Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8208632/Gau-54490.inp" -scrdir="/scratch/8208632/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 54495. 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 26-Nov-2017 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=23-mhp-avtz-16ooh-14-ts106.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 2.03879 0.86478 -0.06835 1 1.90896 1.61439 -0.85467 1 1.90104 1.34889 0.89896 1 3.0601 0.47198 -0.12415 6 1.06623 -0.30199 -0.25142 6 -0.45918 0.09027 -0.09856 1 -0.2666 -0.02046 1.25297 6 -1.48544 -0.95901 -0.49753 1 -1.08931 -1.92814 -0.17664 1 -1.56736 -0.99431 -1.59478 6 -2.87345 -0.73001 0.11811 1 -3.31004 0.21732 -0.21398 1 -3.55369 -1.53662 -0.17736 1 -2.82026 -0.72049 1.21296 6 1.37609 -1.08238 -1.53005 1 0.75718 -1.97802 -1.62385 1 1.21007 -0.4433 -2.40442 1 2.42759 -1.38954 -1.52972 8 1.17934 -1.24528 0.84059 8 0.57254 -0.59344 1.95512 8 -0.90552 1.30218 -0.57178 8 -0.28814 2.43061 0.14179 1 -1.10161 2.91576 0.3757 Add virtual bond connecting atoms C6 and H7 Dist= 2.59D+00. Add virtual bond connecting atoms O20 and H7 Dist= 2.33D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0957 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5299 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5824 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5297 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4474 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3697 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.521 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.3755 calculate D2E/DX2 analytically ! ! R11 R(7,20) 1.2351 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.095 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.1009 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5356 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0947 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0957 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0962 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0927 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0957 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0954 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.4266 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.471 calculate D2E/DX2 analytically ! ! R23 R(22,23) 0.9756 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.565 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6408 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.1654 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7896 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.3721 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 108.243 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 114.3416 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.1197 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 110.9185 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.7329 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 99.4391 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 106.3985 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 86.5452 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 117.005 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 119.8666 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.3337 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 117.152 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 107.3763 calculate D2E/DX2 analytically ! ! A19 A(6,7,20) 133.9479 calculate D2E/DX2 analytically ! ! A20 A(6,8,9) 106.8342 calculate D2E/DX2 analytically ! ! A21 A(6,8,10) 109.4983 calculate D2E/DX2 analytically ! ! A22 A(6,8,11) 113.6934 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 106.8954 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 109.9673 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 109.7008 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 111.5883 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 110.0755 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 110.969 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.9175 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.3509 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.8082 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 112.0357 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 109.8028 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 109.7088 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 108.89 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.2927 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.0131 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 104.9745 calculate D2E/DX2 analytically ! ! A39 A(7,20,19) 93.2572 calculate D2E/DX2 analytically ! ! A40 A(6,21,22) 111.8898 calculate D2E/DX2 analytically ! ! A41 A(21,22,23) 98.501 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -64.6616 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 65.7515 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -176.1075 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 56.5459 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -173.041 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -54.9 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 176.0953 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -53.4916 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 64.6494 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -82.3564 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 169.9313 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 37.151 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 148.5267 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 40.8143 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -91.9659 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 35.8381 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -71.8743 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 155.3455 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 174.1711 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -64.7004 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 53.8617 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -55.0987 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 66.0298 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -175.4081 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 53.3304 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 174.4589 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.9789 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 73.0018 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -47.7196 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -166.0284 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,20) -20.4931 calculate D2E/DX2 analytically ! ! D32 D(8,6,7,20) 96.7454 calculate D2E/DX2 analytically ! ! D33 D(21,6,7,20) -142.4792 calculate D2E/DX2 analytically ! ! D34 D(5,6,8,9) 38.0783 calculate D2E/DX2 analytically ! ! D35 D(5,6,8,10) -77.3413 calculate D2E/DX2 analytically ! ! D36 D(5,6,8,11) 159.5711 calculate D2E/DX2 analytically ! ! D37 D(7,6,8,9) -56.9823 calculate D2E/DX2 analytically ! ! D38 D(7,6,8,10) -172.402 calculate D2E/DX2 analytically ! ! D39 D(7,6,8,11) 64.5105 calculate D2E/DX2 analytically ! ! D40 D(21,6,8,9) 176.2486 calculate D2E/DX2 analytically ! ! D41 D(21,6,8,10) 60.8289 calculate D2E/DX2 analytically ! ! D42 D(21,6,8,11) -62.2586 calculate D2E/DX2 analytically ! ! D43 D(5,6,21,22) -63.9614 calculate D2E/DX2 analytically ! ! D44 D(7,6,21,22) 38.5376 calculate D2E/DX2 analytically ! ! D45 D(8,6,21,22) 159.2906 calculate D2E/DX2 analytically ! ! D46 D(6,7,20,19) -6.9181 calculate D2E/DX2 analytically ! ! D47 D(6,8,11,12) 62.2705 calculate D2E/DX2 analytically ! ! D48 D(6,8,11,13) -177.9364 calculate D2E/DX2 analytically ! ! D49 D(6,8,11,14) -58.6766 calculate D2E/DX2 analytically ! ! D50 D(9,8,11,12) -177.9986 calculate D2E/DX2 analytically ! ! D51 D(9,8,11,13) -58.2055 calculate D2E/DX2 analytically ! ! D52 D(9,8,11,14) 61.0543 calculate D2E/DX2 analytically ! ! D53 D(10,8,11,12) -60.7062 calculate D2E/DX2 analytically ! ! D54 D(10,8,11,13) 59.0869 calculate D2E/DX2 analytically ! ! D55 D(10,8,11,14) 178.3467 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,7) 34.0619 calculate D2E/DX2 analytically ! ! D57 D(6,21,22,23) -128.487 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 131 maximum allowed number of steps= 138. 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 2.038788 0.864778 -0.068347 2 1 0 1.908957 1.614389 -0.854674 3 1 0 1.901039 1.348888 0.898960 4 1 0 3.060095 0.471977 -0.124145 5 6 0 1.066227 -0.301985 -0.251422 6 6 0 -0.459183 0.090274 -0.098560 7 1 0 -0.266597 -0.020457 1.252974 8 6 0 -1.485437 -0.959014 -0.497529 9 1 0 -1.089312 -1.928138 -0.176638 10 1 0 -1.567362 -0.994310 -1.594777 11 6 0 -2.873450 -0.730008 0.118106 12 1 0 -3.310037 0.217320 -0.213981 13 1 0 -3.553692 -1.536616 -0.177359 14 1 0 -2.820264 -0.720494 1.212962 15 6 0 1.376088 -1.082378 -1.530046 16 1 0 0.757179 -1.978023 -1.623850 17 1 0 1.210065 -0.443296 -2.404418 18 1 0 2.427585 -1.389538 -1.529718 19 8 0 1.179344 -1.245278 0.840588 20 8 0 0.572536 -0.593439 1.955122 21 8 0 -0.905523 1.302178 -0.571782 22 8 0 -0.288138 2.430606 0.141791 23 1 0 -1.101606 2.915757 0.375696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094113 0.000000 3 H 1.090422 1.773636 0.000000 4 H 1.095661 1.778735 1.777393 0.000000 5 C 1.529944 2.178668 2.178456 2.142598 0.000000 6 C 2.615459 2.915943 2.854786 3.540010 1.582438 7 H 2.800773 3.442083 2.588258 3.633982 2.029504 8 C 3.991313 4.274560 4.329528 4.780064 2.646364 9 H 4.194892 4.690293 4.564867 4.793838 2.701169 10 H 4.334803 4.408838 4.872279 5.072092 3.036397 11 C 5.167997 5.414233 5.265671 6.058912 3.980051 12 H 5.389837 5.440605 5.447421 6.375853 4.407127 13 H 6.087233 6.342564 6.264079 6.912269 4.782620 14 H 5.269272 5.665009 5.164459 6.147232 4.174252 15 C 2.523322 2.830659 3.476593 2.688579 1.529675 16 H 3.484771 3.850149 4.329125 3.681717 2.188189 17 H 2.802689 2.669124 3.821214 3.075708 2.162418 18 H 2.714537 3.122217 3.697932 2.416804 2.161043 19 O 2.452987 3.403519 2.693315 2.723398 1.447440 20 O 2.893219 3.815164 2.579347 3.412684 2.279805 21 O 3.018896 2.845839 3.168920 4.076241 2.561985 22 O 2.812572 2.546837 2.556543 3.888138 3.075057 23 H 3.777005 3.502979 3.427063 4.851975 3.930221 6 7 8 9 10 6 C 0.000000 7 H 1.369670 0.000000 8 C 1.520980 2.330391 0.000000 9 H 2.115927 2.521884 1.095028 0.000000 10 H 2.154773 3.278729 1.100868 1.763997 0.000000 11 C 2.559002 2.930370 1.535588 2.169225 2.170182 12 H 2.856017 3.386890 2.189367 3.088042 2.532106 13 H 3.496994 3.892247 2.171131 2.495287 2.499735 14 H 2.819954 2.648182 2.182758 2.526972 3.086768 15 C 2.606240 3.401660 3.044608 2.936873 2.945479 16 H 2.843220 3.627161 2.708561 2.346581 2.524287 17 H 2.896216 3.966843 3.341844 3.529149 2.945036 18 H 3.545629 4.108086 4.069706 3.806505 4.014977 19 O 2.313108 1.939328 2.995590 2.578342 3.679454 20 O 2.397815 1.235097 3.222483 3.014558 4.164330 21 O 1.375453 2.342504 2.335552 3.259580 2.599694 22 O 2.358851 2.691264 3.651271 4.443189 4.047485 23 H 2.936151 3.176194 3.990451 4.875299 4.403217 11 12 13 14 15 11 C 0.000000 12 H 1.094678 0.000000 13 H 1.095740 1.771158 0.000000 14 H 1.096188 1.776384 1.771148 0.000000 15 C 4.571558 5.037957 5.132137 5.026373 0.000000 16 H 4.215853 4.832133 4.568455 4.735713 1.092716 17 H 4.808370 5.066138 5.371082 5.422714 1.095681 18 H 5.590284 6.101923 6.134018 5.959013 1.095442 19 O 4.148810 4.837959 4.850023 4.051040 2.384355 20 O 3.907441 4.520698 4.739495 3.475347 3.609869 21 O 2.911780 2.662072 3.902194 3.307982 3.436586 22 O 4.083366 3.762590 5.148257 4.181925 4.231518 23 H 4.061697 3.536446 5.112946 4.108177 5.075027 16 17 18 19 20 16 H 0.000000 17 H 1.780387 0.000000 18 H 1.773536 1.772803 0.000000 19 O 2.605493 3.342781 2.682772 0.000000 20 O 3.841901 4.408466 4.027293 1.426638 0.000000 21 O 3.825068 3.298628 4.390055 3.582037 3.487587 22 O 4.862734 4.121542 4.976203 4.019197 3.629570 23 H 5.603780 4.935189 5.883992 4.767921 4.196641 21 22 23 21 O 0.000000 22 O 1.470952 0.000000 23 H 1.881436 0.975609 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.038788 0.864778 -0.068347 2 1 0 1.908957 1.614389 -0.854674 3 1 0 1.901039 1.348888 0.898960 4 1 0 3.060095 0.471977 -0.124145 5 6 0 1.066227 -0.301985 -0.251422 6 6 0 -0.459183 0.090274 -0.098560 7 1 0 -0.266597 -0.020457 1.252974 8 6 0 -1.485437 -0.959014 -0.497529 9 1 0 -1.089312 -1.928138 -0.176638 10 1 0 -1.567362 -0.994310 -1.594777 11 6 0 -2.873450 -0.730008 0.118106 12 1 0 -3.310037 0.217320 -0.213981 13 1 0 -3.553692 -1.536616 -0.177359 14 1 0 -2.820264 -0.720494 1.212962 15 6 0 1.376088 -1.082378 -1.530046 16 1 0 0.757179 -1.978023 -1.623850 17 1 0 1.210065 -0.443296 -2.404418 18 1 0 2.427585 -1.389538 -1.529718 19 8 0 1.179344 -1.245278 0.840588 20 8 0 0.572536 -0.593439 1.955122 21 8 0 -0.905523 1.302178 -0.571782 22 8 0 -0.288138 2.430606 0.141791 23 1 0 -1.101606 2.915757 0.375696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4531972 1.1327237 0.9367695 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 616.4844337941 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 616.4687808392 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.77D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 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) = -537.126736520 A.U. after 20 cycles NFock= 20 Conv=0.67D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7603 S= 0.5051 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7603, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.14054227D+03 **** Warning!!: The largest beta MO coefficient is 0.13376558D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 2.48D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.42D-02 2.53D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 7.63D-04 6.02D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.66D-05 4.83D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.97D-07 6.64D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 4.25D-09 4.80D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 4.87D-11 7.22D-07. 