021361 0.000000828 21 8 -0.000000052 0.000001204 0.000001830 22 1 -0.000000673 0.000001990 0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021361 RMS 0.000005109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023542 RMS 0.000002574 Search for a saddle point. Step number 5 out of a maximum of 128 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 --- -0.06742 0.00039 0.00169 0.00288 0.00329 Eigenvalues --- 0.00395 0.01104 0.01832 0.02933 0.03481 Eigenvalues --- 0.03564 0.03897 0.04107 0.04333 0.04349 Eigenvalues --- 0.04374 0.04454 0.04528 0.04607 0.05863 Eigenvalues --- 0.06090 0.06710 0.07806 0.08772 0.10282 Eigenvalues --- 0.11578 0.12020 0.12154 0.12376 0.13024 Eigenvalues --- 0.13979 0.14203 0.14419 0.14797 0.14844 Eigenvalues --- 0.15295 0.16417 0.18020 0.18592 0.21240 Eigenvalues --- 0.23226 0.23603 0.24664 0.27367 0.27820 Eigenvalues --- 0.29510 0.31275 0.32041 0.32139 0.32872 Eigenvalues --- 0.32973 0.33159 0.33174 0.33303 0.33364 Eigenvalues --- 0.33710 0.33762 0.33939 0.38792 0.48154 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 A19 1 -0.71735 0.63115 0.12383 0.08861 -0.08608 D52 A23 D36 D31 D37 1 -0.07929 -0.06141 0.05932 -0.05645 -0.05572 RFO step: Lambda0=5.447227946D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030595 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06088 0.00000 0.00000 0.00000 0.00000 2.06088 R2 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 R3 2.05907 0.00000 0.00000 0.00000 0.00000 2.05906 R4 2.87193 0.00000 0.00000 0.00000 0.00000 2.87192 R5 2.93969 0.00000 0.00000 -0.00003 -0.00003 2.93966 R6 2.87343 0.00000 0.00000 0.00001 0.00001 2.87344 R7 2.72840 0.00000 0.00000 -0.00001 -0.00001 2.72839 R8 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R9 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R10 2.86945 0.00000 0.00000 -0.00001 -0.00001 2.86944 R11 2.46445 -0.00001 0.00000 0.00000 0.00000 2.46445 R12 2.83441 0.00000 0.00000 -0.00001 -0.00001 2.83440 R13 2.60682 0.00000 0.00000 -0.00003 -0.00003 2.60679 R14 2.37107 0.00000 0.00000 -0.00012 -0.00012 2.37094 R15 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 R16 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R17 2.05723 0.00000 0.00000 0.00000 0.00000 2.05722 R18 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R19 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R20 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 R21 2.62013 0.00002 0.00000 0.00017 0.00017 2.62031 R22 1.82211 0.00000 0.00000 -0.00001 -0.00001 1.82210 A1 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A2 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A3 1.91888 0.00000 0.00000 0.00002 0.00002 1.91889 A4 1.89953 0.00000 0.00000 0.00001 0.00001 1.89954 A5 1.92362 0.00000 0.00000 -0.00003 -0.00003 1.92359 A6 1.92677 0.00000 0.00000 0.00001 0.00001 1.92679 A7 1.94578 0.00000 0.00000 -0.00002 -0.00002 1.94576 A8 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A9 1.91903 0.00000 0.00000 0.00000 0.00000 1.91904 A10 1.95588 0.00000 0.00000 0.00001 0.00001 1.95588 A11 1.88532 0.00000 0.00000 0.00002 0.00002 1.88533 A12 1.80718 0.00000 0.00000 0.00000 0.00000 1.80718 A13 1.91394 0.00000 0.00000 0.00001 0.00001 1.91395 A14 1.91552 0.00000 0.00000 -0.00001 -0.00001 1.91551 A15 1.96978 0.00000 0.00000 -0.00002 -0.00002 1.96977 A16 1.88059 0.00000 0.00000 0.00000 0.00000 1.88059 A17 1.89906 0.00000 0.00000 0.00007 0.00007 1.89913 A18 1.88263 0.00000 0.00000 -0.00006 -0.00006 1.88257 A19 1.68206 0.00000 0.00000 -0.00011 -0.00011 1.68195 A20 2.04132 0.00000 0.00000 0.00001 0.00001 2.04133 A21 2.00379 0.00000 0.00000 0.00006 0.00006 2.00385 A22 1.94091 0.00000 0.00000 -0.00005 -0.00005 1.94085 A23 1.83260 0.00000 0.00000 0.00007 0.00007 1.83268 A24 1.93507 0.00000 0.00000 0.00001 0.00001 1.93508 A25 2.52154 0.00000 0.00000 0.00007 0.00007 2.52160 A26 1.92481 0.00000 0.00000 -0.00001 -0.00001 1.92480 A27 1.92419 0.00000 0.00000 0.00000 0.00000 1.92420 A28 1.93188 0.00000 0.00000 0.00000 0.00000 1.93188 A29 1.88726 0.00000 0.00000 0.00000 0.00000 1.88726 A30 1.89114 0.00000 0.00000 0.00000 0.00000 1.89114 A31 1.90361 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.94295 0.00000 0.00000 0.00002 0.00002 1.94297 A33 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A34 1.92656 0.00000 0.00000 -0.00001 -0.00001 1.92654 A35 1.88628 0.00000 0.00000 -0.00001 -0.00001 1.88627 A36 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A37 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A38 1.91196 0.00000 0.00000 -0.00001 -0.00001 1.91195 A39 1.71000 0.00000 0.00000 -0.00004 -0.00004 1.70996 A40 1.87974 0.00000 0.00000 0.00002 0.00002 1.87976 D1 -1.02619 0.00000 0.00000 0.00028 0.00028 -1.02591 D2 1.17324 0.00000 0.00000 0.00027 0.00027 1.17352 D3 -3.11665 0.00000 0.00000 0.00027 0.00027 -3.11637 D4 1.06516 0.00000 0.00000 0.00027 0.00027 1.06543 D5 -3.01859 0.00000 0.00000 0.00026 0.00026 -3.01833 D6 -1.02530 0.00000 0.00000 0.00026 0.00026 -1.02504 D7 -3.11904 0.00000 0.00000 0.00026 0.00026 -3.11878 D8 -0.91961 0.00000 0.00000 0.00026 0.00026 -0.91935 D9 1.07369 0.00000 0.00000 0.00025 0.00025 1.07394 D10 1.94893 0.00000 0.00000 -0.00059 -0.00059 1.94834 D11 -0.11372 0.00000 0.00000 -0.00060 -0.00060 -0.11431 D12 -2.21407 0.00000 0.00000 -0.00050 -0.00050 -2.21457 D13 -0.24429 0.00000 0.00000 -0.00058 -0.00058 -0.24487 D14 -2.30694 0.00000 0.00000 -0.00059 -0.00059 -2.30753 D15 1.87589 0.00000 0.00000 -0.00049 -0.00049 1.87540 D16 -2.22398 0.00000 0.00000 -0.00059 -0.00059 -2.22457 D17 1.99656 0.00000 0.00000 -0.00059 -0.00059 1.99596 D18 -0.10379 0.00000 0.00000 -0.00050 -0.00050 -0.10429 D19 -3.11486 0.00000 0.00000 0.00028 0.00028 -3.11458 D20 -1.02834 0.00000 0.00000 0.00028 0.00028 -1.02806 D21 1.05786 0.00000 0.00000 0.00027 0.00027 1.05813 D22 -0.92101 0.00000 0.00000 0.00026 0.00026 -0.92075 D23 1.16551 0.00000 0.00000 0.00026 0.00026 1.16578 D24 -3.03147 0.00000 0.00000 0.00025 0.00025 -3.03123 D25 1.10649 0.00000 0.00000 0.00028 0.00028 1.10677 D26 -3.09017 0.00000 0.00000 0.00028 0.00028 -3.08989 D27 -1.00397 0.00000 0.00000 0.00027 0.00027 -1.00370 D28 1.17770 0.00000 0.00000 0.00035 0.00035 1.17805 D29 -0.94916 0.00000 0.00000 0.00036 0.00036 -0.94880 D30 -3.02595 0.00000 0.00000 0.00034 0.00034 -3.02561 D31 0.74854 0.00000 0.00000 0.00034 0.00034 0.74888 D32 2.80316 0.00000 0.00000 0.00021 0.00021 2.80338 D33 -1.16764 0.00000 0.00000 0.00030 0.00030 -1.16734 D34 2.87713 0.00000 0.00000 0.00040 0.00040 2.87753 D35 -1.35143 0.00000 0.00000 0.00027 0.00027 -1.35116 D36 0.96095 0.00000 0.00000 0.00036 0.00036 0.96130 D37 -1.37054 0.00000 0.00000 0.00041 0.00041 -1.37014 D38 0.68408 0.00000 0.00000 0.00028 0.00028 0.68436 D39 2.99646 0.00000 0.00000 0.00036 0.00036 2.99682 D40 -0.70434 0.00000 0.00000 0.00011 0.00011 -0.70423 D41 -2.83687 0.00000 0.00000 0.00018 0.00018 -2.83669 D42 1.35239 0.00000 0.00000 0.00016 0.00016 1.35255 D43 1.13141 0.00000 0.00000 0.00015 0.00015 1.13156 D44 -3.06893 0.00000 0.00000 0.00015 0.00015 -3.06878 D45 -0.96116 0.00000 0.00000 0.00015 0.00015 -0.96101 D46 3.03953 0.00000 0.00000 -0.00003 -0.00003 3.03951 D47 -1.16081 0.00000 0.00000 -0.00003 -0.00003 -1.16084 D48 0.94696 0.00000 0.00000 -0.00002 -0.00002 0.94694 D49 -1.21162 0.00000 0.00000 0.00004 0.00004 -1.21158 D50 0.87123 0.00000 0.00000 0.00004 0.00004 0.87126 D51 2.97900 0.00000 0.00000 0.00004 0.00004 2.97904 D52 0.93632 0.00000 0.00000 -0.00004 -0.00004 0.93628 D53 -0.88768 0.00000 0.00000 0.00003 0.00003 -0.88765 D54 -2.98548 0.00000 0.00000 0.00004 0.00004 -2.98544 D55 -0.25963 0.00000 0.00000 -0.00029 -0.00029 -0.25992 D56 1.13812 0.00000 0.00000 0.00001 0.00001 1.13814 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001200 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-3.021771D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5198 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5556 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5206 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4438 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0928 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5184 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3041 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4999 -DE/DX = 0.0 ! ! R13 R(9,21) 1.3795 -DE/DX = 0.0 ! ! R14 R(10,20) 1.2547 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0936 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0886 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0904 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0894 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3865 -DE/DX = 0.0 ! ! R22 R(21,22) 0.9642 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7155 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.693 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.9436 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8352 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.2153 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.396 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.4851 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.4191 -DE/DX = 0.0 ! ! A9 A(1,5,19) 109.9524 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.0636 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.0207 -DE/DX = 0.0 ! ! A12 A(15,5,19) 103.5441 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.6608 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.7511 -DE/DX = 0.0 ! ! A15 A(5,6,9) 112.8603 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.75 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.8079 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.8668 -DE/DX = 0.0 ! ! A19 A(6,9,10) 96.375 -DE/DX = 0.0 ! ! A20 A(6,9,11) 116.9591 -DE/DX = 0.0 ! ! A21 A(6,9,21) 114.8087 -DE/DX = 0.0 ! ! A22 A(10,9,11) 111.2059 -DE/DX = 0.0 ! ! A23 A(10,9,21) 105.0004 -DE/DX = 0.0 ! ! A24 A(11,9,21) 110.8713 -DE/DX = 0.0 ! ! A25 A(9,10,20) 144.4733 -DE/DX = 0.0 ! ! A26 A(9,11,12) 110.2835 -DE/DX = 0.0 ! ! A27 A(9,11,13) 110.2482 -DE/DX = 0.0 ! ! A28 A(9,11,14) 110.6887 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.1318 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.3541 -DE/DX = 0.0 ! ! A31 A(13,11,14) 109.0691 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.3226 -DE/DX = 0.0 ! ! A33 A(5,15,17) 109.6618 -DE/DX = 0.0 ! ! A34 A(5,15,18) 110.3835 -DE/DX = 0.0 ! ! A35 A(16,15,17) 108.0758 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.7874 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.5354 -DE/DX = 0.0 ! ! A38 A(5,19,20) 109.547 -DE/DX = 0.0 ! ! A39 A(10,20,19) 97.9757 -DE/DX = 0.0 ! ! A40 A(9,21,22) 107.701 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.7963 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 67.2219 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -178.5706 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 61.0292 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -172.9526 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -58.7451 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -178.7079 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -52.6898 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 61.5177 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 111.6655 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -6.5155 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -126.8568 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -13.9969 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -132.1779 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 107.4809 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -127.4247 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 114.3943 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -5.9469 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -178.4683 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -58.9195 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 60.6108 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -52.7698 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 66.779 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -173.6907 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 63.3975 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -177.0538 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -57.5234 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 67.4773 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -54.3829 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -173.3744 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 42.8882 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 160.6095 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -66.901 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 164.8473 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -77.4313 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 55.0581 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -78.5264 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 39.1949 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 171.6844 -DE/DX = 0.0 ! ! D40 D(6,9,10,20) -40.3556 -DE/DX = 0.0 ! ! D41 D(11,9,10,20) -162.5407 -DE/DX = 0.0 ! ! D42 D(21,9,10,20) 77.4862 -DE/DX = 0.0 ! ! D43 D(6,9,11,12) 64.8251 -DE/DX = 0.0 ! ! D44 D(6,9,11,13) -175.8366 -DE/DX = 0.0 ! ! D45 D(6,9,11,14) -55.0703 -DE/DX = 0.0 ! ! D46 D(10,9,11,12) 174.1524 -DE/DX = 0.0 ! ! D47 D(10,9,11,13) -66.5094 -DE/DX = 0.0 ! ! D48 D(10,9,11,14) 54.257 -DE/DX = 0.0 ! ! D49 D(21,9,11,12) -69.4205 -DE/DX = 0.0 ! ! D50 D(21,9,11,13) 49.9177 -DE/DX = 0.0 ! ! D51 D(21,9,11,14) 170.6841 -DE/DX = 0.0 ! ! D52 D(6,9,21,22) 53.647 -DE/DX = 0.0 ! ! D53 D(10,9,21,22) -50.8603 -DE/DX = 0.0 ! ! D54 D(11,9,21,22) -171.0555 -DE/DX = 0.0 ! ! D55 D(9,10,20,19) -14.8758 -DE/DX = 0.0 ! ! D56 D(5,19,20,10) 65.2096 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.063731 -0.800861 0.968188 2 1 0 2.271021 -0.387457 1.955851 3 1 0 1.597005 -1.776591 1.088955 4 1 0 3.006782 -0.925355 0.436768 5 6 0 1.141524 0.130858 0.199358 6 6 0 -0.201554 0.352239 0.952402 7 1 0 -0.258617 1.384449 1.306719 8 1 0 -0.247367 -0.300624 1.822909 9 6 0 -1.416627 0.063206 0.088839 10 1 0 -0.952385 -1.028051 -0.453745 11 6 0 -2.711499 -0.193374 0.801005 12 1 0 -3.034114 0.704097 1.336232 13 1 0 -3.488113 -0.459097 0.086456 14 1 0 -2.600271 -1.001220 1.522215 15 6 0 1.831832 1.443698 -0.135321 16 1 0 1.160356 2.121378 -0.663288 17 1 0 2.152894 1.933594 0.783239 18 1 0 2.708459 1.263854 -0.756521 19 8 0 0.840057 -0.432333 -1.095442 20 8 0 0.069020 -1.573711 -0.936750 21 8 0 -1.599253 0.935669 -0.963962 22 1 0 -0.779834 0.958079 -1.471671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090573 0.000000 3 H 1.088332 1.770734 0.000000 4 H 1.089611 1.771523 1.771277 0.000000 5 C 1.519759 2.151669 2.153418 2.156649 0.000000 6 C 2.541930 2.769059 2.790229 3.491640 1.555618 7 H 3.206788 3.155962 3.671911 4.093268 2.181315 8 H 2.514351 2.523389 2.473636 3.591819 2.179706 9 C 3.692257 4.157833 3.669749 4.545861 2.561431 10 H 3.342225 4.075151 3.072398 4.059380 2.480740 11 C 4.816619 5.118285 4.599206 5.776436 3.913170 12 H 5.328075 5.451593 5.259489 6.321121 4.365437 13 H 5.631805 6.055360 5.347824 6.521026 4.668440 14 H 4.701064 4.928917 4.290226 5.711654 4.127055 15 C 2.511882 2.814074 3.453151 2.705588 1.520553 16 H 3.466595 3.793115 4.295949 3.728538 2.169488 17 H 2.742153 2.603123 3.764033 3.003791 2.147939 18 H 2.766468 3.205487 3.726314 2.511089 2.157004 19 O 2.427295 3.370469 2.674246 2.699154 1.443805 20 O 2.864430 3.824022 2.545463 3.307168 2.312263 21 O 4.490679 5.025435 4.667644 5.161494 3.084299 22 H 4.139160 4.781850 4.436732 4.639819 2.677358 6 7 8 9 10 6 C 0.000000 7 H 1.092819 0.000000 8 H 1.089087 1.762399 0.000000 9 C 1.518448 2.137733 2.122861 0.000000 10 H 2.108601 3.066057 2.491857 1.304131 0.000000 11 C 2.573022 2.960051 2.669782 1.499903 2.316369 12 H 2.880022 2.857819 3.002045 2.140793 3.246220 13 H 3.494224 3.913738 3.680056 2.136319 2.654325 14 H 2.812540 3.349806 2.473339 2.142097 2.573065 15 C 2.551290 2.540269 3.346698 3.536734 3.736683 16 H 2.755922 2.537218 3.745524 3.382692 3.798221 17 H 2.841254 2.528038 3.440043 4.089257 4.465896 18 H 3.495660 3.615944 4.223501 4.378644 4.329698 19 O 2.427792 3.205958 3.117148 2.596287 1.994870 20 O 2.711345 3.727092 3.055580 2.436899 1.254715 21 O 2.442623 2.674828 3.335067 1.379470 2.129544 22 H 2.564679 2.858830 3.566806 1.908270 2.238450 11 12 13 14 15 11 C 0.000000 12 H 1.093619 0.000000 13 H 1.088264 1.766657 0.000000 14 H 1.088637 1.769440 1.773010 0.000000 15 C 4.919204 5.137110 5.654346 5.326216 0.000000 16 H 4.742731 4.858018 5.369285 5.354377 1.090358 17 H 5.309108 5.359339 6.166963 5.634873 1.089418 18 H 5.824548 6.137597 6.486654 6.205305 1.089362 19 O 4.033258 4.713143 4.486720 4.360231 2.329150 20 O 3.557585 4.470380 3.865554 3.674149 3.585324 21 O 2.372118 2.720909 2.572264 3.306759 3.566102 22 H 3.197223 3.609793 3.430878 4.014498 2.973626 16 17 18 19 20 16 H 0.000000 17 H 1.764323 0.000000 18 H 1.772192 1.768635 0.000000 19 O 2.609749 3.294024 2.546143 0.000000 20 O 3.862573 4.427424 3.879548 1.386515 0.000000 21 O 3.018568 4.257602 4.325174 2.799814 3.013448 22 H 2.402308 3.825852 3.573951 2.167681 2.723353 21 22 21 O 0.000000 22 H 0.964219 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 2.068714 -0.833552 0.916147 2 1 0 2.273946 -0.473934 1.925059 3 1 0 1.610810 -1.818606 0.982931 4 1 0 3.011966 -0.919879 0.377561 5 6 0 1.137083 0.131273 0.201416 6 6 0 -0.206677 0.298437 0.967126 7 1 0 -0.272271 1.308777 1.378422 8 1 0 -0.245322 -0.402247 1.799987 9 6 0 -1.420548 0.047117 0.090177 10 1 0 -0.947576 -1.008073 -0.512839 11 6 0 -2.711953 -0.260215 0.788409 12 1 0 -3.041606 0.603169 1.373131 13 1 0 -3.487347 -0.492654 0.061047 14 1 0 -2.592436 -1.105929 1.463400 15 6 0 1.815240 1.466795 -0.060431 16 1 0 1.136959 2.166810 -0.549097 17 1 0 2.133453 1.907643 0.883617 18 1 0 2.692414 1.329613 -0.691665 19 8 0 0.838502 -0.361638 -1.122390 20 8 0 0.077821 -1.516894 -1.026621 21 8 0 -1.612566 0.975168 -0.912215 22 1 0 -0.794198 1.033091 -1.418808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4308423 1.1784868 1.1371993 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.32096 -19.30081 -19.27767 -10.36259 -10.36179 Alpha occ. eigenvalues -- -10.30017 -10.28933 -10.28805 -10.27988 -1.24456 Alpha occ. eigenvalues -- -1.16106 -0.99430 -0.91078 -0.86449 -0.80808 Alpha occ. eigenvalues -- -0.80365 -0.70302 -0.68070 -0.64554 -0.59251 Alpha occ. eigenvalues -- -0.57526 -0.56301 -0.55189 -0.51800 -0.51485 Alpha occ. eigenvalues -- -0.50640 -0.48865 -0.48635 -0.47659 -0.46463 Alpha occ. eigenvalues -- -0.46287 -0.44705 -0.42887 -0.42393 -0.38822 Alpha occ. eigenvalues -- -0.35121 -0.29184 Alpha virt. eigenvalues -- 0.02712 0.03317 0.03718 0.04072 0.05171 Alpha virt. eigenvalues -- 0.05358 0.05516 0.05950 0.06722 0.07402 Alpha virt. eigenvalues -- 0.07866 0.08132 0.08919 0.09628 0.10477 Alpha virt. eigenvalues -- 0.11162 0.11381 0.11790 0.12152 0.12736 Alpha virt. eigenvalues -- 0.13058 0.13560 0.13860 0.14002 0.14346 Alpha virt. eigenvalues -- 0.14466 0.14710 0.15309 0.15673 0.16529 Alpha virt. eigenvalues -- 0.16733 0.17126 0.17682 0.18063 0.18870 Alpha virt. eigenvalues -- 0.19684 0.20334 0.20869 0.21066 0.22030 Alpha virt. eigenvalues -- 0.22127 0.22765 0.23282 0.23719 0.24349 Alpha virt. eigenvalues -- 0.24517 0.24613 0.25636 0.25916 0.26077 Alpha