51 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 5.39D-13 6.31D-08. 26 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 4.43D-14 1.17D-08. 7 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 6.56D-15 3.90D-09. 7 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.37D-14 5.74D-09. 6 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 7.19D-15 4.03D-09. 6 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 3.79D-14 1.19D-08. 4 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 6.37D-15 3.16D-09. 3 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 5.73D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 572 with 72 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.35670 -19.33611 -19.30937 -19.29939 -10.37791 Alpha occ. eigenvalues -- -10.36913 -10.30686 -10.29058 -10.28754 -10.27504 Alpha occ. eigenvalues -- -1.25426 -1.22124 -1.06331 -0.98271 -0.89668 Alpha occ. eigenvalues -- -0.86774 -0.79715 -0.78933 -0.71700 -0.67347 Alpha occ. eigenvalues -- -0.63376 -0.62083 -0.58737 -0.56088 -0.55643 Alpha occ. eigenvalues -- -0.53923 -0.53118 -0.52177 -0.49490 -0.48196 Alpha occ. eigenvalues -- -0.47992 -0.46416 -0.45996 -0.45777 -0.44861 Alpha occ. eigenvalues -- -0.44231 -0.41793 -0.41206 -0.39679 -0.33437 Alpha occ. eigenvalues -- -0.30665 Alpha virt. eigenvalues -- 0.02564 0.02975 0.03469 0.04419 0.04774 Alpha virt. eigenvalues -- 0.05040 0.05555 0.05734 0.06063 0.07329 Alpha virt. eigenvalues -- 0.07595 0.07868 0.08049 0.08889 0.09558 Alpha virt. eigenvalues -- 0.10180 0.10889 0.11094 0.11900 0.12264 Alpha virt. eigenvalues -- 0.12635 0.13192 0.13517 0.13645 0.13924 Alpha virt. eigenvalues -- 0.14369 0.14517 0.15105 0.15226 0.16107 Alpha virt. eigenvalues -- 0.16521 0.17160 0.17515 0.17847 0.18212 Alpha virt. eigenvalues -- 0.18713 0.19189 0.19834 0.20242 0.20738 Alpha virt. eigenvalues -- 0.21217 0.21690 0.22163 0.22627 0.23070 Alpha virt. eigenvalues -- 0.23862 0.23923 0.24131 0.24880 0.25470 Alpha virt. eigenvalues -- 0.25736 0.26525 0.26908 0.27366 0.27625 Alpha virt. eigenvalues -- 0.27902 0.27984 0.28984 0.29246 0.29519 Alpha virt. eigenvalues -- 0.30682 0.30802 0.31783 0.32213 0.32763 Alpha virt. eigenvalues -- 0.32906 0.33550 0.34042 0.34255 0.34677 Alpha virt. eigenvalues -- 0.34956 0.35329 0.35822 0.36043 0.36555 Alpha virt. eigenvalues -- 0.37317 0.37766 0.37923 0.38080 0.38565 Alpha virt. eigenvalues -- 0.38731 0.39144 0.39772 0.40005 0.40543 Alpha virt. eigenvalues -- 0.41209 0.41568 0.41928 0.42172 0.42938 Alpha virt. eigenvalues -- 0.43081 0.43388 0.44008 0.44539 0.44888 Alpha virt. eigenvalues -- 0.45240 0.45766 0.45991 0.46228 0.46493 Alpha virt. eigenvalues -- 0.46736 0.47712 0.48186 0.48763 0.49206 Alpha virt. eigenvalues -- 0.49684 0.50121 0.50399 0.51132 0.51266 Alpha virt. eigenvalues -- 0.51911 0.51998 0.53086 0.53413 0.54016 Alpha virt. eigenvalues -- 0.54592 0.54710 0.55020 0.55940 0.56596 Alpha virt. eigenvalues -- 0.56700 0.56881 0.57425 0.58116 0.58471 Alpha virt. eigenvalues -- 0.59458 0.59856 0.60706 0.61060 0.61586 Alpha virt. eigenvalues -- 0.62063 0.62366 0.62731 0.64057 0.64439 Alpha virt. eigenvalues -- 0.65008 0.65367 0.66792 0.67398 0.68480 Alpha virt. eigenvalues -- 0.68596 0.69514 0.70093 0.70988 0.71607 Alpha virt. eigenvalues -- 0.72114 0.72478 0.73007 0.73765 0.74664 Alpha virt. eigenvalues -- 0.75299 0.76353 0.76511 0.76995 0.77914 Alpha virt. eigenvalues -- 0.78155 0.79530 0.79687 0.80329 0.80510 Alpha virt. eigenvalues -- 0.81282 0.82612 0.82763 0.82858 0.83417 Alpha virt. eigenvalues -- 0.84239 0.84927 0.85085 0.85810 0.85954 Alpha virt. eigenvalues -- 0.86613 0.87273 0.87766 0.88385 0.88719 Alpha virt. eigenvalues -- 0.88941 0.90253 0.90618 0.91170 0.91920 Alpha virt. eigenvalues -- 0.92193 0.92465 0.93654 0.93972 0.94205 Alpha virt. eigenvalues -- 0.94671 0.95654 0.96150 0.96285 0.96763 Alpha virt. eigenvalues -- 0.97623 0.97930 0.98501 0.98846 0.99282 Alpha virt. eigenvalues -- 0.99882 1.00465 1.01589 1.01794 1.02581 Alpha virt. eigenvalues -- 1.03141 1.03329 1.04593 1.05173 1.05791 Alpha virt. eigenvalues -- 1.06760 1.07118 1.07395 1.08322 1.08479 Alpha virt. eigenvalues -- 1.08904 1.09414 1.10651 1.11198 1.11700 Alpha virt. eigenvalues -- 1.12363 1.12606 1.13095 1.14018 1.14714 Alpha virt. eigenvalues -- 1.15662 1.16201 1.16405 1.17974 1.18105 Alpha virt. eigenvalues -- 1.18637 1.19061 1.19780 1.20339 1.20775 Alpha virt. eigenvalues -- 1.21550 1.21716 1.22805 1.23772 1.25071 Alpha virt. eigenvalues -- 1.25800 1.26277 1.26889 1.28020 1.28391 Alpha virt. eigenvalues -- 1.28909 1.29319 1.29609 1.30375 1.31647 Alpha virt. eigenvalues -- 1.32326 1.32758 1.32904 1.33727 1.34563 Alpha virt. eigenvalues -- 1.34891 1.37127 1.37477 1.37993 1.38589 Alpha virt. eigenvalues -- 1.39401 1.40247 1.40809 1.41831 1.42353 Alpha virt. eigenvalues -- 1.43455 1.43838 1.44190 1.45819 1.46030 Alpha virt. eigenvalues -- 1.46943 1.47141 1.47541 1.49155 1.49458 Alpha virt. eigenvalues -- 1.49906 1.50629 1.52001 1.52490 1.53145 Alpha virt. eigenvalues -- 1.53348 1.53778 1.54825 1.55620 1.55847 Alpha virt. eigenvalues -- 1.56682 1.57174 1.58018 1.58253 1.58866 Alpha virt. eigenvalues -- 1.59375 1.60101 1.60669 1.61170 1.61957 Alpha virt. eigenvalues -- 1.62478 1.63155 1.63815 1.64329 1.64706 Alpha virt. eigenvalues -- 1.65316 1.65955 1.66696 1.67524 1.68166 Alpha virt. eigenvalues -- 1.68487 1.69028 1.69934 1.70408 1.71708 Alpha virt. eigenvalues -- 1.72045 1.72198 1.72699 1.74075 1.74653 Alpha virt. eigenvalues -- 1.75137 1.76118 1.76799 1.77385 1.78051 Alpha virt. eigenvalues -- 1.78383 1.79142 1.80744 1.81098 1.81603 Alpha virt. eigenvalues -- 1.82886 1.83375 1.84102 1.84708 1.85638 Alpha virt. eigenvalues -- 1.86014 1.86560 1.87405 1.88743 1.89536 Alpha virt. eigenvalues -- 1.89841 1.90882 1.92174 1.92584 1.92992 Alpha virt. eigenvalues -- 1.94773 1.96009 1.96153 1.97414 1.97849 Alpha virt. eigenvalues -- 1.98014 1.99523 2.00687 2.01171 2.01423 Alpha virt. eigenvalues -- 2.03000 2.04671 2.05314 2.06493 2.06781 Alpha virt. eigenvalues -- 2.08542 2.09563 2.09993 2.10971 2.11600 Alpha virt. eigenvalues -- 2.13125 2.13491 2.14334 2.14836 2.15739 Alpha virt. eigenvalues -- 2.16404 2.16836 2.17444 2.19160 2.19539 Alpha virt. eigenvalues -- 2.20157 2.21568 2.23557 2.24339 2.24455 Alpha virt. eigenvalues -- 2.25421 2.25767 2.27574 2.28101 2.28993 Alpha virt. eigenvalues -- 2.30258 2.30495 2.32525 2.34672 2.35162 Alpha virt. eigenvalues -- 2.35629 2.37072 2.37676 2.39037 2.40088 Alpha virt. eigenvalues -- 2.40344 2.43087 2.44436 2.44786 2.45997 Alpha virt. eigenvalues -- 2.47589 2.48139 2.50247 2.50903 2.52433 Alpha virt. eigenvalues -- 2.53072 2.54149 2.56528 2.57199 2.60568 Alpha virt. eigenvalues -- 2.61300 2.61994 2.62446 2.64340 2.66123 Alpha virt. eigenvalues -- 2.67461 2.68822 2.70815 2.71602 2.72994 Alpha virt. eigenvalues -- 2.75187 2.77974 2.79496 2.81779 2.83095 Alpha virt. eigenvalues -- 2.85087 2.85778 2.86880 2.88469 2.91461 Alpha virt. eigenvalues -- 2.92281 2.93606 2.94086 2.95458 2.99970 Alpha virt. eigenvalues -- 3.01034 3.02764 3.03410 3.05313 3.06151 Alpha virt. eigenvalues -- 3.08486 3.10571 3.12796 3.14831 3.18851 Alpha virt. eigenvalues -- 3.19783 3.21238 3.22117 3.22943 3.25401 Alpha virt. eigenvalues -- 3.26349 3.27315 3.29707 3.31507 3.32104 Alpha virt. eigenvalues -- 3.33418 3.34390 3.35645 3.37297 3.37995 Alpha virt. eigenvalues -- 3.40364 3.40761 3.41236 3.42099 3.42971 Alpha virt. eigenvalues -- 3.43153 3.44752 3.46386 3.46999 3.48359 Alpha virt. eigenvalues -- 3.49716 3.50068 3.51020 3.52244 3.53330 Alpha virt. eigenvalues -- 3.54505 3.55854 3.57768 3.58781 3.59202 Alpha virt. eigenvalues -- 3.59469 3.60509 3.61534 3.62691 3.64546 Alpha virt. eigenvalues -- 3.65504 3.67374 3.68356 3.68851 3.69357 Alpha virt. eigenvalues -- 3.71411 3.71730 3.72813 3.73102 3.74024 Alpha virt. eigenvalues -- 3.74505 3.75615 3.76837 3.77782 3.79693 Alpha virt. eigenvalues -- 3.79996 3.80633 3.82305 3.83321 3.85165 Alpha virt. eigenvalues -- 3.85594 3.86296 3.88379 3.89523 3.91123 Alpha virt. eigenvalues -- 3.92350 3.93837 3.95020 3.95647 3.96246 Alpha virt. eigenvalues -- 3.98084 3.98658 4.00657 4.01078 4.01237 Alpha virt. eigenvalues -- 4.01957 4.03812 4.04379 4.05908 4.07153 Alpha virt. eigenvalues -- 4.07316 4.09386 4.11103 4.11675 4.12679 Alpha virt. eigenvalues -- 4.14033 4.14756 4.15612 4.16658 4.17893 Alpha virt. eigenvalues -- 4.18572 4.20204 4.21780 4.22436 4.24042 Alpha virt. eigenvalues -- 4.24613 4.27094 4.29390 4.30199 4.30850 Alpha virt. eigenvalues -- 4.31931 4.33644 4.34379 4.36348 4.36916 Alpha virt. eigenvalues -- 4.39862 4.40611 4.40912 4.41813 4.42102 Alpha virt. eigenvalues -- 4.43632 4.46182 4.47790 4.49122 4.50598 Alpha virt. eigenvalues -- 4.51477 4.52482 4.53733 4.56883 4.57098 Alpha virt. eigenvalues -- 4.58579 4.59156 4.59921 4.60896 4.62307 Alpha virt. eigenvalues -- 4.63741 4.64365 4.66022 4.67710 4.68423 Alpha virt. eigenvalues -- 4.69896 4.70458 4.71238 4.72165 4.73821 Alpha virt. eigenvalues -- 4.75065 4.76664 4.77623 4.80203 4.81660 Alpha virt. eigenvalues -- 4.84571 4.85642 4.86484 4.88072 4.89254 Alpha virt. eigenvalues -- 4.90609 4.90979 4.93984 4.94463 4.96199 Alpha virt. eigenvalues -- 4.96315 4.96824 5.00615 5.01053 5.02875 Alpha virt. eigenvalues -- 5.05523 5.06380 5.06816 5.08977 5.10428 Alpha virt. eigenvalues -- 5.11688 5.13249 5.14073 5.14586 5.15270 Alpha virt. eigenvalues -- 5.17388 5.18901 5.20112 5.21040 5.23259 Alpha virt. eigenvalues -- 5.24755 5.25701 5.26824 5.27393 5.29925 Alpha virt. eigenvalues -- 5.32023 5.33000 5.35910 5.37058 5.38176 Alpha virt. eigenvalues -- 5.40964 5.41656 5.43421 5.44489 5.45935 Alpha virt. eigenvalues -- 5.47704 5.48288 5.48726 5.53645 5.55159 Alpha virt. eigenvalues -- 5.58021 5.58941 5.61330 5.62008 5.65222 Alpha virt. eigenvalues -- 5.66279 5.72044 5.74076 5.77433 5.82475 Alpha virt. eigenvalues -- 5.84815 5.87174 5.88178 5.90371 5.92891 Alpha virt. eigenvalues -- 5.94470 5.95546 5.96965 5.99410 6.02931 Alpha virt. eigenvalues -- 6.03707 6.05903 6.07628 6.09560 6.15697 Alpha virt. eigenvalues -- 6.17149 6.22752 6.25747 6.27222 6.32443 Alpha virt. eigenvalues -- 6.33476 6.39716 6.42551 6.49516 6.52617 Alpha virt. eigenvalues -- 6.54509 6.55983 6.57472 6.59817 6.62932 Alpha virt. eigenvalues -- 6.64716 6.66269 6.67016 6.70215 6.70824 Alpha virt. eigenvalues -- 6.73570 6.76263 6.77625 6.78794 6.80579 Alpha virt. eigenvalues -- 6.82623 6.83911 6.87290 6.90587 6.94047 Alpha virt. eigenvalues -- 6.95690 6.96883 6.99182 7.01511 7.01976 Alpha virt. eigenvalues -- 7.05673 7.08874 7.10318 7.11533 7.16473 Alpha virt. eigenvalues -- 7.18355 7.19171 7.24349 7.29717 7.34577 Alpha virt. eigenvalues -- 7.38685 7.51514 7.53820 7.57744 7.59728 Alpha virt. eigenvalues -- 7.66272 7.74130 7.87289 7.94847 7.98924 Alpha virt. eigenvalues -- 8.16284 8.36343 8.42949 14.24637 14.93549 Alpha virt. eigenvalues -- 15.59485 16.05643 17.13651 17.45592 17.80774 Alpha virt. eigenvalues -- 18.02307 18.87756 19.56619 Beta occ. eigenvalues -- -19.35404 -19.33557 -19.30840 -19.28926 -10.37091 Beta occ. eigenvalues -- -10.36876 -10.30718 -10.29041 -10.28735 -10.27507 Beta occ. eigenvalues -- -1.24892 -1.21037 -1.05783 -0.96631 -0.89056 Beta occ. eigenvalues -- -0.86346 -0.79647 -0.77991 -0.71168 -0.66687 Beta occ. eigenvalues -- -0.62898 -0.59994 -0.58181 -0.55462 -0.55173 Beta occ. eigenvalues -- -0.53682 -0.52732 -0.50567 -0.49187 -0.47957 Beta occ. eigenvalues -- -0.47346 -0.46033 -0.45734 -0.45218 -0.44351 Beta occ. eigenvalues -- -0.43599 -0.40829 -0.40337 -0.37891 -0.31952 Beta virt. eigenvalues -- -0.05194 0.02714 0.03131 0.03530 0.04533 Beta virt. eigenvalues -- 0.04896 0.05204 0.05700 0.05875 0.06199 Beta virt. eigenvalues -- 0.07387 0.07750 0.07950 0.08179 0.09012 Beta virt. eigenvalues -- 0.09693 0.10280 0.11032 0.11168 0.12004 Beta virt. eigenvalues -- 0.12494 0.12802 0.13268 0.13615 0.13749 Beta virt. eigenvalues -- 0.14068 0.14475 0.14610 0.15184 0.15405 Beta virt. eigenvalues -- 0.16215 0.16674 0.17243 0.17618 0.17954 Beta virt. eigenvalues -- 0.18297 0.18779 0.19302 0.19997 0.20652 Beta virt. eigenvalues -- 0.20914 0.21511 0.21808 0.22265 0.22762 Beta virt. eigenvalues -- 0.23252 0.23998 0.24233 0.24319 0.25077 Beta virt. eigenvalues -- 0.25580 0.25877 0.26828 0.27082 0.27491 Beta virt. eigenvalues -- 0.27789 0.28101 0.28146 0.29344 0.29641 Beta virt. eigenvalues -- 0.29749 0.30782 0.31004 0.31956 0.32336 Beta virt. eigenvalues -- 0.32869 0.33049 0.33702 0.34262 0.34307 Beta virt. eigenvalues -- 0.34921 0.35086 0.35391 0.35943 0.36174 Beta virt. eigenvalues -- 0.36716 0.37423 0.37996 0.38156 0.38329 Beta virt. eigenvalues -- 0.38670 0.39037 0.39330 0.39877 0.40134 Beta virt. eigenvalues -- 0.40613 0.41296 0.41646 0.42083 0.42358 Beta virt. eigenvalues -- 0.43027 0.43148 0.43544 0.44058 0.44759 Beta virt. eigenvalues -- 0.44974 0.45371 0.45841 0.46109 0.46410 Beta virt. eigenvalues -- 0.46599 0.46905 0.47826 0.48389 0.48846 Beta virt. eigenvalues -- 0.49304 0.49785 0.50211 0.50521 0.51211 Beta virt. eigenvalues -- 0.51358 0.51979 0.52210 0.53276 0.53509 Beta virt. eigenvalues -- 0.54059 0.54627 0.54802 0.55139 0.56084 Beta virt. eigenvalues -- 0.56680 0.56814 0.56961 0.57578 0.58261 Beta virt. eigenvalues -- 0.58548 0.59513 0.59993 0.60835 0.61153 Beta virt. eigenvalues -- 0.61634 0.62171 0.62464 0.62795 0.64123 Beta virt. eigenvalues -- 0.64563 0.65126 0.65471 0.66894 0.67435 Beta virt. eigenvalues -- 0.68579 0.68686 0.69597 0.70172 0.71061 Beta virt. eigenvalues -- 0.71696 0.72212 0.72553 0.73064 0.73804 Beta virt. eigenvalues -- 0.74825 0.75441 0.76461 0.76590 0.77100 Beta virt. eigenvalues -- 0.78117 0.78355 0.79627 0.79771 0.80426 Beta virt. eigenvalues -- 0.80585 0.81368 0.82666 0.82856 0.82934 Beta virt. eigenvalues -- 0.83463 0.84291 0.84984 0.85197 0.85871 Beta virt. eigenvalues -- 0.86121 0.86728 0.87386 0.87864 0.88484 Beta virt. eigenvalues -- 0.88780 0.89085 0.90302 0.90670 0.91276 Beta virt. eigenvalues -- 0.91980 0.92276 0.92529 0.93740 0.94026 Beta virt. eigenvalues -- 0.94305 0.94736 0.95840 0.96220 0.96395 Beta virt. eigenvalues -- 0.96825 0.97681 0.98024 0.98567 0.98930 Beta virt. eigenvalues -- 0.99370 0.99945 1.00544 1.01649 1.01903 Beta virt. eigenvalues -- 1.02718 1.03268 1.03493 1.04620 1.05291 Beta virt. eigenvalues -- 1.05913 1.06838 1.07187 1.07483 1.08428 Beta virt. eigenvalues -- 1.08590 1.08968 1.09518 1.10817 1.11289 Beta virt. eigenvalues -- 1.11778 1.12515 1.12679 1.13182 1.14082 Beta virt. eigenvalues -- 1.14765 1.15810 1.16258 1.16480 1.18024 Beta virt. eigenvalues -- 1.18198 1.18708 1.19104 1.19834 1.20410 Beta virt. eigenvalues -- 1.20836 1.21593 1.21770 1.22865 1.23886 Beta virt. eigenvalues -- 1.25121 1.25849 1.26304 1.27067 1.28117 Beta virt. eigenvalues -- 1.28535 1.28997 1.29372 1.29677 1.30458 Beta virt. eigenvalues -- 1.31777 1.32418 1.32852 1.33004 1.33798 Beta virt. eigenvalues -- 1.34664 1.34958 1.37203 1.37515 1.38141 Beta virt. eigenvalues -- 1.38694 1.39539 1.40295 1.40982 1.41983 Beta virt. eigenvalues -- 1.42464 1.43553 1.43931 1.44266 1.45944 Beta virt. eigenvalues -- 1.46080 1.47096 1.47178 1.47634 1.49224 Beta virt. eigenvalues -- 1.49540 1.50000 1.50796 1.52100 1.52588 Beta virt. eigenvalues -- 1.53215 1.53438 1.53856 1.54916 1.55770 Beta virt. eigenvalues -- 1.55897 1.56856 1.57277 1.58181 1.58349 Beta virt. eigenvalues -- 1.58937 1.59480 1.60220 1.60800 1.61280 Beta virt. eigenvalues -- 1.62090 1.62597 1.63296 1.63959 1.64481 Beta virt. eigenvalues -- 1.64830 1.65415 1.66121 1.66774 1.67622 Beta virt. eigenvalues -- 1.68384 1.68591 1.69125 1.70087 1.70501 Beta virt. eigenvalues -- 1.71960 1.72134 1.72300 1.72804 1.74193 Beta virt. eigenvalues -- 1.74714 1.75337 1.76232 1.76916 1.77462 Beta virt. eigenvalues -- 1.78132 1.78567 1.79365 1.80980 1.81232 Beta virt. eigenvalues -- 1.81800 1.82972 1.83534 1.84231 1.84937 Beta virt. eigenvalues -- 1.85812 1.86146 1.86728 1.87611 1.88985 Beta virt. eigenvalues -- 1.89597 1.90037 1.91042 1.92360 1.92689 Beta virt. eigenvalues -- 1.93138 1.94956 1.96144 1.96269 1.97608 Beta virt. eigenvalues -- 1.97980 1.98220 1.99689 2.00817 2.01315 Beta virt. eigenvalues -- 2.01580 2.03146 2.04794 2.05515 2.06633 Beta virt. eigenvalues -- 2.06996 2.08656 2.09727 2.10113 2.11103 Beta virt. eigenvalues -- 2.11706 2.13296 2.13643 2.14504 2.14914 Beta virt. eigenvalues -- 2.15848 2.16537 2.16975 2.17634 2.19312 Beta virt. eigenvalues -- 2.19689 2.20350 2.21711 2.23722 2.24544 Beta virt. eigenvalues -- 2.24624 2.25534 2.26070 2.27737 2.28219 Beta virt. eigenvalues -- 2.29209 2.30449 2.30798 2.32662 2.34920 Beta virt. eigenvalues -- 2.35520 2.35836 2.37379 2.37961 2.39257 Beta virt. eigenvalues -- 2.40293 2.40510 2.43241 2.44627 2.45080 Beta virt. eigenvalues -- 2.46192 2.47810 2.48347 2.50533 2.51083 Beta virt. eigenvalues -- 2.52640 2.53298 2.54346 2.56855 2.57412 Beta virt. eigenvalues -- 2.60908 2.61584 2.62260 2.62836 2.64587 Beta virt. eigenvalues -- 2.66426 2.67742 2.69067 2.71202 2.71870 Beta virt. eigenvalues -- 2.73189 2.75511 2.78223 2.79783 2.82099 Beta virt. eigenvalues -- 2.83340 2.85396 2.86126 2.87129 2.88711 Beta virt. eigenvalues -- 2.91639 2.92555 2.93957 2.94284 2.95805 Beta virt. eigenvalues -- 3.00163 3.01590 3.02992 3.03732 3.05592 Beta virt. eigenvalues -- 3.06444 3.08819 3.10710 3.13070 3.15051 Beta virt. eigenvalues -- 3.19146 3.19989 3.21476 3.22422 3.23157 Beta virt. eigenvalues -- 3.25651 3.26557 3.27713 3.29852 3.31759 Beta virt. eigenvalues -- 3.32394 3.33723 3.34625 3.35846 3.37604 Beta virt. eigenvalues -- 3.38294 3.40506 3.40863 3.41750 3.42249 Beta virt. eigenvalues -- 3.43322 3.43483 3.44864 3.46504 3.47252 Beta virt. eigenvalues -- 3.48528 3.49956 3.50299 3.51284 3.52441 Beta virt. eigenvalues -- 3.53578 3.54660 3.56013 3.58030 3.59035 Beta virt. eigenvalues -- 3.59490 3.59762 3.60764 3.61656 3.63125 Beta virt. eigenvalues -- 3.64653 3.65826 3.67550 3.68530 3.69030 Beta virt. eigenvalues -- 3.69435 3.71525 3.71933 3.73034 3.73309 Beta virt. eigenvalues -- 3.74204 3.74659 3.75851 3.76944 3.78021 Beta virt. eigenvalues -- 3.80060 3.80256 3.81018 3.82483 3.83523 Beta virt. eigenvalues -- 3.85490 3.85763 3.86700 3.88573 3.89907 Beta virt. eigenvalues -- 3.91375 3.92680 3.94062 3.95353 3.95948 Beta virt. eigenvalues -- 3.96402 3.98357 3.98981 4.01069 4.01316 Beta virt. eigenvalues -- 4.01411 4.02019 4.04239 4.04529 4.06047 Beta virt. eigenvalues -- 4.07433 4.07630 4.09592 4.11330 4.12034 Beta virt. eigenvalues -- 4.12944 4.14253 4.14996 4.15799 4.16920 Beta virt. eigenvalues -- 4.18235 4.18804 4.20451 4.22104 4.22568 Beta virt. eigenvalues -- 4.24267 4.24984 4.27340 4.29619 4.30446 Beta virt. eigenvalues -- 4.31187 4.32176 4.33886 4.34899 4.36611 Beta virt. eigenvalues -- 4.37459 4.40092 4.41033 4.41152 4.42004 Beta virt. eigenvalues -- 4.42348 4.44024 4.46406 4.47996 4.49349 Beta virt. eigenvalues -- 4.50777 4.51768 4.52782 4.53958 4.57069 Beta virt. eigenvalues -- 4.57304 4.58838 4.59315 4.59974 4.61080 Beta virt. eigenvalues -- 4.62615 4.63819 4.64605 4.66150 4.67868 Beta virt. eigenvalues -- 4.68474 4.70080 4.70747 4.71567 4.72342 Beta virt. eigenvalues -- 4.73933 4.75308 4.76922 4.77821 4.80360 Beta virt. eigenvalues -- 4.81906 4.84771 4.85791 4.86769 4.88196 Beta virt. eigenvalues -- 4.89432 4.90774 4.91266 4.94008 4.94693 Beta virt. eigenvalues -- 4.96385 4.96532 4.97030 5.00790 5.01156 Beta virt. eigenvalues -- 5.03055 5.05630 5.06513 5.07089 5.09159 Beta virt. eigenvalues -- 5.10545 5.11821 5.13387 5.14205 5.14668 Beta virt. eigenvalues -- 5.15450 5.17543 5.19001 5.20332 5.21154 Beta virt. eigenvalues -- 5.23405 5.24893 5.25787 5.26943 5.27531 Beta virt. eigenvalues -- 5.30143 5.32172 5.33128 5.36033 5.37287 Beta virt. eigenvalues -- 5.38296 5.41137 5.41840 5.43573 5.44598 Beta virt. eigenvalues -- 5.46205 5.47773 5.48391 5.48946 5.53809 Beta virt. eigenvalues -- 5.55229 5.58166 5.59117 5.61486 5.62238 Beta virt. eigenvalues -- 5.65844 5.66472 5.72237 5.74331 5.77657 Beta virt. eigenvalues -- 5.82850 5.85009 5.87261 5.88429 5.90827 Beta virt. eigenvalues -- 5.92948 5.94639 5.95621 5.97117 5.99556 Beta virt. eigenvalues -- 6.03042 6.03906 6.06040 6.07760 6.09784 Beta virt. eigenvalues -- 6.15930 6.17941 6.23217 6.26570 6.27428 Beta virt. eigenvalues -- 6.32804 6.33994 6.40049 6.42676 6.49761 Beta virt. eigenvalues -- 6.53030 6.54988 6.56123 6.57777 6.60091 Beta virt. eigenvalues -- 6.63537 6.65328 6.66474 6.67403 6.71197 Beta virt. eigenvalues -- 6.71376 6.73933 6.76992 6.78080 6.79192 Beta virt. eigenvalues -- 6.81627 6.83019 6.84570 6.87626 6.90906 Beta virt. eigenvalues -- 6.94697 6.95982 6.97607 6.99589 7.02110 Beta virt. eigenvalues -- 7.03120 7.06474 7.10225 7.10742 7.12980 Beta virt. eigenvalues -- 7.17000 7.19006 7.20368 7.25470 7.30511 Beta virt. eigenvalues -- 7.36270 7.39426 7.52254 7.54326 7.58501 Beta virt. eigenvalues -- 7.60954 7.66909 7.75450 7.87682 7.95713 Beta virt. eigenvalues -- 8.00727 8.16469 8.36542 8.43405 14.25885 Beta virt. eigenvalues -- 14.93781 15.59640 16.05956 17.13766 17.45831 Beta virt. eigenvalues -- 17.80903 18.02580 18.88139 19.56723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.338860 0.387533 0.361127 0.609400 -0.914005 -0.039630 2 H 0.387533 0.377700 -0.006877 0.002637 -0.018028 -0.039952 3 H 0.361127 -0.006877 0.415739 -0.048333 0.002080 -0.058406 4 H 0.609400 0.002637 -0.048333 0.528500 -0.187885 0.018730 5 C -0.914005 -0.018028 0.002080 -0.187885 7.090064 -0.524971 6 C -0.039630 -0.039952 -0.058406 0.018730 -0.524971 7.362282 7 H -0.046537 -0.007213 -0.014270 -0.006524 -0.118296 -0.038889 8 C 0.009331 0.007375 0.006050 0.001284 -0.111911 -0.246948 9 H 0.002617 0.000683 0.002577 -0.000345 0.021152 -0.124362 10 H 0.009559 -0.000001 -0.000332 0.000570 -0.068861 -0.010070 11 C -0.006201 0.000007 0.001959 -0.000664 -0.019923 -0.014595 12 H -0.000987 -0.000346 0.000112 0.000114 0.010062 -0.005001 13 H 0.000381 0.000167 0.000053 -0.000085 -0.004516 -0.015108 14 H -0.001569 0.000007 -0.000061 -0.000049 -0.003189 0.016308 15 C -0.208170 -0.022721 0.021159 -0.058150 -0.473047 -0.226188 16 H 0.031593 0.006282 0.002068 0.000167 -0.051026 -0.121805 17 H -0.027331 -0.009320 -0.002510 0.000686 -0.000414 0.005834 18 H -0.083345 -0.007576 0.001304 -0.029208 -0.127441 0.031283 19 O 0.131812 -0.002540 -0.002110 0.012147 -0.692737 0.212322 20 O -0.060272 -0.006938 0.001964 -0.007172 0.082266 -0.298664 21 O 0.020909 0.018938 -0.007606 -0.002291 0.066421 -0.553832 22 O -0.024515 -0.009765 -0.011098 0.004052 0.050234 -0.214164 23 H 0.000488 0.000542 0.002563 -0.001413 -0.013988 0.027660 7 8 9 10 11 12 1 C -0.046537 0.009331 0.002617 0.009559 -0.006201 -0.000987 2 H -0.007213 0.007375 0.000683 -0.000001 0.000007 -0.000346 3 H -0.014270 0.006050 0.002577 -0.000332 0.001959 0.000112 4 H -0.006524 0.001284 -0.000345 0.000570 -0.000664 0.000114 5 C -0.118296 -0.111911 0.021152 -0.068861 -0.019923 0.010062 6 C -0.038889 -0.246948 -0.124362 -0.010070 -0.014595 -0.005001 7 H 0.618073 -0.087090 -0.033699 0.036500 -0.052953 -0.007138 8 C -0.087090 6.201472 0.400264 0.409779 -0.147389 -0.001296 9 H -0.033699 0.400264 0.433403 -0.056565 0.000516 0.003198 10 H 0.036500 0.409779 -0.056565 0.500896 -0.108301 -0.011561 11 C -0.052953 -0.147389 0.000516 -0.108301 6.229776 0.396450 12 H -0.007138 -0.001296 0.003198 -0.011561 0.396450 0.346093 13 H -0.000460 -0.039290 -0.001274 -0.003305 0.444768 -0.004763 14 H -0.012645 -0.029593 0.001721 -0.005561 0.381737 0.013151 15 C 0.052900 -0.024499 -0.018654 0.009041 0.000889 -0.000644 16 H -0.001651 0.010034 0.011963 -0.005795 0.001545 -0.000212 17 H 0.003679 0.010217 -0.004745 -0.001001 -0.001691 0.000135 18 H 0.005786 -0.004346 -0.004291 0.001398 0.000131 -0.000018 19 O 0.026940 0.044492 -0.006697 0.010169 0.004342 -0.002059 20 O 0.039734 0.036103 0.038654 0.000518 0.014916 0.000467 21 O 0.018431 0.060579 0.012596 0.002836 0.017743 0.005309 22 O 0.027712 0.008580 -0.000147 -0.004149 -0.000907 -0.001330 23 H 0.008304 -0.001242 0.001071 -0.002022 0.002054 0.000702 13 14 15 16 17 18 1 C 0.000381 -0.001569 -0.208170 0.031593 -0.027331 -0.083345 2 H 0.000167 0.000007 -0.022721 0.006282 -0.009320 -0.007576 3 H 0.000053 -0.000061 0.021159 0.002068 -0.002510 0.001304 4 H -0.000085 -0.000049 -0.058150 0.000167 0.000686 -0.029208 5 C -0.004516 -0.003189 -0.473047 -0.051026 -0.000414 -0.127441 6 C -0.015108 0.016308 -0.226188 -0.121805 0.005834 0.031283 7 H -0.000460 -0.012645 0.052900 -0.001651 0.003679 0.005786 8 C -0.039290 -0.029593 -0.024499 0.010034 0.010217 -0.004346 9 H -0.001274 0.001721 -0.018654 0.011963 -0.004745 -0.004291 10 H -0.003305 -0.005561 0.009041 -0.005795 -0.001001 0.001398 11 C 0.444768 0.381737 0.000889 0.001545 -0.001691 0.000131 12 H -0.004763 0.013151 -0.000644 -0.000212 0.000135 -0.000018 13 H 0.371704 -0.010940 0.001821 0.000789 -0.000333 0.000062 14 H -0.010940 0.371254 0.002162 0.000406 0.000066 -0.000073 15 C 0.001821 0.002162 6.942789 0.403042 0.365133 0.564361 16 H 0.000789 0.000406 0.403042 0.489664 -0.036550 -0.038322 17 H -0.000333 0.000066 0.365133 -0.036550 0.391152 0.000655 18 H 0.000062 -0.000073 0.564361 -0.038322 0.000655 0.486609 19 O 0.001708 -0.000370 0.009274 0.027632 -0.000431 -0.003399 20 O 0.000947 0.010968 0.001526 -0.000746 -0.000994 0.001024 21 O 0.000156 -0.003584 0.018494 0.007146 -0.001480 -0.000213 22 O 0.000550 -0.001664 -0.005234 -0.000094 -0.001154 -0.000159 23 H 0.000042 -0.000680 -0.000597 -0.000056 0.000173 -0.000028 19 20 21 22 23 1 C 0.131812 -0.060272 0.020909 -0.024515 0.000488 2 H -0.002540 -0.006938 0.018938 -0.009765 0.000542 3 H -0.002110 0.001964 -0.007606 -0.011098 0.002563 4 H 0.012147 -0.007172 -0.002291 0.004052 -0.001413 5 C -0.692737 0.082266 0.066421 0.050234 -0.013988 6 C 0.212322 -0.298664 -0.553832 -0.214164 0.027660 7 H 0.026940 0.039734 0.018431 0.027712 0.008304 8 C 0.044492 0.036103 0.060579 0.008580 -0.001242 9 H -0.006697 0.038654 0.012596 -0.000147 0.001071 10 H 0.010169 0.000518 0.002836 -0.004149 -0.002022 11 C 0.004342 0.014916 0.017743 -0.000907 0.002054 12 H -0.002059 0.000467 0.005309 -0.001330 