virt. eigenvalues -- 0.27006 0.27596 0.28196 0.28581 0.28766 Alpha virt. eigenvalues -- 0.28994 0.29585 0.29773 0.30839 0.31186 Alpha virt. eigenvalues -- 0.32040 0.32276 0.33097 0.33362 0.33835 Alpha virt. eigenvalues -- 0.34377 0.34834 0.35089 0.35699 0.35978 Alpha virt. eigenvalues -- 0.36356 0.36954 0.37515 0.37724 0.38326 Alpha virt. eigenvalues -- 0.38460 0.39056 0.39272 0.39639 0.39997 Alpha virt. eigenvalues -- 0.40308 0.40590 0.41391 0.41616 0.41664 Alpha virt. eigenvalues -- 0.42128 0.43000 0.43416 0.43876 0.44360 Alpha virt. eigenvalues -- 0.44600 0.44752 0.45355 0.45996 0.46538 Alpha virt. eigenvalues -- 0.46958 0.47684 0.47982 0.48145 0.48824 Alpha virt. eigenvalues -- 0.49494 0.50204 0.50393 0.51303 0.51568 Alpha virt. eigenvalues -- 0.51817 0.52114 0.52477 0.53077 0.53826 Alpha virt. eigenvalues -- 0.54455 0.55061 0.55268 0.55996 0.56268 Alpha virt. eigenvalues -- 0.57058 0.57282 0.57764 0.58140 0.58255 Alpha virt. eigenvalues -- 0.59902 0.60368 0.60704 0.61129 0.61621 Alpha virt. eigenvalues -- 0.61930 0.62408 0.62973 0.63492 0.63954 Alpha virt. eigenvalues -- 0.64667 0.64970 0.66522 0.67011 0.67836 Alpha virt. eigenvalues -- 0.68679 0.69264 0.70120 0.70740 0.71814 Alpha virt. eigenvalues -- 0.72518 0.72719 0.74064 0.74163 0.75028 Alpha virt. eigenvalues -- 0.75168 0.76105 0.76952 0.78083 0.78308 Alpha virt. eigenvalues -- 0.78754 0.79429 0.79878 0.80781 0.81585 Alpha virt. eigenvalues -- 0.81942 0.82966 0.83467 0.83780 0.84677 Alpha virt. eigenvalues -- 0.85333 0.85804 0.86215 0.86803 0.87411 Alpha virt. eigenvalues -- 0.88129 0.88322 0.88499 0.89597 0.89936 Alpha virt. eigenvalues -- 0.90278 0.91485 0.91918 0.92554 0.93030 Alpha virt. eigenvalues -- 0.93509 0.93785 0.94519 0.95246 0.95914 Alpha virt. eigenvalues -- 0.96211 0.97017 0.97299 0.97964 0.98333 Alpha virt. eigenvalues -- 0.98993 0.99801 1.00337 1.01178 1.01698 Alpha virt. eigenvalues -- 1.02048 1.02459 1.02678 1.04764 1.05678 Alpha virt. eigenvalues -- 1.06159 1.06778 1.07508 1.07913 1.08948 Alpha virt. eigenvalues -- 1.09243 1.10714 1.11030 1.11670 1.11713 Alpha virt. eigenvalues -- 1.12185 1.12705 1.13888 1.14234 1.14737 Alpha virt. eigenvalues -- 1.15036 1.15859 1.16290 1.17567 1.18252 Alpha virt. eigenvalues -- 1.18938 1.19362 1.20430 1.20792 1.21022 Alpha virt. eigenvalues -- 1.22107 1.22606 1.23205 1.23825 1.24006 Alpha virt. eigenvalues -- 1.25885 1.26408 1.26792 1.28006 1.29094 Alpha virt. eigenvalues -- 1.29613 1.30448 1.30968 1.31602 1.32478 Alpha virt. eigenvalues -- 1.33563 1.34394 1.35463 1.36205 1.36845 Alpha virt. eigenvalues -- 1.37485 1.38378 1.38500 1.39092 1.40730 Alpha virt. eigenvalues -- 1.41369 1.42057 1.42886 1.43260 1.43833 Alpha virt. eigenvalues -- 1.44160 1.44630 1.45593 1.46457 1.47533 Alpha virt. eigenvalues -- 1.47899 1.48547 1.49033 1.50234 1.50560 Alpha virt. eigenvalues -- 1.51703 1.52614 1.53408 1.54090 1.55348 Alpha virt. eigenvalues -- 1.55772 1.56293 1.56381 1.57195 1.57509 Alpha virt. eigenvalues -- 1.58168 1.58768 1.59078 1.59561 1.60097 Alpha virt. eigenvalues -- 1.60960 1.61625 1.62186 1.63227 1.63776 Alpha virt. eigenvalues -- 1.64391 1.64726 1.65659 1.66093 1.66699 Alpha virt. eigenvalues -- 1.67287 1.67959 1.68366 1.70408 1.70554 Alpha virt. eigenvalues -- 1.71032 1.71268 1.72183 1.73120 1.73851 Alpha virt. eigenvalues -- 1.74464 1.75776 1.76170 1.76729 1.77131 Alpha virt. eigenvalues -- 1.77820 1.78534 1.79516 1.80109 1.80405 Alpha virt. eigenvalues -- 1.81244 1.83474 1.83947 1.85084 1.85652 Alpha virt. eigenvalues -- 1.86066 1.86762 1.87602 1.88667 1.89385 Alpha virt. eigenvalues -- 1.90323 1.90666 1.91481 1.92839 1.93175 Alpha virt. eigenvalues -- 1.94494 1.94775 1.96444 1.96556 1.98215 Alpha virt. eigenvalues -- 1.98666 1.99077 2.00852 2.02628 2.03011 Alpha virt. eigenvalues -- 2.03749 2.04906 2.05104 2.05744 2.06735 Alpha virt. eigenvalues -- 2.07946 2.08873 2.10123 2.11438 2.12085 Alpha virt. eigenvalues -- 2.12708 2.13505 2.15028 2.15853 2.16811 Alpha virt. eigenvalues -- 2.18601 2.19202 2.19581 2.20277 2.21228 Alpha virt. eigenvalues -- 2.21465 2.22416 2.23698 2.24060 2.27199 Alpha virt. eigenvalues -- 2.27374 2.28549 2.29671 2.30508 2.31733 Alpha virt. eigenvalues -- 2.33578 2.34671 2.36134 2.37276 2.39093 Alpha virt. eigenvalues -- 2.40977 2.41392 2.42730 2.44313 2.47302 Alpha virt. eigenvalues -- 2.48142 2.48999 2.49696 2.50366 2.53133 Alpha virt. eigenvalues -- 2.54202 2.56651 2.59261 2.59729 2.61450 Alpha virt. eigenvalues -- 2.64185 2.64988 2.67245 2.67810 2.70488 Alpha virt. eigenvalues -- 2.71302 2.71965 2.73093 2.77865 2.78878 Alpha virt. eigenvalues -- 2.81425 2.83387 2.85395 2.88005 2.88525 Alpha virt. eigenvalues -- 2.90972 2.92115 2.92772 2.93411 2.94455 Alpha virt. eigenvalues -- 2.95837 2.99180 3.00102 3.02006 3.06552 Alpha virt. eigenvalues -- 3.07613 3.09002 3.09448 3.13184 3.15741 Alpha virt. eigenvalues -- 3.16223 3.18681 3.20410 3.20574 3.23175 Alpha virt. eigenvalues -- 3.27028 3.27424 3.28585 3.30815 3.31616 Alpha virt. eigenvalues -- 3.33399 3.34976 3.37370 3.37740 3.38604 Alpha virt. eigenvalues -- 3.40034 3.40984 3.42684 3.43875 3.44369 Alpha virt. eigenvalues -- 3.46056 3.47160 3.48453 3.49069 3.50535 Alpha virt. eigenvalues -- 3.51528 3.51991 3.52924 3.53802 3.54431 Alpha virt. eigenvalues -- 3.54842 3.56445 3.58630 3.59615 3.60139 Alpha virt. eigenvalues -- 3.60526 3.62018 3.63349 3.64184 3.65050 Alpha virt. eigenvalues -- 3.65714 3.66867 3.67195 3.69395 3.70266 Alpha virt. eigenvalues -- 3.71071 3.72733 3.73938 3.75086 3.75447 Alpha virt. eigenvalues -- 3.75990 3.76696 3.78277 3.79494 3.80418 Alpha virt. eigenvalues -- 3.82460 3.82889 3.84623 3.86785 3.87973 Alpha virt. eigenvalues -- 3.88773 3.90341 3.91245 3.92460 3.92874 Alpha virt. eigenvalues -- 3.94396 3.95181 3.96568 3.97514 3.98280 Alpha virt. eigenvalues -- 3.99480 4.00243 4.01088 4.02953 4.03097 Alpha virt. eigenvalues -- 4.03889 4.04843 4.05139 4.07024 4.08859 Alpha virt. eigenvalues -- 4.09140 4.10458 4.11226 4.13071 4.13745 Alpha virt. eigenvalues -- 4.15436 4.17717 4.17834 4.18601 4.19454 Alpha virt. eigenvalues -- 4.20563 4.22636 4.23537 4.25103 4.26521 Alpha virt. eigenvalues -- 4.28989 4.29355 4.30814 4.32324 4.32966 Alpha virt. eigenvalues -- 4.34409 4.36687 4.38440 4.40593 4.41206 Alpha virt. eigenvalues -- 4.42564 4.43347 4.45137 4.46553 4.49373 Alpha virt. eigenvalues -- 4.50740 4.52926 4.53215 4.53871 4.55648 Alpha virt. eigenvalues -- 4.58647 4.58956 4.60649 4.60912 4.62868 Alpha virt. eigenvalues -- 4.63123 4.63690 4.64951 4.65683 4.67197 Alpha virt. eigenvalues -- 4.67453 4.69086 4.71253 4.72922 4.73783 Alpha virt. eigenvalues -- 4.74733 4.76682 4.79086 4.80742 4.82353 Alpha virt. eigenvalues -- 4.83282 4.83666 4.85310 4.87050 4.88076 Alpha virt. eigenvalues -- 4.90731 4.91326 4.94720 4.95397 4.97418 Alpha virt. eigenvalues -- 4.98455 4.99448 5.00397 5.02703 5.02887 Alpha virt. eigenvalues -- 5.04659 5.06581 5.06813 5.08069 5.09122 Alpha virt. eigenvalues -- 5.10061 5.12406 5.14570 5.14757 5.16939 Alpha virt. eigenvalues -- 5.17169 5.19862 5.22012 5.23428 5.23855 Alpha virt. eigenvalues -- 5.25310 5.27579 5.27899 5.29531 5.30594 Alpha virt. eigenvalues -- 5.33003 5.35021 5.36183 5.36922 5.39279 Alpha virt. eigenvalues -- 5.39859 5.40769 5.44116 5.44691 5.46278 Alpha virt. eigenvalues -- 5.49552 5.50174 5.50552 5.52458 5.53702 Alpha virt. eigenvalues -- 5.55767 5.58391 5.59788 5.61557 5.65169 Alpha virt. eigenvalues -- 5.66618 5.73096 5.73970 5.78795 5.81508 Alpha virt. eigenvalues -- 5.84085 5.86335 5.87447 5.90662 5.91343 Alpha virt. eigenvalues -- 5.92329 5.94311 5.95756 5.97182 5.98870 Alpha virt. eigenvalues -- 6.00819 6.04682 6.07679 6.12508 6.14085 Alpha virt. eigenvalues -- 6.19694 6.32571 6.37066 6.40177 6.41792 Alpha virt. eigenvalues -- 6.42983 6.51651 6.54135 6.55631 6.58313 Alpha virt. eigenvalues -- 6.59832 6.63301 6.63637 6.64123 6.70170 Alpha virt. eigenvalues -- 6.71280 6.73221 6.76080 6.80245 6.82411 Alpha virt. eigenvalues -- 6.84563 6.86623 6.88379 7.01292 7.05276 Alpha virt. eigenvalues -- 7.06166 7.08607 7.09965 7.13378 7.16280 Alpha virt. eigenvalues -- 7.20168 7.21947 7.23597 7.24219 7.33720 Alpha virt. eigenvalues -- 7.36809 7.43836 7.48660 7.56717 7.59322 Alpha virt. eigenvalues -- 7.75635 7.82148 7.92122 7.99239 8.10210 Alpha virt. eigenvalues -- 8.33356 8.51194 14.89248 15.64629 16.65402 Alpha virt. eigenvalues -- 17.57370 17.84545 18.20279 18.69331 19.19060 Alpha virt. eigenvalues -- 19.69958 Beta occ. eigenvalues -- -19.31908 -19.28936 -19.27526 -10.36171 -10.35610 Beta occ. eigenvalues -- -10.30000 -10.28934 -10.28809 -10.27982 -1.23137 Beta occ. eigenvalues -- -1.15347 -0.97831 -0.90183 -0.85740 -0.80618 Beta occ. eigenvalues -- -0.80325 -0.69194 -0.67187 -0.63342 -0.58309 Beta occ. eigenvalues -- -0.57058 -0.55834 -0.54603 -0.51097 -0.50498 Beta occ. eigenvalues -- -0.49569 -0.48646 -0.48321 -0.47146 -0.45958 Beta occ. eigenvalues -- -0.45644 -0.43168 -0.42066 -0.41342 -0.37025 Beta occ. eigenvalues -- -0.33426 Beta virt. eigenvalues -- -0.03345 0.02927 0.03428 0.03867 0.04243 Beta virt. eigenvalues -- 0.05284 0.05505 0.05682 0.06125 0.06882 Beta virt. eigenvalues -- 0.07497 0.08019 0.08233 0.09043 0.09856 Beta virt. eigenvalues -- 0.10661 0.11277 0.11519 0.11853 0.12307 Beta virt. eigenvalues -- 0.12918 0.13171 0.13650 0.13987 0.14220 Beta virt. eigenvalues -- 0.14553 0.14575 0.14884 0.15511 0.15858 Beta virt. eigenvalues -- 0.16615 0.16959 0.17291 0.17789 0.18163 Beta virt. eigenvalues -- 0.19021 0.19958 0.20527 0.21073 0.21201 Beta virt. eigenvalues -- 0.22199 0.22345 0.22876 0.23604 0.23865 Beta virt. eigenvalues -- 0.24474 0.24677 0.24735 0.25920 0.26205 Beta virt. eigenvalues -- 0.26256 0.27172 0.27721 0.28323 0.28733 Beta virt. eigenvalues -- 0.28986 0.29321 0.29708 0.29937 0.31196 Beta virt. eigenvalues -- 0.31460 0.32221 0.32352 0.33217 0.33473 Beta virt. eigenvalues -- 0.33962 0.34617 0.34990 0.35195 0.35781 Beta virt. eigenvalues -- 0.36105 0.36509 0.37154 0.37615 0.38019 Beta virt. eigenvalues -- 0.38430 0.38594 0.39160 0.39395 0.39835 Beta virt. eigenvalues -- 0.40040 0.40635 0.40821 0.41558 0.41694 Beta virt. eigenvalues -- 0.41873 0.42272 0.43109 0.43511 0.44069 Beta virt. eigenvalues -- 0.44482 0.44704 0.45032 0.45666 0.46070 Beta virt. eigenvalues -- 0.46682 0.47021 0.47754 0.48126 0.48257 Beta virt. eigenvalues -- 0.48958 0.49659 0.50266 0.50478 0.51388 Beta virt. eigenvalues -- 0.51729 0.51892 0.52386 0.52601 0.53193 Beta virt. eigenvalues -- 0.54085 0.54691 0.55144 0.55410 0.56072 Beta virt. eigenvalues -- 0.56375 0.57142 0.57512 0.57862 0.58326 Beta virt. eigenvalues -- 0.58344 0.59966 0.60487 0.60902 0.61186 Beta virt. eigenvalues -- 0.61716 0.62032 0.62544 0.63071 0.63636 Beta virt. eigenvalues -- 0.64130 0.64731 0.65063 0.66678 0.67149 Beta virt. eigenvalues -- 0.68019 0.68759 0.69324 0.70220 0.70907 Beta virt. eigenvalues -- 0.71906 0.72632 0.72803 0.74098 0.74209 Beta virt. eigenvalues -- 0.75070 0.75273 0.76211 0.77066 0.78163 Beta virt. eigenvalues -- 0.78414 0.78843 0.79530 0.79977 0.80884 Beta virt. eigenvalues -- 0.81646 0.82002 0.83097 0.83596 0.83893 Beta virt. eigenvalues -- 0.84762 0.85375 0.85874 0.86336 0.86871 Beta virt. eigenvalues -- 0.87480 0.88220 0.88407 0.88576 0.89693 Beta virt. eigenvalues -- 0.90050 0.90348 0.91577 0.91999 0.92770 Beta virt. eigenvalues -- 0.93133 0.93561 0.93842 0.94583 0.95320 Beta virt. eigenvalues -- 0.96020 0.96254 0.97049 0.97422 0.98059 Beta virt. eigenvalues -- 0.98496 0.99139 0.99917 1.00537 1.01283 Beta virt. eigenvalues -- 1.01848 1.02217 1.02483 1.02904 1.04834 Beta virt. eigenvalues -- 1.05786 1.06358 1.06833 1.07626 1.07994 Beta virt. eigenvalues -- 1.09120 1.09348 1.10789 1.11116 1.11713 Beta virt. eigenvalues -- 1.11784 1.12259 1.12821 1.13990 1.14318 Beta virt. eigenvalues -- 1.14818 1.15127 1.15912 1.16380 1.17595 Beta virt. eigenvalues -- 1.18346 1.18978 1.19432 1.20482 1.20857 Beta virt. eigenvalues -- 1.21136 1.22218 1.22660 1.23248 1.23895 Beta virt. eigenvalues -- 1.24072 1.25961 1.26475 1.26910 1.28100 Beta virt. eigenvalues -- 1.29208 1.29700 1.30510 1.31045 1.31691 Beta virt. eigenvalues -- 1.32606 1.33622 1.34517 1.35520 1.36264 Beta virt. eigenvalues -- 1.36900 1.37589 1.38437 1.38614 1.39194 Beta virt. eigenvalues -- 1.40824 1.41525 1.42101 1.43024 1.43352 Beta virt. eigenvalues -- 1.43938 1.44326 1.44792 1.45657 1.46520 Beta virt. eigenvalues -- 1.47573 1.47961 1.48627 1.49103 1.50332 Beta virt. eigenvalues -- 1.50644 1.51781 1.52690 1.53479 1.54150 Beta virt. eigenvalues -- 1.55397 1.55875 1.56419 1.56592 1.57329 Beta virt. eigenvalues -- 1.57585 1.58257 1.58884 1.59146 1.59693 Beta virt. eigenvalues -- 1.60159 1.61053 1.61731 1.62278 1.63330 Beta virt. eigenvalues -- 1.63852 1.64444 1.64875 1.65764 1.66186 Beta virt. eigenvalues -- 1.66781 1.67415 1.68098 1.68486 1.70618 Beta virt. eigenvalues -- 1.70695 1.71178 1.71405 1.72335 1.73208 Beta virt. eigenvalues -- 1.74106 1.74571 1.75872 1.76464 1.76815 Beta virt. eigenvalues -- 1.77247 1.77884 1.78621 1.79649 1.80241 Beta virt. eigenvalues -- 1.80713 1.81306 1.83580 1.84062 1.85153 Beta virt. eigenvalues -- 1.85873 1.86156 1.86869 1.87733 1.88770 Beta virt. eigenvalues -- 1.89523 1.90459 1.90758 1.91710 1.93061 Beta virt. eigenvalues -- 1.93280 1.94675 1.94961 1.96562 1.96702 Beta virt. eigenvalues -- 1.98348 1.98838 1.99185 2.01074 2.02760 Beta virt. eigenvalues -- 2.03186 2.03981 2.05066 2.05245 2.05883 Beta virt. eigenvalues -- 2.06849 2.08016 2.09054 2.10322 2.11600 Beta virt. eigenvalues -- 2.12219 2.12770 2.13556 2.15171 2.15974 Beta virt. eigenvalues -- 2.16975 2.18733 2.19335 2.19656 2.20486 Beta virt. eigenvalues -- 2.21385 2.21603 2.22565 2.23797 2.24257 Beta virt. eigenvalues -- 2.27360 2.27609 2.28817 2.29861 2.30684 Beta virt. eigenvalues -- 2.31985 2.33718 2.34863 2.36364 2.37514 Beta virt. eigenvalues -- 2.39384 2.41298 2.41616 2.42940 2.44640 Beta virt. eigenvalues -- 2.47580 2.48297 2.49187 2.50062 2.50636 Beta virt. eigenvalues -- 2.53408 2.54531 2.56867 2.59896 2.60015 Beta virt. eigenvalues -- 2.61625 2.64674 2.65236 2.67557 2.68180 Beta virt. eigenvalues -- 2.70808 2.71781 2.72183 2.73364 2.78187 Beta virt. eigenvalues -- 2.79139 2.81713 2.83804 2.85646 2.88263 Beta virt. eigenvalues -- 2.88756 2.91183 2.92443 2.93157 2.93689 Beta virt. eigenvalues -- 2.94779 2.96115 2.99455 3.00425 3.02287 Beta virt. eigenvalues -- 3.06876 3.07867 3.09255 3.09755 3.13536 Beta virt. eigenvalues -- 3.16021 3.16480 3.18923 3.20581 3.21170 Beta virt. eigenvalues -- 3.23495 3.27333 3.27733 3.28830 3.31067 Beta virt. eigenvalues -- 3.31879 3.33707 3.35094 3.37561 3.38294 Beta virt. eigenvalues -- 3.38920 3.40500 3.41071 3.42939 3.43956 Beta virt. eigenvalues -- 3.44524 3.46142 3.47318 3.48658 3.49318 Beta virt. eigenvalues -- 3.50791 3.51821 3.52126 3.53248 3.53962 Beta virt. eigenvalues -- 3.54558 3.54991 3.56602 3.58920 3.59835 Beta virt. eigenvalues -- 3.60394 3.60954 3.62224 3.63590 3.64444 Beta virt. eigenvalues -- 3.65226 3.65859 3.66997 3.67471 3.69614 Beta virt. eigenvalues -- 3.70499 3.71217 3.73045 3.74133 3.75225 Beta virt. eigenvalues -- 3.75614 3.76187 3.76895 3.78503 3.79665 Beta virt. eigenvalues -- 3.80545 3.82672 3.83100 3.84846 3.86956 Beta virt. eigenvalues -- 3.88186 3.89178 3.90597 3.91486 3.92615 Beta virt. eigenvalues -- 3.93158 3.94579 3.95463 3.96827 3.97678 Beta virt. eigenvalues -- 3.98850 3.99908 4.00705 4.01433 4.03212 Beta virt. eigenvalues -- 4.03335 4.04147 4.05033 4.05376 4.07156 Beta virt. eigenvalues -- 4.09260 4.09343 4.11025 4.11445 4.13221 Beta virt. eigenvalues -- 4.13989 4.15699 4.17983 4.18052 4.18799 Beta virt. eigenvalues -- 4.19682 4.20907 4.22890 4.23713 4.25383 Beta virt. eigenvalues -- 4.26778 4.29143 4.29558 4.30964 4.32624 Beta virt. eigenvalues -- 4.33312 4.34623 4.36842 4.38564 4.40783 Beta virt. eigenvalues -- 4.41413 4.42883 4.43624 4.45559 4.46749 Beta virt. eigenvalues -- 4.49635 4.50849 4.53092 4.53474 4.53943 Beta virt. eigenvalues -- 4.55832 4.58860 4.59067 4.60862 4.61053 Beta virt. eigenvalues -- 4.63063 4.63326 4.63890 4.65080 4.65805 Beta virt. eigenvalues -- 4.67339 4.67604 4.69297 4.71463 4.73056 Beta virt. eigenvalues -- 4.73887 4.74906 4.77003 4.79421 4.81082 Beta virt. eigenvalues -- 4.82694 4.83491 4.83917 4.85737 4.87211 Beta virt. eigenvalues -- 4.88330 4.90902 4.91525 4.94990 4.95617 Beta virt. eigenvalues -- 4.97584 4.98699 4.99690 5.00657 5.02892 Beta virt. eigenvalues -- 5.03095 5.04838 5.06600 5.06979 5.08198 Beta virt. eigenvalues -- 5.09242 5.10367 5.12596 5.14633 5.14976 Beta virt. eigenvalues -- 5.17095 5.17410 5.20072 5.22195 5.23586 Beta virt. eigenvalues -- 5.23962 5.25518 5.27692 5.28083 5.29654 Beta virt. eigenvalues -- 5.30799 5.33216 5.35123 5.36336 5.37206 Beta virt. eigenvalues -- 5.39521 5.40076 5.40865 5.44237 5.44963 Beta virt. eigenvalues -- 5.46400 5.49706 5.50346 5.50772 5.52597 Beta virt. eigenvalues -- 5.53821 5.55972 5.58551 5.59872 5.61813 Beta virt. eigenvalues -- 5.65428 5.66931 5.73333 5.74168 5.79094 Beta virt. eigenvalues -- 5.82037 5.84233 5.86505 5.87787 5.90816 Beta virt. eigenvalues -- 5.91676 5.92400 5.94711 5.95809 5.97396 Beta virt. eigenvalues -- 5.99496 6.01054 6.04803 6.07948 6.12758 Beta virt. eigenvalues -- 6.14304 6.19979 6.33494 6.37822 6.40824 Beta virt. eigenvalues -- 6.42353 6.43378 6.52543 6.54335 6.55891 Beta virt. eigenvalues -- 6.58737 6.60004 6.63879 6.64396 6.64582 Beta virt. eigenvalues -- 6.70332 6.72058 6.74294 6.77083 6.80641 Beta virt. eigenvalues -- 6.83113 6.85506 6.87106 6.89689 7.01843 Beta virt. eigenvalues -- 7.06240 7.07284 7.09091 7.11863 7.14584 Beta virt. eigenvalues -- 7.17521 7.22230 7.22815 7.24271 7.25436 Beta virt. eigenvalues -- 7.35083 7.38306 7.45053 7.49453 7.57590 Beta virt. eigenvalues -- 7.61433 7.76291 7.83200 7.93414 7.99799 Beta virt. eigenvalues -- 8.12130 8.33705 8.51695 14.90638 15.64926 Beta virt. eigenvalues -- 16.65739 17.57799 17.84683 18.20288 18.69684 Beta virt. eigenvalues -- 19.19099 19.70084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.387641 0.434887 0.377768 0.590856 -0.689615 0.052455 2 H 0.434887 0.370936 -0.008796 0.018073 -0.029912 -0.004365 3 H 0.377768 -0.008796 0.373496 -0.008085 -0.021020 -0.091277 4 H 0.590856 0.018073 -0.008085 0.410324 -0.114312 0.019132 5 C -0.689615 -0.029912 -0.021020 -0.114312 6.551558 -0.750037 6 C 0.052455 -0.004365 -0.091277 0.019132 -0.750037 7.383502 7 H 0.061056 0.007848 -0.002232 0.006239 -0.029268 0.306517 8 H -0.107060 -0.015467 -0.009856 -0.004570 -0.048931 0.432934 9 C -0.086328 -0.005987 0.006777 -0.006331 0.238063 -0.352582 10 H -0.034826 -0.007226 0.001788 0.000207 -0.030276 -0.045265 11 C -0.004291 0.001808 0.002698 -0.000134 0.010117 -0.085748 12 H -0.000837 -0.000043 0.000185 0.000038 0.021598 -0.054577 13 H 0.001603 0.000122 -0.000023 0.000038 -0.011001 0.027205 14 H 0.000736 0.000336 0.000280 -0.000092 -0.003036 -0.007837 15 C -0.269415 -0.032658 0.025772 -0.058691 -0.563894 -0.100942 16 H 0.029256 0.000633 0.002762 0.002895 -0.060038 -0.046534 17 H -0.043360 -0.005084 0.000724 -0.010018 -0.018625 -0.029569 18 H -0.096395 -0.008102 0.000483 -0.025454 -0.138661 0.026352 19 O -0.022325 -0.008587 0.010157 -0.022089 -0.449900 0.119014 20 O -0.049075 -0.006766 0.002918 -0.000017 -0.061533 0.069207 21 O 0.002312 0.000559 -0.000009 -0.000362 -0.025280 0.226827 22 H -0.008845 0.000538 -0.001685 0.000267 -0.070948 -0.040331 7 8 9 10 11 12 1 C 0.061056 -0.107060 -0.086328 -0.034826 -0.004291 -0.000837 