0.000702 13 H 0.001708 0.000947 0.000156 0.000550 0.000042 14 H -0.000370 0.010968 -0.003584 -0.001664 -0.000680 15 C 0.009274 0.001526 0.018494 -0.005234 -0.000597 16 H 0.027632 -0.000746 0.007146 -0.000094 -0.000056 17 H -0.000431 -0.000994 -0.001480 -0.001154 0.000173 18 H -0.003399 0.001024 -0.000213 -0.000159 -0.000028 19 O 9.062842 -0.188441 -0.004385 0.010482 0.000238 20 O -0.188441 8.881645 0.021124 -0.001559 -0.000533 21 O -0.004385 0.021124 9.004194 -0.111457 0.019488 22 O 0.010482 -0.001559 -0.111457 8.460656 0.095379 23 H 0.000238 -0.000533 0.019488 0.095379 0.729209 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.005339 -0.000190 -0.002233 0.001105 0.017243 0.000235 2 H -0.000190 0.001128 -0.001750 0.000544 -0.003104 0.009849 3 H -0.002233 -0.001750 0.005439 -0.001299 0.005262 -0.012001 4 H 0.001105 0.000544 -0.001299 0.004605 -0.005137 -0.003768 5 C 0.017243 -0.003104 0.005262 -0.005137 0.043674 -0.075846 6 C 0.000235 0.009849 -0.012001 -0.003768 -0.075846 1.039998 7 H -0.002981 -0.000594 -0.001139 0.000331 -0.001081 0.006390 8 C -0.001268 -0.000226 0.000294 0.000188 0.004121 -0.024712 9 H -0.000309 -0.000052 -0.000102 0.000093 -0.001167 -0.033178 10 H -0.000157 -0.000088 0.000059 0.000020 0.002670 -0.014687 11 C 0.000016 -0.000219 0.000293 0.000037 0.001353 0.009036 12 H -0.000023 0.000021 -0.000023 -0.000006 -0.000370 -0.001541 13 H 0.000040 -0.000022 0.000030 0.000009 -0.000319 0.003031 14 H -0.000228 -0.000034 -0.000039 -0.000001 0.001627 -0.014544 15 C -0.005278 -0.003788 0.002323 0.001220 -0.015531 -0.013096 16 H 0.000612 0.000101 0.000019 0.000068 0.003235 0.003022 17 H 0.001469 0.000989 -0.000248 -0.000547 0.003274 0.002358 18 H -0.001519 -0.000577 0.000125 0.000047 -0.003513 -0.003830 19 O -0.007657 -0.000459 0.001122 0.000251 0.005451 0.010115 20 O 0.005650 -0.000347 0.001502 0.000666 0.026036 -0.155695 21 O 0.001899 0.000428 0.000244 0.000319 -0.000743 -0.080541 22 O -0.001600 -0.002705 0.001335 0.000405 0.013999 -0.050811 23 H -0.000042 0.000171 -0.000156 -0.000034 -0.000580 0.005111 7 8 9 10 11 12 1 C -0.002981 -0.001268 -0.000309 -0.000157 0.000016 -0.000023 2 H -0.000594 -0.000226 -0.000052 -0.000088 -0.000219 0.000021 3 H -0.001139 0.000294 -0.000102 0.000059 0.000293 -0.000023 4 H 0.000331 0.000188 0.000093 0.000020 0.000037 -0.000006 5 C -0.001081 0.004121 -0.001167 0.002670 0.001353 -0.000370 6 C 0.006390 -0.024712 -0.033178 -0.014687 0.009036 -0.001541 7 H -0.068100 0.004384 0.003981 -0.001674 -0.000723 -0.000666 8 C 0.004384 -0.033375 -0.003455 0.007155 -0.000287 0.000775 9 H 0.003981 -0.003455 0.014971 0.004786 -0.003430 0.000278 10 H -0.001674 0.007155 0.004786 0.001394 0.001218 -0.000209 11 C -0.000723 -0.000287 -0.003430 0.001218 0.007278 0.000662 12 H -0.000666 0.000775 0.000278 -0.000209 0.000662 -0.000310 13 H 0.000190 -0.003522 -0.000751 0.000719 0.000800 0.000023 14 H -0.001012 0.005265 0.001688 0.000262 -0.001341 0.000227 15 C -0.002520 -0.002778 0.001440 0.000112 0.000700 -0.000070 16 H -0.001268 0.000501 -0.000955 -0.000137 -0.000146 0.000032 17 H -0.000366 0.001495 -0.000347 0.000190 -0.000290 0.000025 18 H -0.000039 0.000286 -0.000042 -0.000086 0.000142 -0.000015 19 O 0.005100 -0.000953 -0.002645 -0.000299 -0.000429 0.000020 20 O -0.053166 0.004734 0.008360 0.001355 0.002057 0.000180 21 O 0.003331 0.002116 0.005852 0.005366 -0.003304 0.000393 22 O 0.003887 -0.002183 0.000364 0.000993 0.001321 0.000191 23 H -0.000774 -0.000102 0.000032 -0.000056 -0.000378 0.000014 13 14 15 16 17 18 1 C 0.000040 -0.000228 -0.005278 0.000612 0.001469 -0.001519 2 H -0.000022 -0.000034 -0.003788 0.000101 0.000989 -0.000577 3 H 0.000030 -0.000039 0.002323 0.000019 -0.000248 0.000125 4 H 0.000009 -0.000001 0.001220 0.000068 -0.000547 0.000047 5 C -0.000319 0.001627 -0.015531 0.003235 0.003274 -0.003513 6 C 0.003031 -0.014544 -0.013096 0.003022 0.002358 -0.003830 7 H 0.000190 -0.001012 -0.002520 -0.001268 -0.000366 -0.000039 8 C -0.003522 0.005265 -0.002778 0.000501 0.001495 0.000286 9 H -0.000751 0.001688 0.001440 -0.000955 -0.000347 -0.000042 10 H 0.000719 0.000262 0.000112 -0.000137 0.000190 -0.000086 11 C 0.000800 -0.001341 0.000700 -0.000146 -0.000290 0.000142 12 H 0.000023 0.000227 -0.000070 0.000032 0.000025 -0.000015 13 H -0.000003 -0.000407 0.000303 -0.000048 -0.000066 0.000030 14 H -0.000407 0.001712 -0.000223 -0.000064 -0.000019 0.000011 15 C 0.000303 -0.000223 0.046853 -0.007884 -0.011092 0.012996 16 H -0.000048 -0.000064 -0.007884 0.001892 0.002518 -0.001771 17 H -0.000066 -0.000019 -0.011092 0.002518 0.003842 -0.002854 18 H 0.000030 0.000011 0.012996 -0.001771 -0.002854 0.004646 19 O -0.000067 -0.000614 0.001531 0.000364 0.000017 0.000590 20 O 0.000242 0.002828 0.008254 0.000597 -0.001178 0.000177 21 O -0.000455 0.002856 0.001156 -0.000857 -0.000891 0.000370 22 O 0.000104 0.000239 0.003075 -0.000059 -0.000627 0.000216 23 H -0.000029 -0.000020 -0.000283 -0.000034 0.000030 -0.000015 19 20 21 22 23 1 C -0.007657 0.005650 0.001899 -0.001600 -0.000042 2 H -0.000459 -0.000347 0.000428 -0.002705 0.000171 3 H 0.001122 0.001502 0.000244 0.001335 -0.000156 4 H 0.000251 0.000666 0.000319 0.000405 -0.000034 5 C 0.005451 0.026036 -0.000743 0.013999 -0.000580 6 C 0.010115 -0.155695 -0.080541 -0.050811 0.005111 7 H 0.005100 -0.053166 0.003331 0.003887 -0.000774 8 C -0.000953 0.004734 0.002116 -0.002183 -0.000102 9 H -0.002645 0.008360 0.005852 0.000364 0.000032 10 H -0.000299 0.001355 0.005366 0.000993 -0.000056 11 C -0.000429 0.002057 -0.003304 0.001321 -0.000378 12 H 0.000020 0.000180 0.000393 0.000191 0.000014 13 H -0.000067 0.000242 -0.000455 0.000104 -0.000029 14 H -0.000614 0.002828 0.002856 0.000239 -0.000020 15 C 0.001531 0.008254 0.001156 0.003075 -0.000283 16 H 0.000364 0.000597 -0.000857 -0.000059 -0.000034 17 H 0.000017 -0.001178 -0.000891 -0.000627 0.000030 18 H 0.000590 0.000177 0.000370 0.000216 -0.000015 19 O 0.042130 -0.030671 -0.002334 -0.000766 0.000015 20 O -0.030671 0.544690 0.014817 0.005580 -0.000597 21 O -0.002334 0.014817 0.128547 -0.007684 0.002537 22 O -0.000766 0.005580 -0.007684 0.045663 -0.001706 23 H 0.000015 -0.000597 0.002537 -0.001706 -0.000232 Mulliken charges and spin densities: 1 2 1 C -1.491048 -0.000555 2 H 0.329407 -0.000925 3 H 0.332847 -0.000945 4 H 0.163833 -0.000880 5 C 2.007958 0.020556 6 C 0.858166 0.604894 7 H 0.589307 -0.108509 8 C -0.511955 -0.041547 9 H 0.320364 -0.004591 10 H 0.296259 0.008905 11 C -1.144208 0.014365 12 H 0.259562 -0.000393 13 H 0.256926 -0.000167 14 H 0.272198 -0.001832 15 C -1.354686 0.017420 16 H 0.263929 -0.000263 17 H 0.310224 -0.002317 18 H 0.205806 0.005377 19 O -0.651231 0.019812 20 O -0.566537 0.386072 21 O -0.609519 0.073420 22 O -0.270247 0.009231 23 H 0.132646 0.002872 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.664961 -0.003305 5 C 2.007958 0.020556 6 C 0.858166 0.604894 8 C 0.104668 -0.037233 11 C -0.355523 0.011974 15 C -0.574727 0.020217 19 O -0.651231 0.019812 20 O 0.022769 0.277563 21 O -0.609519 0.073420 22 O -0.137602 0.012103 APT charges: 1 1 C -2.400081 2 H 0.618140 3 H 0.547816 4 H 0.827184 5 C 1.418741 6 C 0.219208 7 H 0.742098 8 C -0.703327 9 H 0.541065 10 H 0.693807 11 C -2.556348 12 H 0.588577 13 H 0.969682 14 H 0.463838 15 C -2.481693 16 H 0.535362 17 H 0.571414 18 H 0.776857 19 O -0.387647 20 O -0.552817 21 O -0.372697 22 O -0.807853 23 H 0.748674 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.406941 5 C 1.418741 6 C 0.219208 8 C 0.531545 11 C -0.534252 15 C -0.598060 19 O -0.387647 20 O 0.189281 21 O -0.372697 22 O -0.059179 Electronic spatial extent (au): = 1514.4006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9684 Y= 1.3647 Z= -2.3804 Tot= 3.3769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8820 YY= -58.7985 ZZ= -65.7234 XY= -0.9895 XZ= -4.2082 YZ= 5.8173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9193 YY= 2.0028 ZZ= -4.9221 XY= -0.9895 XZ= -4.2082 YZ= 5.8173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6662 YYY= 28.0621 ZZZ= -3.6110 XYY= -16.3225 XXY= 6.8443 XXZ= -0.1085 XZZ= -3.2719 YZZ= 6.9148 YYZ= 4.7945 XYZ= -0.5366 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -950.5982 YYYY= -516.2688 ZZZZ= -403.3071 XXXY= -20.0770 XXXZ= 5.1378 YYYX= -51.9281 YYYZ= 18.2044 ZZZX= 0.2575 ZZZY= 0.6753 XXYY= -237.8029 XXZZ= -227.9472 YYZZ= -164.8860 XXYZ= 6.8865 YYXZ= -7.0109 ZZXY= -1.9714 N-N= 6.164687808392D+02 E-N=-2.490634583452D+03 KE= 5.336444742824D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 105.213 -4.579 111.089 4.622 -0.538 113.135 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00195 -2.19232 -0.78227 -0.73128 2 H(1) -0.00005 -0.20844 -0.07438 -0.06953 3 H(1) -0.00011 -0.50490 -0.18016 -0.16842 4 H(1) 0.00012 0.55013 0.19630 0.18350 5 C(13) -0.01401 -15.74944 -5.61979 -5.25345 6 C(13) 0.05695 64.02829 22.84688 21.35754 7 H(1) -0.02022 -90.36355 -32.24396 -30.14204 8 C(13) -0.00972 -10.93121 -3.90053 -3.64626 9 H(1) 0.00118 5.25869 1.87643 1.75411 10 H(1) 0.01250 55.86570 19.93427 18.63479 11 C(13) 0.00817 9.18847 3.27868 3.06494 12 H(1) -0.00026 -1.17432 -0.41903 -0.39171 13 H(1) -0.00015 -0.66161 -0.23608 -0.22069 14 H(1) -0.00022 -1.00188 -0.35750 -0.33419 15 C(13) 0.00586 6.58983 2.35141 2.19813 16 H(1) -0.00021 -0.93025 -0.33193 -0.31030 17 H(1) 0.00028 1.24010 0.44250 0.41365 18 H(1) 0.00263 11.75348 4.19393 3.92054 19 O(17) 0.03822 -23.16845 -8.26708 -7.72816 20 O(17) 0.02968 -17.99284 -6.42029 -6.00177 21 O(17) 0.03089 -18.72299 -6.68083 -6.24532 22 O(17) 0.03822 -23.16975 -8.26754 -7.72860 23 H(1) 0.00081 3.60680 1.28700 1.20310 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005442 -0.002617 -0.002825 2 Atom 0.002812 -0.000347 -0.002465 3 Atom 0.003101 0.000838 -0.003939 4 Atom 0.004131 -0.002361 -0.001769 5 Atom 0.038631 -0.008113 -0.030519 6 Atom -0.300107 -0.327898 0.628005 7 Atom -0.032524 -0.063178 0.095702 8 Atom -0.000161 -0.005615 0.005776 9 Atom -0.004257 0.008874 -0.004617 10 Atom -0.001181 -0.001508 0.002689 11 Atom 0.017857 -0.008276 -0.009581 12 Atom 0.006984 -0.003271 -0.003713 13 Atom 0.003171 -0.000906 -0.002265 14 Atom 0.006436 -0.004113 -0.002323 15 Atom -0.005275 -0.000648 0.005923 16 Atom -0.002324 0.001780 0.000544 17 Atom -0.001476 -0.004204 0.005680 18 Atom 0.002197 -0.002368 0.000171 19 Atom 0.227159 -0.104818 -0.122341 20 Atom 0.855592 -0.636480 -0.219112 21 Atom 0.041422 -0.194770 0.153347 22 Atom -0.059930 -0.006075 0.066005 23 Atom -0.002038 0.005713 -0.003675 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004532 -0.000938 -0.001441 2 Atom 0.004067 -0.002553 -0.002265 3 Atom 0.006303 0.000998 -0.001384 4 Atom 0.001982 -0.001723 -0.000753 5 Atom -0.055700 0.018482 -0.013192 6 Atom -0.012773 -0.187221 0.090685 7 Atom -0.048062 0.096575 -0.065576 8 Atom 0.005957 0.007807 0.005484 9 Atom 0.006169 0.001959 0.003455 10 Atom 0.004226 0.005195 0.004547 11 Atom 0.001270 -0.002299 0.000636 12 Atom -0.000404 0.001383 -0.000408 13 Atom 0.002931 0.000722 0.000451 14 Atom 0.003306 -0.003337 -0.001182 15 Atom -0.008828 -0.010761 0.013402 16 Atom -0.002110 -0.001631 0.005266 17 Atom -0.001300 -0.004092 0.000892 18 Atom -0.002124 -0.002182 0.001700 19 Atom 0.080798 0.092346 -0.013695 20 Atom -0.653863 1.046267 -0.396010 21 Atom 0.170686 -0.367827 -0.224958 22 Atom -0.019988 0.020661 0.087389 23 Atom -0.003849 0.000211 0.003495 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0051 -0.680 -0.243 -0.227 -0.3304 0.8509 0.4084 1 C(13) Bbb -0.0026 -0.350 -0.125 -0.117 0.2864 -0.3220 0.9024 Bcc 0.0077 1.030 0.368 0.344 0.8993 0.4152 -0.1373 Baa -0.0039 -2.085 -0.744 -0.695 -0.0139 0.5480 0.8363 2 H(1) Bbb -0.0029 -1.560 -0.557 -0.520 0.6417 -0.6366 0.4278 Bcc 0.0068 3.645 1.301 1.216 0.7668 0.5427 -0.3428 Baa -0.0059 -3.152 -1.125 -1.051 -0.4809 0.5837 0.6543 3 H(1) Bbb -0.0025 -1.316 -0.470 -0.439 0.4263 -0.4964 0.7562 Bcc 0.0084 4.468 1.594 1.490 0.7661 0.6426 -0.0101 Baa -0.0030 -1.603 -0.572 -0.535 -0.1835 0.9320 0.3125 4 H(1) Bbb -0.0022 -1.165 -0.416 -0.389 0.3255 -0.2423 0.9140 Bcc 0.0052 2.768 0.988 0.923 0.9276 0.2694 -0.2589 Baa -0.0452 -6.065 -2.164 -2.023 0.5409 0.8380 0.0721 5 C(13) Bbb -0.0351 -4.712 -1.681 -1.572 -0.2073 0.0497 0.9770 Bcc 0.0803 10.777 3.845 3.595 0.8151 -0.5434 0.2006 Baa -0.3411 -45.769 -16.332 -15.267 -0.6892 0.6969 -0.1984 6 C(13) Bbb -0.3316 -44.502 -15.879 -14.844 0.6994 0.7113 0.0692 Bcc 0.6727 90.271 32.211 30.111 -0.1894 0.0910 0.9777 Baa -0.0986 -52.592 -18.766 -17.543 0.6494 0.7575 -0.0671 7 H(1) Bbb -0.0762 -40.673 -14.513 -13.567 0.6055 -0.5685 -0.5569 Bcc 0.1748 93.265 33.279 31.110 0.4600 -0.3210 0.8278 Baa -0.0095 -1.269 -0.453 -0.423 -0.5101 0.8588 -0.0477 8 C(13) Bbb -0.0049 -0.652 -0.232 -0.217 -0.6576 -0.3536 0.6653 Bcc 0.0143 1.921 0.685 0.641 0.5544 0.3708 0.7451 Baa -0.0069 -3.686 -1.315 -1.230 0.8947 -0.2722 -0.3543 9 H(1) Bbb -0.0053 -2.843 -1.014 -0.948 0.2580 -0.3327 0.9071 Bcc 0.0122 6.529 2.330 2.178 0.3647 0.9029 0.2275 Baa -0.0056 -2.994 -1.068 -0.999 0.7547 -0.6452 -0.1189 10 H(1) Bbb -0.0041 -2.174 -0.776 -0.725 -0.3957 -0.5921 0.7020 Bcc 0.0097 5.168 1.844 1.724 0.5234 0.4827 0.7022 Baa -0.0101 -1.353 -0.483 -0.451 0.0931 -0.3881 0.9169 11 C(13) Bbb -0.0080 -1.076 -0.384 -0.359 -0.0105 0.9205 0.3907 Bcc 0.0181 2.429 0.867 0.810 0.9956 0.0460 -0.0816 Baa -0.0041 -2.162 -0.772 -0.721 -0.0976 0.4204 0.9021 12 H(1) Bbb -0.0031 -1.668 -0.595 -0.556 0.0926 0.9063 -0.4124 Bcc 0.0072 3.831 1.367 1.278 0.9909 -0.0433 0.1274 Baa -0.0025 -1.321 -0.472 -0.441 -0.3449 0.7895 -0.5077 13 H(1) Bbb -0.0023 -1.242 -0.443 -0.414 -0.3281 0.4054 0.8533 Bcc 0.0048 2.564 0.915 0.855 0.8795 0.4608 0.1192 Baa -0.0051 -2.715 -0.969 -0.906 -0.2415 0.9630 0.1201 14 H(1) Bbb -0.0034 -1.839 -0.656 -0.613 0.3302 -0.0348 0.9433 Bcc 0.0085 4.555 1.625 1.519 0.9125 0.2674 -0.3095 Baa -0.0121 -1.630 -0.582 -0.544 0.8662 0.4711 0.1665 15 C(13) Bbb -0.0111 -1.488 -0.531 -0.496 0.2391 -0.6834 0.6898 Bcc 0.0232 3.117 1.112 1.040 -0.4387 0.5577 0.7046 Baa -0.0042 -2.224 -0.794 -0.742 -0.1536 -0.6850 0.7122 16 H(1) Bbb -0.0030 -1.621 -0.579 -0.541 0.9508 0.0937 0.2952 Bcc 0.0072 3.845 1.372 1.283 -0.2689 0.7225 0.6369 Baa -0.0048 -2.563 -0.915 -0.855 0.4789 0.8706 0.1129 17 H(1) Bbb -0.0029 -1.541 -0.550 -0.514 0.7718 -0.4788 0.4185 Bcc 0.0077 4.104 1.464 1.369 -0.4183 0.1133 0.9012 Baa -0.0034 -1.838 -0.656 -0.613 0.2354 0.9266 -0.2934 18 H(1) Bbb -0.0012 -0.635 -0.227 -0.212 0.5846 0.1062 0.8043 Bcc 0.0046 2.474 0.883 0.825 0.7764 -0.3609 -0.5167 Baa -0.1672 12.098 4.317 4.035 -0.2957 0.5540 0.7782 19 O(17) Bbb -0.0982 7.107 2.536 2.371 -0.0337 0.8081 -0.5881 Bcc 0.2654 -19.205 -6.853 -6.406 0.9547 0.2002 0.2203 Baa -0.8826 63.866 22.789 21.303 0.3150 0.9466 0.0683 20 O(17) Bbb -0.8577 62.060 22.145 20.701 -0.4903 0.1006 0.8657 Bcc 1.7403 -125.926 -44.934 -42.004 0.8127 -0.3062 0.4958 Baa -0.3064 22.174 7.912 7.396 0.1451 0.8380 0.5261 21 O(17) Bbb -0.2665 19.286 6.882 6.433 0.7817 -0.4230 0.4582 Bcc 0.5730 -41.460 -14.794 -13.830 -0.6065 -0.3448 0.7165 Baa -0.0905 6.550 2.337 2.185 0.6784 0.5997 -0.4244 22 O(17) Bbb -0.0342 2.473 0.882 0.825 0.7339 -0.5796 0.3542 Bcc 0.1247 -9.023 -3.220 -3.010 0.0335 0.5518 0.8333 Baa -0.0056 -2.996 -1.069 -0.999 -0.4801 -0.4034 0.7789 23 H(1) Bbb -0.0025 -1.354 -0.483 -0.452 0.8102 0.1365 0.5701 Bcc 0.0082 4.350 1.552 1.451 -0.3363 0.9048 0.2613 --------------------------------------------------------------------------------- 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 -0.000429063 -0.000972354 -0.000429996 2 1 -0.000030093 -0.002919881 0.002288644 3 1 -0.000150761 -0.002039397 -0.002960221 4 1 -0.003853088 0.000952349 0.000059112 5 6 -0.000570682 -0.004801018 0.007181752 6 6 -0.000195709 0.003674745 -0.006698944 7 1 0.007804558 -0.005522862 0.006939177 8 6 0.000266521 0.000244897 0.001175650 9 1 -0.001076697 0.003368610 -0.000765425 10 1 0.001066900 0.000878138 0.004090426 11 6 0.000999934 -0.000019431 -0.000102635 12 1 0.001975042 -0.003260404 0.001032624 13 1 0.002933322 0.003035792 0.000970823 14 1 0.000465815 -0.000010504 -0.003938130 15 6 -0.000492950 0.001216807 0.000462708 16 1 0.001547981 0.002996130 0.000811983 17 1 0.000260854 -0.001802982 0.003379741 18 1 -0.003724868 0.001436325 0.000595733 19 8 -0.006865609 0.013334519 0.003275961 20 8 -0.002137243 -0.000783636 -0.019994805 21 8 0.009159926 0.006383303 0.011090472 22 8 -0.016715395 -0.008896095 -0.005854046 23 1 0.009761304 -0.006493050 -0.002610602 ------------------------------------------------------------------- Cartesian Forces: Max 0.019994805 RMS 0.005207908 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018831253 RMS 0.003591187 Search for a saddle point. Step number 1 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09215 0.00149 0.00190 0.00198 0.00277 Eigenvalues --- 0.00353 0.00551 0.00908 0.01462 0.02731 Eigenvalues --- 0.03041 0.03377 0.03426 0.03768 0.04267 Eigenvalues --- 0.04346 0.04444 0.04514 0.04577 0.04629 Eigenvalues --- 0.05604 0.06523 0.07120 0.07332 0.09200 Eigenvalues --- 0.10430 0.11722 0.12006 0.12063 0.12347 Eigenvalues --- 0.13431 0.13940 0.14260 0.14675 0.15338 Eigenvalues --- 0.15941 0.16112 0.16384 0.18438 0.19893 Eigenvalues --- 0.21479 0.21938 0.24708 0.25673 0.26496 Eigenvalues --- 0.27071 0.28178 0.29269 0.30402 0.31186 Eigenvalues --- 0.32013 0.32849 0.33021 0.33034 0.33177 Eigenvalues --- 0.33368 0.33526 0.33687 0.33741 0.34099 Eigenvalues --- 0.34612 0.43434 0.48477 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 D43 1 -0.72096 0.61624 0.15144 -0.10070 0.07223 R5 D34 D35 D36 A39 1 -0.06805 -0.06774 -0.06569 -0.06511 0.06479 RFO step: Lambda0=5.344622521D-04 Lambda=-5.27130866D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03252961 RMS(Int)= 0.00182544 Iteration 2 RMS(Cart)= 0.00178643 RMS(Int)= 0.00001764 Iteration 3 RMS(Cart)= 0.00000475 RMS(Int)= 0.00001742 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06757 -0.00364 0.00000 -0.01068 -0.01068 2.05689 R2 2.06060 -0.00351 0.00000 -0.01017 -0.01017 2.05043 R3 2.07050 -0.00394 0.00000 -0.01120 -0.01120 2.05930 R4 2.89117 -0.00676 0.00000 -0.01817 -0.01817 2.87301 R5 2.99037 -0.00926 0.00000 -0.01991 -0.01987 2.97051 R6 2.89067 -0.00684 0.00000 -0.01987 -0.01987 2.87080 R7 2.73527 -0.01087 0.00000 -0.03580 -0.03579 2.69947 R8 2.58830 -0.00190 0.00000 -0.07243 -0.07242 2.51588 R9 2.87423 -0.00804 0.00000 -0.02293 -0.02293 2.85130 R10 2.59923 -0.00955 0.00000 -0.01080 -0.01080 2.58843 R11 2.33399 -0.01258 0.00000 0.02149 0.02145 2.35545 R12 2.06930 -0.00359 0.00000 -0.01068 -0.01068 2.05862 R13 2.08034 -0.00418 0.00000 -0.01212 -0.01212 2.06822 R14 2.90184 -0.00662 0.00000 -0.02106 -0.02106 2.88078 R15 2.06864 -0.00392 0.00000 -0.01113 -0.01113 2.05751 R16 2.07065 -0.00432 0.00000 -0.01254 -0.01254 2.05811 R17 2.07150 -0.00391 0.00000 -0.01093 -0.01093 2.06056 R18 2.06493 -0.00340 0.00000 -0.00997 -0.00997 2.05496 R19 2.07054 -0.00379 0.00000 -0.01115 -0.01115 2.05939 R20 2.07009 -0.00398 0.00000 -0.01140 -0.01140 2.05868 R21 2.69596 -0.01363 0.00000 -0.06817 -0.06821 2.62774 R22 2.77970 -0.01883 0.00000 -0.08631 -0.08631 2.69339 R23 1.84363 -0.01199 0.00000 -0.02507 -0.02507 1.81857 A1 1.89482 0.00081 0.00000 0.00243 0.00242 1.89723 A2 1.89614 0.00057 0.00000 0.00098 0.00098 1.89712 A3 1.94020 -0.00074 0.00000 -0.00491 -0.00492 1.93529 A4 1.89874 0.00068 0.00000 0.00423 0.00423 1.90297 A5 1.94381 -0.00084 0.00000 -0.00234 -0.00234 1.94147 A6 1.88920 -0.00041 0.00000 -0.00013 -0.00013 1.88906 A7 1.99564 0.00027 0.00000 -0.00176 -0.00178 1.99385 A8 1.93941 0.00045 0.00000 -0.00284 -0.00287 1.93653 A9 1.93589 -0.00025 0.00000 0.00608 0.00606 1.94196 A10 1.98501 -0.00105 0.00000 -0.00438 -0.00439 1.98062 A11 1.73554 0.00016 0.00000 -0.00542 -0.00537 1.73017 A12 1.85700 0.00042 0.00000 0.00979 0.00976 1.86676 A13 1.51050 -0.00117 0.00000 0.00587 0.00592 1.51642 A14 2.04212 -0.00077 0.00000 -0.01186 -0.01188 2.03024 A15 2.09207 0.00103 0.00000 0.00325 0.00323 2.09530 A16 1.87333 0.00008 0.00000 0.00076 0.00078 1.87411 A17 2.04469 0.00040 0.00000 -0.00200 -0.00204 2.04265 A18 1.87407 0.00017 0.00000 0.00359 0.00360 1.87767 A19 2.33783 -0.00237 0.00000 -0.01408 -0.01407 2.32376 A20 1.86461 0.00048 0.00000 0.00402 0.00402 1.86863 A21 1.91111 -0.00021 0.00000 -0.00406 -0.00404 1.90706 A22 1.98432 -0.00180 0.00000 -0.00978 -0.00978 1.97454 A23 1.86568 -0.00008 0.00000 0.00225 0.00224 1.86792 A24 1.91929 0.00047 0.00000 0.00072 0.00072 1.92001 A25 1.91464 0.00121 0.00000 0.00738 0.00735 1.92199 A26 1.94758 -0.00042 0.00000 -0.00181 -0.00182 1.94577 A27 1.92118 -0.00021 0.00000 0.00387 0.00388 1.92506 A28 1.93677 -0.00078 0.00000 -0.00611 -0.00611 1.93066 A29 1.88352 0.00043 0.00000 0.00126 0.00126 1.88477 A30 1.89108 0.00052 0.00000 0.00112 0.00111 1.89219 A31 1.88161 0.00054 0.00000 0.00194 0.00195 1.88356 A32 1.95539 -0.00068 0.00000 -0.00279 -0.00279 1.95260 A33 1.91642 -0.00059 0.00000 -0.00441 -0.00441 1.91201 A34 1.91478 -0.00068 0.00000 0.00027 0.00027 1.91505 A35 1.90049 0.00059 0.00000 0.00118 0.00117 1.90166 A36 1.89006 0.00074 0.00000 0.00314 0.00314 1.89320 A37 1.88518 0.00068 0.00000 0.00293 0.00293 1.88812 A38 1.83215 0.00068 0.00000 0.00461 0.00459 1.83675 A39 1.62765 0.00260 0.00000 0.00515 0.00506 1.63271 A40 1.95285 -0.00377 0.00000 -0.00050 -0.00050 1.95234 A41 1.71917 -0.00070 0.00000 0.02524 0.02524 1.74441 D1 -1.12856 0.00035 0.00000 0.00101 0.00102 -1.12754 D2 1.14758 -0.00048 0.00000 -0.00937 -0.00937 1.13821 D3 -3.07366 0.00016 0.00000 0.00494 0.00492 -3.06874 D4 0.98691 0.00029 0.00000 -0.00090 -0.00089 0.98602 D5 -3.02014 -0.00054 0.00000 -0.01129 -0.01128 -3.03141 D6 -0.95819 0.00010 0.00000 0.00302 0.00301 -0.95518 D7 3.07344 0.00036 0.00000 0.00281 0.00282 3.07627 D8 -0.93360 -0.00048 0.00000 -0.00757 -0.00757 -0.94117 D9 1.12835 0.00017 0.00000 0.00674 0.00672 1.13506 D10 -1.43739 -0.00033 0.00000 -0.00077 -0.00077 -1.43816 D11 2.96586 0.00026 0.00000 -0.00347 -0.00347 2.96239 D12 0.64841 -0.00033 0.00000 0.00138 0.00138 0.64979 D13 2.59228 -0.00024 0.00000 0.00909 0.00909 2.60137 D14 0.71234 0.00035 0.00000 0.00638 0.00639 0.71874 D15 -1.60511 -0.00024 0.00000 0.01123 0.01125 -1.59386 D16 0.62549 -0.00042 0.00000 0.00237 0.00238 0.62787 D17 -1.25444 0.00017 0.00000 -0.00033 -0.00032 -1.25476 D18 2.71129 -0.00042 0.00000 0.00452 0.00454 2.71583 D19 3.03986 0.00015 0.00000 0.00124 0.00123 3.04109 D20 -1.12924 0.00005 0.00000 -0.00216 -0.00216 -1.13140 D21 0.94006 0.00012 0.00000 -0.00108 -0.00108 0.93898 D22 -0.96165 0.00000 0.00000 -0.00772 -0.00772 -0.96938 D23 1.15244 -0.00010 0.00000 -0.01112 -0.01112 1.14132 D24 -3.06145 -0.00003 0.00000 -0.01004 -0.01003 -3.07148 D25 0.93079 -0.00006 0.00000 -0.01065 -0.01065 0.92014 D26 3.04488 -0.00016 0.00000 -0.01405 -0.01404 3.03084 D27 -1.16900 -0.00009 0.00000 -0.01296 -0.01296 -1.18196 D28 1.27412 -0.00022 0.00000 -0.00661 -0.00664 1.26748 D29 -0.83286 -0.00051 0.00000 -0.00420 -0.00420 -0.83706 D30 -2.89774 0.00044 0.00000 -0.00049 -0.00045 -2.89819 D31 -0.35767 0.00038 0.00000 0.00067 0.00067 -0.35700 D32 1.68853 -0.00080 0.00000 -0.00986 -0.00985 1.67867 D33 -2.48673 -0.00024 0.00000 -0.00591 -0.00590 -2.49263 D34 0.66459 -0.00082 0.00000 -0.00014 -0.00013 0.66446 D35 -1.34986 -0.00088 0.00000 -0.00290 -0.00287 -1.35274 D36 2.78504 -0.00102 0.00000 -0.00252 -0.00252 2.78252 D37 -0.99453 0.00080 0.00000 -0.00322 -0.00323 -0.99776 D38 -3.00898 0.00074 0.00000 -0.00597 -0.00598 -3.01496 D39 1.12592 0.00060 0.00000 -0.00560 -0.00563 1.12029 D40 3.07612 0.00015 0.00000 -0.00349 -0.00349 3.07263 D41 1.06166 0.00009 0.00000 -0.00625 -0.00623 1.05543 D42 -1.08662 -0.00005 0.00000 -0.00587 -0.00588 -1.09250 D43 -1.11634 0.00036 0.00000 -0.00258 -0.00260 -1.11894 D44 0.67261 -0.00024 0.00000 0.00592 0.00593 0.67854 D45 2.78014 0.00027 0.00000 0.00839 0.00840 2.78855 D46 -0.12074 -0.00030 0.00000 -0.00229 -0.00228 -0.12302 D47 1.08682 -0.00022 0.00000 -0.00406 -0.00406 1.08276 D48 -3.10558 -0.00010 0.00000 -0.00107 -0.00108 -3.10666 D49 -1.02410 -0.00006 0.00000 -0.00003 -0.00005 -1.02415 D50 -3.10666 -0.00048 0.00000 -0.00494 -0.00494 -3.11160 D51 -1.01588 -0.00036 0.00000 -0.00195 -0.00195 -1.01783 D52 1.06560 -0.00031 0.00000 -0.00091 -0.00092 1.06468 D53 -1.05952 0.00042 0.00000 0.00261 0.00263 -1.05689 D54 1.03126 0.00054 0.00000 0.00560 0.00562 1.03688 D55 3.11274 0.00058 0.00000 0.00664 0.00665 3.11939 D56 0.59449 0.00076 0.00000 0.00649 0.00648 0.60097 D57 -2.24252 0.00093 0.00000 0.15353 0.15353 -2.08900 Item Value Threshold Converged? Maximum Force 0.018831 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.181033 0.001800 NO RMS Displacement 0.032520 0.001200 NO Predicted change in Energy=-2.484951D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025506 0.857391 -0.070697 2 1 0 1.896160 1.593600 -0.861906 3 1 0 1.884590 1.347496 0.887038 4 1 0 3.040276 0.463585 -0.122460 5 6 0 1.056237 -0.300935 -0.244484 6 6 0 -0.457595 0.097136 -0.100263 7 1 0 -0.282034 0.002139 1.216033 8 6 0 -1.466197 -0.952474 -0.497313 9 1 0 -1.072149 -1.914178 -0.170827 10 1 0 -1.538199 -0.989547 -1.588768 11 6 0 -2.844220 -0.719555 0.111562 12 1 0 -3.274067 0.223019 -0.223465 13 1 0 -3.524349 -1.520289 -0.175494 14 1 0 -2.785271 -0.703586 1.200253 15 6 0 1.359613 -1.077353 -1.514518 16 1 0 0.741010 -1.967325 -1.602860 17 1 0 1.188324 -0.439662 -2.381484 18 1 0 2.405491 -1.382205 -1.518106 19 8 0 1.152286 -1.224244 0.841282 20 8 0 0.564332 -0.578414 1.923325 21 8 0 -0.899706 1.299847 -0.584208 22 8 0 -0.302470 2.398790 0.099204 23 1 0 -1.090268 2.819958 0.457110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088460 0.000000 3 H 1.085042 1.766212 0.000000 4 H 1.089734 1.769948 1.770874 0.000000 5 C 1.520330 2.162393 2.164217 2.129740 0.000000 6 C 2.597047 2.891309 2.832665 3.517083 1.571924 7 H 2.777026 3.405159 2.571475 3.611404 2.003979 8 C 3.955958 4.233305 4.293491 4.738569 2.617461 9 H 4.157774 4.646822 4.527681 4.750592 2.671704 10 H 4.291353 4.358417 4.827719 5.022358 3.002063 11 C 5.121934 5.363724 5.218784 6.006819 3.938982 12 H 5.339592 5.386775 5.395314 6.319731 4.361938 13 H 6.038645 6.288831 6.213678 6.858051 4.740607 14 H 5.214934 5.607616 5.110053 6.086777 4.123903 15 C 2.504250 2.801389 3.452965 2.671506 1.519160 16 H 3.460704 3.816225 4.300628 3.658897 2.172880 17 H 2.779021 2.635205 3.789717 3.057576 2.145568 18 H 2.693542 3.089568 3.675231 2.399525 2.147497 19 O 2.434629 3.375565 2.674361 2.709625 1.428500 20 O 2.858791 3.774774 2.554623 3.376580 2.240170 21 O 3.002720 2.824938 3.149467 4.054134 2.550221 22 O 2.797186 2.531015 2.551300 3.868863 3.041828 23 H 3.719987 3.487479 3.347053 4.790594 3.852232 6 7 8 9 10 6 C 0.000000 7 H 1.331346 0.000000 8 C 1.508844 2.291088 0.000000 9 H 2.104291 2.493979 1.089377 0.000000 10 H 2.136407 3.229288 1.094456 1.755763 0.000000 11 C 2.531370 2.881926 1.524443 2.155714 2.160951 12 H 2.821975 3.327643 2.173745 3.069010 2.519446 13 H 3.467955 3.842752 2.159159 