2 H 0.007848 -0.015467 -0.005987 -0.007226 0.001808 -0.000043 3 H -0.002232 -0.009856 0.006777 0.001788 0.002698 0.000185 4 H 0.006239 -0.004570 -0.006331 0.000207 -0.000134 0.000038 5 C -0.029268 -0.048931 0.238063 -0.030276 0.010117 0.021598 6 C 0.306517 0.432934 -0.352582 -0.045265 -0.085748 -0.054577 7 H 0.573583 -0.109738 0.066968 0.002517 -0.046983 -0.006896 8 H -0.109738 0.504237 0.010334 0.038290 -0.027141 -0.006548 9 C 0.066968 0.010334 6.065570 0.247333 -0.790878 -0.040713 10 H 0.002517 0.038290 0.247333 0.534355 -0.119831 0.003097 11 C -0.046983 -0.027141 -0.790878 -0.119831 7.020383 0.447813 12 H -0.006896 -0.006548 -0.040713 0.003097 0.447813 0.385825 13 H -0.004913 0.003448 -0.065464 -0.027885 0.411499 -0.018314 14 H -0.001838 -0.011488 -0.068054 -0.017500 0.470549 0.002372 15 C -0.111776 0.058826 -0.042301 0.019198 0.004157 0.000340 16 H -0.016823 0.000055 -0.017035 -0.002120 0.003584 0.000608 17 H -0.007786 0.004542 0.019835 0.002674 0.000217 0.000056 18 H -0.008496 0.004996 -0.003511 -0.000707 0.000845 -0.000085 19 O 0.014244 -0.008368 0.054322 -0.011896 -0.003921 -0.002148 20 O -0.003021 0.018274 -0.248065 0.001684 0.010260 0.000200 21 O -0.053495 0.015245 -0.413600 -0.007563 -0.034061 -0.003687 22 H 0.051336 -0.018896 0.072728 0.032127 -0.015596 -0.000919 13 14 15 16 17 18 1 C 0.001603 0.000736 -0.269415 0.029256 -0.043360 -0.096395 2 H 0.000122 0.000336 -0.032658 0.000633 -0.005084 -0.008102 3 H -0.000023 0.000280 0.025772 0.002762 0.000724 0.000483 4 H 0.000038 -0.000092 -0.058691 0.002895 -0.010018 -0.025454 5 C -0.011001 -0.003036 -0.563894 -0.060038 -0.018625 -0.138661 6 C 0.027205 -0.007837 -0.100942 -0.046534 -0.029569 0.026352 7 H -0.004913 -0.001838 -0.111776 -0.016823 -0.007786 -0.008496 8 H 0.003448 -0.011488 0.058826 0.000055 0.004542 0.004996 9 C -0.065464 -0.068054 -0.042301 -0.017035 0.019835 -0.003511 10 H -0.027885 -0.017500 0.019198 -0.002120 0.002674 -0.000707 11 C 0.411499 0.470549 0.004157 0.003584 0.000217 0.000845 12 H -0.018314 0.002372 0.000340 0.000608 0.000056 -0.000085 13 H 0.379220 0.012457 -0.000461 0.000089 -0.000161 -0.000041 14 H 0.012457 0.381708 -0.000515 -0.000038 0.000171 0.000082 15 C -0.000461 -0.000515 6.975851 0.419019 0.451063 0.537634 16 H 0.000089 -0.000038 0.419019 0.409746 -0.031482 -0.005283 17 H -0.000161 0.000171 0.451063 -0.031482 0.379549 0.013744 18 H -0.000041 0.000082 0.537634 -0.005283 0.013744 0.439664 19 O 0.002530 0.001782 0.075781 0.006838 -0.003166 0.022001 20 O -0.000615 -0.004365 0.002177 -0.000341 0.000318 -0.001725 21 O 0.022734 -0.008446 0.012461 -0.000819 -0.002558 0.005162 22 H -0.010481 0.001957 -0.003510 -0.017398 0.003126 -0.004450 19 20 21 22 1 C -0.022325 -0.049075 0.002312 -0.008845 2 H -0.008587 -0.006766 0.000559 0.000538 3 H 0.010157 0.002918 -0.000009 -0.001685 4 H -0.022089 -0.000017 -0.000362 0.000267 5 C -0.449900 -0.061533 -0.025280 -0.070948 6 C 0.119014 0.069207 0.226827 -0.040331 7 H 0.014244 -0.003021 -0.053495 0.051336 8 H -0.008368 0.018274 0.015245 -0.018896 9 C 0.054322 -0.248065 -0.413600 0.072728 10 H -0.011896 0.001684 -0.007563 0.032127 11 C -0.003921 0.010260 -0.034061 -0.015596 12 H -0.002148 0.000200 -0.003687 -0.000919 13 H 0.002530 -0.000615 0.022734 -0.010481 14 H 0.001782 -0.004365 -0.008446 0.001957 15 C 0.075781 0.002177 0.012461 -0.003510 16 H 0.006838 -0.000341 -0.000819 -0.017398 17 H -0.003166 0.000318 -0.002558 0.003126 18 H 0.022001 -0.001725 0.005162 -0.004450 19 O 9.023305 -0.255547 0.003387 0.012617 20 O -0.255547 9.099996 0.019790 0.029197 21 O 0.003387 0.019790 9.056680 0.063510 22 H 0.012617 0.029197 0.063510 0.776192 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.009370 -0.002203 0.002686 0.006823 -0.024883 -0.002005 2 H -0.002203 -0.002128 0.000671 -0.000463 0.001745 -0.000201 3 H 0.002686 0.000671 0.001449 0.000841 -0.006310 -0.000723 4 H 0.006823 -0.000463 0.000841 0.007139 -0.018497 -0.001785 5 C -0.024883 0.001745 -0.006310 -0.018497 0.089770 0.024389 6 C -0.002005 -0.000201 -0.000723 -0.001785 0.024389 0.000333 7 H -0.003040 -0.000384 -0.000215 -0.000271 0.001478 0.006797 8 H 0.005376 0.000764 0.000625 0.000679 -0.004963 -0.000230 9 C -0.013385 0.000267 -0.002996 -0.002221 0.012732 -0.018214 10 H 0.002348 0.000340 0.000172 0.000739 -0.008339 0.005183 11 C 0.001928 -0.000015 0.000659 0.000367 -0.006333 -0.000121 12 H 0.000111 0.000002 0.000066 0.000000 -0.000691 0.002345 13 H 0.000044 0.000001 0.000001 0.000020 0.000537 -0.001945 14 H 0.000035 -0.000005 -0.000054 0.000005 0.000206 0.000765 15 C 0.009768 0.000663 0.001316 0.004378 -0.037492 -0.009524 16 H 0.001185 -0.000025 0.000103 0.000443 -0.008413 -0.002776 17 H -0.000909 0.000068 -0.000012 -0.000416 0.007439 0.001411 18 H 0.000609 0.000457 -0.000132 -0.000713 0.003995 0.000740 19 O -0.006500 -0.000122 -0.000009 0.004335 -0.006151 -0.015306 20 O 0.012054 0.000579 -0.000399 -0.000745 0.002898 0.017119 21 O 0.000631 -0.000014 -0.000018 0.000123 0.003046 -0.003202 22 H -0.000224 -0.000061 0.000049 -0.000013 -0.002251 0.006831 7 8 9 10 11 12 1 C -0.003040 0.005376 -0.013385 0.002348 0.001928 0.000111 2 H -0.000384 0.000764 0.000267 0.000340 -0.000015 0.000002 3 H -0.000215 0.000625 -0.002996 0.000172 0.000659 0.000066 4 H -0.000271 0.000679 -0.002221 0.000739 0.000367 0.000000 5 C 0.001478 -0.004963 0.012732 -0.008339 -0.006333 -0.000691 6 C 0.006797 -0.000230 -0.018214 0.005183 -0.000121 0.002345 7 H 0.001713 0.003857 0.002997 -0.000097 0.000866 -0.000085 8 H 0.003857 -0.001504 -0.012880 0.003426 0.000496 -0.000355 9 C 0.002997 -0.012880 0.795894 -0.019843 -0.036973 -0.005690 10 H -0.000097 0.003426 -0.019843 -0.080085 0.016089 -0.000941 11 C 0.000866 0.000496 -0.036973 0.016089 -0.005936 0.007530 12 H -0.000085 -0.000355 -0.005690 -0.000941 0.007530 0.009166 13 H -0.000040 -0.000035 0.000256 0.002944 -0.000072 0.000207 14 H 0.000061 -0.000593 0.001492 0.000825 -0.004595 -0.000024 15 C -0.002670 0.001461 -0.018122 0.001764 0.005139 0.000264 16 H -0.000766 0.000250 -0.000204 0.000281 0.000672 0.000078 17 H 0.000411 -0.000340 -0.001474 -0.000202 0.000014 -0.000036 18 H 0.000125 0.000048 -0.000050 -0.000363 -0.000072 0.000002 19 O -0.001337 -0.001526 0.063462 -0.005613 -0.006379 -0.000344 20 O -0.000130 0.004127 -0.179212 -0.038579 0.017203 0.001368 21 O -0.000504 0.000840 -0.060585 0.007006 0.004761 0.001491 22 H -0.001024 0.000572 -0.010997 0.002284 0.002175 -0.000157 13 14 15 16 17 18 1 C 0.000044 0.000035 0.009768 0.001185 -0.000909 0.000609 2 H 0.000001 -0.000005 0.000663 -0.000025 0.000068 0.000457 3 H 0.000001 -0.000054 0.001316 0.000103 -0.000012 -0.000132 4 H 0.000020 0.000005 0.004378 0.000443 -0.000416 -0.000713 5 C 0.000537 0.000206 -0.037492 -0.008413 0.007439 0.003995 6 C -0.001945 0.000765 -0.009524 -0.002776 0.001411 0.000740 7 H -0.000040 0.000061 -0.002670 -0.000766 0.000411 0.000125 8 H -0.000035 -0.000593 0.001461 0.000250 -0.000340 0.000048 9 C 0.000256 0.001492 -0.018122 -0.000204 -0.001474 -0.000050 10 H 0.002944 0.000825 0.001764 0.000281 -0.000202 -0.000363 11 C -0.000072 -0.004595 0.005139 0.000672 0.000014 -0.000072 12 H 0.000207 -0.000024 0.000264 0.000078 -0.000036 0.000002 13 H 0.000117 0.000922 0.000148 0.000032 -0.000005 0.000002 14 H 0.000922 0.002701 -0.000273 -0.000031 0.000017 -0.000026 15 C 0.000148 -0.000273 0.030620 0.006192 -0.006775 -0.003406 16 H 0.000032 -0.000031 0.006192 0.001462 -0.000838 -0.001233 17 H -0.000005 0.000017 -0.006775 -0.000838 0.000148 0.000995 18 H 0.000002 -0.000026 -0.003406 -0.001233 0.000995 -0.001215 19 O -0.000338 0.000238 0.002071 -0.001100 -0.000004 -0.001007 20 O 0.000240 -0.001348 0.009385 0.002239 -0.000642 0.000250 21 O -0.000902 -0.000206 -0.000542 -0.001153 0.000443 -0.000180 22 H 0.000518 0.000110 0.001885 0.000254 -0.000100 0.000346 19 20 21 22 1 C -0.006500 0.012054 0.000631 -0.000224 2 H -0.000122 0.000579 -0.000014 -0.000061 3 H -0.000009 -0.000399 -0.000018 0.000049 4 H 0.004335 -0.000745 0.000123 -0.000013 5 C -0.006151 0.002898 0.003046 -0.002251 6 C -0.015306 0.017119 -0.003202 0.006831 7 H -0.001337 -0.000130 -0.000504 -0.001024 8 H -0.001526 0.004127 0.000840 0.000572 9 C 0.063462 -0.179212 -0.060585 -0.010997 10 H -0.005613 -0.038579 0.007006 0.002284 11 C -0.006379 0.017203 0.004761 0.002175 12 H -0.000344 0.001368 0.001491 -0.000157 13 H -0.000338 0.000240 -0.000902 0.000518 14 H 0.000238 -0.001348 -0.000206 0.000110 15 C 0.002071 0.009385 -0.000542 0.001885 16 H -0.001100 0.002239 -0.001153 0.000254 17 H -0.000004 -0.000642 0.000443 -0.000100 18 H -0.001007 0.000250 -0.000180 0.000346 19 O 0.103869 -0.055984 -0.007575 -0.003581 20 O -0.055984 0.619150 0.017994 -0.000851 21 O -0.007575 0.017994 0.112433 0.014112 22 H -0.003581 -0.000851 0.014112 -0.015081 Mulliken charges and spin densities: 1 2 1 C -1.526199 -0.000180 2 H 0.297254 -0.000062 3 H 0.337174 -0.002227 4 H 0.202086 0.000772 5 C 2.294953 0.023911 6 C -1.054079 0.009883 7 H 0.312957 0.007744 8 H 0.276881 0.000094 9 C 1.358920 0.494256 10 H 0.421824 -0.110662 11 C -1.255346 -0.002597 12 H 0.272636 0.014308 13 H 0.278415 0.002654 14 H 0.250778 0.000222 15 C -1.398115 -0.003749 16 H 0.322425 -0.003349 17 H 0.275791 -0.000806 18 H 0.241949 -0.000825 19 O -0.558031 0.061099 20 O -0.622951 0.426717 21 O -0.878787 0.087999 22 H 0.149464 -0.005202 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.689685 -0.001697 5 C 2.294953 0.023911 6 C -0.464240 0.017721 9 C 1.358920 0.494256 11 C -0.453517 0.014587 15 C -0.557949 -0.008729 19 O -0.558031 0.061099 20 O -0.201127 0.316056 21 O -0.729323 0.082797 Electronic spatial extent (au): = 1265.9154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5611 Y= 1.2869 Z= 2.7674 Tot= 3.1031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4530 YY= -58.4416 ZZ= -57.3587 XY= 3.7238 XZ= -1.0438 YZ= -2.4196 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2981 YY= -1.6905 ZZ= -0.6076 XY= 3.7238 XZ= -1.0438 YZ= -2.4196 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7517 YYY= 1.1126 ZZZ= -7.5699 XYY= 1.2718 XXY= -6.4884 XXZ= 2.0385 XZZ= -1.0689 YZZ= 4.1118 YYZ= 0.6906 XYZ= -2.3894 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -967.8040 YYYY= -360.2713 ZZZZ= -314.0664 XXXY= 6.7673 XXXZ= -12.6321 YYYX= -0.8783 YYYZ= -3.4070 ZZZX= 4.6985 ZZZY= -5.2316 XXYY= -228.3449 XXZZ= -221.3871 YYZZ= -109.9557 XXYZ= 9.2461 YYXZ= -2.5871 ZZXY= 1.2701 N-N= 5.230772124039D+02 E-N=-2.126309665845D+03 KE= 4.593051735088D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00046 0.52007 0.18558 0.17348 2 H(1) -0.00016 -0.70046 -0.24994 -0.23365 3 H(1) -0.00007 -0.32996 -0.11774 -0.11006 4 H(1) -0.00002 -0.07997 -0.02853 -0.02667 5 C(13) -0.00181 -2.03875 -0.72748 -0.68006 6 C(13) 0.01603 18.02581 6.43206 6.01276 7 H(1) 0.00997 44.57844 15.90670 14.86977 8 H(1) -0.00015 -0.68867 -0.24573 -0.22972 9 C(13) 0.07342 82.53608 29.45093 27.53107 10 H(1) -0.01101 -49.21277 -17.56034 -16.41561 11 C(13) 0.00208 2.33970 0.83486 0.78044 12 H(1) 0.01250 55.88026 19.93947 18.63965 13 H(1) 0.00227 10.14680 3.62063 3.38461 14 H(1) 0.00133 5.95373 2.12444 1.98595 15 C(13) -0.00069 -0.77584 -0.27684 -0.25879 16 H(1) -0.00002 -0.07440 -0.02655 -0.02482 17 H(1) -0.00022 -1.00139 -0.35732 -0.33403 18 H(1) -0.00004 -0.16429 -0.05862 -0.05480 19 O(17) 0.01354 -8.20766 -2.92870 -2.73778 20 O(17) 0.04996 -30.28832 -10.80763 -10.10310 21 O(17) 0.00492 -2.98426 -1.06486 -0.99544 22 H(1) 0.00064 2.86846 1.02354 0.95681 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001814 -0.002346 0.000532 2 Atom 0.000925 -0.001946 0.001021 3 Atom 0.001031 -0.003499 0.002469 4 Atom 0.004038 -0.002685 -0.001353 5 Atom 0.009848 -0.007931 -0.001917 6 Atom -0.008776 -0.013094 0.021870 7 Atom -0.002796 0.002166 0.000630 8 Atom -0.004191 -0.005058 0.009249 9 Atom -0.252880 0.297179 -0.044299 10 Atom 0.023257 0.023204 -0.046461 11 Atom 0.014964 -0.013925 -0.001039 12 Atom 0.002349 -0.001920 -0.000430 13 Atom 0.012480 -0.005497 -0.006983 14 Atom -0.000644 -0.002408 0.003053 15 Atom 0.002540 -0.000325 -0.002214 16 Atom 0.000285 0.002636 -0.002921 17 Atom 0.001252 0.000130 -0.001382 18 Atom 0.001976 0.000282 -0.002258 19 Atom 0.265543 -0.123567 -0.141976 20 Atom 0.835712 -0.255432 -0.580280 21 Atom -0.223130 0.336569 -0.113440 22 Atom 0.009056 -0.002073 -0.006983 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002928 0.007200 -0.002445 2 Atom -0.000117 0.002885 0.000614 3 Atom -0.002417 0.005989 -0.001926 4 Atom -0.000070 0.002559 0.000119 5 Atom -0.000897 -0.007233 0.009691 6 Atom 0.005333 0.015196 0.019632 7 Atom 0.002200 0.004830 0.005106 8 Atom -0.001478 0.006262 -0.000032 9 Atom -0.163069 -0.110785 0.398631 10 Atom -0.108683 -0.087417 0.086162 11 Atom -0.003965 -0.020120 0.002553 12 Atom -0.001791 -0.006282 0.002762 13 Atom 0.002500 -0.001000 0.000227 14 Atom 0.004368 -0.008351 -0.005277 15 Atom 0.002560 0.000005 0.001596 16 Atom 0.003446 -0.000470 0.000063 17 Atom 0.002205 0.001074 0.001308 18 Atom 0.002977 0.000002 0.000317 19 Atom -0.251315 -0.133250 0.090056 20 Atom -1.140431 -0.856696 0.531781 21 Atom -0.069698 -0.040771 0.283076 22 Atom 0.009500 -0.015730 -0.010533 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0061 -0.814 -0.290 -0.272 -0.6859 -0.0633 0.7250 1 C(13) Bbb -0.0035 -0.476 -0.170 -0.159 0.1795 0.9507 0.2529 Bcc 0.0096 1.290 0.460 0.430 0.7052 -0.3036 0.6407 Baa -0.0025 -1.309 -0.467 -0.437 0.4616 0.7249 -0.5113 2 H(1) Bbb -0.0014 -0.761 -0.272 -0.254 -0.5500 0.6861 0.4762 Bcc 0.0039 2.070 0.739 0.691 0.6960 0.0614 0.7154 Baa -0.0048 -2.556 -0.912 -0.852 0.6425 0.6822 -0.3491 3 H(1) Bbb -0.0038 -2.008 -0.716 -0.670 -0.4045 0.6888 0.6017 Bcc 0.0086 4.563 1.628 1.522 0.6509 -0.2453 0.7184 Baa -0.0027 -1.460 -0.521 -0.487 0.1333 0.9355 -0.3273 4 H(1) Bbb -0.0023 -1.240 -0.442 -0.413 -0.3458 0.3534 0.8692 Bcc 0.0051 2.699 0.963 0.900 0.9288 -0.0027 0.3706 Baa -0.0156 -2.095 -0.748 -0.699 -0.1498 0.7681 -0.6226 5 C(13) Bbb 0.0010 0.137 0.049 0.046 0.5473 0.5889 0.5948 Bcc 0.0146 1.958 0.699 0.653 0.8234 -0.2516 -0.5086 Baa -0.0221 -2.968 -1.059 -0.990 0.1577 0.8803 -0.4474 6 C(13) Bbb -0.0143 -1.914 -0.683 -0.639 0.9289 -0.2859 -0.2353 Bcc 0.0364 4.882 1.742 1.629 0.3350 0.3785 0.8628 Baa -0.0064 -3.434 -1.225 -1.146 0.7389 0.1940 -0.6453 7 H(1) Bbb -0.0022 -1.187 -0.423 -0.396 -0.5434 0.7379 -0.4003 Bcc 0.0087 4.621 1.649 1.541 0.3984 0.6464 0.6507 Baa -0.0074 -3.970 -1.417 -1.324 0.8116 0.4991 -0.3035 8 H(1) Bbb -0.0043 -2.290 -0.817 -0.764 -0.4533 0.8658 0.2117 Bcc 0.0117 6.261 2.234 2.088 0.3685 -0.0342 0.9290 Baa -0.3079 -41.321 -14.744 -13.783 0.2535 -0.4836 0.8378 9 C(13) Bbb -0.2974 -39.915 -14.243 -13.314 0.9411 0.3237 -0.0979 Bcc 0.6054 81.235 28.987 27.097 -0.2239 0.8132 0.5372 Baa -0.1090 -58.168 -20.756 -19.403 0.3441 -0.2974 0.8906 10 H(1) Bbb -0.0854 -45.580 -16.264 -15.204 0.6952 0.7183 -0.0287 Bcc 0.1944 103.748 37.020 34.607 0.6311 -0.6290 -0.4540 Baa -0.0147 -1.977 -0.705 -0.659 0.5560 0.3580 0.7501 11 C(13) Bbb -0.0144 -1.932 -0.689 -0.644 -0.1181 0.9273 -0.3551 Bcc 0.0291 3.909 1.395 1.304 0.8227 -0.1088 -0.5579 Baa -0.0058 -3.101 -1.106 -1.034 0.5361 -0.3103 0.7850 12 H(1) Bbb -0.0025 -1.355 -0.484 -0.452 0.4211 0.9043 0.0699 Bcc 0.0084 4.456 1.590 1.486 0.7316 -0.2931 -0.6155 Baa -0.0071 -3.804 -1.357 -1.269 0.0822 -0.2593 0.9623 13 H(1) Bbb -0.0057 -3.061 -1.092 -1.021 -0.1165 0.9564 0.2677 Bcc 0.0129 6.865 2.450 2.290 0.9898 0.1341 -0.0483 Baa -0.0074 -3.923 -1.400 -1.309 0.7904 -0.0463 0.6108 14 H(1) Bbb -0.0055 -2.925 -1.044 -0.976 -0.2175 0.9110 0.3505 Bcc 0.0128 6.848 2.444 2.284 -0.5727 -0.4099 0.7100 Baa -0.0035 -0.464 -0.166 -0.155 0.2534 -0.5954 0.7624 15 C(13) Bbb -0.0007 -0.093 -0.033 -0.031 -0.4813 0.6061 0.6333 Bcc 0.0041 0.557 0.199 0.186 0.8391 0.5275 0.1329 Baa -0.0031 -1.662 -0.593 -0.554 0.3471 -0.2180 0.9122 16 H(1) Bbb -0.0020 -1.063 -0.379 -0.355 0.7346 -0.5414 -0.4089 Bcc 0.0051 2.725 0.972 0.909 0.5830 0.8120 -0.0278 Baa -0.0022 -1.151 -0.411 -0.384 0.1181 -0.5764 0.8086 17 H(1) Bbb -0.0014 -0.730 -0.260 -0.243 0.6696 -0.5551 -0.4935 Bcc 0.0035 1.881 0.671 0.627 0.7333 0.5997 0.3204 Baa -0.0024 -1.284 -0.458 -0.428 0.2787 -0.4109 0.8681 18 H(1) Bbb -0.0018 -0.972 -0.347 -0.324 -0.5360 0.6835 0.4956 Bcc 0.0042 2.257 0.805 0.753 0.7969 0.6034 0.0297 Baa -0.2536 18.354 6.549 6.122 0.3546 0.8879 -0.2929 19 O(17) Bbb -0.1793 12.978 4.631 4.329 0.3639 0.1575 0.9180 Bcc 0.4330 -31.331 -11.180 -10.451 0.8613 -0.4322 -0.2673 Baa -0.9849 71.270 25.431 23.773 0.5383 0.2564 0.8028 20 O(17) Bbb -0.9704 70.216 25.055 23.421 0.3024 0.8304 -0.4680 Bcc 1.9553 -141.485 -50.485 -47.194 0.7866 -0.4947 -0.3695 Baa -0.2521 18.242 6.509 6.085 0.3052 -0.3831 0.8718 21 O(17) Bbb -0.2303 16.661 5.945 5.557 0.9455 0.2309 -0.2296 Bcc 0.4824 -34.903 -12.454 -11.642 -0.1134 0.8944 0.4327 Baa -0.0181 -9.652 -3.444 -3.220 0.3792 0.3408 0.8603 22 H(1) Bbb -0.0074 -3.953 -1.411 -1.319 -0.5560 0.8270 -0.0825 Bcc 0.0255 13.605 4.855 4.538 0.7396 0.4470 -0.5031 --------------------------------------------------------------------------------- 1\1\GINC-NODE213\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\08-Mar-2018\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,2.0637311795,-0.8008609714,0.9681883436\H,2.27102076,-0. 3874572047,1.9558509215\H,1.5970050901,-1.7765908479,1.0889553448\H,3. 0067821045,-0.9253549993,0.4367677502\C,1.1415244786,0.1308582644,0.19 93575883\C,-0.2015539619,0.3522393296,0.9524024403\H,-0.2586173865,1.3 844492597,1.3067190513\H,-0.2473674873,-0.3006237164,1.8229089502\C,-1 .4166268646,0.0632055622,0.0888391468\H,-0.9523853704,-1.0280506196,-0 .453744808\C,-2.7114993272,-0.1933742261,0.8010054335\H,-3.0341137973, 0.7040972961,1.3362322286\H,-3.4881128248,-0.459097041,0.0864560271\H, -2.6002707205,-1.0012204218,1.522214773\C,1.8318317878,1.4436976367,-0 .1353208538\H,1.1603556275,2.1213777436,-0.6632879818\H,2.1528938382,1 .9335941619,0.7832394187\H,2.7084594517,1.2638535587,-0.7565214852\O,0 .8400574349,-0.4323333876,-1.0954420562\O,0.0690203535,-1.5737108354,- 0.9367500434\O,-1.5992534641,0.9356694566,-0.963962424\H,-0.7798339018 ,0.9580790015,-1.4716707654\\Version=EM64L-G09RevD.01\State=2-A\HF=-46 2.0153748\S2=0.757904\S2-1=0.\S2A=0.750032\RMSD=7.474e-09\RMSF=5.109e- 06\Dipole=0.2240364,0.5641591,1.0592727\Quadrupole=1.7593882,-1.502087 6,-0.2573006,2.695544,-0.9410719,-1.7304079\PG=C01 [X(C6H13O3)]\\@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 9 days 4 hours 58 minutes 1.6 seconds. File lengths (MBytes): RWF= 1226 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 22:44:29 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: "c5t-oh-avtz-15-ts06.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,2.0637311795,-0.8008609714,0.9681883436 H,0,2.27102076,-0.3874572047,1.9558509215 H,0,1.5970050901,-1.7765908479,1.0889553448 H,0,3.0067821045,-0.9253549993,0.4367677502 C,0,1.1415244786,0.1308582644,0.1993575883 C,0,-0.2015539619,0.3522393296,0.9524024403 H,0,-0.2586173865,1.3844492597,1.3067190513 H,0,-0.2473674873,-0.3006237164,1.8229089502 C,0,-1.4166268646,0.0632055622,0.0888391468 H,0,-0.9523853704,-1.0280506196,-0.453744808 C,0,-2.7114993272,-0.1933742261,0.8010054335 H,0,-3.0341137973,0.7040972961,1.3362322286 H,0,-3.4881128248,-0.459097041,0.0864560271 H,0,-2.6002707205,-1.0012204218,1.522214773 C,0,1.8318317878,1.4436976367,-0.1353208538 H,0,1.1603556275,2.1213777436,-0.6632879818 H,0,2.1528938382,1.9335941619,0.7832394187 H,0,2.7084594517,1.2638535587,-0.7565214852 O,0,0.8400574349,-0.4323333876,-1.0954420562 O,0,0.0690203535,-1.5737108354,-0.9367500434 O,0,-1.5992534641,0.9356694566,-0.963962424 H,0,-0.7798339018,0.9580790015,-1.4716707654 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5198 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5556 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5206 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4438 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0928 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5184 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.3041 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4999 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.3795 calculate D2E/DX2 analytically ! ! R14 R(10,20) 1.2547 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0936 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0886 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0904 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0894 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0894 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.3865 calculate D2E/DX2 analytically ! ! R22 R(21,22) 0.9642 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7155 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.693 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.9436 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8352 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.2153 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.396 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.4851 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.4191 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 109.9524 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.0636 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.0207 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 103.5441 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.6608 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.7511 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 112.8603 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.75 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.8079 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.8668 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 96.375 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 116.9591 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 114.8087 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 111.2059 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 105.0004 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 110.8713 calculate D2E/DX2 analytically ! ! A25 A(9,10,20) 144.4733 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 110.2835 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 110.2482 calculate D2E/DX2 analytically ! ! A28 A(9,11,14) 110.6887 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.1318 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.3541 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 109.0691 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.3226 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 109.6618 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 110.3835 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 108.0758 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.7874 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.5354 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 109.547 calculate D2E/DX2 analytically ! ! A39 A(10,20,19) 97.9757 calculate D2E/DX2 analytically ! ! A40 A(9,21,22) 107.701 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -58.7963 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 67.2219 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -178.5706 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 61.0292 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -172.9526 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -58.7451 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -178.7079 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -52.6898 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 61.5177 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 111.6655 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -6.5155 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -126.8568 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -13.9969 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -132.1779 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 107.4809 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -127.4247 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 114.3943 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -5.9469 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -178.4683 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -58.9195 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 60.6108 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -52.7698 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 66.779 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -173.6907 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 63.3975 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -177.0538 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -57.5234 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 67.4773 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -54.3829 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -173.3744 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 42.8882 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 160.6095 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -66.901 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 164.8473 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -77.4313 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) 55.0581 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -78.5264 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 39.1949 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 171.6844 calculate D2E/DX2 analytically ! ! D40 D(6,9,10,20) -40.3556 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,20) -162.5407 calculate D2E/DX2 analytically ! ! D42 D(21,9,10,20) 77.4862 calculate D2E/DX2 analytically ! ! D43 D(6,9,11,12) 64.8251 calculate D2E/DX2 analytically ! ! D44 D(6,9,11,13) -175.8366 calculate D2E/DX2 analytically ! ! D45 D(6,9,11,14) -55.0703 calculate D2E/DX2 analytically ! ! D46 D(10,9,11,12) 174.1524 calculate D2E/DX2 analytically ! ! D47 D(10,9,11,13) -66.5094 calculate D2E/DX2 analytically ! ! D48 D(10,9,11,14) 54.257 calculate D2E/DX2 analytically ! ! D49 D(21,9,11,12) -69.4205 calculate D2E/DX2 analytically ! ! D50 D(21,9,11,13) 49.9177 calculate D2E/DX2 analytically ! ! D51 D(21,9,11,14) 170.6841 calculate D2E/DX2 analytically ! ! D52 D(6,9,21,22) 53.647 calculate D2E/DX2 analytically ! ! D53 D(10,9,21,22) -50.8603 calculate D2E/DX2 analytically ! ! D54 D(11,9,21,22) -171.0555 calculate D2E/DX2 analytically ! ! D55 D(9,10,20,19) -14.8758 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,10) 65.2096 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 2.063731 -0.800861 0.968188 2 1 0 2.271021 -0.387457 1.955851 3 1 0 1.597005 -1.776591 1.088955 4 1 0 3.006782 -0.925355 0.436768 5 6 0 1.141524 0.130858 0.199358 6 6 0 -0.201554 0.352239 0.952402 7 1 0 -0.258617 1.384449 1.306719 8 1 0 -0.247367 -0.300624 1.822909 9 6 0 -1.416627 0.063206 0.088839 10 1 0 -0.952385 -1.028051 -0.453745 11 6 0 -2.711499 -0.193374 0.801005 12 1 0 -3.034114 0.704097 1.336232 13 1 0 -3.488113 -0.459097 0.086456 14 1 0 -2.600271 -1.001220 1.522215 15 6 0 1.831832 1.443698 -0.135321 16 1 0 1.160356 2.121378 -0.663288 17 1 0 2.152894 1.933594 0.783239 18 1 0 2.708459 1.263854 -0.756521 19 8 0 0.840057 -0.432333 -1.095442 20 8 0 0.069020 -1.573711 -0.936750 21 8 0 -1.599253 0.935669 -0.963962 22 1 0 -0.779834 0.958079 -1.471671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090573 0.000000 3 H 1.088332 1.770734 0.000000 4 H 1.089611 1.771523 1.771277 0.000000 5 C 1.519759 2.151669 2.153418 2.156649 0.000000 6 C 2.541930 2.769059 2.790229 3.491640 1.555618 7 H 3.206788 3.155962 3.671911 4.093268 2.181315 8 H 2.514351 2.523389 2.473636 3.591819 2.179706 9 C 3.692257 4.157833 3.669749 4.545861 2.561431 10 H 3.342225 4.075151 3.072398 4.059380 2.480740 11 C 4.816619 5.118285 4.599206 5.776436 3.913170 12 H 5.328075 5.451593 5.259489 6.321121 4.365437 13 H 5.631805 6.055360 5.347824 6.521026 4.668440 14 H 4.701064 4.928917 4.290226 5.711654 4.127055 15 C 2.511882 2.814074 3.453151 2.705588 1.520553 16 H 3.466595 3.793115 4.295949 3.728538 2.169488 17 H 2.742153 2.603123 3.764033 3.003791 2.147939 18 H 2.766468 3.205487 3.726314 2.511089 2.157004 19 O 2.427295 3.370469 2.674246 2.699154 1.443805 20 O 2.864430 3.824022 2.545463 3.307168 2.312263 21 O 4.490679 5.025435 4.667644 5.161494 3.084299 22 H 4.139160 4.781850 4.436732 4.639819 2.677358 6 7 8 9 10 6 C 0.000000 7 H 1.092819 0.000000 8 H 1.089087 1.762399 0.000000 9 C 1.518448 2.137733 2.122861 0.000000 10 H 2.108601 3.066057 2.491857 1.304131 0.000000 11 C 2.573022 2.960051 2.669782 1.499903 2.316369 12 H 2.880022 2.857819 3.002045 2.140793 3.246220 13 H 3.494224 3.913738 3.680056 2.136319 2.654325 14 H 2.812540 3.349806 2.473339 2.142097 2.573065 15 C 2.551290 2.540269 3.346698 3.536734 3.736683 16 H 2.755922 2.537218 3.745524 3.382692 3.798221 17 H 2.841254 2.528038 3.440043 4.089257 4.465896 18 H 3.495660 3.615944 4.223501 4.378644 4.329698 19 O 2.427792 3.205958 3.117148 2.596287 1.994870 20 O 2.711345 3.727092 3.055580 2.436899 1.254715 21 O 2.442623 2.674828 3.335067 1.379470 2.129544 22 H 2.564679 2.858830 3.566806 1.908270 2.238450 11 12 13 14 15 11 C 0.000000 12 H 1.093619 0.000000 13 H 1.088264 1.766657 0.000000 14 H 1.088637 1.769440 1.773010 0.000000 15 C 4.919204 5.137110 5.654346 5.326216 0.000000 16 H 4.742731 4.858018 5.369285 5.354377 1.090358 17 H 5.309108 5.359339 6.166963 5.634873 1.089418 18 H 5.824548 6.137597 6.486654 6.205305 1.089362 19 O 4.033258 4.713143 4.486720 4.360231 2.329150 20 O 3.557585 4.470380 3.865554 3.674149 3.585324 21 O 2.372118 2.720909 2.572264 3.306759 3.566102 22 H 3.197223 3.609793 3.430878 4.014498 2.973626 16 17 18 19 20 16 H 0.000000 17 H 1.764323 0.000000 18 H 1.772192 1.768635 0.000000 19 O 2.609749 3.294024 2.546143 0.000000 20 O 3.862573 4.427424 3.879548 1.386515 0.000000 21 O 3.018568 4.257602 4.325174 2.799814 3.013448 22 H 2.402308 3.825852 3.573951 2.167681 2.723353 21 22 21 O 0.000000 22 H 0.964219 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 2.068714 -0.833552 0.916147 2 1 0 2.273946 -0.473934 1.925059 3 1 0 1.610810 -1.818606 0.982931 4 1 0 3.011966 -0.919879 0.377561 5 6 0 1.137083 0.131273 0.201416 6 6 0 -0.206677 0.298437 0.967126 7 1 0 -0.272271 1.308777 1.378422 8 1 0 -0.245322 -0.402247 1.799987 9 6 0 -1.420548 0.047117 0.090177 10 1 0 -0.947576 -1.008073 -0.512839 11 6 0 -2.711953 -0.260215 0.788409 12 1 0 -3.041606 0.603169 1.373131 13 1 0 -3.487347 -0.492654 0.061047 14 1 0 -2.592436 -1.105929 1.463400 15 6 0 1.815240 1.466795 -0.060431 16 1 0 1.136959 2.166810 -0.549097 17 1 0 2.133453 1.907643 0.883617 18 1 0 2.692414 1.329613 -0.691665 19 8 0 0.838502 -0.361638 -1.122390 20 8 0 0.077821 -1.516894 -1.026621 21 8 0 -1.612566 0.975168 -0.912215 22 1 0 -0.794198 1.033091 -1.418808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4308423 1.1784868 1.1371993 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 523.0919855661 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 523.0772124039 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.64D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-ts06.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 = 0.7579 S= 0.5039 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) = -462.015374834 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.11825522D+03 **** Warning!!: The largest beta MO coefficient is 0.12138883D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 8.26D+01 3.00D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.33D+01 3.93D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 6.60D-01 1.24D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.00D-02 8.79D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.16D-04 8.09D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.28D-06 6.79D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.65D-08 7.94D-06. 48 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.85D-10 8.02D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.93D-12 9.80D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.19D-14 6.89D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.40D-15 2.74D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.86D-15 2.49D-09. 3 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 1.37D-15 3.00D-09. 3 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 8.40D-16 2.26D-09. 3 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 9.21D-16 1.77D-09. 3 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 2.71D-15 3.13D-09. 3 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 3.22D-15 3.26D-09. 3 vectors produced by pass 17 Test12= 7.16D-14 1.45D-09 XBig12= 2.54D-15 2.34D-09. 3 vectors produced by pass 18 Test12= 7.16D-14 1.45D-09 XBig12= 5.29D-15 3.39D-09. 3 vectors produced by pass 19 Test12= 7.16D-14 1.45D-09 XBig12= 7.71D-15 5.54D-09. 3 vectors produced by pass 20 Test12= 7.16D-14 1.45D-09 XBig12= 3.68D-15 3.02D-09. 2 vectors produced by pass 21 Test12= 7.16D-14 1.45D-09 XBig12= 5.15D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 552 with 69 vectors. Isotropic polarizability for W= 0.000000 94.54 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.32096 -19.30081 -19.27767 -10.36259 -10.36179 Alpha occ. eigenvalues -- -10.30017 -10.28933 -10.28805 -10.27988 -1.24456 Alpha occ. eigenvalues -- -1.16106 -0.99429 -0.91078 -0.86449 -0.80808 Alpha occ. eigenvalues -- -0.80365 -0.70302 -0.68070 -0.64554 -0.59251 Alpha occ. eigenvalues -- -0.57526 -0.56301 -0.55189 -0.51800 -0.51485 Alpha occ. eigenvalues -- -0.50640 -0.48865 -0.48635 -0.47659 -0.46463 Alpha occ. eigenvalues -- -0.46287 -0.44705 -0.42887 -0.42393 -0.38822 Alpha occ. eigenvalues -- -0.35121 -0.29184 Alpha virt. eigenvalues -- 0.02712 0.03317 0.03718 0.04072 0.05171 Alpha virt. eigenvalues -- 0.05358 0.05516 0.05950 0.06722 0.07402 Alpha virt. eigenvalues -- 0.07866 0.08132 0.08919 0.09628 0.10477 Alpha virt. eigenvalues -- 0.11162 0.11381 0.11790 0.12152 0.12736 Alpha virt. eigenvalues -- 0.13058 0.13560 0.13860 0.14002 0.14346 Alpha virt. eigenvalues -- 0.14466 0.14710 0.15309 0.15673 0.16529 Alpha virt. eigenvalues -- 0.16733 0.17126 0.17682 0.18063 0.18870 Alpha virt. eigenvalues -- 0.19684 0.20334 0.20869 0.21066 0.22030 Alpha virt. eigenvalues -- 0.22127 0.22765 0.23282 0.23719 0.24349 Alpha virt. eigenvalues -- 0.24517 0.24613 0.25636 0.25916 0.26077 Alpha virt. eigenvalues -- 0.27006 0.27596 0.28196 0.28581 0.28766 Alpha virt. eigenvalues -- 0.28994 0.29585 0.29773 0.30839 0.31186 Alpha virt. eigenvalues -- 0.32040 0.32276 0.33097 0.33362 0.33835 Alpha virt. eigenvalues -- 0.34377 0.34834 0.35089 0.35699 0.35978 Alpha virt. eigenvalues -- 0.36356 0.36954 0.37515 0.37724 0.38326 Alpha virt. eigenvalues -- 0.38460 0.39056 0.39272 0.39639 0.39997 Alpha virt. eigenvalues -- 0.40308 0.40590 0.41391 0.41616 0.41664 Alpha virt. eigenvalues -- 0.42128 0.43000 0.43416 0.43876 0.44360 Alpha virt. eigenvalues -- 0.44600 0.44752 0.45355 0.45996 0.46538 Alpha virt. eigenvalues -- 0.46958 0.47684 0.47982 0.48145 0.48824 Alpha virt. eigenvalues -- 0.49494 0.50204 0.50393 0.51303 0.51568 Alpha virt. eigenvalues -- 0.51817 0.52114 0.52477 0.53077 0.53826 Alpha virt. eigenvalues -- 0.54455 0.55061 0.55268 0.55996 0.56268 Alpha virt. eigenvalues -- 0.57058 0.57282 0.57764 0.58140 0.58255 Alpha virt. eigenvalues -- 0.59902 0.60368 0.60704 0.61129 0.61621 Alpha virt. eigenvalues -- 0.61930 0.62408 0.62973 0.63492 0.63954 Alpha virt. eigenvalues -- 0.64667 0.64970 0.66522 0.67011 0.67836 Alpha virt. eigenvalues -- 0.68679 0.69264 0.70120 0.70740 0.71814 Alpha virt. eigenvalues -- 0.72518 0.72719 0.74064 0.74163 0.75028 Alpha virt. eigenvalues -- 0.75168 0.76105 0.76952 0.78083 0.78308 Alpha virt. eigenvalues -- 0.78754 0.79429 0.79878 0.80781 0.81585 Alpha virt. eigenvalues -- 0.81942 0.82966 0.83467 0.83780 0.84677 Alpha virt. eigenvalues -- 0.85333 0.85804 0.86215 0.86803 0.87411 Alpha virt. eigenvalues -- 0.88129 0.88322 0.88499 0.89597 0.89936 Alpha virt. eigenvalues -- 0.90278 0.91485 0.91918 0.92554 0.93030 Alpha virt. eigenvalues -- 0.93509 0.93785 0.94519 0.95246 0.95914 Alpha virt. eigenvalues -- 0.96211 0.97017 0.97299 0.97964 0.98333 Alpha virt. eigenvalues -- 0.98993 0.99801 1.00337 1.01178 1.01698 Alpha virt. eigenvalues -- 1.02048 1.02459 1.02678 1.04764 1.05678 Alpha virt. eigenvalues -- 1.06159 1.06778 1.07508 1.07913 1.08948 Alpha virt. eigenvalues -- 1.09243 1.10714 1.11030 1.11670 1.11713 Alpha virt. eigenvalues -- 1.12185 1.12705 1.13888 1.14234 1.14737 Alpha virt. eigenvalues -- 1.15036 1.15859 1.16290 1.17567 1.18252 Alpha virt. eigenvalues -- 1.18938 1.19362 1.20430 1.20792 1.21022 Alpha virt. eigenvalues -- 1.22107 1.22606 1.23205 1.23825 1.24006 Alpha virt. eigenvalues -- 1.25885 1.26408 1.26792 1.28006 1.29094 Alpha virt. eigenvalues -- 1.29613 1.30448 1.30968 1.31602 1.32478 Alpha virt. eigenvalues -- 1.33563 1.34394 1.35463 1.36205 1.36845 Alpha virt. eigenvalues -- 1.37485 1.38378 1.38500 1.39092 1.40730 Alpha virt. eigenvalues -- 1.41369 1.42057 1.42886 1.43260 1.43833 Alpha virt. eigenvalues -- 1.44160 1.44630 1.45593 1.46457 1.47533 Alpha virt. eigenvalues -- 1.47899 1.48547 1.49033 1.50234 1.50560 Alpha virt. eigenvalues -- 1.51703 1.52614 1.53408 1.54090 1.55348 Alpha virt. eigenvalues -- 1.55772 1.56293 1.56381 1.57195 1.57509 Alpha virt. eigenvalues -- 1.58168 1.58768 1.59078 1.59561 1.60097 Alpha virt. eigenvalues -- 1.60960 1.61625 1.62186 1.63227 1.63776 Alpha virt. eigenvalues -- 1.64391 1.64726 1.65659 1.66093 1.66699 Alpha virt. eigenvalues -- 1.67287 1.67959 1.68366 1.70408 1.70554 Alpha virt. eigenvalues -- 1.71032 1.71268 1.72183 1.73120 1.73851 Alpha virt. eigenvalues -- 1.74464 1.75776 1.76170 1.76729 1.77131 Alpha virt. eigenvalues -- 1.77820 1.78534 1.79516 1.80109 1.80405 Alpha virt. eigenvalues -- 1.81244 1.83474 1.83947 1.85084 1.85652 Alpha virt. eigenvalues -- 1.86066 1.86762 1.87602 1.88667 1.89385 Alpha virt. eigenvalues -- 1.90323 1.90666 1.91481 1.92839 1.93175 Alpha virt. eigenvalues -- 1.94494 1.94775 1.96444 1.96556 1.98215 Alpha virt. eigenvalues -- 1.98666 1.99077 2.00852 2.02628 2.03011 Alpha virt. eigenvalues -- 2.03749 2.04906 2.05104 2.05744 2.06735 Alpha virt. eigenvalues -- 2.07946 2.08873 2.10123 2.11438 2.12085 Alpha virt. eigenvalues -- 2.12708 2.13505 2.15028 2.15853 2.16811 Alpha virt. eigenvalues -- 2.18601 2.19202 2.19581 2.20277 2.21228 Alpha virt. eigenvalues -- 2.21465 2.22416 2.23698 2.24060 2.27199 Alpha virt. eigenvalues -- 2.27374 2.28549 2.29671 2.30508 2.31733 Alpha virt. eigenvalues -- 2.33578 2.34671 2.36134 2.37276 2.39093 Alpha virt. eigenvalues -- 2.40977 2.41392 2.42730 2.44313 2.47302 Alpha virt. eigenvalues -- 2.48142 2.48999 2.49696 2.50366 2.53133 Alpha virt. eigenvalues -- 2.54202 2.56651 2.59261 2.59729 2.61450 Alpha virt. eigenvalues -- 2.64185 2.64988 2.67245 2.67810 2.70488 Alpha virt. eigenvalues -- 2.71302 