2.483638 2.494759 14 H 2.783985 2.600864 2.164169 2.506028 3.068485 15 C 2.584915 3.363958 3.005911 2.901593 2.900092 16 H 2.820718 3.587696 2.669067 2.311080 2.480129 17 H 2.863769 3.911429 3.295385 3.488688 2.892179 18 H 3.520794 4.076115 4.026991 3.767245 3.963819 19 O 2.285666 1.923987 2.953329 2.539386 3.633034 20 O 2.365504 1.246450 3.181581 2.974526 4.113935 21 O 1.369737 2.303570 2.324095 3.245085 2.580337 22 O 2.315482 2.644175 3.597369 4.389420 3.982098 23 H 2.850386 3.028088 3.909411 4.775633 4.347251 11 12 13 14 15 11 C 0.000000 12 H 1.088787 0.000000 13 H 1.089106 1.761836 0.000000 14 H 1.090403 1.767623 1.762362 0.000000 15 C 4.521544 4.982848 5.083528 4.968877 0.000000 16 H 4.165339 4.777152 4.520011 4.678583 1.087439 17 H 4.749214 5.000913 5.314456 5.356114 1.089780 18 H 5.536641 6.042368 6.081503 5.898645 1.089408 19 O 4.093808 4.777118 4.795039 3.988020 2.369462 20 O 3.862724 4.470381 4.691427 3.429044 3.563730 21 O 2.888463 2.631974 3.874141 3.279238 3.408970 22 O 4.023024 3.697091 5.080861 4.123268 4.177342 23 H 3.965338 3.460673 5.016242 3.980033 5.007821 16 17 18 19 20 16 H 0.000000 17 H 1.772033 0.000000 18 H 1.766365 1.765022 0.000000 19 O 2.587498 3.317090 2.676226 0.000000 20 O 3.793978 4.352011 3.984896 1.390541 0.000000 21 O 3.795262 3.258215 4.357740 3.551581 3.458177 22 O 4.800920 4.053775 4.923887 3.974087 3.597569 23 H 5.524051 4.886177 5.812055 4.640281 4.054186 21 22 23 21 O 0.000000 22 O 1.425278 0.000000 23 H 1.852402 0.962344 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.026034 0.862434 -0.058102 2 1 0 1.893316 1.606483 -0.841379 3 1 0 1.885150 1.342090 0.904913 4 1 0 3.041873 0.472184 -0.115503 5 6 0 1.059900 -0.296867 -0.242528 6 6 0 -0.454869 0.095211 -0.091880 7 1 0 -0.277012 -0.013013 1.223087 8 6 0 -1.460997 -0.953164 -0.498361 9 1 0 -1.063630 -1.917059 -0.182535 10 1 0 -1.534563 -0.979045 -1.590034 11 6 0 -2.838762 -0.730682 0.114985 12 1 0 -3.271884 0.214069 -0.209527 13 1 0 -3.516979 -1.530375 -0.179401 14 1 0 -2.778190 -0.725912 1.203694 15 6 0 1.363604 -1.059078 -1.521060 16 1 0 0.747479 -1.949898 -1.617768 17 1 0 1.189117 -0.412873 -2.381057 18 1 0 2.410365 -1.360790 -1.529406 19 8 0 1.160322 -1.231179 0.833384 20 8 0 0.572136 -0.598424 1.923000 21 8 0 -0.901247 1.301603 -0.562565 22 8 0 -0.306189 2.395103 0.131396 23 1 0 -1.094670 2.810185 0.494867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4872359 1.1571691 0.9569789 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.3572769315 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 623.3414521231 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.63D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts106.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002526 0.000126 -0.001686 Ang= -0.35 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 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) = -537.129060990 A.U. after 17 cycles NFock= 17 Conv=0.53D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 0.000087437 0.000053938 0.000045998 2 1 -0.000016795 -0.000037263 0.000022798 3 1 0.000048956 0.000006334 -0.000022631 4 1 0.000021283 -0.000011576 -0.000004977 5 6 0.000099570 0.000210255 -0.000582781 6 6 -0.000451698 0.000195845 -0.000210018 7 1 -0.000112298 0.000188547 0.000012870 8 6 -0.000100430 -0.000248678 -0.000033989 9 1 -0.000010284 -0.000027404 -0.000013791 10 1 -0.000004545 0.000065608 -0.000004742 11 6 -0.000079753 -0.000015869 0.000023442 12 1 0.000011020 0.000008319 0.000016143 13 1 -0.000016738 -0.000012464 0.000005507 14 1 0.000006414 0.000012728 0.000004365 15 6 0.000033748 0.000017265 -0.000112154 16 1 0.000082254 -0.000023337 -0.000004778 17 1 -0.000083162 -0.000015993 0.000014144 18 1 0.000029547 0.000042413 -0.000042125 19 8 0.000224443 -0.000702573 -0.000287064 20 8 -0.000084235 0.000138590 0.001363167 21 8 -0.000394794 -0.002258440 -0.001601463 22 8 0.000957875 0.002213387 0.000740998 23 1 -0.000247816 0.000200369 0.000671080 ------------------------------------------------------------------- Cartesian Forces: Max 0.002258440 RMS 0.000512405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002833869 RMS 0.000314828 Search for a saddle point. Step number 2 out of a maximum of 131 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 --- -0.09290 -0.00107 0.00149 0.00190 0.00271 Eigenvalues --- 0.00353 0.00549 0.00916 0.01462 0.02730 Eigenvalues --- 0.03041 0.03381 0.03426 0.03767 0.04267 Eigenvalues --- 0.04346 0.04444 0.04513 0.04577 0.04630 Eigenvalues --- 0.05603 0.06522 0.07122 0.07331 0.09201 Eigenvalues --- 0.10428 0.11722 0.12006 0.12063 0.12347 Eigenvalues --- 0.13430 0.13945 0.14262 0.14687 0.15345 Eigenvalues --- 0.15943 0.16235 0.16734 0.18458 0.19901 Eigenvalues --- 0.21480 0.21938 0.24790 0.25999 0.26504 Eigenvalues --- 0.27084 0.28549 0.29406 0.30440 0.31266 Eigenvalues --- 0.32017 0.32849 0.33023 0.33033 0.33176 Eigenvalues --- 0.33373 0.33525 0.33690 0.33747 0.34097 Eigenvalues --- 0.34635 0.43761 0.48551 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 D43 1 0.72095 -0.61456 -0.15091 0.10268 -0.07417 R5 A39 D34 D35 D36 1 0.07001 -0.06887 0.06788 0.06566 0.06521 RFO step: Lambda0=1.188004346D-08 Lambda=-1.53771075D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02943872 RMS(Int)= 0.05149689 Iteration 2 RMS(Cart)= 0.02961479 RMS(Int)= 0.03355572 Iteration 3 RMS(Cart)= 0.03042781 RMS(Int)= 0.01556756 Iteration 4 RMS(Cart)= 0.02601923 RMS(Int)= 0.00223772 Iteration 5 RMS(Cart)= 0.00212713 RMS(Int)= 0.00000913 Iteration 6 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000818 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05689 -0.00004 0.00000 0.00040 0.00040 2.05729 R2 2.05043 -0.00002 0.00000 -0.00130 -0.00130 2.04913 R3 2.05930 0.00002 0.00000 -0.00025 -0.00025 2.05904 R4 2.87301 0.00010 0.00000 -0.00069 -0.00069 2.87231 R5 2.97051 0.00027 0.00000 -0.00307 -0.00307 2.96743 R6 2.87080 0.00012 0.00000 0.00015 0.00015 2.87095 R7 2.69947 0.00066 0.00000 0.00566 0.00566 2.70513 R8 2.51588 0.00052 0.00000 0.01863 0.01863 2.53451 R9 2.85130 0.00028 0.00000 0.00059 0.00059 2.85189 R10 2.58843 0.00010 0.00000 0.00837 0.00837 2.59680 R11 2.35545 0.00052 0.00000 -0.00991 -0.00991 2.34554 R12 2.05862 0.00002 0.00000 -0.00045 -0.00045 2.05817 R13 2.06822 0.00000 0.00000 -0.00027 -0.00027 2.06795 R14 2.88078 0.00009 0.00000 0.00051 0.00051 2.88128 R15 2.05751 0.00000 0.00000 0.00009 0.00009 2.05760 R16 2.05811 0.00002 0.00000 -0.00043 -0.00043 2.05768 R17 2.06056 0.00000 0.00000 0.00027 0.00027 2.06083 R18 2.05496 -0.00003 0.00000 -0.00021 -0.00021 2.05475 R19 2.05939 -0.00001 0.00000 -0.00018 -0.00018 2.05921 R20 2.05868 0.00002 0.00000 -0.00048 -0.00048 2.05820 R21 2.62774 0.00095 0.00000 0.00806 0.00806 2.63580 R22 2.69339 0.00283 0.00000 0.01687 0.01687 2.71025 R23 1.81857 0.00054 0.00000 0.00414 0.00414 1.82270 A1 1.89723 -0.00001 0.00000 -0.00116 -0.00116 1.89607 A2 1.89712 0.00002 0.00000 -0.00166 -0.00166 1.89545 A3 1.93529 -0.00005 0.00000 -0.00329 -0.00329 1.93200 A4 1.90297 -0.00003 0.00000 0.00246 0.00245 1.90542 A5 1.94147 0.00008 0.00000 0.00217 0.00217 1.94363 A6 1.88906 -0.00001 0.00000 0.00151 0.00150 1.89057 A7 1.99385 0.00009 0.00000 -0.00334 -0.00336 1.99050 A8 1.93653 -0.00011 0.00000 -0.00004 -0.00008 1.93645 A9 1.94196 -0.00001 0.00000 0.00380 0.00380 1.94576 A10 1.98062 0.00000 0.00000 -0.00554 -0.00555 1.97507 A11 1.73017 -0.00006 0.00000 0.00159 0.00160 1.73177 A12 1.86676 0.00009 0.00000 0.00466 0.00466 1.87143 A13 1.51642 0.00007 0.00000 -0.00453 -0.00452 1.51190 A14 2.03024 -0.00003 0.00000 0.00355 0.00355 2.03379 A15 2.09530 0.00003 0.00000 -0.00826 -0.00825 2.08705 A16 1.87411 -0.00004 0.00000 -0.00058 -0.00059 1.87352 A17 2.04265 -0.00001 0.00000 0.00718 0.00716 2.04981 A18 1.87767 -0.00002 0.00000 0.00280 0.00279 1.88046 A19 2.32376 0.00023 0.00000 0.00431 0.00430 2.32806 A20 1.86863 0.00003 0.00000 0.00466 0.00466 1.87329 A21 1.90706 -0.00004 0.00000 -0.00508 -0.00509 1.90197 A22 1.97454 -0.00001 0.00000 -0.00305 -0.00306 1.97148 A23 1.86792 0.00001 0.00000 0.00265 0.00266 1.87058 A24 1.92001 -0.00002 0.00000 0.00173 0.00173 1.92174 A25 1.92199 0.00002 0.00000 -0.00049 -0.00051 1.92148 A26 1.94577 -0.00001 0.00000 -0.00162 -0.00162 1.94415 A27 1.92506 0.00002 0.00000 0.00198 0.00198 1.92704 A28 1.93066 -0.00001 0.00000 -0.00072 -0.00072 1.92995 A29 1.88477 0.00000 0.00000 -0.00043 -0.00043 1.88435 A30 1.89219 -0.00001 0.00000 0.00201 0.00201 1.89420 A31 1.88356 0.00000 0.00000 -0.00121 -0.00121 1.88234 A32 1.95260 0.00007 0.00000 -0.00081 -0.00082 1.95178 A33 1.91201 -0.00004 0.00000 -0.00317 -0.00317 1.90884 A34 1.91505 0.00001 0.00000 0.00342 0.00343 1.91847 A35 1.90166 -0.00002 0.00000 -0.00093 -0.00094 1.90072 A36 1.89320 -0.00003 0.00000 0.00105 0.00105 1.89425 A37 1.88812 0.00001 0.00000 0.00049 0.00050 1.88861 A38 1.83675 0.00013 0.00000 -0.00015 -0.00017 1.83658 A39 1.63271 -0.00036 0.00000 -0.00235 -0.00236 1.63035 A40 1.95234 0.00061 0.00000 0.00953 0.00953 1.96188 A41 1.74441 0.00051 0.00000 0.02408 0.02408 1.76849 D1 -1.12754 -0.00001 0.00000 0.01010 0.01010 -1.11744 D2 1.13821 -0.00002 0.00000 -0.00062 -0.00063 1.13759 D3 -3.06874 0.00002 0.00000 0.00769 0.00769 -3.06105 D4 0.98602 0.00000 0.00000 0.00785 0.00785 0.99387 D5 -3.03141 -0.00001 0.00000 -0.00287 -0.00288 -3.03429 D6 -0.95518 0.00003 0.00000 0.00544 0.00544 -0.94974 D7 3.07627 0.00001 0.00000 0.01314 0.01314 3.08940 D8 -0.94117 0.00000 0.00000 0.00241 0.00241 -0.93876 D9 1.13506 0.00003 0.00000 0.01072 0.01073 1.14579 D10 -1.43816 -0.00003 0.00000 -0.00222 -0.00222 -1.44038 D11 2.96239 -0.00002 0.00000 0.00035 0.00036 2.96275 D12 0.64979 0.00002 0.00000 0.00123 0.00124 0.65104 D13 2.60137 0.00004 0.00000 0.00601 0.00598 2.60735 D14 0.71874 0.00004 0.00000 0.00857 0.00856 0.72730 D15 -1.59386 0.00009 0.00000 0.00945 0.00945 -1.58441 D16 0.62787 -0.00003 0.00000 0.00179 0.00177 0.62964 D17 -1.25476 -0.00003 0.00000 0.00435 0.00435 -1.25041 D18 2.71583 0.00002 0.00000 0.00523 0.00524 2.72106 D19 3.04109 -0.00006 0.00000 -0.03869 -0.03869 3.00240 D20 -1.13140 -0.00006 0.00000 -0.04255 -0.04255 -1.17395 D21 0.93898 -0.00007 0.00000 -0.04180 -0.04180 0.89718 D22 -0.96938 -0.00002 0.00000 -0.04820 -0.04819 -1.01757 D23 1.14132 -0.00003 0.00000 -0.05206 -0.05205 1.08927 D24 -3.07148 -0.00003 0.00000 -0.05131 -0.05130 -3.12279 D25 0.92014 -0.00004 0.00000 -0.04628 -0.04629 0.87385 D26 3.03084 -0.00005 0.00000 -0.05014 -0.05015 2.98069 D27 -1.18196 -0.00005 0.00000 -0.04939 -0.04940 -1.23136 D28 1.26748 0.00003 0.00000 -0.00332 -0.00332 1.26416 D29 -0.83706 -0.00004 0.00000 -0.00192 -0.00192 -0.83899 D30 -2.89819 -0.00005 0.00000 0.00188 0.00188 -2.89631 D31 -0.35700 -0.00001 0.00000 -0.00639 -0.00640 -0.36340 D32 1.67867 -0.00003 0.00000 -0.00418 -0.00418 1.67449 D33 -2.49263 -0.00009 0.00000 0.00385 0.00387 -2.48876 D34 0.66446 0.00001 0.00000 -0.01637 -0.01637 0.64809 D35 -1.35274 0.00000 0.00000 -0.01939 -0.01939 -1.37212 D36 2.78252 0.00000 0.00000 -0.01289 -0.01290 2.76962 D37 -0.99776 -0.00004 0.00000 -0.01203 -0.01203 -1.00980 D38 -3.01496 -0.00006 0.00000 -0.01505 -0.01505 -3.03001 D39 1.12029 -0.00005 0.00000 -0.00855 -0.00856 1.11173 D40 3.07263 0.00000 0.00000 -0.02220 -0.02220 3.05044 D41 1.05543 -0.00001 0.00000 -0.02522 -0.02521 1.03022 D42 -1.09250 -0.00001 0.00000 -0.01872 -0.01872 -1.11122 D43 -1.11894 -0.00016 0.00000 -0.03970 -0.03969 -1.15863 D44 0.67854 -0.00005 0.00000 -0.04604 -0.04607 0.63246 D45 2.78855 -0.00012 0.00000 -0.03977 -0.03975 2.74880 D46 -0.12302 0.00000 0.00000 0.00570 0.00570 -0.11733 D47 1.08276 -0.00003 0.00000 -0.00779 -0.00779 1.07497 D48 -3.10666 -0.00002 0.00000 -0.00807 -0.00807 -3.11472 D49 -1.02415 -0.00001 0.00000 -0.00876 -0.00876 -1.03291 D50 -3.11160 -0.00001 0.00000 -0.00267 -0.00267 -3.11427 D51 -1.01783 0.00001 0.00000 -0.00295 -0.00295 -1.02078 D52 1.06468 0.00001 0.00000 -0.00364 -0.00364 1.06104 D53 -1.05689 0.00001 0.00000 0.00133 0.00133 -1.05556 D54 1.03688 0.00002 0.00000 0.00105 0.00105 1.03793 D55 3.11939 0.00002 0.00000 0.00036 0.00036 3.11974 D56 0.60097 -0.00003 0.00000 -0.00313 -0.00314 0.59783 D57 -2.08900 0.00075 0.00000 0.76360 0.76360 -1.32539 Item Value Threshold Converged? Maximum Force 0.002834 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.698933 0.001800 NO RMS Displacement 0.105547 0.001200 NO Predicted change in Energy=-1.005849D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.009585 0.882273 -0.096439 2 1 0 1.879070 1.593895 -0.909929 3 1 0 1.858754 1.399942 0.844356 4 1 0 3.027610 0.495591 -0.132893 5 6 0 1.049023 -0.286210 -0.245629 6 6 0 -0.465833 0.112889 -0.137145 7 1 0 -0.303187 0.058027 1.193031 8 6 0 -1.471021 -0.948656 -0.511666 9 1 0 -1.079174 -1.903586 -0.164125 10 1 0 -1.539293 -1.005050 -1.602390 11 6 0 -2.850744 -0.698977 0.087306 12 1 0 -3.274357 0.238855 -0.268475 13 1 0 -3.534255 -1.501329 -0.186012 14 1 0 -2.795310 -0.663345 1.175857 15 6 0 1.366277 -1.094465 -1.492291 16 1 0 0.781118 -2.009639 -1.540572 17 1 0 1.154969 -0.493289 -2.376232 18 1 0 2.422957 -1.358151 -1.504655 19 8 0 1.131677 -1.178638 0.870578 20 8 0 0.527056 -0.499449 1.928224 21 8 0 -0.893894 1.303073 -0.674323 22 8 0 -0.346537 2.439333 0.008506 23 1 0 -0.877188 2.450099 0.813874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088672 0.000000 3 H 1.084355 1.765091 0.000000 4 H 1.089599 1.768954 1.771748 0.000000 5 C 1.519963 2.159876 2.164911 2.130429 0.000000 6 C 2.592547 2.879087 2.832587 3.514344 1.570298 7 H 2.773270 3.397584 2.568326 3.611613 2.004174 8 C 3.954659 4.224487 4.294427 4.739936 2.619204 9 H 4.160051 4.641099 4.534507 4.756333 2.674280 10 H 4.292366 4.349622 4.828796 5.026722 3.009470 11 C 5.114382 5.350035 5.211329 6.002543 3.935658 12 H 5.325751 5.367067 5.379158 6.308651 4.355207 13 H 6.035208 6.277623 6.209958 6.859196 4.741994 14 H 5.205256 5.594235 5.101701 6.079667 4.116036 15 C 2.503945 2.798102 3.453189 2.671379 1.519241 16 H 3.458006 3.819511 4.298188 3.647528 2.172293 17 H 2.796425 2.651547 3.801555 3.085002 2.143263 18 H 2.678329 3.060079 3.666504 2.384050 2.149860 19 O 2.439917 3.378719 2.679254 2.721132 1.431496 20 O 2.864665 3.776922 2.560444 3.389849 2.245786 21 O 2.990186 2.798109 3.145288 4.040218 2.546472 22 O 2.826086 2.551787 2.577263 3.896536 3.072581 23 H 3.408842 3.361777 2.930723 4.468100 3.510017 6 7 8 9 10 6 C 0.000000 7 H 1.341205 0.000000 8 C 1.509155 2.298530 0.000000 9 H 2.107863 2.508377 1.089138 0.000000 10 H 2.132849 3.236119 1.094312 1.757181 0.000000 11 C 2.529290 2.878494 1.524710 2.157026 2.160707 12 H 2.814414 3.316104 2.172865 3.069164 2.517355 13 H 3.467464 3.843585 2.160655 2.487913 2.496456 14 H 2.784417 2.594484 2.163996 2.505767 3.068061 15 C 2.578904 3.365457 3.005519 2.898091 2.909029 16 H 2.833658 3.594933 2.693782 2.316579 2.529294 17 H 2.829834 3.894844 3.252659 3.445831 2.849522 18 H 3.518401 4.088390 4.039403 3.789385 3.979153 19 O 2.288140 1.921497 2.955931 2.546374 3.644144 20 O 2.372032 1.241206 3.185461 2.988227 4.121973 21 O 1.374167 2.320794 2.330196 3.252275 2.570073 22 O 2.334050 2.660000 3.607425 4.407665 3.985151 23 H 2.556599 2.489025 3.696110 4.466750 4.267876 11 12 13 14 15 11 C 0.000000 12 H 1.088833 0.000000 13 H 1.088880 1.761417 0.000000 14 H 1.090544 1.769052 1.761517 0.000000 15 C 4.520487 4.981059 5.087938 4.962225 0.000000 16 H 4.190255 4.808412 4.551445 4.688531 1.087329 17 H 4.707129 4.959597 5.272763 5.315163 1.089685 18 H 5.548042 6.044663 6.103089 5.907471 1.089154 19 O 4.086963 4.766536 4.794938 3.972399 2.375978 20 O 3.852054 4.452114 4.687004 3.410430 3.571870 21 O 2.901300 2.638916 3.882605 3.302325 3.394941 22 O 4.015751 3.673003 5.072298 4.121385 4.204028 23 H 3.786753 3.436204 4.865548 3.674746 4.787010 16 17 18 19 20 16 H 0.000000 17 H 1.771273 0.000000 18 H 1.766738 1.765057 0.000000 19 O 2.574315 3.318437 2.709495 0.000000 20 O 3.791802 4.350017 4.014532 1.394804 0.000000 21 O 3.811838 3.212670 4.332789 3.556480 3.470077 22 O 4.844027 4.067158 4.937675 4.002250 3.617309 23 H 5.308734 4.792700 5.547008 4.148070 3.451595 21 22 23 21 O 0.000000 22 O 1.434205 0.000000 23 H 1.879010 0.964534 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.029338 0.848308 -0.067309 2 1 0 1.897726 1.581389 -0.861335 3 1 0 1.890367 1.343001 0.887569 4 1 0 3.043946 0.454880 -0.122177 5 6 0 1.058392 -0.308593 -0.237995 6 6 0 -0.452321 0.099226 -0.106608 7 1 0 -0.279136 0.009273 1.220324 8 6 0 -1.468908 -0.944696 -0.499451 9 1 0 -1.081746 -1.911143 -0.179595 10 1 0 -1.546626 -0.972779 -1.590639 11 6 0 -2.841626 -0.699767 0.117312 12 1 0 -3.260754 0.250041 -0.210946 13 1 0 -3.533676 -1.489633 -0.170503 14 1 0 -2.776926 -0.692286 1.205909 15 6 0 1.358958 -1.087260 -1.507417 16 1 0 0.766223 -1.996391 -1.573971 17 1 0 1.145106 -0.462172 -2.373989 18 1 0 2.413388 -1.358646 -1.535406 19 8 0 1.143221 -1.229756 0.854452 20 8 0 0.552729 -0.573093 1.934077 21 8 0 -0.875405 1.305949 -0.609753 22 8 0 -0.313486 2.420225 0.097057 23 1 0 -0.837367 2.414555 0.906897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4824958 1.1562737 0.9609178 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.1939641326 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 623.1778202208 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.38D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts106.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003394 0.000805 0.004054 Ang= 0.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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) = -537.128378448 A.U. after 19 cycles NFock= 19 Conv=0.68D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 0.000424306 -0.000330573 -0.000805694 2 1 -0.000004875 -0.000126739 0.000362940 3 1 0.000363202 0.000138919 0.000235264 4 1 0.000102413 -0.000196930 0.000335027 5 6 0.000060075 -0.000029562 0.001056365 6 6 0.000568930 0.002426028 -0.003514428 7 1 0.000534102 -0.001256229 0.001020712 8 6 -0.000200546 0.000569197 0.000367461 9 1 0.000095032 -0.000009924 0.000039432 10 1 0.000064044 -0.000111150 -0.000055869 11 6 -0.000137171 0.000160645 -0.000112221 12 1 0.000112665 0.000033167 0.000142892 13 1 0.000033770 -0.000179695 -0.000047451 14 1 -0.000076832 -0.000001536 0.000038958 15 6 -0.000129772 -0.000135433 0.000213994 16 1 -0.000156670 -0.000063499 0.000036285 17 1 0.000109417 0.000037151 -0.000109214 18 1 0.000030626 -0.000041592 0.000058132 19 8 -0.000407983 0.001329631 0.000633644 20 8 0.000186025 -0.000098830 -0.001795671 21 8 0.000067157 0.001393944 0.003828055 22 8 -0.000533134 -0.004679582 -0.001667232 23 1 -0.001104780 0.001172591 -0.000261382 ------------------------------------------------------------------- Cartesian Forces: Max 0.004679582 RMS 0.001040340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004321591 RMS 0.000632088 Search for a saddle point. Step number 3 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.09282 0.00146 0.00189 0.00264 0.00350 Eigenvalues --- 0.00432 0.00556 0.00918 0.01462 0.02731 Eigenvalues --- 0.03041 0.03383 0.03427 0.03767 0.04267 Eigenvalues --- 0.04346 0.04445 0.04513 0.04577 0.04630 Eigenvalues --- 0.05608 0.06523 0.07121 0.07331 0.09201 Eigenvalues --- 0.10428 0.11723 0.12006 0.12063 0.12347 Eigenvalues --- 0.13430 0.13945 0.14264 0.14687 0.15345 Eigenvalues --- 0.15945 0.16239 0.16804 0.18494 0.19902 Eigenvalues --- 0.21493 0.21942 0.24794 0.26017 0.26516 Eigenvalues --- 0.27093 0.28718 0.29407 0.30448 0.31273 Eigenvalues --- 0.32019 0.32849 0.33023 0.33036 0.33179 Eigenvalues --- 0.33373 0.33526 0.33694 0.33747 0.34098 Eigenvalues --- 0.34639 0.43783 0.48552 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 D43 1 -0.72144 0.61487 0.15099 -0.10202 0.07341 R5 A39 D34 D35 D36 1 -0.06977 0.06813 -0.06788 -0.06571 -0.06516 RFO step: Lambda0=1.059061422D-05 Lambda=-1.36109788D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02673176 RMS(Int)= 0.02320543 Iteration 2 RMS(Cart)= 0.03032913 RMS(Int)= 0.00587184 Iteration 3 RMS(Cart)= 0.00871849 RMS(Int)= 0.00025224 Iteration 4 RMS(Cart)= 0.00027613 RMS(Int)= 0.00000495 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05729 -0.00035 0.00000 -0.00063 -0.00063 2.05666 R2 2.04913 0.00022 0.00000 0.00120 0.00120 2.05033 R3 2.05904 0.00015 0.00000 0.00032 0.00032 2.05937 R4 2.87231 0.00018 0.00000 0.00048 0.00048 2.87280 R5 2.96743 0.00087 0.00000 0.00429 0.00429 2.97172 R6 2.87095 -0.00008 0.00000 0.00021 0.00021 2.87116 R7 2.70513 -0.00084 0.00000 -0.00331 -0.00331 2.70183 R8 2.53451 0.00047 0.00000 -0.01263 -0.01263 2.52188 R9 2.85189 -0.00035 0.00000 0.00038 0.00038 2.85227 R10 2.59680 -0.00208 0.00000 -0.00822 -0.00822 2.58858 R11 2.34554 -0.00086 0.00000 0.01107 0.01107 2.35660 R12 2.05817 0.00006 0.00000 0.00029 0.00029 2.05846 R13 2.06795 0.00006 0.00000 0.00028 0.00028 2.06823 R14 2.88128 0.00007 0.00000 -0.00010 -0.00010 2.88118 R15 2.05760 -0.00006 0.00000 -0.00014 -0.00014 2.05746 R16 2.05768 0.00012 0.00000 0.00041 0.00041 2.05810 R17 2.06083 0.00004 0.00000 -0.00011 -0.00011 2.06072 R18 2.05475 0.00014 0.00000 0.00024 0.00024 2.05500 R19 2.05921 0.00009 0.00000 0.00028 0.00028 2.05948 R20 2.05820 0.00004 0.00000 0.00030 0.00030 2.05850 R21 2.63580 -0.00148 0.00000 -0.00627 -0.00626 2.62953 R22 2.71025 -0.00432 0.00000 -0.01038 -0.01038 2.69987 R23 1.82270 0.00040 0.00000 -0.00145 -0.00145 1.82126 A1 1.89607 -0.00017 0.00000 0.00037 0.00037 1.89644 A2 1.89545 0.00017 0.00000 0.00220 0.00220 1.89765 A3 1.93200 0.00012 0.00000 0.00239 0.00239 1.93439 A4 1.90542 -0.00026 0.00000 -0.00307 -0.00308 1.90234 A5 1.94363 0.00040 0.00000 -0.00039 -0.00039 1.94324 A6 1.89057 -0.00027 0.00000 -0.00151 -0.00151 1.88905 A7 1.99050 0.00117 0.00000 0.00420 0.00419 1.99469 A8 1.93645 -0.00026 0.00000 0.00025 0.00024 1.93669 A9 1.94576 -0.00045 0.00000 -0.00298 -0.00298 1.94278 A10 1.97507 -0.00059 0.00000 0.00167 0.00166 1.97673 A11 1.73177 -0.00014 0.00000 -0.00110 -0.00110 1.73067 A12 1.87143 0.00022 0.00000 -0.00284 -0.00284 1.86858 A13 1.51190 -0.00057 0.00000 0.00241 0.00241 1.51431 A14 2.03379 -0.00024 0.00000 -0.00278 -0.00277 2.03102 A15 2.08705 0.00146 0.00000 0.00760 0.00760 2.09466 A16 1.87352 0.00014 0.00000 -0.00182 -0.00183 1.87169 A17 2.04981 0.00020 0.00000 -0.00408 -0.00409 2.04571 A18 1.88046 -0.00093 0.00000 -0.00195 -0.00196 1.87850 A19 2.32806 0.00006 0.00000 -0.00187 -0.00189 2.32618 A20 1.87329 -0.00011 0.00000 -0.00238 -0.00238 1.87091 A21 1.90197 -0.00006 0.00000 0.00272 0.00272 1.90469 A22 1.97148 0.00019 0.00000 0.00185 0.00185 1.97333 A23 1.87058 0.00000 0.00000 -0.00167 -0.00166 1.86892 A24 1.92174 0.00000 0.00000 -0.00105 -0.00105 1.92070 A25 1.92148 -0.00003 0.00000 0.00031 0.00030 1.92178 A26 1.94415 0.00000 0.00000 0.00092 0.00092 1.94507 A27 1.92704 -0.00019 0.00000 -0.00160 -0.00160 1.92544 A28 1.92995 0.00012 0.00000 0.00051 0.00051 1.93045 A29 1.88435 0.00014 0.00000 0.00094 0.00095 1.88529 A30 1.89420 -0.00008 0.00000 -0.00150 -0.00150 1.89270 A31 1.88234 0.00001 0.00000 0.00072 0.00072 1.88307 A32 1.95178 -0.00013 0.00000 -0.00039 -0.00039 1.95139 A33 1.90884 0.00013 0.00000 0.00197 0.00197 1.91081 A34 1.91847 -0.00005 0.00000 -0.00108 -0.00108 1.91740 A35 1.90072 0.00002 0.00000 0.00034 0.00034 1.90106 A36 1.89425 0.00007 0.00000 -0.00039 -0.00039 1.89386 A37 1.88861 -0.00004 0.00000 -0.00047 -0.00047 1.88814 A38 1.83658 0.00026 0.00000 0.00080 0.00078 1.83736 A39 1.63035 0.00022 0.00000 -0.00031 -0.00032 1.63003 A40 1.96188 0.00031 0.00000 -0.00557 -0.00557 1.95630 A41 1.76849 0.00057 0.00000 -0.01132 -0.01132 1.75717 D1 -1.11744 0.00009 0.00000 -0.00336 -0.00336 -1.12080 D2 1.13759 0.00005 0.00000 0.00279 0.00279 1.14038 D3 -3.06105 -0.00015 0.00000 -0.00260 -0.00259 -3.06364 D4 0.99387 0.00023 0.00000 -0.00151 -0.00152 0.99236 D5 -3.03429 0.00019 0.00000 0.00464 0.00464 -3.02965 D6 -0.94974 0.00000 0.00000 -0.00075 -0.00075 -0.95049 D7 3.08940 -0.00002 0.00000 -0.00651 -0.00652 3.08288 D8 -0.93876 -0.00007 0.00000 -0.00037 -0.00037 -0.93913 D9 1.14579 -0.00026 0.00000 -0.00576 -0.00575 1.14004 D10 -1.44038 -0.00013 0.00000 -0.00020 -0.00021 -1.44059 D11 2.96275 0.00002 0.00000 0.00090 0.00090 2.96365 D12 0.65104 0.00012 0.00000 -0.00155 -0.00155 0.64949 D13 2.60735 -0.00027 0.00000 -0.00581 -0.00583 2.60152 D14 0.72730 -0.00012 0.00000 -0.00471 -0.00472 0.72259 D15 -1.58441 -0.00002 0.00000 -0.00717 -0.00717 -1.59158 D16 0.62964 -0.00024 0.00000 -0.00256 -0.00258 0.62706 D17 -1.25041 -0.00009 0.00000 -0.00147 -0.00147 -1.25188 D18 2.72106 0.00001 0.00000 -0.00392 -0.00392 2.71714 D19 3.00240 -0.00045 0.00000 0.00756 0.00756 3.00996 D20 -1.17395 -0.00042 0.00000 0.00907 0.00907 -1.16488 D21 0.89718 -0.00042 0.00000 0.00904 0.00904 0.90622 D22 -1.01757 0.00043 0.00000 0.01501 0.01501 -1.00256 D23 1.08927 0.00046 0.00000 0.01651 0.01651 1.10578 D24 -3.12279 0.00047 0.00000 0.01649 0.01648 -3.10630 D25 0.87385 0.00011 0.00000 0.01291 0.01291 0.88676 D26 2.98069 0.00014 0.00000 0.01441 0.01441 2.99510 D27 -1.23136 0.00015 0.00000 0.01439 0.01438 -1.21698 D28 1.26416 0.00075 0.00000 0.00226 0.00226 1.26642 D29 -0.83899 -0.00033 0.00000 -0.00071 -0.00072 -0.83971 D30 -2.89631 0.00030 0.00000 -0.00109 -0.00109 -2.89740 D31 -0.36340 0.00050 0.00000 0.00897 0.00896 -0.35444 D32 1.67449 0.00007 0.00000 0.00666 0.00665 1.68114 D33 -2.48876 -0.00090 0.00000 -0.00016 -0.00015 -2.48892 D34 0.64809 -0.00057 0.00000 0.00512 0.00512 0.65321 D35 -1.37212 -0.00048 0.00000 0.00695 0.00696 -1.36517 D36 2.76962 -0.00052 0.00000 0.00333 0.00333 2.77295 D37 -1.00980 0.00012 0.00000 0.00425 0.00425 -1.00555 D38 -3.03001 0.00021 0.00000 0.00608 0.00608 -3.02393 D39 1.11173 0.00016 0.00000 0.00246 0.00246 1.11419 D40 3.05044 0.00038 0.00000 0.01167 0.01167 3.06210 D41 1.03022 0.00047 0.00000 0.01350 0.01350 1.04373 D42 -1.11122 0.00042 0.00000 0.00988 0.00988 -1.10135 D43 -1.15863 -0.00037 0.00000 0.01962 0.01963 -1.13899 D44 0.63246 -0.00003 0.00000 0.02498 0.02497 0.65743 D45 2.74880 -0.00045 0.00000 0.01820 0.01820 2.76699 D46 -0.11733 -0.00054 0.00000 -0.00925 -0.00925 -0.12658 D47 1.07497 -0.00004 0.00000 -0.00026 -0.00026 1.07471 D48 -3.11472 0.00002 0.00000 0.00047 0.00047 -3.11425 D49 -1.03291 -0.00002 0.00000 0.00067 0.00068 -1.03223 D50 -3.11427 -0.00005 0.00000 -0.00279 -0.00279 -3.11706 D51 -1.02078 0.00000 0.00000 -0.00206 -0.00206 -1.02284 D52 1.06104 -0.00003 0.00000 -0.00186 -0.00186 1.05918 D53 -1.05556 -0.00007 0.00000 -0.00528 -0.00528 -1.06085 D54 1.03793 -0.00001 0.00000 -0.00455 -0.00455 1.03338 D55 3.11974 -0.00005 0.00000 -0.00435 -0.00435 3.11539 D56 0.59783 0.00062 0.00000 0.00544 0.00543 0.60326 D57 -1.32539 -0.00277 0.00000 -0.44998 -0.44998 -1.77538 Item Value Threshold Converged? Maximum Force 0.004322 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.419838 0.001800 NO RMS Displacement 0.063414 0.001200 NO Predicted change in Energy=-8.163476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026603 