2.71965 2.73093 2.77865 2.78878 Alpha virt. eigenvalues -- 2.81425 2.83387 2.85395 2.88005 2.88525 Alpha virt. eigenvalues -- 2.90972 2.92115 2.92772 2.93411 2.94455 Alpha virt. eigenvalues -- 2.95837 2.99180 3.00102 3.02006 3.06552 Alpha virt. eigenvalues -- 3.07613 3.09002 3.09448 3.13184 3.15741 Alpha virt. eigenvalues -- 3.16223 3.18681 3.20410 3.20574 3.23175 Alpha virt. eigenvalues -- 3.27028 3.27424 3.28585 3.30815 3.31616 Alpha virt. eigenvalues -- 3.33399 3.34976 3.37370 3.37740 3.38604 Alpha virt. eigenvalues -- 3.40034 3.40984 3.42684 3.43875 3.44369 Alpha virt. eigenvalues -- 3.46056 3.47160 3.48453 3.49069 3.50535 Alpha virt. eigenvalues -- 3.51528 3.51991 3.52924 3.53802 3.54431 Alpha virt. eigenvalues -- 3.54842 3.56445 3.58630 3.59615 3.60139 Alpha virt. eigenvalues -- 3.60526 3.62018 3.63349 3.64184 3.65050 Alpha virt. eigenvalues -- 3.65714 3.66867 3.67195 3.69395 3.70266 Alpha virt. eigenvalues -- 3.71071 3.72733 3.73938 3.75086 3.75447 Alpha virt. eigenvalues -- 3.75990 3.76696 3.78277 3.79494 3.80418 Alpha virt. eigenvalues -- 3.82460 3.82889 3.84623 3.86785 3.87973 Alpha virt. eigenvalues -- 3.88773 3.90341 3.91245 3.92460 3.92874 Alpha virt. eigenvalues -- 3.94396 3.95181 3.96568 3.97514 3.98280 Alpha virt. eigenvalues -- 3.99480 4.00243 4.01088 4.02953 4.03097 Alpha virt. eigenvalues -- 4.03889 4.04843 4.05139 4.07024 4.08859 Alpha virt. eigenvalues -- 4.09140 4.10458 4.11226 4.13071 4.13745 Alpha virt. eigenvalues -- 4.15436 4.17717 4.17834 4.18601 4.19454 Alpha virt. eigenvalues -- 4.20563 4.22636 4.23537 4.25103 4.26521 Alpha virt. eigenvalues -- 4.28989 4.29355 4.30814 4.32324 4.32966 Alpha virt. eigenvalues -- 4.34409 4.36687 4.38440 4.40593 4.41206 Alpha virt. eigenvalues -- 4.42564 4.43347 4.45137 4.46553 4.49373 Alpha virt. eigenvalues -- 4.50740 4.52926 4.53215 4.53871 4.55648 Alpha virt. eigenvalues -- 4.58647 4.58956 4.60649 4.60912 4.62868 Alpha virt. eigenvalues -- 4.63123 4.63690 4.64951 4.65683 4.67197 Alpha virt. eigenvalues -- 4.67453 4.69086 4.71253 4.72922 4.73783 Alpha virt. eigenvalues -- 4.74733 4.76682 4.79086 4.80742 4.82353 Alpha virt. eigenvalues -- 4.83282 4.83666 4.85310 4.87050 4.88076 Alpha virt. eigenvalues -- 4.90731 4.91326 4.94720 4.95397 4.97418 Alpha virt. eigenvalues -- 4.98455 4.99448 5.00397 5.02703 5.02887 Alpha virt. eigenvalues -- 5.04659 5.06581 5.06813 5.08069 5.09122 Alpha virt. eigenvalues -- 5.10061 5.12406 5.14570 5.14757 5.16939 Alpha virt. eigenvalues -- 5.17169 5.19862 5.22012 5.23428 5.23855 Alpha virt. eigenvalues -- 5.25310 5.27579 5.27899 5.29531 5.30594 Alpha virt. eigenvalues -- 5.33003 5.35021 5.36183 5.36922 5.39279 Alpha virt. eigenvalues -- 5.39859 5.40769 5.44116 5.44691 5.46278 Alpha virt. eigenvalues -- 5.49552 5.50174 5.50552 5.52458 5.53702 Alpha virt. eigenvalues -- 5.55767 5.58391 5.59788 5.61557 5.65169 Alpha virt. eigenvalues -- 5.66618 5.73096 5.73970 5.78795 5.81508 Alpha virt. eigenvalues -- 5.84085 5.86335 5.87447 5.90662 5.91343 Alpha virt. eigenvalues -- 5.92329 5.94311 5.95756 5.97182 5.98870 Alpha virt. eigenvalues -- 6.00819 6.04682 6.07679 6.12508 6.14085 Alpha virt. eigenvalues -- 6.19694 6.32571 6.37066 6.40177 6.41792 Alpha virt. eigenvalues -- 6.42983 6.51651 6.54135 6.55631 6.58313 Alpha virt. eigenvalues -- 6.59832 6.63301 6.63637 6.64123 6.70170 Alpha virt. eigenvalues -- 6.71280 6.73221 6.76080 6.80245 6.82411 Alpha virt. eigenvalues -- 6.84563 6.86623 6.88379 7.01292 7.05276 Alpha virt. eigenvalues -- 7.06166 7.08607 7.09965 7.13378 7.16280 Alpha virt. eigenvalues -- 7.20168 7.21947 7.23597 7.24219 7.33720 Alpha virt. eigenvalues -- 7.36809 7.43836 7.48661 7.56717 7.59322 Alpha virt. eigenvalues -- 7.75635 7.82148 7.92122 7.99239 8.10210 Alpha virt. eigenvalues -- 8.33356 8.51194 14.89249 15.64629 16.65402 Alpha virt. eigenvalues -- 17.57370 17.84545 18.20279 18.69331 19.19060 Alpha virt. eigenvalues -- 19.69958 Beta occ. eigenvalues -- -19.31908 -19.28936 -19.27526 -10.36171 -10.35610 Beta occ. eigenvalues -- -10.30000 -10.28934 -10.28809 -10.27982 -1.23137 Beta occ. eigenvalues -- -1.15347 -0.97831 -0.90183 -0.85740 -0.80618 Beta occ. eigenvalues -- -0.80325 -0.69194 -0.67187 -0.63342 -0.58309 Beta occ. eigenvalues -- -0.57058 -0.55834 -0.54603 -0.51097 -0.50498 Beta occ. eigenvalues -- -0.49569 -0.48646 -0.48321 -0.47146 -0.45958 Beta occ. eigenvalues -- -0.45644 -0.43168 -0.42066 -0.41342 -0.37025 Beta occ. eigenvalues -- -0.33426 Beta virt. eigenvalues -- -0.03345 0.02927 0.03428 0.03867 0.04243 Beta virt. eigenvalues -- 0.05284 0.05505 0.05682 0.06125 0.06882 Beta virt. eigenvalues -- 0.07497 0.08019 0.08233 0.09043 0.09856 Beta virt. eigenvalues -- 0.10661 0.11277 0.11519 0.11853 0.12307 Beta virt. eigenvalues -- 0.12918 0.13171 0.13650 0.13987 0.14220 Beta virt. eigenvalues -- 0.14553 0.14575 0.14884 0.15511 0.15858 Beta virt. eigenvalues -- 0.16615 0.16959 0.17291 0.17789 0.18163 Beta virt. eigenvalues -- 0.19021 0.19958 0.20527 0.21073 0.21201 Beta virt. eigenvalues -- 0.22199 0.22345 0.22876 0.23604 0.23865 Beta virt. eigenvalues -- 0.24474 0.24677 0.24735 0.25920 0.26205 Beta virt. eigenvalues -- 0.26256 0.27172 0.27721 0.28323 0.28733 Beta virt. eigenvalues -- 0.28986 0.29321 0.29708 0.29937 0.31196 Beta virt. eigenvalues -- 0.31460 0.32221 0.32352 0.33217 0.33473 Beta virt. eigenvalues -- 0.33962 0.34617 0.34990 0.35195 0.35781 Beta virt. eigenvalues -- 0.36105 0.36509 0.37154 0.37615 0.38019 Beta virt. eigenvalues -- 0.38430 0.38594 0.39160 0.39395 0.39835 Beta virt. eigenvalues -- 0.40040 0.40635 0.40821 0.41558 0.41694 Beta virt. eigenvalues -- 0.41873 0.42272 0.43109 0.43511 0.44069 Beta virt. eigenvalues -- 0.44482 0.44704 0.45032 0.45666 0.46070 Beta virt. eigenvalues -- 0.46682 0.47021 0.47754 0.48126 0.48257 Beta virt. eigenvalues -- 0.48958 0.49659 0.50266 0.50478 0.51388 Beta virt. eigenvalues -- 0.51729 0.51892 0.52386 0.52601 0.53193 Beta virt. eigenvalues -- 0.54085 0.54691 0.55144 0.55410 0.56072 Beta virt. eigenvalues -- 0.56375 0.57142 0.57512 0.57862 0.58326 Beta virt. eigenvalues -- 0.58344 0.59966 0.60487 0.60902 0.61186 Beta virt. eigenvalues -- 0.61716 0.62032 0.62544 0.63071 0.63636 Beta virt. eigenvalues -- 0.64130 0.64731 0.65063 0.66678 0.67149 Beta virt. eigenvalues -- 0.68019 0.68759 0.69324 0.70220 0.70907 Beta virt. eigenvalues -- 0.71906 0.72632 0.72803 0.74098 0.74209 Beta virt. eigenvalues -- 0.75070 0.75273 0.76211 0.77066 0.78163 Beta virt. eigenvalues -- 0.78414 0.78843 0.79530 0.79977 0.80884 Beta virt. eigenvalues -- 0.81646 0.82002 0.83097 0.83596 0.83893 Beta virt. eigenvalues -- 0.84762 0.85375 0.85874 0.86336 0.86871 Beta virt. eigenvalues -- 0.87480 0.88220 0.88407 0.88576 0.89693 Beta virt. eigenvalues -- 0.90050 0.90348 0.91577 0.91999 0.92770 Beta virt. eigenvalues -- 0.93133 0.93561 0.93842 0.94583 0.95320 Beta virt. eigenvalues -- 0.96020 0.96254 0.97049 0.97422 0.98059 Beta virt. eigenvalues -- 0.98496 0.99139 0.99917 1.00537 1.01283 Beta virt. eigenvalues -- 1.01848 1.02217 1.02483 1.02904 1.04834 Beta virt. eigenvalues -- 1.05786 1.06358 1.06833 1.07626 1.07994 Beta virt. eigenvalues -- 1.09120 1.09348 1.10789 1.11116 1.11713 Beta virt. eigenvalues -- 1.11784 1.12259 1.12821 1.13990 1.14318 Beta virt. eigenvalues -- 1.14818 1.15127 1.15912 1.16380 1.17595 Beta virt. eigenvalues -- 1.18346 1.18978 1.19432 1.20482 1.20857 Beta virt. eigenvalues -- 1.21136 1.22218 1.22660 1.23248 1.23895 Beta virt. eigenvalues -- 1.24072 1.25961 1.26475 1.26910 1.28100 Beta virt. eigenvalues -- 1.29208 1.29700 1.30510 1.31045 1.31691 Beta virt. eigenvalues -- 1.32606 1.33622 1.34517 1.35520 1.36264 Beta virt. eigenvalues -- 1.36900 1.37589 1.38437 1.38614 1.39194 Beta virt. eigenvalues -- 1.40824 1.41525 1.42101 1.43024 1.43352 Beta virt. eigenvalues -- 1.43938 1.44326 1.44792 1.45657 1.46520 Beta virt. eigenvalues -- 1.47573 1.47961 1.48627 1.49103 1.50332 Beta virt. eigenvalues -- 1.50644 1.51781 1.52690 1.53479 1.54150 Beta virt. eigenvalues -- 1.55397 1.55875 1.56419 1.56592 1.57329 Beta virt. eigenvalues -- 1.57585 1.58257 1.58884 1.59146 1.59693 Beta virt. eigenvalues -- 1.60159 1.61053 1.61731 1.62278 1.63330 Beta virt. eigenvalues -- 1.63852 1.64444 1.64875 1.65764 1.66186 Beta virt. eigenvalues -- 1.66781 1.67415 1.68098 1.68486 1.70618 Beta virt. eigenvalues -- 1.70695 1.71178 1.71405 1.72335 1.73208 Beta virt. eigenvalues -- 1.74106 1.74571 1.75872 1.76464 1.76815 Beta virt. eigenvalues -- 1.77247 1.77884 1.78621 1.79649 1.80241 Beta virt. eigenvalues -- 1.80713 1.81306 1.83580 1.84062 1.85153 Beta virt. eigenvalues -- 1.85873 1.86156 1.86869 1.87733 1.88770 Beta virt. eigenvalues -- 1.89523 1.90459 1.90758 1.91710 1.93061 Beta virt. eigenvalues -- 1.93280 1.94675 1.94961 1.96562 1.96702 Beta virt. eigenvalues -- 1.98348 1.98838 1.99185 2.01074 2.02760 Beta virt. eigenvalues -- 2.03186 2.03981 2.05066 2.05245 2.05883 Beta virt. eigenvalues -- 2.06849 2.08016 2.09054 2.10322 2.11600 Beta virt. eigenvalues -- 2.12219 2.12770 2.13556 2.15171 2.15974 Beta virt. eigenvalues -- 2.16975 2.18733 2.19335 2.19656 2.20486 Beta virt. eigenvalues -- 2.21385 2.21603 2.22565 2.23797 2.24257 Beta virt. eigenvalues -- 2.27360 2.27609 2.28817 2.29861 2.30684 Beta virt. eigenvalues -- 2.31985 2.33718 2.34863 2.36364 2.37514 Beta virt. eigenvalues -- 2.39384 2.41298 2.41616 2.42940 2.44640 Beta virt. eigenvalues -- 2.47580 2.48297 2.49187 2.50062 2.50636 Beta virt. eigenvalues -- 2.53408 2.54531 2.56867 2.59896 2.60015 Beta virt. eigenvalues -- 2.61625 2.64674 2.65236 2.67557 2.68180 Beta virt. eigenvalues -- 2.70808 2.71781 2.72183 2.73364 2.78187 Beta virt. eigenvalues -- 2.79139 2.81713 2.83804 2.85646 2.88263 Beta virt. eigenvalues -- 2.88756 2.91183 2.92443 2.93157 2.93689 Beta virt. eigenvalues -- 2.94779 2.96115 2.99455 3.00425 3.02287 Beta virt. eigenvalues -- 3.06876 3.07867 3.09255 3.09755 3.13536 Beta virt. eigenvalues -- 3.16021 3.16480 3.18923 3.20581 3.21170 Beta virt. eigenvalues -- 3.23495 3.27333 3.27733 3.28830 3.31067 Beta virt. eigenvalues -- 3.31879 3.33707 3.35094 3.37561 3.38294 Beta virt. eigenvalues -- 3.38920 3.40500 3.41071 3.42939 3.43956 Beta virt. eigenvalues -- 3.44524 3.46142 3.47318 3.48658 3.49318 Beta virt. eigenvalues -- 3.50791 3.51821 3.52126 3.53248 3.53962 Beta virt. eigenvalues -- 3.54558 3.54991 3.56602 3.58920 3.59835 Beta virt. eigenvalues -- 3.60394 3.60954 3.62224 3.63590 3.64444 Beta virt. eigenvalues -- 3.65226 3.65859 3.66997 3.67471 3.69614 Beta virt. eigenvalues -- 3.70499 3.71217 3.73045 3.74133 3.75225 Beta virt. eigenvalues -- 3.75614 3.76187 3.76895 3.78503 3.79665 Beta virt. eigenvalues -- 3.80545 3.82672 3.83100 3.84846 3.86956 Beta virt. eigenvalues -- 3.88186 3.89178 3.90597 3.91486 3.92615 Beta virt. eigenvalues -- 3.93158 3.94579 3.95463 3.96827 3.97678 Beta virt. eigenvalues -- 3.98850 3.99908 4.00705 4.01433 4.03212 Beta virt. eigenvalues -- 4.03335 4.04147 4.05033 4.05376 4.07156 Beta virt. eigenvalues -- 4.09260 4.09343 4.11025 4.11445 4.13221 Beta virt. eigenvalues -- 4.13989 4.15699 4.17983 4.18052 4.18799 Beta virt. eigenvalues -- 4.19682 4.20907 4.22890 4.23713 4.25383 Beta virt. eigenvalues -- 4.26778 4.29143 4.29558 4.30964 4.32624 Beta virt. eigenvalues -- 4.33312 4.34623 4.36842 4.38564 4.40783 Beta virt. eigenvalues -- 4.41413 4.42883 4.43624 4.45559 4.46749 Beta virt. eigenvalues -- 4.49635 4.50849 4.53092 4.53474 4.53943 Beta virt. eigenvalues -- 4.55832 4.58860 4.59067 4.60862 4.61053 Beta virt. eigenvalues -- 4.63063 4.63326 4.63890 4.65080 4.65805 Beta virt. eigenvalues -- 4.67339 4.67604 4.69297 4.71463 4.73056 Beta virt. eigenvalues -- 4.73887 4.74906 4.77003 4.79421 4.81082 Beta virt. eigenvalues -- 4.82694 4.83491 4.83917 4.85737 4.87211 Beta virt. eigenvalues -- 4.88330 4.90902 4.91525 4.94990 4.95617 Beta virt. eigenvalues -- 4.97584 4.98699 4.99690 5.00657 5.02892 Beta virt. eigenvalues -- 5.03095 5.04838 5.06600 5.06979 5.08198 Beta virt. eigenvalues -- 5.09242 5.10367 5.12596 5.14633 5.14976 Beta virt. eigenvalues -- 5.17095 5.17410 5.20072 5.22195 5.23586 Beta virt. eigenvalues -- 5.23962 5.25518 5.27692 5.28083 5.29654 Beta virt. eigenvalues -- 5.30799 5.33216 5.35123 5.36336 5.37206 Beta virt. eigenvalues -- 5.39521 5.40076 5.40865 5.44237 5.44963 Beta virt. eigenvalues -- 5.46400 5.49706 5.50346 5.50772 5.52597 Beta virt. eigenvalues -- 5.53821 5.55972 5.58551 5.59872 5.61813 Beta virt. eigenvalues -- 5.65428 5.66931 5.73333 5.74168 5.79094 Beta virt. eigenvalues -- 5.82037 5.84233 5.86505 5.87787 5.90816 Beta virt. eigenvalues -- 5.91676 5.92400 5.94711 5.95809 5.97396 Beta virt. eigenvalues -- 5.99496 6.01054 6.04803 6.07948 6.12758 Beta virt. eigenvalues -- 6.14304 6.19979 6.33494 6.37822 6.40824 Beta virt. eigenvalues -- 6.42353 6.43378 6.52543 6.54335 6.55891 Beta virt. eigenvalues -- 6.58737 6.60004 6.63879 6.64396 6.64582 Beta virt. eigenvalues -- 6.70332 6.72059 6.74294 6.77083 6.80641 Beta virt. eigenvalues -- 6.83113 6.85506 6.87106 6.89689 7.01843 Beta virt. eigenvalues -- 7.06240 7.07284 7.09091 7.11863 7.14584 Beta virt. eigenvalues -- 7.17521 7.22230 7.22815 7.24271 7.25436 Beta virt. eigenvalues -- 7.35083 7.38306 7.45053 7.49453 7.57590 Beta virt. eigenvalues -- 7.61433 7.76291 7.83200 7.93414 7.99799 Beta virt. eigenvalues -- 8.12130 8.33705 8.51695 14.90638 15.64926 Beta virt. eigenvalues -- 16.65739 17.57799 17.84684 18.20288 18.69684 Beta virt. eigenvalues -- 19.19099 19.70084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.387640 0.434887 0.377768 0.590856 -0.689614 0.052455 2 H 0.434887 0.370936 -0.008796 0.018073 -0.029912 -0.004365 3 H 0.377768 -0.008796 0.373496 -0.008085 -0.021020 -0.091277 4 H 0.590856 0.018073 -0.008085 0.410324 -0.114312 0.019132 5 C -0.689614 -0.029912 -0.021020 -0.114312 6.551557 -0.750037 6 C 0.052455 -0.004365 -0.091277 0.019132 -0.750037 7.383502 7 H 0.061056 0.007848 -0.002232 0.006239 -0.029268 0.306516 8 H -0.107060 -0.015467 -0.009856 -0.004570 -0.048931 0.432934 9 C -0.086328 -0.005987 0.006777 -0.006331 0.238063 -0.352582 10 H -0.034826 -0.007226 0.001788 0.000207 -0.030276 -0.045265 11 C -0.004291 0.001808 0.002698 -0.000134 0.010117 -0.085748 12 H -0.000837 -0.000043 0.000185 0.000038 0.021598 -0.054577 13 H 0.001603 0.000122 -0.000023 0.000038 -0.011001 0.027205 14 H 0.000736 0.000336 0.000280 -0.000092 -0.003036 -0.007837 15 C -0.269415 -0.032658 0.025772 -0.058691 -0.563894 -0.100942 16 H 0.029256 0.000633 0.002762 0.002895 -0.060038 -0.046534 17 H -0.043360 -0.005084 0.000724 -0.010018 -0.018625 -0.029569 18 H -0.096395 -0.008102 0.000483 -0.025454 -0.138661 0.026352 19 O -0.022325 -0.008587 0.010157 -0.022089 -0.449900 0.119014 20 O -0.049075 -0.006766 0.002918 -0.000017 -0.061533 0.069207 21 O 0.002312 0.000559 -0.000009 -0.000362 -0.025280 0.226827 22 H -0.008845 0.000538 -0.001685 0.000267 -0.070948 -0.040331 7 8 9 10 11 12 1 C 0.061056 -0.107060 -0.086328 -0.034826 -0.004291 -0.000837 2 H 0.007848 -0.015467 -0.005987 -0.007226 0.001808 -0.000043 3 H -0.002232 -0.009856 0.006777 0.001788 0.002698 0.000185 4 H 0.006239 -0.004570 -0.006331 0.000207 -0.000134 0.000038 5 C -0.029268 -0.048931 0.238063 -0.030276 0.010117 0.021598 6 C 0.306516 0.432934 -0.352582 -0.045265 -0.085748 -0.054577 7 H 0.573583 -0.109738 0.066968 0.002517 -0.046983 -0.006896 8 H -0.109738 0.504237 0.010334 0.038290 -0.027141 -0.006548 9 C 0.066968 0.010334 6.065571 0.247333 -0.790879 -0.040714 10 H 0.002517 0.038290 0.247333 0.534355 -0.119831 0.003097 11 C -0.046983 -0.027141 -0.790879 -0.119831 7.020384 0.447813 12 H -0.006896 -0.006548 -0.040714 0.003097 0.447813 0.385825 13 H -0.004913 0.003448 -0.065464 -0.027885 0.411499 -0.018314 14 H -0.001838 -0.011488 -0.068054 -0.017500 0.470549 0.002372 15 C -0.111776 0.058826 -0.042301 0.019198 0.004157 0.000340 16 H -0.016823 0.000055 -0.017035 -0.002120 0.003584 0.000608 17 H -0.007786 0.004542 0.019835 0.002674 0.000217 0.000056 18 H -0.008496 0.004996 -0.003511 -0.000707 0.000845 -0.000085 19 O 0.014244 -0.008368 0.054322 -0.011896 -0.003921 -0.002148 20 O -0.003021 0.018274 -0.248065 0.001684 0.010260 0.000200 21 O -0.053495 0.015245 -0.413601 -0.007563 -0.034061 -0.003687 22 H 0.051336 -0.018896 0.072728 0.032127 -0.015596 -0.000919 13 14 15 16 17 18 1 C 0.001603 0.000736 -0.269415 0.029256 -0.043360 -0.096395 2 H 0.000122 0.000336 -0.032658 0.000633 -0.005084 -0.008102 3 H -0.000023 0.000280 0.025772 0.002762 0.000724 0.000483 4 H 0.000038 -0.000092 -0.058691 0.002895 -0.010018 -0.025454 5 C -0.011001 -0.003036 -0.563894 -0.060038 -0.018625 -0.138661 6 C 0.027205 -0.007837 -0.100942 -0.046534 -0.029569 0.026352 7 H -0.004913 -0.001838 -0.111776 -0.016823 -0.007786 -0.008496 8 H 0.003448 -0.011488 0.058826 0.000055 0.004542 0.004996 9 C -0.065464 -0.068054 -0.042301 -0.017035 0.019835 -0.003511 10 H -0.027885 -0.017500 0.019198 -0.002120 0.002674 -0.000707 11 C 0.411499 0.470549 0.004157 0.003584 0.000217 0.000845 12 H -0.018314 0.002372 0.000340 0.000608 0.000056 -0.000085 13 H 0.379220 0.012457 -0.000461 0.000089 -0.000161 -0.000041 14 H 0.012457 0.381708 -0.000515 -0.000038 0.000171 0.000082 15 C -0.000461 -0.000515 6.975851 0.419019 0.451063 0.537634 16 H 0.000089 -0.000038 0.419019 0.409746 -0.031482 -0.005283 17 H -0.000161 0.000171 0.451063 -0.031482 0.379549 0.013744 18 H -0.000041 0.000082 0.537634 -0.005283 0.013744 0.439664 19 O 0.002530 0.001782 0.075781 0.006838 -0.003166 0.022001 20 O -0.000615 -0.004365 0.002177 -0.000341 0.000318 -0.001725 21 O 0.022734 -0.008446 0.012461 -0.000819 -0.002558 0.005162 22 H -0.010481 0.001957 -0.003510 -0.017398 0.003126 -0.004450 19 20 21 22 1 C -0.022325 -0.049075 0.002312 -0.008845 2 H -0.008587 -0.006766 0.000559 0.000538 3 H 0.010157 0.002918 -0.000009 -0.001685 4 H -0.022089 -0.000017 -0.000362 0.000267 5 C -0.449900 -0.061533 -0.025280 -0.070948 6 C 0.119014 0.069207 0.226827 -0.040331 7 H 0.014244 -0.003021 -0.053495 0.051336 8 H -0.008368 0.018274 0.015245 -0.018896 9 C 0.054322 -0.248065 -0.413601 0.072728 10 H -0.011896 0.001684 -0.007563 0.032127 11 C -0.003921 0.010260 -0.034061 -0.015596 12 H -0.002148 0.000200 -0.003687 -0.000919 13 H 0.002530 -0.000615 0.022734 -0.010481 14 H 0.001782 -0.004365 -0.008446 0.001957 15 C 0.075781 0.002177 0.012461 -0.003510 16 H 0.006838 -0.000341 -0.000819 -0.017398 17 H -0.003166 0.000318 -0.002558 0.003126 18 H 0.022001 -0.001725 0.005162 -0.004450 19 O 9.023305 -0.255547 0.003387 0.012617 20 O -0.255547 9.099996 0.019790 0.029197 21 O 0.003387 0.019790 9.056679 0.063510 22 H 0.012617 0.029197 0.063510 0.776192 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.009370 -0.002203 0.002686 0.006823 -0.024883 -0.002005 2 H -0.002203 -0.002128 0.000671 -0.000463 0.001745 -0.000201 3 H 0.002686 0.000671 0.001449 0.000841 -0.006310 -0.000723 4 H 0.006823 -0.000463 0.000841 0.007139 -0.018497 -0.001785 5 C -0.024883 0.001745 -0.006310 -0.018497 0.089770 0.024389 6 C -0.002005 -0.000201 -0.000723 -0.001785 0.024389 0.000333 7 H -0.003040 -0.000384 -0.000215 -0.000271 0.001478 0.006797 8 H 0.005376 0.000764 0.000625 0.000679 -0.004963 -0.000230 9 C -0.013385 0.000267 -0.002996 -0.002221 0.012732 -0.018214 10 H 0.002348 0.000340 0.000172 0.000739 -0.008339 0.005183 11 C 0.001928 -0.000015 0.000659 0.000367 -0.006333 -0.000121 12 H 0.000111 0.000002 0.000066 0.000000 -0.000691 0.002345 13 H 0.000044 0.000001 0.000001 0.000020 0.000537 -0.001945 14 H 0.000035 -0.000005 -0.000054 0.000005 0.000206 0.000765 15 C 0.009768 0.000663 0.001316 0.004378 -0.037492 -0.009524 16 H 0.001185 -0.000025 0.000103 0.000443 -0.008413 -0.002776 17 H -0.000909 0.000068 -0.000012 -0.000416 0.007439 0.001411 18 H 0.000609 0.000457 -0.000132 -0.000713 0.003995 0.000740 19 O -0.006500 -0.000122 -0.000009 0.004335 -0.006151 -0.015306 20 O 0.012054 0.000579 -0.000399 -0.000745 0.002898 0.017119 21 O 0.000631 -0.000014 -0.000018 0.000123 0.003046 -0.003202 22 H -0.000224 -0.000061 0.000049 -0.000013 -0.002251 0.006831 7 8 9 10 11 12 1 C -0.003040 0.005376 -0.013385 0.002348 0.001928 0.000111 2 H -0.000384 0.000764 0.000267 0.000340 -0.000015 0.000002 3 H -0.000215 0.000625 -0.002996 0.000172 0.000659 0.000066 4 H -0.000271 0.000679 -0.002221 0.000739 0.000367 0.000000 5 C 0.001478 -0.004963 0.012732 -0.008339 -0.006333 -0.000691 6 C 0.006797 -0.000230 -0.018214 0.005183 -0.000121 0.002345 7 H 0.001713 0.003857 0.002997 -0.000097 0.000866 -0.000085 8 H 0.003857 -0.001504 -0.012880 0.003426 0.000496 -0.000355 9 C 0.002997 -0.012880 0.795893 -0.019844 -0.036973 -0.005690 10 H -0.000097 0.003426 -0.019844 -0.080085 0.016089 -0.000941 11 C 0.000866 0.000496 -0.036973 0.016089 -0.005936 0.007530 12 H -0.000085 -0.000355 -0.005690 -0.000941 0.007530 0.009166 13 H -0.000040 -0.000035 0.000256 0.002944 -0.000072 0.000207 14 H 0.000061 -0.000593 0.001492 0.000825 -0.004595 -0.000024 15 C -0.002670 0.001461 -0.018122 0.001764 0.005139 0.000264 16 H -0.000766 0.000250 -0.000204 0.000281 0.000672 0.000078 17 H 0.000411 -0.000340 -0.001474 -0.000202 0.000014 -0.000036 18 H 0.000125 0.000048 -0.000050 -0.000363 -0.000072 0.000002 19 O -0.001337 -0.001526 0.063462 -0.005613 -0.006379 -0.000344 20 O -0.000130 0.004127 -0.179212 -0.038579 0.017203 0.001368 21 O -0.000504 0.000840 -0.060585 0.007006 0.004761 0.001491 22 H -0.001024 0.000572 -0.010997 0.002284 0.002175 -0.000157 13 14 15 16 17 18 1 C 0.000044 0.000035 0.009768 0.001185 -0.000909 0.000609 2 H 0.000001 -0.000005 0.000663 -0.000025 0.000068 0.000457 3 H 0.000001 -0.000054 0.001316 0.000103 -0.000012 -0.000132 4 H 0.000020 0.000005 0.004378 0.000443 -0.000416 -0.000713 5 C 0.000537 0.000206 -0.037492 -0.008413 0.007439 0.003995 6 C -0.001945 0.000765 -0.009524 -0.002776 0.001411 0.000740 7 H -0.000040 0.000061 -0.002670 -0.000766 0.000411 0.000125 8 H -0.000035 -0.000593 0.001461 0.000250 -0.000340 0.000048 9 C 0.000256 0.001492 -0.018122 -0.000204 -0.001474 -0.000050 10 H 0.002944 0.000825 0.001764 0.000281 -0.000202 -0.000363 11 C -0.000072 -0.004595 0.005139 0.000672 0.000014 -0.000072 12 H 0.000207 -0.000024 0.000264 0.000078 -0.000036 0.000002 13 H 0.000117 0.000922 0.000148 0.000032 -0.000005 0.000002 14 H 0.000922 0.002701 -0.000273 -0.000031 0.000017 -0.000026 15 C 0.000148 -0.000273 0.030620 0.006192 -0.006775 -0.003406 16 H 0.000032 -0.000031 0.006192 0.001462 -0.000838 -0.001233 17 H -0.000005 0.000017 -0.006775 -0.000838 0.000148 0.000995 18 H 0.000002 -0.000026 -0.003406 -0.001233 0.000995 -0.001215 19 O -0.000338 0.000238 0.002071 -0.001100 -0.000004 -0.001007 20 O 0.000240 -0.001348 0.009385 0.002239 -0.000642 0.000250 21 O -0.000902 -0.000206 -0.000542 -0.001153 0.000443 -0.000180 22 H 0.000518 0.000110 0.001885 0.000254 -0.000100 0.000346 19 20 21 22 1 C -0.006500 0.012054 0.000631 -0.000224 2 H -0.000122 0.000579 -0.000014 -0.000061 3 H -0.000009 -0.000399 -0.000018 0.000049 4 H 0.004335 -0.000745 0.000123 -0.000013 5 C -0.006151 0.002898 0.003046 -0.002251 6 C -0.015306 0.017119 -0.003202 0.006831 7 H -0.001337 -0.000130 -0.000504 -0.001024 8 H -0.001526 0.004127 0.000840 0.000572 9 C 0.063462 -0.179212 -0.060585 -0.010997 10 H -0.005613 -0.038579 0.007006 0.002284 11 C -0.006379 0.017203 0.004761 0.002175 12 H -0.000344 0.001368 0.001491 -0.000157 13 H -0.000338 0.000240 -0.000902 0.000518 14 H 0.000238 -0.001348 -0.000206 0.000110 15 C 0.002071 0.009385 -0.000542 0.001885 16 H -0.001100 0.002239 -0.001153 0.000254 17 H -0.000004 -0.000642 0.000443 -0.000100 18 H -0.001007 0.000250 -0.000180 0.000346 19 O 0.103869 -0.055984 -0.007575 -0.003581 20 O -0.055984 0.619150 0.017994 -0.000851 21 O -0.007575 0.017994 0.112433 0.014112 22 H -0.003581 -0.000851 0.014112 -0.015081 Mulliken charges and spin densities: 1 2 1 C -1.526199 -0.000180 2 H 0.297254 -0.000062 3 H 0.337173 -0.002227 4 H 0.202086 0.000772 5 C 2.294953 0.023911 6 C -1.054079 0.009883 7 H 0.312957 0.007744 8 H 0.276881 0.000094 9 C 1.358920 0.494255 10 H 0.421824 -0.110662 11 C -1.255347 -0.002597 12 H 0.272636 0.014308 13 H 0.278415 0.002654 14 H 0.250779 0.000222 15 C -1.398115 -0.003749 16 H 0.322425 -0.003349 17 H 0.275791 -0.000806 18 H 0.241949 -0.000825 19 O -0.558031 0.061099 20 O -0.622951 0.426717 21 O -0.878787 0.088000 22 H 0.149464 -0.005202 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.689685 -0.001697 5 C 2.294953 0.023911 6 C -0.464241 0.017721 9 C 1.358920 0.494255 11 C -0.453517 0.014587 15 C -0.557950 -0.008729 19 O -0.558031 0.061099 20 O -0.201127 0.316056 21 O -0.729322 0.082797 APT charges: 1 1 C -0.013285 2 H -0.002373 3 H 0.016228 4 H -0.003855 5 C 0.432609 6 C -0.159009 7 H 0.007276 8 H 0.000699 9 C 0.748430 10 H -0.187766 11 C -0.002963 12 H -0.027578 13 H 0.008437 14 H 0.012739 15 C 0.005674 16 H -0.005258 17 H 0.005039 18 H 0.006021 19 O -0.401040 20 O -0.049747 21 O -0.655436 22 H 0.265157 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003285 5 C 0.432609 6 C -0.151034 9 C 0.748430 11 C -0.009365 15 C 0.011476 19 O -0.401040 20 O -0.237513 21 O -0.390278 Electronic spatial extent (au): = 1265.9154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5611 Y= 1.2869 Z= 2.7674 Tot= 3.1031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4530 YY= -58.4416 ZZ= -57.3587 XY= 3.7238 XZ= -1.0438 YZ= -2.4196 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2981 YY= -1.6905 ZZ= -0.6076 XY= 3.7238 XZ= -1.0438 YZ= -2.4196 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7517 YYY= 1.1126 ZZZ= -7.5699 XYY= 1.2718 XXY= -6.4884 XXZ= 2.0385 XZZ= -1.0689 YZZ= 4.1118 YYZ= 0.6906 XYZ= -2.3894 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -967.8039 YYYY= -360.2713 ZZZZ= -314.0664 XXXY= 6.7673 XXXZ= -12.6322 YYYX= -0.8783 YYYZ= -3.4070 ZZZX= 4.6985 ZZZY= -5.2316 XXYY= -228.3449 XXZZ= -221.3871 YYZZ= -109.9557 XXYZ= 9.2461 YYXZ= -2.5871 ZZXY= 1.2701 N-N= 5.230772124039D+02 E-N=-2.126309658027D+03 KE= 4.593051692294D+02 Exact polarizability: 111.637 -4.313 88.573 -4.914 2.019 83.405 Approx polarizability: 105.122 -3.565 101.525 -5.623 3.695 95.066 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00046 0.52007 0.18558 0.17348 2 H(1) -0.00016 -0.70045 -0.24994 -0.23365 3 H(1) -0.00007 -0.32996 -0.11774 -0.11006 4 H(1) -0.00002 -0.07997 -0.02853 -0.02667 5 C(13) -0.00181 -2.03873 -0.72747 -0.68005 6 C(13) 0.01603 18.02584 6.43207 6.01277 7 H(1) 0.00997 44.57840 15.90668 14.86976 8 H(1) -0.00015 -0.68866 -0.24573 -0.22971 9 C(13) 0.07342 82.53604 29.45091 27.53106 10 H(1) -0.01101 -49.21272 -17.56032 -16.41560 11 C(13) 0.00208 2.33968 0.83486 0.78043 12 H(1) 0.01250 55.88024 19.93946 18.63964 13 H(1) 0.00227 10.14679 3.62063 3.38460 14 H(1) 0.00133 5.95374 2.12444 1.98595 15 C(13) -0.00069 -0.77584 -0.27684 -0.25879 16 H(1) -0.00002 -0.07440 -0.02655 -0.02482 17 H(1) -0.00022 -1.00138 -0.35732 -0.33403 18 H(1) -0.00004 -0.16430 -0.05863 -0.05480 19 O(17) 0.01354 -8.20761 -2.92868 -2.73776 20 O(17) 0.04996 -30.28834 -10.80763 -10.10310 21 O(17) 0.00492 -2.98429 -1.06487 -0.99545 22 H(1) 0.00064 2.86844 1.02353 0.95681 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001814 -0.002346 0.000532 2 Atom 0.000925 -0.001946 0.001021 3 Atom 0.001031 -0.003499 0.002469 4 Atom 0.004038 -0.002685 -0.001353 5 Atom 0.009848 -0.007932 -0.001917 6 Atom -0.008776 -0.013094 0.021870 7 Atom -0.002796 0.002166 0.000630 8 Atom -0.004191 -0.005058 0.009249 9 Atom -0.252880 0.297179 -0.044299 10 Atom 0.023257 0.023204 -0.046461 11 Atom 0.014964 -0.013925 -0.001039 12 Atom 0.002349 -0.001920 -0.000430 13 Atom 0.012480 -0.005497 -0.006983 14 Atom -0.000644 -0.002408 0.003053 15 Atom 0.002540 -0.000325 -0.002214 16 Atom 0.000285 0.002636 -0.002921 17 Atom 0.001252 0.000130 -0.001382 18 Atom 0.001976 0.000282 -0.002258 19 Atom 0.265543 -0.123567 -0.141977 20 Atom 0.835713 -0.255432 -0.580282 21 Atom -0.223130 0.336570 -0.113440 22 Atom 0.009056 -0.002073 -0.006983 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002928 0.007200 -0.002445 2 Atom -0.000117 0.002885 0.000614 3 Atom -0.002417 0.005989 -0.001926 4 Atom -0.000070 0.002559 0.000119 5 Atom -0.000897 -0.007233 0.009691 6 Atom 0.005333 0.015196 0.019632 7 Atom 0.002200 0.004830 0.005106 8 Atom -0.001478 0.006262 -0.000032 9 Atom -0.163069 -0.110785 0.398631 10 Atom -0.108683 -0.087417 0.086162 11 Atom -0.003965 -0.020120 0.002553 12 Atom -0.001791 -0.006282 0.002762 13 Atom 0.002500 -0.001000 0.000227 14 Atom 0.004368 -0.008351 -0.005277 15 Atom 0.002560 0.000005 0.001596 16 Atom 0.003446 -0.000470 0.000063 17 Atom 0.002205 0.001074 0.001308 18 Atom 0.002977 0.000002 0.000317 19 Atom -0.251315 -0.133249 0.090056 20 Atom -1.140432 -0.856695 0.531781 21 Atom -0.069698 -0.040771 0.283076 22 Atom 0.009500 -0.015730 -0.010533 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0061 -0.814 -0.290 -0.272 -0.6859 -0.0633 0.7250 1 C(13) Bbb -0.0035 -0.476 -0.170 -0.159 0.1795 0.9507 0.2529 Bcc 0.0096 1.290 0.460 0.430 0.7052 -0.3036 0.6407 Baa -0.0025 -1.309 -0.467 -0.437 0.4616 0.7249 -0.5113 2 H(1) Bbb -0.0014 -0.761 -0.272 -0.254 -0.5500 0.6861 0.4762 Bcc 0.0039 2.070 0.739 0.691 0.6960 0.0614 0.7154 Baa -0.0048 -2.556 -0.912 -0.852 0.6425 0.6822 -0.3491 3 H(1) Bbb -0.0038 -2.008 -0.716 -0.670 -0.4045 0.6888 0.6017 Bcc 0.0086 4.563 1.628 1.522 0.6509 -0.2453 0.7184 Baa -0.0027 -1.460 -0.521 -0.487 0.1333 0.9355 -0.3273 4 H(1) Bbb -0.0023 -1.240 -0.442 -0.413 -0.3458 0.3534 0.8692 Bcc 0.0051 2.699 0.963 0.900 0.9288 -0.0027 0.3706 Baa -0.0156 -2.095 -0.748 -0.699 -0.1498 0.7681 -0.6226 5 C(13) Bbb 0.0010 0.137 0.049 0.046 0.5473 0.5889 0.5948 Bcc 0.0146 1.958 0.699 0.653 0.8234 -0.2516 -0.5086 Baa -0.0221 -2.968 -1.059 -0.990 0.1577 0.8803 -0.4474 6 C(13) Bbb -0.0143 -1.914 -0.683 -0.639 0.9289 -0.2859 -0.2353 Bcc 0.0364 4.882 1.742 1.629 0.3350 0.3785 0.8628 Baa -0.0064 -3.434 -1.225 -1.146 0.7389 0.1940 -0.6453 7 H(1) Bbb -0.0022 -1.187 -0.423 -0.396 -0.5434 0.7379 -0.4003 Bcc 0.0087 4.621 1.649 1.541 0.3984 0.6464 0.6507 Baa -0.0074 -3.970 -1.417 -1.324 0.8116 0.4991 -0.3035 8 H(1) Bbb -0.0043 -2.290 -0.817 -0.764 -0.4533 0.8658 0.2117 Bcc 0.0117 6.261 2.234 2.088 0.3685 -0.0342 0.9290 Baa -0.3079 -41.321 -14.744 -13.783 0.2535 -0.4836 0.8378 9 C(13) Bbb -0.2974 -39.915 -14.243 -13.314 0.9411 0.3237 -0.0979 Bcc 0.6054 81.235 28.987 27.097 -0.2239 0.8132 0.5372 Baa -0.1090 -58.168 -20.756 -19.403 0.3441 -0.2974 0.8906 10 H(1) Bbb -0.0854 -45.580 -16.264 -15.204 0.6952 0.7183 -0.0287 Bcc 0.1944 103.748 37.020 34.607 0.6311 -0.6290 -0.4540 Baa -0.0147 -1.977 -0.705 -0.659 0.5560 0.3580 0.7501 11 C(13) Bbb -0.0144 -1.932 -0.689 -0.644 -0.1181 0.9273 -0.3551 Bcc 0.0291 3.909 1.395 1.304 0.8227 -0.1088 -0.5579 Baa -0.0058 -3.101 -1.106 -1.034 0.5361 -0.3103 0.7850 12 H(1) Bbb -0.0025 -1.355 -0.484 -0.452 0.4211 0.9043 0.0699 Bcc 0.0084 4.456 1.590 1.486 0.7316 -0.2931 -0.6155 Baa -0.0071 -3.804 -1.357 -1.269 0.0822 -0.2593 0.9623 13 H(1) Bbb -0.0057 -3.061 -1.092 -1.021 -0.1165 0.9564 0.2677 Bcc 0.0129 6.865 2.450 2.290 0.9898 0.1341 -0.0483 Baa -0.0074 -3.923 -1.400 -1.309 0.7904 -0.0463 0.6108 14 H(1) Bbb -0.0055 -2.925 -1.044 -0.976 -0.2175 0.9110 0.3505 Bcc 0.0128 6.848 2.444 2.284 -0.5727 -0.4099 0.7100 Baa -0.0035 -0.464 -0.166 -0.155 0.2534 -0.5954 0.7624 15 C(13) Bbb -0.0007 -0.093 -0.033 -0.031 -0.4813 0.6061 0.6333 Bcc 0.0041 0.557 0.199 0.186 0.8391 0.5275 0.1329 Baa -0.0031 -1.662 -0.593 -0.554 0.3471 -0.2180 0.9122 16 H(1) Bbb -0.0020 -1.063 -0.379 -0.355 0.7346 -0.5414 -0.4089 Bcc 0.0051 2.725 0.972 0.909 0.5830 0.8120 -0.0278 Baa -0.0022 -1.151 -0.411 -0.384 0.1181 -0.5764 0.8086 17 H(1) Bbb -0.0014 -0.730 -0.260 -0.243 0.6696 -0.5551 -0.4935 Bcc 0.0035 1.881 0.671 0.627 0.7333 0.5997 0.3204 Baa -0.0024 -1.284 -0.458 -0.428 0.2787 -0.4109 0.8681 18 H(1) Bbb -0.0018 -0.972 -0.347 -0.324 -0.5360 0.6835 0.4956 Bcc 0.0042 2.257 0.805 0.753 0.7969 0.6034 0.0297 Baa -0.2536 18.354 6.549 6.122 0.3546 0.8879 -0.2929 19 O(17) Bbb -0.1793 12.978 4.631 4.329 0.3639 0.1575 0.9180 Bcc 0.4330 -31.331 -11.180 -10.451 0.8613 -0.4322 -0.2673 Baa -0.9849 71.270 25.431 23.773 0.5383 0.2564 0.8028 20 O(17) Bbb -0.9704 70.216 25.055 23.421 0.3024 0.8304 -0.4680 Bcc 1.9553 -141.485 -50.485 -47.194 0.7866 -0.4947 -0.3695 Baa -0.2521 18.242 6.509 6.085 0.3052 -0.3831 0.8718 21 O(17) Bbb -0.2303 16.661 5.945 5.557 0.9455 0.2309 -0.2296 Bcc 0.4824 -34.903 -12.454 -11.642 -0.1134 0.8944 0.4327 Baa -0.0181 -9.652 -3.444 -3.220 0.3792 0.3408 0.8603 22 H(1) Bbb -0.0074 -3.953 -1.411 -1.319 -0.5560 0.8270 -0.0825 Bcc 0.0255 13.605 4.855 4.538 0.7396 0.4470 -0.5031 --------------------------------------------------------------------------------- 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 ----1755.7839 -6.1583 0.0007 0.0009 0.0011 5.0842 Low frequencies --- 10.0703 73.5495 149.5463 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 11.8996217 11.7291402 10.1725426 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 -- -1755.7838 73.5392 149.5287 Red. masses -- 1.1190 2.9015 2.9864 Frc consts -- 2.0324 0.0092 0.0393 IR Inten -- 808.0050 0.2185 1.3730 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.13 -0.09 0.03 -0.01 0.05 0.10 2 1 0.00 0.00 0.00 -0.07 -0.07 0.01 -0.08 0.12 0.09 3 1 0.00 0.00 0.00 -0.27 -0.02 0.08 0.00 0.05 0.14 4 1 0.00 0.00 0.00 -0.15 -0.25 0.03 0.03 0.02 0.17 5 6 0.00 0.00 -0.01 0.01 0.03 0.00 0.01 -0.01 -0.02 6 6 0.00 -0.01 -0.01 0.00 0.18 -0.05 0.00 0.03 -0.04 7 1 -0.02 0.00 0.00 -0.03 0.27 -0.27 0.03 0.02 -0.02 8 1 -0.01 0.00 0.00 0.01 0.36 0.11 -0.02 0.02 -0.04 9 6 -0.02 0.06 0.02 -0.01 -0.01 0.01 0.00 0.07 -0.04 10 1 0.73 -0.51 -0.44 0.05 0.01 0.03 -0.02 0.11 -0.11 11 6 0.00 -0.01 -0.01 0.05 -0.10 0.07 0.04 -0.18 -0.07 12 1 0.00 0.00 0.00 -0.01 -0.11 0.05 0.02 -0.39 0.22 13 1 -0.01 0.00 0.00 0.04 -0.21 0.12 0.02 0.01 -0.12 14 1 0.00 0.00 0.00 0.16 -0.06 0.11 0.11 -0.40 -0.36 15 6 0.00 0.00 0.00 0.18 -0.05 0.04 0.03 -0.04 -0.11 16 1 0.00 0.00 0.00 0.31 -0.01 -0.08 0.05 -0.06 -0.17 17 1 0.00 0.00 0.00 0.11 -0.05 0.06 0.05 0.03 -0.15 18 1 0.00 0.00 0.00 0.25 -0.16 0.15 0.03 -0.11 -0.11 19 8 0.02 0.02 0.00 0.00 0.08 -0.01 0.05 -0.09 0.01 20 8 -0.05 -0.01 0.02 0.03 0.06 -0.04 -0.03 -0.03 0.04 21 8 0.00 -0.02 0.00 -0.13 -0.09 -0.04 -0.08 0.21 0.10 22 1 0.03 0.00 0.03 -0.14 -0.01 -0.05 -0.10 0.35 0.09 4 5 6 A A A Frequencies -- 194.5610 227.7150 237.3059 Red. masses -- 1.2328 1.6971 1.1380 Frc consts -- 0.0275 0.0518 0.0378 IR Inten -- 0.5274 0.8208 0.2998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 0.03 0.10 -0.01 -0.01 -0.02 2 1 -0.06 0.00 0.04 -0.38 -0.11 0.22 -0.16 -0.14 0.06 3 1 0.01 0.00 -0.01 0.15 -0.06 -0.20 0.04 -0.05 -0.21 4 1 0.02 0.04 0.07 0.18 0.28 0.38 0.05 0.13 0.08 5 6 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.01 0.02 0.01 6 6 -0.01 -0.02 -0.03 0.00 -0.05 -0.05 0.00 0.04 0.02 7 1 -0.03 -0.02 -0.02 0.02 -0.08 0.01 0.00 0.05 -0.01 8 1 -0.03 -0.02 -0.03 -0.02 -0.10 -0.09 0.00 0.06 0.04 9 6 -0.01 -0.01 -0.03 -0.02 0.00 -0.03 0.01 0.00 0.01 10 1 0.00 -0.02 -0.03 0.00 0.01 -0.09 0.00 0.00 0.05 11 6 0.03 0.06 0.07 0.03 0.05 0.09 -0.01 -0.03 -0.03 12 1 0.38 -0.10 0.50 0.00 0.19 -0.14 0.00 -0.09 0.07 13 1 -0.17 0.58 0.12 0.01 -0.20 0.19 0.00 0.07 -0.07 14 1 -0.09 -0.26 -0.30 0.13 0.25 0.31 -0.04 -0.11 -0.13 15 6 -0.02 0.01 0.03 -0.01 -0.01 0.00 0.03 0.00 -0.02 16 1 -0.01 -0.01 0.00 -0.06 0.02 0.12 -0.10 0.18 0.42 17 1 -0.07 0.02 0.04 0.10 -0.07 -0.01 0.51 -0.24 -0.07 18 1 0.02 0.03 0.07 -0.08 0.02 -0.10 -0.27 0.00 -0.43 19 8 0.02 0.00 -0.01 0.08 -0.04 -0.02 -0.03 0.02 0.01 20 8 0.02 0.00 -0.02 0.00 0.01 -0.09 0.00 0.01 0.03 21 8 -0.03 -0.04 -0.04 -0.09 0.02 0.00 0.02 -0.03 -0.02 22 1 -0.02 -0.02 -0.04 -0.12 0.07 -0.04 0.04 -0.04 0.00 7 8 9 A A A Frequencies -- 271.7861 280.2254 312.4659 Red. masses -- 4.1065 1.1703 2.7212 Frc consts -- 0.1787 0.0541 0.1565 IR Inten -- 5.0414 0.2658 0.4219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.06 0.18 0.02 0.02 0.05 -0.14 -0.09 -0.02 2 1 -0.24 0.19 0.15 0.38 0.31 -0.13 -0.09 -0.14 -0.02 3 1 -0.20 0.09 0.27 -0.13 0.12 0.50 -0.29 -0.02 -0.03 4 1 -0.07 -0.08 0.30 -0.16 -0.32 -0.21 -0.16 -0.24 -0.03 5 6 -0.04 0.01 0.02 0.00 -0.02 0.01 -0.03 0.00 -0.02 6 6 0.01 0.00 0.09 -0.01 -0.03 -0.01 0.01 0.05 -0.03 7 1 -0.02 0.02 0.03 -0.01 -0.04 0.01 0.02 0.07 -0.07 8 1 0.08 0.04 0.13 -0.03 -0.05 -0.03 -0.02 0.09 -0.01 9 6 0.06 -0.06 0.09 -0.01 -0.01 -0.02 0.07 0.06 -0.05 10 1 0.02 -0.04 0.04 0.01 0.00 -0.06 0.02 0.03 -0.03 11 6 0.01 -0.03 0.02 0.00 0.02 0.02 0.18 -0.05 0.07 12 1 0.03 -0.05 0.06 0.03 0.06 -0.02 0.14 -0.07 0.08 13 1 0.04 0.04 -0.02 -0.02 0.00 0.06 0.11 -0.22 0.20 14 1 -0.05 -0.08 -0.02 0.01 0.06 0.06 0.42 0.01 0.10 15 6 -0.04 -0.02 -0.17 -0.01 -0.01 0.01 -0.18 0.08 0.05 16 1 -0.06 -0.12 -0.29 -0.10 0.08 0.27 -0.33 0.03 0.19 17 1 -0.02 0.15 -0.27 0.26 -0.14 -0.02 -0.19 0.02 0.08 18 1 -0.07 -0.14 -0.18 -0.18 0.02 -0.23 -0.20 0.29 -0.03 19 8 -0.03 0.05 -0.01 0.04 -0.01 0.00 0.00 -0.04 -0.02 20 8 -0.07 0.07 -0.24 0.01 0.01 -0.05 0.01 -0.05 0.04 21 8 0.22 -0.07 0.07 -0.04 0.01 0.00 0.09 0.07 -0.05 22 1 0.24 -0.23 0.09 -0.05 0.05 -0.01 0.08 -0.01 -0.08 10 11 12 A A A Frequencies -- 343.0756 377.8033 395.4153 Red. masses -- 3.9768 2.5850 2.4898 Frc consts -- 0.2758 0.2174 0.2294 IR Inten -- 4.1061 0.6807 2.5471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.07 -0.03 -0.07 0.14 0.02 0.00 0.08 -0.01 2 1 -0.23 -0.15 0.00 -0.16 0.31 -0.02 -0.07 0.19 -0.04 3 1 -0.39 0.01 -0.11 -0.03 0.13 0.15 0.08 0.05 0.06 4 1 -0.16 -0.23 0.05 -0.03 0.10 0.10 0.03 0.12 0.04 5 6 -0.02 0.06 -0.06 -0.06 0.05 -0.08 -0.02 -0.01 -0.10 6 6 -0.02 -0.07 -0.02 -0.03 -0.12 -0.05 0.01 0.11 -0.05 7 1 -0.10 -0.09 0.03 -0.07 -0.22 0.20 -0.01 0.25 -0.39 8 1 0.07 -0.11 -0.05 0.02 -0.32 -0.21 0.10 0.39 0.18 9 6 -0.02 -0.10 0.02 -0.01 -0.02 -0.06 0.00 -0.06 0.06 10 1 0.16 -0.14 -0.06 -0.07 -0.04 -0.04 0.03 -0.06 0.02 11 6 -0.09 0.09 -0.01 0.06 -0.04 0.05 -0.06 0.01 -0.01 12 1 0.05 0.21 -0.10 0.08 -0.03 0.06 -0.04 0.05 -0.04 13 1 -0.10 0.20 -0.03 -0.03 -0.14 0.17 -0.02 0.10 -0.09 14 1 -0.29 0.12 0.07 0.20 0.01 0.09 -0.20 0.00 -0.01 15 6 0.01 0.04 -0.11 0.14 -0.02 0.06 0.00 0.03 0.13 16 1 0.00 0.04 -0.11 0.34 0.19 0.08 0.03 0.17 0.30 17 1 0.08 0.09 -0.16 0.15 -0.20 0.15 -0.05 -0.23 0.27 18 1 -0.04 -0.02 -0.17 0.18 -0.13 0.15 0.04 0.19 0.16 19 8 0.06 0.06 -0.06 -0.13 0.04 -0.07 0.03 -0.11 -0.10 20 8 0.28 -0.07 0.09 -0.01 -0.04 0.08 -0.02 -0.10 -0.06 21 8 -0.02 0.04 0.16 0.08 0.03 -0.02 0.05 0.01 0.12 22 1 -0.01 0.19 0.20 0.11 -0.05 0.01 0.06 0.01 0.13 13 14 15 A A A Frequencies -- 446.7808 480.3960 538.2582 Red. masses -- 2.4871 3.8107 2.3649 Frc consts -- 0.2925 0.5181 0.4037 IR Inten -- 0.3609 7.7570 32.7715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.04 0.03 -0.02 0.11 -0.07 0.05 -0.06 2 1 -0.15 0.02 0.04 -0.15 0.17 0.08 0.07 -0.16 -0.02 3 1 -0.28 0.07 0.08 0.08 -0.03 0.23 -0.17 0.08 -0.21 4 1 -0.02 -0.26 0.17 0.13 -0.05 0.28 -0.14 0.03 -0.19 5 6 0.09 0.03 -0.10 0.03 -0.08 -0.03 -0.03 0.10 0.07 6 6 0.12 -0.06 0.00 0.13 0.01 0.02 -0.01 0.00 0.06 7 1 0.23 -0.17 0.29 0.17 0.03 -0.02 -0.14 -0.06 0.18 8 1 0.18 -0.27 -0.17 0.06 0.04 0.04 0.00 -0.11 -0.03 9 6 0.02 0.06 0.10 0.16 -0.01 -0.01 0.08 -0.06 -0.03 10 1 -0.07 0.12 0.15 0.06 -0.09 0.03 -0.03 -0.02 -0.05 11 6 -0.04 -0.01 -0.04 0.15 0.08 -0.14 0.10 0.03 -0.05 12 1 -0.18 -0.08 -0.02 0.17 0.14 -0.21 0.19 0.12 -0.12 13 1 0.10 0.05 -0.22 0.24 0.20 -0.27 0.09 0.08 -0.06 14 1 -0.15 -0.08 -0.11 -0.07 0.06 -0.12 0.00 0.06 0.00 15 6 0.02 0.12 0.02 -0.06 -0.05 0.02 0.06 0.09 0.00 16 1 -0.04 0.11 0.09 -0.15 -0.10 0.07 0.17 0.17 -0.04 17 1 -0.05 0.03 0.08 -0.14 -0.05 0.05 0.10 0.09 -0.01 18 1 0.06 0.29 0.03 -0.05 0.11 0.02 0.06 -0.03 0.03 19 8 0.07 -0.05 -0.08 -0.24 0.11 -0.02 0.03 -0.10 0.08 20 8 -0.10 0.07 0.06 0.04 -0.07 -0.01 -0.10 -0.06 -0.07 21 8 -0.05 -0.08 -0.02 -0.14 -0.04 0.03 -0.05 -0.07 0.01 22 1 -0.12 -0.18 -0.13 -0.16 0.35 0.05 0.12 0.58 0.37 16 17 18 A A A Frequencies -- 552.9020 566.5116 624.6194 Red. masses -- 1.7974 2.1135 4.6302 Frc consts -- 0.3237 0.3996 1.0643 IR Inten -- 20.8447 42.8959 10.3910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.05 0.03 -0.04 0.03 0.10 -0.10 0.09 2 1 0.00 0.01 -0.04 0.05 -0.13 0.06 0.09 -0.20 0.12 3 1 -0.01 0.04 -0.07 -0.07 0.00 -0.04 -0.08 -0.03 0.01 4 1 -0.08 0.12 -0.11 0.02 -0.11 0.03 0.11 -0.25 0.14 5 6 -0.07 0.03 0.03 0.06 0.05 0.05 0.13 0.05 0.04 6 6 0.00 0.02 0.10 0.00 -0.04 -0.08 0.02 0.03 0.02 7 1 0.04 -0.03 0.24 -0.21 0.02 -0.29 0.07 -0.03 0.19 8 1 -0.02 -0.11 -0.01 0.04 0.11 0.05 -0.02 -0.08 -0.08 9 6 0.04 0.08 0.05 0.01 -0.15 -0.09 -0.10 0.10 0.00 10 1 0.11 -0.01 0.05 -0.05 -0.09 -0.15 0.01 -0.11 0.01 11 6 0.04 0.02 -0.03 0.03 0.00 -0.04 -0.15 -0.03 0.09 12 1 -0.02 -0.02 0.00 0.21 0.12 -0.11 -0.28 -0.15 0.19 13 1 0.11 0.05 -0.10 -0.05 0.08 0.02 -0.17 -0.15 0.14 14 1 0.01 -0.01 -0.06 -0.08 0.05 0.05 0.05 -0.07 0.01 15 6 0.01 -0.03 0.02 0.05 0.10 -0.01 0.11 0.21 -0.02 16 1 0.09 0.02 -0.01 -0.01 0.04 -0.01 0.01 0.16 0.02 17 1 0.04 -0.06 0.02 0.07 0.14 -0.04 0.05 0.24 -0.01 18 1 0.01 -0.14 0.05 0.04 0.12 -0.04 0.12 0.36 -0.04 19 8 0.01 -0.04 0.01 -0.04 0.01 0.05 -0.16 -0.01 0.04 20 8 0.06 -0.09 -0.08 -0.09 0.01 0.03 0.07 -0.24 -0.16 21 8 -0.05 0.04 0.01 0.01 0.05 0.09 0.01 0.06 -0.08 22 1 -0.35 -0.56 -0.55 -0.27 -0.53 -0.45 0.15 0.05 0.13 19 20 21 A A A Frequencies -- 798.4288 862.1787 897.1245 Red. masses -- 4.6962 2.6897 2.7016 Frc consts -- 1.7639 1.1780 1.2811 IR Inten -- 2.0725 1.2270 10.0429 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.13 0.09 -0.05 0.06 -0.07 0.00 0.06 0.06 2 1 0.09 -0.04 0.07 -0.23 0.16 -0.07 0.24 -0.28 0.13 3 1 0.22 -0.17 0.18 -0.17 0.12 -0.01 -0.13 0.10 -0.19 4 1 0.16 -0.10 0.15 0.05 -0.07 0.11 -0.14 0.04 -0.17 5 6 -0.02 0.01 0.01 0.06 -0.02 -0.02 0.01 0.10 0.18 6 6 -0.24 0.05 0.26 0.13 -0.04 0.24 0.14 0.00 -0.06 7 1 -0.33 0.06 0.23 0.12 0.09 -0.06 0.07 -0.01 -0.05 8 1 -0.28 0.02 0.24 0.21 0.19 0.44 0.15 0.02 -0.04 9 6 -0.01 -0.02 -0.02 0.01 -0.10 -0.08 0.02 -0.02 -0.02 10 1 0.06 0.07 0.03 0.05 -0.01 -0.17 -0.02 -0.01 -0.04 11 6 0.09 0.01 -0.06 -0.09 -0.06 0.00 -0.05 -0.02 0.04 12 1 0.29 0.09 -0.06 0.25 0.09 -0.03 -0.11 -0.02 0.01 13 1 -0.06 0.03 0.10 -0.36 0.00 0.26 0.00 0.00 -0.02 14 1 0.14 0.08 0.02 -0.09 0.06 0.16 -0.14 -0.04 0.03 15 6 0.04 0.09 -0.01 0.01 -0.03 0.00 -0.06 -0.06 0.11 16 1 0.08 0.09 -0.06 -0.06 -0.06 0.05 -0.06 -0.23 -0.14 17 1 0.10 0.18 -0.07 -0.07 -0.07 0.04 0.22 0.33 -0.16 18 1 0.02 0.03 -0.03 0.03 0.09 0.01 -0.23 -0.46 -0.05 19 8 0.03 -0.02 -0.32 0.01 -0.01 0.01 -0.02 0.00 -0.19 20 8 -0.03 0.00 0.06 -0.01 0.01 0.01 -0.03 -0.04 0.02 21 8 -0.02 -0.01 0.01 -0.02 0.09 -0.11 0.00 0.02 -0.03 22 1 -0.04 0.01 -0.03 -0.04 0.15 -0.13 0.02 0.06 0.01 22 23 24 A A A Frequencies -- 917.6472 953.9754 974.6302 Red. masses -- 1.7153 1.3952 1.8812 Frc consts -- 0.8510 0.7481 1.0529 IR Inten -- 2.0851 0.4547 2.7098 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.03 0.09 0.01 0.06 0.03 0.10 -0.05 2 1 0.08 -0.12 0.06 0.13 -0.32 0.17 -0.12 -0.05 0.03 3 1 -0.05 0.03 -0.06 -0.26 0.15 -0.17 -0.38 0.27 -0.17 4 1 0.02 -0.08 0.01 0.06 -0.30 0.06 0.08 -0.25 0.11 5 6 0.02 0.05 -0.03 -0.04 0.06 -0.04 0.14 0.03 0.02 6 6 0.00 0.19 -0.02 0.01 -0.05 0.02 -0.05 0.00 0.02 7 1 -0.07 -0.05 0.54 -0.01 0.02 -0.16 -0.14 0.01 -0.01 8 1 0.10 -0.28 -0.40 0.06 0.09 0.14 -0.09 0.01 0.03 9 6 0.01 -0.05 -0.05 0.00 0.00 0.01 -0.07 0.03 -0.03 10 1 0.07 -0.02 0.01 0.00 0.00 -0.03 -0.04 -0.01 0.05 11 6 -0.04 -0.06 0.00 0.01 0.02 0.00 0.01 0.08 -0.08 12 1 0.26 0.12 -0.10 -0.07 -0.03 0.03 -0.05 -0.11 0.16 13 1 -0.19 0.08 0.12 0.04 -0.02 -0.03 -0.09 -0.17 0.11 14 1 -0.18 0.04 0.15 0.05 -0.01 -0.04 0.49 0.05 -0.20 15 6 -0.04 -0.09 -0.02 -0.09 -0.01 -0.05 0.01 -0.10 0.03 16 1 -0.07 -0.04 0.10 0.30 0.40 -0.01 -0.22 -0.29 0.08 17 1 -0.16 -0.25 0.10 -0.04 -0.42 0.13 -0.08 0.01 0.00 18 1 0.03 0.07 0.05 0.04 -0.25 0.18 -0.01 0.11 -0.05 19 8 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.01 20 8 -0.01 0.01 0.00 0.02 0.02 0.00 0.00 -0.02 -0.01 21 8 0.02 0.00 0.02 -0.01 0.01 -0.02 0.00 -0.06 0.08 22 1 0.00 -0.04 -0.01 -0.01 0.02 -0.02 0.00 -0.09 0.08 25 26 27 A A A Frequencies -- 999.0932 1033.1817 1067.5487 Red. masses -- 1.6623 1.4078 1.4973 Frc consts -- 0.9776 0.8854 1.0054 IR Inten -- 11.0006 2.3469 11.8197 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.04 -0.06 0.03 0.09 -0.01 0.06 0.03 2 1 -0.10 0.00 0.00 0.34 -0.24 0.10 0.11 -0.17 0.08 3 1 -0.22 0.16 -0.08 0.12 -0.07 -0.15 -0.13 0.10 -0.17 4 1 0.08 -0.17 0.09 -0.27 0.28 -0.32 -0.09 -0.01 -0.12 5 6 0.08 0.01 0.01 0.00 0.00 0.02 0.02 -0.05 0.00 6 6 -0.11 -0.02 0.00 0.01 -0.03 0.02 -0.03 -0.05 -0.03 7 1 -0.29 -0.01 -0.05 -0.08 -0.01 -0.05 0.40 0.02 -0.12 8 1 -0.23 0.00 0.01 0.08 0.02 0.07 -0.19 0.06 0.06 9 6 0.05 -0.01 0.05 0.00 -0.02 0.00 -0.06 0.09 0.07 10 1 0.02 -0.01 -0.04 0.03 -0.03 -0.06 0.02 0.10 0.15 11 6 0.05 -0.04 0.12 0.00 0.03 0.01 0.04 -0.10 -0.06 12 1 -0.18 0.05 -0.14 -0.12 -0.05 0.06 0.50 0.21 -0.23 13 1 0.38 0.17 -0.31 0.05 -0.04 -0.03 -0.18 0.18 0.09 14 1 -0.50 -0.11 0.11 0.06 -0.02 -0.06 -0.15 0.11 0.22 15 6 0.02 -0.05 0.00 0.06 -0.04 -0.07 0.02 0.01 0.01 16 1 -0.13 -0.16 0.06 -0.16 -0.07 0.19 -0.01 -0.02 -0.01 17 1 -0.07 -0.01 0.01 -0.25 -0.19 0.11 0.03 0.05 -0.02 18 1 0.02 0.12 -0.03 0.18 0.47 -0.02 0.01 0.05 -0.02 19 8 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 -0.02 0.00 0.00 20 8 0.00 0.00 0.00 0.03 0.04 0.00 0.02 0.00 -0.01 21 8 0.00 0.05 -0.07 0.00 0.01 -0.01 -0.01 0.00 0.00 22 1 0.04 0.04 -0.01 -0.02 0.04 -0.03 0.12 -0.19 0.18 28 29 30 A A A Frequencies -- 1069.5968 1125.3409 1173.8847 Red. masses -- 6.9692 1.8627 1.8700 Frc consts -- 4.6976 1.3899 1.5182 IR Inten -- 17.1188 43.8872 1.1035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 0.00 0.04 0.01 -0.03 0.00 -0.05 2 1 0.20 -0.13 0.06 0.03 -0.08 0.04 -0.14 0.14 -0.07 3 1 0.08 -0.06 -0.10 -0.10 0.08 -0.10 -0.03 0.02 0.08 4 1 -0.13 0.12 -0.16 -0.05 -0.03 -0.07 0.01 0.07 0.02 5 6 -0.01 0.00 -0.08 0.01 -0.07 0.00 0.03 -0.05 0.16 6 6 -0.01 -0.05 0.02 -0.05 -0.01 -0.02 0.06 0.04 0.02 7 1 -0.16 0.00 -0.12 0.20 0.02 -0.06 0.40 0.02 0.10 8 1 0.16 0.05 0.12 -0.56 0.00 -0.03 -0.45 0.01 -0.02 9 6 0.00 0.01 0.02 0.19 0.05 -0.06 -0.08 -0.01 -0.13 10 1 -0.41 0.22 0.11 0.07 0.01 0.10 -0.07 0.01 -0.17 11 6 0.01 -0.01 0.00 -0.11 -0.02 0.03 0.03 0.01 0.05 12 1 0.05 0.02 -0.04 -0.07 -0.06 0.11 -0.15 0.01 -0.06 13 1 0.04 0.02 -0.04 -0.23 -0.09 0.18 0.18 0.03 -0.13 14 1 0.01 0.00 0.00 -0.06 0.01 0.06 -0.13 -0.08 -0.05 15 6 0.00 -0.06 -0.07 0.01 0.03 -0.01 -0.03 0.02 -0.09 16 1 -0.08 -0.04 0.08 0.05 0.07 -0.01 0.13 0.28 0.08 17 1 -0.17 -0.23 0.08 0.02 -0.01 0.00 -0.08 -0.26 0.08 18 1 0.07 0.17 -0.01 0.03 0.03 0.02 0.14 0.07 0.14 19 8 0.26 0.40 0.01 0.00 0.02 -0.01 0.02 0.02 -0.05 20 8 -0.21 -0.34 0.04 -0.02 0.00 0.01 -0.01 -0.01 0.01 21 8 -0.01 0.01 -0.02 0.04 -0.05 0.05 -0.01 -0.02 0.04 22 1 0.04 -0.04 0.05 -0.28 0.38 -0.39 0.14 -0.26 0.22 31 32 33 A A A Frequencies -- 1203.5681 1231.4771 1248.7794 Red. masses -- 1.9996 1.3790 2.0024 Frc consts -- 1.7066 1.2322 1.8398 IR Inten -- 31.9587 77.9554 4.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.05 -0.04 0.00 0.00 -0.08 0.02 0.05 2 1 0.11 -0.26 0.14 0.02 0.06 -0.03 0.17 0.02 -0.01 3 1 -0.14 0.12 -0.20 0.04 -0.03 -0.02 0.10 -0.07 -0.16 4 1 -0.06 -0.17 -0.09 -0.06 0.11 -0.07 -0.21 0.23 -0.23 5 6 -0.08 -0.12 -0.12 0.10 -0.03 0.02 0.21 -0.09 -0.11 6 6 -0.04 0.07 0.05 -0.02 0.00 -0.02 0.01 0.04 0.05 7 1 0.59 0.04 0.19 0.02 -0.01 0.02 -0.39 0.01 0.07 8 1 0.05 -0.04 -0.03 -0.09 -0.03 -0.04 -0.17 -0.03 -0.01 9 6 -0.06 -0.13 -0.06 -0.01 -0.09 0.03 0.00 0.01 -0.01 10 1 0.01 -0.11 -0.06 0.33 -0.30 0.81 -0.17 0.14 -0.41 11 6 0.03 0.05 0.04 0.01 0.02 -0.02 0.00 0.00 0.01 12 1 -0.19 -0.03 0.02 0.01 -0.03 0.05 -0.04 -0.01 0.00 13 1 0.23 -0.05 -0.15 0.02 -0.07 0.00 0.01 0.00 -0.01 14 1 0.01 -0.10 -0.14 0.10 0.00 -0.06 -0.01 0.00 0.00 15 6 0.04 0.03 0.06 -0.04 0.02 -0.01 -0.08 0.04 0.04 16 1 -0.01 -0.12 -0.10 0.08 0.10 -0.04 0.17 0.11 -0.20 17 1 0.13 0.28 -0.09 0.06 -0.10 0.01 0.23 -0.03 -0.04 18 1 -0.08 0.03 -0.11 0.01 -0.12 0.08 -0.10 -0.32 0.07 19 8 0.01 0.02 0.02 0.01 0.01 -0.01 -0.02 0.00 0.02 20 8 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 21 8 0.01 0.02 0.00 -0.01 0.07 -0.04 -0.01 -0.01 0.01 22 1 -0.01 -0.01 -0.03 0.02 0.03 0.01 0.06 -0.15 0.10 34 35 36 A A A Frequencies -- 1296.1422 1307.4651 1343.4271 Red. masses -- 2.8284 1.8561 1.5110 Frc consts -- 2.7996 1.8695 1.6067 IR Inten -- 82.3346 25.8783 30.6067 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 -0.05 -0.05 0.00 0.00 0.02 -0.01 2 1 -0.14 0.05 -0.01 0.15 0.10 -0.09 -0.09 0.08 -0.01 3 1 -0.16 0.10 -0.01 0.17 -0.14 0.09 -0.12 0.07 -0.07 4 1 0.01 -0.01 -0.02 0.03 0.16 0.07 -0.04 0.04 -0.07 5 6 0.02 -0.11 0.13 0.13 0.18 -0.03 0.04 -0.11 0.08 6 6 -0.08 0.05 -0.09 -0.14 -0.03 0.00 -0.06 0.01 -0.01 7 1 0.21 -0.04 0.16 0.75 0.02 0.02 -0.08 -0.02 0.07 8 1 0.09 -0.03 -0.14 0.16 0.09 0.11 0.73 0.02 0.03 9 6 0.09 -0.14 0.25 -0.01 -0.02 0.00 -0.07 0.06 -0.04 10 1 -0.18 0.12 -0.60 -0.05 0.02 -0.20 0.01 0.02 0.07 11 6 -0.04 0.04 -0.07 0.00 0.01 0.01 0.01 -0.03 0.03 12 1 0.17 -0.08 0.21 0.01 0.02 -0.01 0.01 0.08 -0.13 13 1 -0.07 -0.18 0.05 0.07 0.00 -0.05 0.07 0.15 -0.09 14 1 0.29 0.11 -0.03 0.01 -0.02 -0.03 -0.01 -0.02 0.03 15 6 -0.01 0.03 -0.04 -0.03 -0.03 0.01 -0.03 0.01 -0.02 16 1 0.07 0.15 0.04 -0.07 -0.09 0.00 0.12 0.17 0.00 17 1 0.04 -0.06 -0.01 -0.01 -0.13 0.04 0.11 0.02 -0.06 18 1 0.11 0.07 0.10 -0.03 -0.16 0.04 0.08 0.07 0.10 19 8 0.00 0.02 -0.03 -0.01 -0.01 0.02 -0.01 0.01 -0.02 20 8 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 8 -0.02 0.06 -0.08 0.02 -0.01 0.00 0.04 -0.04 0.02 22 1 0.04 -0.04 0.01 -0.11 0.18 -0.16 -0.20 0.31 -0.29 37 38 39 A A A Frequencies -- 1397.5620 1409.7485 1425.4375 Red. masses -- 1.3044 1.3468 1.2854 Frc consts -- 1.5011 1.5770 1.5388 IR Inten -- 38.5240 23.3017 21.8986 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 -0.10 0.07 -0.04 0.03 -0.03 2 1 0.00 -0.03 0.01 -0.24 0.48 -0.08 0.17 -0.20 0.01 3 1 0.02 -0.01 0.02 -0.39 0.11 -0.31 0.19 -0.07 0.14 4 1 0.00 -0.01 0.01 -0.12 0.30 -0.33 0.08 -0.11 0.20 5 6 -0.01 0.01 -0.01 -0.02 0.06 -0.03 0.01 0.02 -0.01 6 6 0.07 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.01 7 1 -0.11 -0.03 0.08 0.04 0.00 -0.01 0.01 0.03 -0.09 8 1 -0.35 0.04 0.01 -0.13 0.01 0.02 0.00 -0.05 -0.04 9 6 -0.10 -0.03 0.05 0.00 -0.01 0.01 0.04 0.01 -0.01 10 1 -0.04 0.01 -0.06 0.00 -0.01 0.00 0.02 0.00 0.02 11 6 -0.06 -0.03 0.04 -0.01 0.00 0.00 -0.06 -0.01 0.03 12 1 0.35 0.26 -0.17 0.04 0.02 0.00 0.16 0.11 -0.03 13 1 0.27 0.08 -0.33 0.02 -0.02 -0.02 0.11 -0.02 -0.14 14 1 0.42 -0.07 -0.11 0.03 -0.01 -0.02 0.18 -0.04 -0.06 15 6 0.01 0.02 0.00 -0.02 -0.07 0.02 -0.06 -0.11 0.02 16 1 -0.07 -0.06 0.00 0.18 0.14 0.02 0.31 0.28 0.03 17 1 -0.06 -0.07 0.06 0.05 0.22 -0.14 0.23 0.34 -0.28 18 1 -0.02 -0.10 -0.03 0.01 0.25 -0.01 0.10 0.45 0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.04 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 -0.17 0.30 -0.28 0.00 0.00 -0.01 0.05 -0.10 0.08 40 41 42 A A A Frequencies -- 1435.7121 1479.3398 1484.3832 Red. masses -- 1.6449 1.0864 1.0562 Frc consts -- 1.9977 1.4008 1.3712 IR Inten -- 32.5260 3.3918 5.8370 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 0.00 0.01 2 1 -0.08 0.10 -0.01 0.07 -0.02 -0.01 0.27 0.14 -0.11 3 1 -0.09 0.03 -0.09 -0.02 0.01 0.00 -0.04 -0.01 -0.22 4 1 -0.04 0.03 -0.10 0.03 0.03 0.05 0.10 0.00 0.20 5 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.00 -0.02 0.00 6 6 -0.06 -0.01 0.01 0.00 -0.02 -0.07 0.00 0.00 -0.02 7 1 0.05 0.04 -0.10 -0.07 -0.25 0.52 -0.01 -0.08 0.19 8 1 0.30 -0.06 -0.02 -0.02 0.47 0.36 0.00 0.16 0.13 9 6 0.13 0.04 -0.08 0.03 0.01 0.00 0.01 0.00 -0.03 10 1 0.09 0.01 0.07 -0.01 -0.02 0.02 -0.02 -0.05 0.02 11 6 -0.13 -0.01 0.07 0.00 0.01 0.02 -0.02 -0.03 -0.02 12 1 0.30 0.22 -0.05 -0.04 0.16 -0.23 -0.04 -0.22 0.27 13 1 0.21 -0.08 -0.27 -0.11 -0.10 0.17 0.11 0.26 -0.24 14 1 0.32 -0.10 -0.14 -0.03 -0.22 -0.27 0.15 0.32 0.38 15 6 0.03 0.05 0.00 0.00 -0.01 0.00 0.02 -0.01 -0.01 16 1 -0.13 -0.13 -0.04 0.02 0.07 0.08 0.03 0.15 0.19 17 1 -0.10 -0.16 0.13 -0.07 0.10 -0.03 -0.23 0.17 0.00 18 1 -0.06 -0.19 -0.07 -0.01 -0.03 -0.01 -0.06 -0.14 -0.08 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.19 -0.34 0.31 0.03 -0.07 0.05 0.02 -0.04 0.03 43 44 45 A A A Frequencies -- 1486.6348 1492.2256 1497.8376 Red. masses -- 1.0615 1.0484 1.0574 Frc consts -- 1.3823 1.3755 1.3977 IR Inten -- 2.6160 1.7213 3.0542 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.01 -0.03 -0.03 0.00 0.00 0.00 2 1 -0.32 -0.23 0.14 0.30 -0.08 -0.06 0.03 0.03 -0.02 3 1 0.01 0.03 0.33 -0.31 0.13 0.14 -0.01 0.00 -0.04 4 1 -0.11 0.07 -0.24 0.18 0.38 0.25 0.01 0.00 0.02 5 6 0.00 0.02 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00 6 6 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 7 1 0.00 -0.11 0.23 -0.02 0.01 -0.03 0.04 0.04 -0.09 8 1 -0.02 0.22 0.18 0.02 -0.04 -0.03 -0.03 -0.09 -0.07 9 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.03 -0.02 0.02 10 1 -0.02 -0.05 0.02 0.01 0.01 0.00 -0.01 -0.03 -0.01 11 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.04 0.02 12 1 -0.05 -0.13 0.16 0.01 0.02 -0.02 -0.45 0.08 -0.39 13 1 0.06 0.20 -0.15 -0.01 -0.04 0.02 -0.27 0.58 0.11 14 1 0.12 0.21 0.25 -0.02 -0.03 -0.03 0.42 -0.03 -0.06 15 6 -0.02 0.00 0.02 0.01 0.00 0.04 0.00 0.00 0.00 16 1 0.03 -0.16 -0.28 0.27 -0.02 -0.37 -0.01 -0.02 -0.02 17 1 0.25 -0.20 0.02 -0.12 -0.18 0.15 0.02 -0.02 0.00 18 1 0.02 0.21 0.02 -0.24 0.21 -0.36 0.01 0.02 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 22 1 0.02 -0.03 0.04 -0.01 0.01 -0.02 0.03 -0.05 0.04 46 47 48 A A A Frequencies -- 1502.9777 1517.2754 1660.9479 Red. masses -- 1.0582 1.0561 1.0483 Frc consts -- 1.4084 1.4325 1.7039 IR Inten -- 2.1705 7.5926 12.2917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.02 -0.03 -0.03 0.00 0.00 0.00 2 1 0.32 0.20 -0.13 0.07 -0.26 0.06 0.00 0.00 0.00 3 1 -0.10 0.01 -0.27 -0.35 0.18 0.38 0.00 0.00 0.00 4 1 0.14 0.02 0.25 0.09 0.48 0.04 0.00 0.00 0.00 5 6 -0.05 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 7 1 -0.04 -0.03 0.05 -0.01 0.03 -0.05 -0.01 -0.03 0.02 8 1 -0.03 0.05 0.03 0.00 -0.05 -0.03 -0.01 0.03 0.02 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 -0.01 10 1 0.00 -0.01 0.01 0.01 0.00 0.00 0.59 0.80 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.03 -0.01 0.03 -0.01 0.00 0.00 -0.06 -0.03 0.02 13 1 0.02 -0.03 -0.01 0.01 0.02 -0.01 0.01 0.03 -0.01 14 1 -0.02 0.01 0.01 0.02 0.01 0.01 0.03 0.02 0.01 15 6 -0.02 0.03 -0.01 0.00 0.01 -0.03 0.00 0.00 0.00 16 1 -0.23 -0.29 -0.15 -0.23 0.03 0.33 0.00 0.00 0.00 17 1 0.50 -0.23 -0.06 0.05 0.18 -0.12 0.01 0.00 0.00 18 1 0.25 0.14 0.33 0.17 -0.23 0.27 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.01 0.00 0.02 0.01 -0.01 0.01 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 3038.8966 3052.7393 3053.6535 Red. masses -- 1.0432 1.0539 1.0388 Frc consts -- 5.6763 5.7866 5.7071 IR Inten -- 18.1200 14.2663 16.3845 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 0.02 -0.02 2 1 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.08 0.16 0.44 3 1 0.00 0.00 0.00 0.01 0.02 0.00 -0.15 -0.31 0.02 4 1 0.00 0.00 0.00 -0.03 0.00 0.02 0.37 -0.03 -0.22 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 -0.04 -0.04 0.00 0.02 0.02 7 1 0.01 -0.08 -0.03 -0.04 0.68 0.26 0.02 -0.29 -0.11 8 1 0.00 0.04 -0.04 -0.01 -0.24 0.27 0.00 0.11 -0.12 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.24 0.66 0.44 -0.02 0.06 0.04 0.01 -0.02 -0.02 13 1 -0.26 -0.09 -0.26 -0.02 -0.01 -0.02 0.01 0.00 0.01 14 1 0.05 -0.31 0.23 0.00 -0.02 0.02 0.00 0.01 -0.01 15 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.03 -0.01 16 1 0.00 0.00 0.00 0.24 -0.23 0.17 0.23 -0.23 0.17 17 1 0.00 0.00 0.00 -0.09 -0.12 -0.28 -0.09 -0.12 -0.27 18 1 0.00 0.00 0.00 -0.25 0.05 0.18 -0.26 0.05 0.19 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3057.4706 3116.3443 3120.0030 Red. masses -- 1.0418 1.0962 1.0963 Frc consts -- 5.7378 6.2721 6.2876 IR Inten -- 17.3431 2.3652 18.7512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.00 0.00 0.01 -0.01 0.00 0.01 2 1 0.08 0.15 0.40 -0.01 -0.02 -0.05 -0.02 -0.03 -0.08 3 1 -0.14 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.35 -0.03 -0.21 0.07 -0.01 -0.04 0.09 -0.01 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 -0.02 0.00 0.05 -0.03 0.00 0.06 -0.03 7 1 -0.02 0.37 0.14 0.02 -0.27 -0.11 0.01 -0.28 -0.12 8 1 -0.01 -0.13 0.14 -0.02 -0.39 0.46 -0.02 -0.41 0.49 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 6 0.00 0.00 0.00 -0.01 -0.06 -0.01 0.01 0.05 0.02 12 1 -0.01 0.03 0.02 -0.12 0.31 0.21 0.11 -0.28 -0.19 13 1 -0.01 0.00 -0.01 0.28 0.07 0.26 -0.31 -0.08 -0.29 14 1 0.00 -0.01 0.01 -0.06 0.37 -0.31 0.05 -0.30 0.25 15 6 -0.01 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 1 -0.24 0.24 -0.17 -0.02 0.01 -0.01 -0.03 0.02 -0.02 17 1 0.09 0.12 0.26 0.01 0.01 0.01 0.01 0.01 0.02 18 1 0.26 -0.05 -0.19 -0.03 0.01 0.02 -0.05 0.01 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3130.6985 3131.5624 3142.3654 Red. masses -- 1.1023 1.1024 1.1027 Frc consts -- 6.3656 6.3694 6.4153 IR Inten -- 10.5287 19.6488 16.9411 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.07 -0.01 0.01 0.02 -0.01 0.01 0.02 2 1 0.13 0.23 0.62 -0.03 -0.05 -0.15 -0.03 -0.05 -0.15 3 1 0.07 0.14 -0.03 0.00 0.00 0.00 -0.02 -0.04 0.01 4 1 -0.54 0.04 0.30 0.14 -0.01 -0.08 0.12 -0.01 -0.06 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 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.06 -0.03 0.00 0.04 0.02 0.00 -0.03 -0.01 8 1 -0.01 -0.09 0.11 0.00 0.06 -0.06 0.00 -0.02 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.02 -0.01 -0.02 0.02 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.00 0.03 0.08 -0.03 0.04 -0.03 0.03 0.08 16 1 -0.11 0.11 -0.07 -0.46 0.47 -0.33 0.04 -0.04 0.05 17 1 -0.07 -0.11 -0.23 -0.12 -0.20 -0.41 -0.20 -0.26 -0.57 18 1 0.05 -0.01 -0.03 -0.33 0.05 0.26 0.58 -0.09 -0.41 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3149.9539 3152.4510 3797.3702 Red. masses -- 1.1023 1.1032 1.0649 Frc consts -- 6.4440 6.4597 9.0472 IR Inten -- 12.5023 12.4230 38.8249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.03 0.06 0.21 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.36 0.78 -0.05 0.02 0.05 0.00 0.00 0.00 0.00 4 1 0.38 -0.04 -0.22 0.03 0.00 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 0.04 -0.05 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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.05 -0.03 0.07 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 13 1 0.03 0.01 0.03 -0.51 -0.16 -0.48 0.00 0.00 0.00 14 1 0.00 -0.03 0.03 -0.07 0.53 -0.42 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.83 -0.09 0.54 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 742.434501531.405551587.00526 X 0.99964 0.02488 -0.01002 Y -0.02666 0.96287 -0.26864 Z 0.00296 0.26881 0.96319 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11666 0.05656 0.05458 Rotational constants (GHZ): 2.43084 1.17849 1.13720 1 imaginary frequencies ignored. Zero-point vibrational energy 486341.6 (Joules/Mol) 116.23844 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.81 215.14 279.93 327.63 341.43 (Kelvin) 391.04 403.18 449.57 493.61 543.57 568.91 642.82 691.18 774.43 795.50 815.08 898.69 1148.76 1240.48 1290.76 1320.29 1372.56 1402.27 1437.47 1486.52 1535.96 1538.91 1619.11 1688.96 1731.66 1771.82 1796.71 1864.86 1881.15 1932.89 2010.78 2028.31 2050.88 2065.67 2128.44 2135.69 2138.93 2146.98 2155.05 2162.45 2183.02 2389.73 4372.29 4392.21 4393.52 4399.01 4483.72 4488.98 4504.37 4505.61 4521.16 4532.08 4535.67 5463.56 Zero-point correction= 0.185238 (Hartree/Particle) Thermal correction to Energy= 0.195272 Thermal correction to Enthalpy= 0.196216 Thermal correction to Gibbs Free Energy= 0.150402 Sum of electronic and zero-point Energies= -461.830137 Sum of electronic and thermal Energies= -461.820103 Sum of electronic and thermal Enthalpies= -461.819159 Sum of electronic and thermal Free Energies= -461.864973 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.535 38.783 96.423 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 28.980 Vibrational 120.757 32.821 25.496 Vibration 1 0.599 1.966 4.056 Vibration 2 0.618 1.903 2.678 Vibration 3 0.635 1.847 2.184 Vibration 4 0.651 1.799 1.897 Vibration 5 0.656 1.784 1.823 Vibration 6 0.675 1.725 1.585 Vibration 7 0.680 1.710 1.532 Vibration 8 0.701 1.650 1.349 Vibration 9 0.722 1.589 1.198 Vibration 10 0.748 1.517 1.048 Vibration 11 0.762 1.480 0.980 Vibration 12 0.806 1.368 0.806 Vibration 13 0.837 1.294 0.709 Vibration 14 0.893 1.165 0.569 Vibration 15 0.908 1.133 0.538 Vibration 16 0.922 1.104 0.511 Q Log10(Q) Ln(Q) Total Bot 0.660615D-69 -69.180051 -159.292955 Total V=0 0.105490D+17 16.023213 36.894812 Vib (Bot) 0.113829D-82 -82.943747 -190.985036 Vib (Bot) 1 0.280315D+01 0.447646 1.030744 Vib (Bot) 2 0.135624D+01 0.132336 0.304715 Vib (Bot) 3 0.102695D+01 0.011550 0.026595 Vib (Bot) 4 0.865795D+00 -0.062585 -0.144107 Vib (Bot) 5 0.827288D+00 -0.082343 -0.189602 Vib (Bot) 6 0.710431D+00 -0.148478 -0.341884 Vib (Bot) 7 0.686015D+00 -0.163666 -0.376855 Vib (Bot) 8 0.604295D+00 -0.218751 -0.503693 Vib (Bot) 9 0.540181D+00 -0.267461 -0.615851 Vib (Bot) 10 0.479304D+00 -0.319389 -0.735419 Vib (Bot) 11 0.452265D+00 -0.344607 -0.793487 Vib (Bot) 12 0.384830D+00 -0.414731 -0.954954 Vib (Bot) 13 0.348025D+00 -0.458390 -1.055481 Vib (Bot) 14 0.294832D+00 -0.530425 -1.221349 Vib (Bot) 15 0.283043D+00 -0.548148 -1.262156 Vib (Bot) 16 0.272608D+00 -0.564462 -1.299722 Vib (V=0) 0.181768D+03 2.259517 5.202731 Vib (V=0) 1 0.334739D+01 0.524707 1.208182 Vib (V=0) 2 0.194547D+01 0.289024 0.665503 Vib (V=0) 3 0.164220D+01 0.215427 0.496039 Vib (V=0) 4 0.149980D+01 0.176033 0.405332 Vib (V=0) 5 0.146665D+01 0.166326 0.382979 Vib (V=0) 6 0.136874D+01 0.136321 0.313892 Vib (V=0) 7 0.134889D+01 0.129977 0.299283 Vib (V=0) 8 0.128433D+01 0.108676 0.250237 Vib (V=0) 9 0.123607D+01 0.092042 0.211935 Vib (V=0) 10 0.119263D+01 0.076505 0.176159 Vib (V=0) 11 0.117420D+01 0.069742 0.160586 Vib (V=0) 12 0.113095D+01 0.053442 0.123055 Vib (V=0) 13 0.110920D+01 0.045009 0.103637 Vib (V=0) 14 0.108045D+01 0.033606 0.077381 Vib (V=0) 15 0.107455D+01 0.031229 0.071907 Vib (V=0) 16 0.106949D+01 0.029175 0.067179 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.480850D+06 5.682010 13.083311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000280 -0.000000043 -0.000000402 2 1 0.000000156 -0.000001085 -0.000000750 3 1 -0.000000168 -0.000000202 -0.000001105 4 1 -0.000000475 -0.000000225 -0.000000805 5 6 0.000000810 0.000000476 -0.000001254 6 6 0.000000942 -0.000000323 0.000001017 7 1 0.000000472 -0.000000704 0.000000414 8 1 -0.000000385 -0.000000835 -0.000000532 9 6 0.000004803 -0.000008125 -0.000008608 10 1 -0.000006467 0.000009555 0.000008440 11 6 0.000000000 -0.000001410 -0.000000177 12 1 0.000000782 -0.000000331 0.000000509 13 1 0.000000147 0.000000482 0.000000411 14 1 0.000000146 -0.000000185 -0.000000344 15 6 0.000000190 0.000000160 0.000000768 16 1 -0.000000170 0.000000104 0.000000702 17 1 -0.000000080 -0.000000366 0.000000423 18 1 -0.000000287 0.000000280 0.000000393 19 8 0.000014578 0.000020903 -0.000002960 20 8 -0.000014512 -0.000021357 0.000000821 21 8 -0.000000083 0.000001288 0.000001724 22 1 -0.000000680 0.000001945 0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021357 RMS 0.000005105 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023542 RMS 0.000002571 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 --- -0.06872 0.00143 0.00184 0.00311 0.00352 Eigenvalues --- 0.00454 0.01006 0.02025 0.03108 0.03728 Eigenvalues --- 0.03765 0.04125 0.04344 0.04391 0.04412 Eigenvalues --- 0.04435 0.04519 0.04607 0.04699 0.06227 Eigenvalues --- 0.06294 0.06751 0.08021 0.08967 0.10760 Eigenvalues --- 0.11961 0.12279 0.12424 0.12643 0.13436 Eigenvalues --- 0.14261 0.14603 0.14742 0.15103 0.15251 Eigenvalues --- 0.15689 0.17169 0.18626 0.19018 0.22253 Eigenvalues --- 0.25249 0.26007 0.26107 0.29046 0.30686 Eigenvalues --- 0.31076 0.33161 0.33377 0.33483 0.34029 Eigenvalues --- 0.34038 0.34307 0.34338 0.34408 0.34571 Eigenvalues --- 0.34809 0.34953 0.34962 0.41436 0.52437 Eigenvectors required to have negative eigenvalues: R14 R11 R21 A25 A19 1 0.74558 -0.58965 -0.14058 -0.09894 0.08652 D52 D36 R13 D45 A23 1 0.08577 -0.06171 0.06068 -0.05678 0.05536 Angle between quadratic step and forces= 65.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003983 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 2.06088 0.00000 0.00000 0.00000 0.00000 2.06088 R2 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 R3 2.05907 0.00000 0.00000 0.00000 0.00000 2.05906 R4 2.87193 0.00000 0.00000 0.00000 0.00000 2.87193 R5 2.93969 0.00000 0.00000 0.00000 0.00000 2.93969 R6 2.87343 0.00000 0.00000 0.00000 0.00000 2.87343 R7 2.72840 0.00000 0.00000 -0.00001 -0.00001 2.72838 R8 2.06513 0.00000 0.00000 0.00000 0.00000 2.06513 R9 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R10 2.86945 0.00000 0.00000 0.00000 0.00000 2.86945 R11 2.46445 -0.00001 0.00000 -0.00002 -0.00002 2.46443 R12 2.83441 0.00000 0.00000 0.00000 0.00000 2.83440 R13 2.60682 0.00000 0.00000 -0.00001 -0.00001 2.60681 R14 2.37107 0.00000 0.00000 -0.00007 -0.00007 2.37099 R15 2.06664 0.00000 0.00000 0.00000 0.00000 2.06664 R16 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R17 2.05723 0.00000 0.00000 0.00000 0.00000 2.05722 R18 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R19 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R20 2.05860 0.00000 0.00000 0.00000 0.00000 2.05860 R21 2.62013 0.00002 0.00000 0.00010 0.00010 2.62023 R22 1.82211 0.00000 0.00000 0.00000 0.00000 1.82211 A1 1.89744 0.00000 0.00000 0.00000 0.00000 1.89744 A2 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A3 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A4 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A5 1.92362 0.00000 0.00000 -0.00001 -0.00001 1.92361 A6 1.92677 0.00000 0.00000 0.00000 0.00000 1.92677 A7 1.94578 0.00000 0.00000 -0.00001 -0.00001 1.94578 A8 1.94463 0.00000 0.00000 0.00000 0.00000 1.94463 A9 1.91903 0.00000 0.00000 0.00001 0.00001 1.91904 A10 1.95588 0.00000 0.00000 -0.00001 -0.00001 1.95587 A11 1.88532 0.00000 0.00000 0.00001 0.00001 1.88533 A12 1.80718 0.00000 0.00000 0.00000 0.00000 1.80718 A13 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A14 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A15 1.96978 0.00000 0.00000 -0.00001 -0.00001 1.96978 A16 1.88059 0.00000 0.00000 0.00000 0.00000 1.88060 A17 1.89906 0.00000 0.00000 0.00001 0.00001 1.89906 A18 1.88263 0.00000 0.00000 -0.00001 -0.00001 1.88262 A19 1.68206 0.00000 0.00000 -0.00002 -0.00002 1.68204 A20 2.04132 0.00000 0.00000 0.00001 0.00001 2.04133 A21 2.00379 0.00000 0.00000 0.00001 0.00001 2.00380 A22 1.94091 0.00000 0.00000 -0.00004 -0.00004 1.94087 A23 1.83260 0.00000 0.00000 0.00004 0.00004 1.83264 A24 1.93507 0.00000 0.00000 0.00001 0.00001 1.93508 A25 2.52154 0.00000 0.00000 0.00006 0.00006 2.52160 A26 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A27 1.92419 0.00000 0.00000 0.00000 0.00000 1.92420 A28 1.93188 0.00000 0.00000 0.00000 0.00000 1.93188 A29 1.88726 0.00000 0.00000 0.00000 0.00000 1.88726 A30 1.89114 0.00000 0.00000 0.00000 0.00000 1.89114 A31 1.90361 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.94295 0.00000 0.00000 0.00000 0.00000 1.94294 A33 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A34 1.92656 0.00000 0.00000 0.00000 0.00000 1.92656 A35 1.88628 0.00000 0.00000 0.00000 0.00000 1.88628 A36 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A37 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A38 1.91196 0.00000 0.00000 -0.00001 -0.00001 1.91195 A39 1.71000 0.00000 0.00000 -0.00002 -0.00002 1.70998 A40 1.87974 0.00000 0.00000 0.00001 0.00001 1.87974 D1 -1.02619 0.00000 0.00000 0.00001 0.00001 -1.02618 D2 1.17324 0.00000 0.00000 -0.00001 -0.00001 1.17324 D3 -3.11665 0.00000 0.00000 0.00000 0.00000 -3.11665 D4 1.06516 0.00000 0.00000 0.00001 0.00001 1.06517 D5 -3.01859 0.00000 0.00000 -0.00001 -0.00001 -3.01860 D6 -1.02530 0.00000 0.00000 0.00000 0.00000 -1.02530 D7 -3.11904 0.00000 0.00000 0.00000 0.00000 -3.11904 D8 -0.91961 0.00000 0.00000 -0.00001 -0.00001 -0.91962 D9 1.07369 0.00000 0.00000 -0.00001 -0.00001 1.07368 D10 1.94893 0.00000 0.00000 -0.00006 -0.00006 1.94887 D11 -0.11372 0.00000 0.00000 -0.00007 -0.00007 -0.11379 D12 -2.21407 0.00000 0.00000 -0.00006 -0.00006 -2.21412 D13 -0.24429 0.00000 0.00000 -0.00005 -0.00005 -0.24434 D14 -2.30694 0.00000 0.00000 -0.00006 -0.00006 -2.30700 D15 1.87589 0.00000 0.00000 -0.00004 -0.00004 1.87585 D16 -2.22398 0.00000 0.00000 -0.00005 -0.00005 -2.22403 D17 1.99656 0.00000 0.00000 -0.00006 -0.00006 1.99650 D18 -0.10379 0.00000 0.00000 -0.00005 -0.00005 -0.10384 D19 -3.11486 0.00000 0.00000 -0.00001 -0.00001 -3.11487 D20 -1.02834 0.00000 0.00000 -0.00001 -0.00001 -1.02835 D21 1.05786 0.00000 0.00000 -0.00001 -0.00001 1.05785 D22 -0.92101 0.00000 0.00000 -0.00002 -0.00002 -0.92103 D23 1.16551 0.00000 0.00000 -0.00002 -0.00002 1.16549 D24 -3.03147 0.00000 0.00000 -0.00002 -0.00002 -3.03150 D25 1.10649 0.00000 0.00000 -0.00002 -0.00002 1.10648 D26 -3.09017 0.00000 0.00000 -0.00002 -0.00002 -3.09019 D27 -1.00397 0.00000 0.00000 -0.00001 -0.00001 -1.00399 D28 1.17770 0.00000 0.00000 0.00006 0.00006 1.17776 D29 -0.94916 0.00000 0.00000 0.00006 0.00006 -0.94910 D30 -3.02595 0.00000 0.00000 0.00006 0.00006 -3.02589 D31 0.74854 0.00000 0.00000 0.00003 0.00003 0.74857 D32 2.80316 0.00000 0.00000 -0.00003 -0.00003 2.80313 D33 -1.16764 0.00000 0.00000 0.00000 0.00000 -1.16764 D34 2.87713 0.00000 0.00000 0.00004 0.00004 2.87717 D35 -1.35143 0.00000 0.00000 -0.00003 -0.00003 -1.35146 D36 0.96095 0.00000 0.00000 0.00001 0.00001 0.96095 D37 -1.37054 0.00000 0.00000 0.00004 0.00004 -1.37051 D38 0.68408 0.00000 0.00000 -0.00002 -0.00002 0.68406 D39 2.99646 0.00000 0.00000 0.00001 0.00001 2.99647 D40 -0.70434 0.00000 0.00000 -0.00001 -0.00001 -0.70435 D41 -2.83687 0.00000 0.00000 0.00001 0.00001 -2.83686 D42 1.35239 0.00000 0.00000 0.00000 0.00000 1.35239 D43 1.13141 0.00000 0.00000 0.00000 0.00000 1.13141 D44 -3.06893 0.00000 0.00000 0.00000 0.00000 -3.06893 D45 -0.96116 0.00000 0.00000 0.00000 0.00000 -0.96116 D46 3.03953 0.00000 0.00000 -0.00006 -0.00006 3.03947 D47 -1.16081 0.00000 0.00000 -0.00006 -0.00006 -1.16086 D48 0.94696 0.00000 0.00000 -0.00006 -0.00006 0.94691 D49 -1.21162 0.00000 0.00000 -0.00004 -0.00004 -1.21165 D50 0.87123 0.00000 0.00000 -0.00003 -0.00003 0.87119 D51 2.97900 0.00000 0.00000 -0.00003 -0.00003 2.97897 D52 0.93632 0.00000 0.00000 -0.00006 -0.00006 0.93626 D53 -0.88768 0.00000 0.00000 -0.00006 -0.00006 -0.88774 D54 -2.98548 0.00000 0.00000 -0.00003 -0.00003 -2.98551 D55 -0.25963 0.00000 0.00000 0.00000 0.00000 -0.25963 D56 1.13812 0.00000 0.00000 -0.00002 -0.00002 1.13810 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000172 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-1.752995D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5198 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5556 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5206 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4438 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0928 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5184 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3041 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4999 -DE/DX = 0.0 ! ! R13 R(9,21) 1.3795 -DE/DX = 0.0 ! ! R14 R(10,20) 1.2547 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0936 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0886 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0904 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0894 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3865 -DE/DX = 0.0 ! ! R22 R(21,22) 0.9642 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7155 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.693 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.9436 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8352 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.2153 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.396 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.4851 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.4191 -DE/DX = 0.0 ! ! A9 A(1,5,19) 109.9524 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.0636 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.0207 -DE/DX = 0.0 ! ! A12 A(15,5,19) 103.5441 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.6608 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.7511 -DE/DX = 0.0 ! ! A15 A(5,6,9) 112.8603 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.75 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.8079 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.8668 -DE/DX = 0.0 ! ! A19 A(6,9,10) 96.375 -DE/DX = 0.0 ! ! A20 A(6,9,11) 116.9591 -DE/DX = 0.0 ! ! A21 A(6,9,21) 114.8087 -DE/DX = 0.0 ! ! A22 A(10,9,11) 111.2059 -DE/DX = 0.0 ! ! A23 A(10,9,21) 105.0004 -DE/DX = 0.0 ! ! A24 A(11,9,21) 110.8713 -DE/DX = 0.0 ! ! A25 A(9,10,20) 144.4733 -DE/DX = 0.0 ! ! A26 A(9,11,12) 110.2835 -DE/DX = 0.0 ! ! A27 A(9,11,13) 110.2482 -DE/DX = 0.0 ! ! A28 A(9,11,14) 110.6887 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.1318 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.3541 -DE/DX = 0.0 ! ! A31 A(13,11,14) 109.0691 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.3226 -DE/DX = 0.0 ! ! A33 A(5,15,17) 109.6618 -DE/DX = 0.0 ! ! A34 A(5,15,18) 110.3835 -DE/DX = 0.0 ! ! A35 A(16,15,17) 108.0758 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.7874 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.5354 -DE/DX = 0.0 ! ! A38 A(5,19,20) 109.547 -DE/DX = 0.0 ! ! A39 A(10,20,19) 97.9757 -DE/DX = 0.0 ! ! A40 A(9,21,22) 107.701 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -58.7963 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 67.2219 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -178.5706 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 61.0292 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -172.9526 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -58.7451 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -178.7079 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -52.6898 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 61.5177 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 111.6655 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -6.5155 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -126.8568 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -13.9969 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -132.1779 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 107.4809 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -127.4247 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 114.3943 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -5.9469 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -178.4683 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -58.9195 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 60.6108 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -52.7698 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 66.779 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -173.6907 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 63.3975 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -177.0538 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -57.5234 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 67.4773 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -54.3829 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -173.3744 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 42.8882 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 160.6095 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -66.901 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 164.8473 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -77.4313 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 55.0581 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -78.5264 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 39.1949 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 171.6844 -DE/DX = 0.0 ! ! D40 D(6,9,10,20) -40.3556 -DE/DX = 0.0 ! ! D41 D(11,9,10,20) -162.5407 -DE/DX = 0.0 ! ! D42 D(21,9,10,20) 77.4862 -DE/DX = 0.0 ! ! D43 D(6,9,11,12) 64.8251 -DE/DX = 0.0 ! ! D44 D(6,9,11,13) -175.8366 -DE/DX = 0.0 ! ! D45 D(6,9,11,14) -55.0703 -DE/DX = 0.0 ! ! D46 D(10,9,11,12) 174.1524 -DE/DX = 0.0 ! ! D47 D(10,9,11,13) -66.5094 -DE/DX = 0.0 ! ! D48 D(10,9,11,14) 54.257 -DE/DX = 0.0 ! ! D49 D(21,9,11,12) -69.4205 -DE/DX = 0.0 ! ! D50 D(21,9,11,13) 49.9177 -DE/DX = 0.0 ! ! D51 D(21,9,11,14) 170.6841 -DE/DX = 0.0 ! ! D52 D(6,9,21,22) 53.647 -DE/DX = 0.0 ! ! D53 D(10,9,21,22) -50.8603 -DE/DX = 0.0 ! ! D54 D(11,9,21,22) -171.0555 -DE/DX = 0.0 ! ! D55 D(9,10,20,19) -14.8758 -DE/DX = 0.0 ! ! D56 D(5,19,20,10) 65.2096 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE213\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\09-Mar-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\C,2.0637311795,-0.8008609714,0.9681883436\H,2.271020 76,-0.3874572047,1.9558509215\H,1.5970050901,-1.7765908479,1.088955344 8\H,3.0067821045,-0.9253549993,0.4367677502\C,1.1415244786,0.130858264 4,0.1993575883\C,-0.2015539619,0.3522393296,0.9524024403\H,-0.25861738 65,1.3844492597,1.3067190513\H,-0.2473674873,-0.3006237164,1.822908950 2\C,-1.4166268646,0.0632055622,0.0888391468\H,-0.9523853704,-1.0280506 196,-0.453744808\C,-2.7114993272,-0.1933742261,0.8010054335\H,-3.03411 37973,0.7040972961,1.3362322286\H,-3.4881128248,-0.459097041,0.0864560 271\H,-2.6002707205,-1.0012204218,1.522214773\C,1.8318317878,1.4436976 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Job cpu time: 7 days 14 hours 39 minutes 25.9 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 06:29:02 2018.