0.863430 -0.083307 2 1 0 1.899447 1.589838 -0.883708 3 1 0 1.885229 1.366398 0.867607 4 1 0 3.040986 0.467651 -0.127892 5 6 0 1.056248 -0.295482 -0.245787 6 6 0 -0.458735 0.106836 -0.119534 7 1 0 -0.291133 0.028702 1.202113 8 6 0 -1.466889 -0.947975 -0.505740 9 1 0 -1.073642 -1.907127 -0.171166 10 1 0 -1.538785 -0.992989 -1.596908 11 6 0 -2.844865 -0.707743 0.100930 12 1 0 -3.270372 0.235168 -0.238575 13 1 0 -3.527751 -1.507191 -0.183113 14 1 0 -2.786715 -0.687846 1.189685 15 6 0 1.363341 -1.089227 -1.504392 16 1 0 0.765003 -1.995136 -1.566716 17 1 0 1.163613 -0.472777 -2.380651 18 1 0 2.416150 -1.368520 -1.518078 19 8 0 1.142945 -1.204033 0.854753 20 8 0 0.550317 -0.541001 1.924998 21 8 0 -0.894667 1.302588 -0.626033 22 8 0 -0.322410 2.417361 0.060273 23 1 0 -1.056616 2.672267 0.630195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088338 0.000000 3 H 1.084989 1.765568 0.000000 4 H 1.089771 1.770218 1.770462 0.000000 5 C 1.520219 2.161564 2.165341 2.129660 0.000000 6 C 2.598202 2.888647 2.838153 3.518281 1.572569 7 H 2.778665 3.403886 2.576409 3.614500 2.004232 8 C 3.957794 4.232680 4.298733 4.740011 2.619073 9 H 4.158754 4.644970 4.533204 4.750959 2.671966 10 H 4.295261 4.359024 4.833675 5.026507 3.007697 11 C 5.121887 5.362545 5.221460 6.006425 3.938128 12 H 5.336363 5.383155 5.392917 6.316608 4.359046 13 H 6.039922 6.287838 6.217868 6.859399 4.741858 14 H 5.214883 5.607756 5.113778 6.085498 4.121031 15 C 2.504450 2.801794 3.453815 2.670789 1.519350 16 H 3.458835 3.821714 4.298924 3.649059 2.172211 17 H 2.794278 2.652672 3.801904 3.079587 2.144902 18 H 2.681775 3.069412 3.667853 2.386328 2.149295 19 O 2.436229 3.376427 2.675494 2.713425 1.429745 20 O 2.860968 3.774845 2.556998 3.381592 2.242443 21 O 3.003537 2.820636 3.156399 4.053964 2.550389 22 O 2.820139 2.551969 2.574875 3.892198 3.058413 23 H 3.645164 3.493117 3.227401 4.714379 3.746875 6 7 8 9 10 6 C 0.000000 7 H 1.334521 0.000000 8 C 1.509356 2.291956 0.000000 9 H 2.106377 2.499130 1.089291 0.000000 10 H 2.135124 3.230326 1.094461 1.756345 0.000000 11 C 2.530960 2.876890 1.524657 2.156337 2.160988 12 H 2.817081 3.315732 2.173420 3.069136 2.520284 13 H 3.468139 3.841030 2.159621 2.486512 2.493834 14 H 2.786587 2.596445 2.164272 2.504632 3.068476 15 C 2.582317 3.363364 3.004573 2.895745 2.905194 16 H 2.830222 3.588559 2.683944 2.309961 2.512498 17 H 2.842642 3.899227 3.265065 3.456081 2.861438 18 H 3.521018 4.084245 4.034809 3.779275 3.973506 19 O 2.287574 1.922726 2.954275 2.541675 3.639623 20 O 2.370230 1.247062 3.184845 2.982860 4.119765 21 O 1.369817 2.308497 2.325283 3.246722 2.574326 22 O 2.321517 2.647730 3.599402 4.395351 3.981997 23 H 2.738794 2.810960 3.816389 4.649013 4.315851 11 12 13 14 15 11 C 0.000000 12 H 1.088761 0.000000 13 H 1.089097 1.762140 0.000000 14 H 1.090488 1.767996 1.762111 0.000000 15 C 4.520131 4.982731 5.083626 4.964083 0.000000 16 H 4.179662 4.798173 4.536539 4.682035 1.087457 17 H 4.720313 4.974927 5.282811 5.329039 1.089832 18 H 5.544015 6.045286 6.093548 5.904668 1.089311 19 O 4.088665 4.769071 4.794213 3.977544 2.372197 20 O 3.857757 4.458829 4.691300 3.420239 3.566830 21 O 2.893644 2.633151 3.876102 3.292189 3.404540 22 O 4.016305 3.679913 5.073023 4.121976 4.193578 23 H 3.860365 3.405132 4.922992 3.820554 4.955955 16 17 18 19 20 16 H 0.000000 17 H 1.771710 0.000000 18 H 1.766720 1.765003 0.000000 19 O 2.575305 3.317077 2.697858 0.000000 20 O 3.788491 4.349644 4.002611 1.391490 0.000000 21 O 3.809773 3.235293 4.346501 3.553553 3.463316 22 O 4.826975 4.064391 4.931917 3.986598 3.604270 23 H 5.470773 4.887322 5.744836 4.462533 3.818880 21 22 23 21 O 0.000000 22 O 1.428711 0.000000 23 H 1.865572 0.963767 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.029232 0.862404 -0.065434 2 1 0 1.895960 1.598592 -0.855841 3 1 0 1.889739 1.352458 0.892475 4 1 0 3.044979 0.471294 -0.119210 5 6 0 1.062806 -0.298179 -0.239018 6 6 0 -0.453228 0.096411 -0.101489 7 1 0 -0.279951 0.001854 1.218353 8 6 0 -1.458772 -0.957338 -0.497279 9 1 0 -1.060387 -1.919159 -0.176739 10 1 0 -1.534922 -0.988517 -1.588642 11 6 0 -2.835209 -0.730486 0.117975 12 1 0 -3.265810 0.215029 -0.207578 13 1 0 -3.516084 -1.528917 -0.173659 14 1 0 -2.772715 -0.724446 1.206654 15 6 0 1.367913 -1.074340 -1.509022 16 1 0 0.772906 -1.981752 -1.580675 17 1 0 1.162196 -0.447408 -2.376414 18 1 0 2.421751 -1.349221 -1.530548 19 8 0 1.157558 -1.220539 0.849303 20 8 0 0.566671 -0.573785 1.930416 21 8 0 -0.895929 1.296863 -0.590702 22 8 0 -0.325292 2.404943 0.107686 23 1 0 -1.058177 2.649516 0.683802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4857525 1.1552916 0.9581823 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.1374282075 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 623.1214939027 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.51D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts106.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000325 -0.000119 -0.004851 Ang= 0.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 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) = -537.129143303 A.U. after 18 cycles NFock= 18 Conv=0.37D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 -0.000067862 0.000023092 0.000147829 2 1 0.000017544 0.000040870 -0.000067438 3 1 -0.000083211 -0.000021637 -0.000054626 4 1 0.000002122 0.000008229 -0.000064019 5 6 -0.000180778 0.000120755 -0.000067519 6 6 0.000481699 -0.000766099 0.000513855 7 1 -0.000028458 0.000110989 -0.000100248 8 6 0.000073720 0.000021225 -0.000028936 9 1 -0.000020188 -0.000009195 0.000010283 10 1 -0.000004769 -0.000034668 -0.000011167 11 6 0.000045956 -0.000011573 0.000002506 12 1 -0.000037041 0.000014707 -0.000043655 13 1 -0.000019430 0.000030633 0.000003080 14 1 0.000006567 -0.000029938 0.000021173 15 6 0.000023007 -0.000020428 0.000015510 16 1 -0.000043930 0.000008196 -0.000017146 17 1 0.000034797 0.000017115 -0.000001957 18 1 -0.000005382 -0.000034118 0.000006630 19 8 0.000070444 -0.000056422 0.000036980 20 8 -0.000019615 -0.000028868 -0.000102560 21 8 -0.000279512 0.001066975 0.000052661 22 8 0.000105285 -0.000435028 0.000046530 23 1 -0.000070966 -0.000014811 -0.000297767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066975 RMS 0.000200232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000691614 RMS 0.000104561 Search for a saddle point. Step number 4 out of a maximum of 131 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 --- -0.09298 0.00149 0.00190 0.00264 0.00350 Eigenvalues --- 0.00463 0.00558 0.00925 0.01463 0.02733 Eigenvalues --- 0.03042 0.03382 0.03427 0.03767 0.04267 Eigenvalues --- 0.04346 0.04445 0.04514 0.04577 0.04630 Eigenvalues --- 0.05610 0.06523 0.07121 0.07332 0.09202 Eigenvalues --- 0.10428 0.11724 0.12007 0.12063 0.12347 Eigenvalues --- 0.13431 0.13945 0.14265 0.14687 0.15346 Eigenvalues --- 0.15946 0.16240 0.16823 0.18498 0.19905 Eigenvalues --- 0.21496 0.21944 0.24796 0.26024 0.26520 Eigenvalues --- 0.27094 0.28740 0.29434 0.30472 0.31282 Eigenvalues --- 0.32022 0.32849 0.33023 0.33036 0.33179 Eigenvalues --- 0.33372 0.33526 0.33696 0.33748 0.34098 Eigenvalues --- 0.34642 0.43791 0.48550 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 D43 1 -0.72097 0.61514 0.15094 -0.10264 0.07335 R5 A39 D34 D35 D36 1 -0.06967 0.06825 -0.06819 -0.06601 -0.06545 RFO step: Lambda0=1.779991505D-07 Lambda=-4.95313829D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01332837 RMS(Int)= 0.00065385 Iteration 2 RMS(Cart)= 0.00064450 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05666 0.00008 0.00000 0.00035 0.00035 2.05701 R2 2.05033 -0.00005 0.00000 -0.00022 -0.00022 2.05012 R3 2.05937 0.00000 0.00000 -0.00004 -0.00004 2.05933 R4 2.87280 -0.00005 0.00000 -0.00005 -0.00005 2.87275 R5 2.97172 -0.00025 0.00000 -0.00229 -0.00229 2.96943 R6 2.87116 0.00001 0.00000 -0.00004 -0.00004 2.87112 R7 2.70183 0.00002 0.00000 0.00047 0.00047 2.70229 R8 2.52188 -0.00016 0.00000 -0.00056 -0.00056 2.52132 R9 2.85227 0.00000 0.00000 -0.00063 -0.00063 2.85164 R10 2.58858 0.00069 0.00000 0.00301 0.00301 2.59159 R11 2.35660 -0.00002 0.00000 -0.00206 -0.00206 2.35455 R12 2.05846 0.00000 0.00000 0.00011 0.00011 2.05857 R13 2.06823 0.00001 0.00000 0.00006 0.00006 2.06829 R14 2.88118 0.00000 0.00000 -0.00005 -0.00005 2.88114 R15 2.05746 0.00004 0.00000 0.00015 0.00015 2.05761 R16 2.05810 -0.00001 0.00000 -0.00001 -0.00001 2.05809 R17 2.06072 0.00002 0.00000 0.00001 0.00001 2.06073 R18 2.05500 0.00002 0.00000 0.00002 0.00002 2.05502 R19 2.05948 0.00000 0.00000 -0.00004 -0.00004 2.05945 R20 2.05850 0.00000 0.00000 0.00007 0.00007 2.05857 R21 2.62953 -0.00004 0.00000 0.00059 0.00059 2.63013 R22 2.69987 -0.00046 0.00000 -0.00049 -0.00049 2.69938 R23 1.82126 -0.00013 0.00000 -0.00079 -0.00079 1.82046 A1 1.89644 0.00002 0.00000 0.00015 0.00015 1.89659 A2 1.89765 -0.00003 0.00000 -0.00079 -0.00079 1.89686 A3 1.93439 0.00001 0.00000 -0.00021 -0.00021 1.93418 A4 1.90234 0.00007 0.00000 0.00127 0.00127 1.90361 A5 1.94324 -0.00008 0.00000 -0.00086 -0.00086 1.94238 A6 1.88905 0.00002 0.00000 0.00046 0.00046 1.88951 A7 1.99469 -0.00014 0.00000 -0.00148 -0.00148 1.99321 A8 1.93669 0.00006 0.00000 0.00013 0.00013 1.93682 A9 1.94278 0.00004 0.00000 0.00012 0.00012 1.94290 A10 1.97673 0.00006 0.00000 0.00183 0.00183 1.97856 A11 1.73067 0.00004 0.00000 0.00018 0.00018 1.73085 A12 1.86858 -0.00006 0.00000 -0.00078 -0.00078 1.86781 A13 1.51431 0.00007 0.00000 0.00088 0.00087 1.51518 A14 2.03102 0.00002 0.00000 0.00066 0.00066 2.03168 A15 2.09466 -0.00016 0.00000 -0.00224 -0.00224 2.09242 A16 1.87169 -0.00001 0.00000 0.00247 0.00247 1.87416 A17 2.04571 -0.00004 0.00000 -0.00192 -0.00192 2.04380 A18 1.87850 0.00012 0.00000 0.00054 0.00054 1.87904 A19 2.32618 -0.00006 0.00000 -0.00094 -0.00094 2.32523 A20 1.87091 0.00001 0.00000 -0.00039 -0.00039 1.87053 A21 1.90469 0.00002 0.00000 0.00074 0.00074 1.90543 A22 1.97333 -0.00002 0.00000 0.00021 0.00021 1.97354 A23 1.86892 -0.00001 0.00000 -0.00040 -0.00040 1.86851 A24 1.92070 0.00000 0.00000 -0.00016 -0.00016 1.92054 A25 1.92178 -0.00001 0.00000 -0.00004 -0.00004 1.92173 A26 1.94507 0.00000 0.00000 0.00010 0.00010 1.94517 A27 1.92544 0.00003 0.00000 0.00020 0.00020 1.92564 A28 1.93045 -0.00001 0.00000 0.00002 0.00002 1.93047 A29 1.88529 -0.00003 0.00000 -0.00060 -0.00060 1.88469 A30 1.89270 0.00002 0.00000 0.00023 0.00023 1.89293 A31 1.88307 -0.00001 0.00000 0.00003 0.00003 1.88310 A32 1.95139 -0.00001 0.00000 0.00055 0.00055 1.95194 A33 1.91081 0.00000 0.00000 0.00018 0.00018 1.91099 A34 1.91740 0.00002 0.00000 -0.00077 -0.00077 1.91663 A35 1.90106 0.00000 0.00000 0.00017 0.00017 1.90123 A36 1.89386 0.00000 0.00000 -0.00017 -0.00017 1.89369 A37 1.88814 -0.00001 0.00000 0.00003 0.00003 1.88817 A38 1.83736 -0.00008 0.00000 -0.00042 -0.00042 1.83694 A39 1.63003 0.00006 0.00000 0.00146 0.00146 1.63149 A40 1.95630 -0.00026 0.00000 -0.00217 -0.00217 1.95413 A41 1.75717 -0.00030 0.00000 -0.00509 -0.00509 1.75209 D1 -1.12080 -0.00001 0.00000 -0.00192 -0.00192 -1.12272 D2 1.14038 0.00000 0.00000 -0.00053 -0.00053 1.13985 D3 -3.06364 0.00000 0.00000 -0.00135 -0.00135 -3.06499 D4 0.99236 -0.00004 0.00000 -0.00246 -0.00246 0.98990 D5 -3.02965 -0.00002 0.00000 -0.00107 -0.00107 -3.03072 D6 -0.95049 -0.00003 0.00000 -0.00189 -0.00189 -0.95237 D7 3.08288 0.00001 0.00000 -0.00112 -0.00112 3.08177 D8 -0.93913 0.00002 0.00000 0.00027 0.00027 -0.93885 D9 1.14004 0.00002 0.00000 -0.00055 -0.00055 1.13949 D10 -1.44059 0.00002 0.00000 0.00133 0.00133 -1.43927 D11 2.96365 0.00000 0.00000 -0.00195 -0.00195 2.96171 D12 0.64949 -0.00002 0.00000 -0.00099 -0.00099 0.64850 D13 2.60152 0.00000 0.00000 0.00081 0.00081 2.60234 D14 0.72259 -0.00002 0.00000 -0.00246 -0.00246 0.72012 D15 -1.59158 -0.00004 0.00000 -0.00150 -0.00150 -1.59308 D16 0.62706 0.00003 0.00000 0.00095 0.00095 0.62801 D17 -1.25188 0.00001 0.00000 -0.00232 -0.00232 -1.25420 D18 2.71714 -0.00001 0.00000 -0.00136 -0.00136 2.71578 D19 3.00996 0.00008 0.00000 0.01369 0.01369 3.02365 D20 -1.16488 0.00007 0.00000 0.01438 0.01438 -1.15050 D21 0.90622 0.00007 0.00000 0.01406 0.01406 0.92029 D22 -1.00256 -0.00002 0.00000 0.01332 0.01332 -0.98924 D23 1.10578 -0.00002 0.00000 0.01402 0.01402 1.11980 D24 -3.10630 -0.00002 0.00000 0.01370 0.01370 -3.09260 D25 0.88676 0.00002 0.00000 0.01396 0.01396 0.90072 D26 2.99510 0.00002 0.00000 0.01465 0.01465 3.00976 D27 -1.21698 0.00002 0.00000 0.01433 0.01433 -1.20265 D28 1.26642 -0.00008 0.00000 0.00050 0.00050 1.26691 D29 -0.83971 0.00005 0.00000 0.00205 0.00205 -0.83766 D30 -2.89740 -0.00001 0.00000 0.00023 0.00023 -2.89717 D31 -0.35444 -0.00005 0.00000 -0.00398 -0.00398 -0.35842 D32 1.68114 -0.00001 0.00000 -0.00277 -0.00277 1.67837 D33 -2.48892 0.00011 0.00000 -0.00141 -0.00141 -2.49032 D34 0.65321 0.00008 0.00000 0.00493 0.00493 0.65814 D35 -1.36517 0.00007 0.00000 0.00523 0.00523 -1.35994 D36 2.77295 0.00007 0.00000 0.00459 0.00460 2.77754 D37 -1.00555 0.00000 0.00000 0.00237 0.00237 -1.00318 D38 -3.02393 -0.00001 0.00000 0.00267 0.00267 -3.02126 D39 1.11419 -0.00001 0.00000 0.00204 0.00204 1.11622 D40 3.06210 -0.00002 0.00000 0.00282 0.00282 3.06492 D41 1.04373 -0.00003 0.00000 0.00312 0.00312 1.04684 D42 -1.10135 -0.00003 0.00000 0.00248 0.00248 -1.09886 D43 -1.13899 0.00003 0.00000 -0.00131 -0.00132 -1.14031 D44 0.65743 -0.00001 0.00000 -0.00299 -0.00299 0.65444 D45 2.76699 0.00004 0.00000 -0.00062 -0.00062 2.76638 D46 -0.12658 0.00005 0.00000 0.00477 0.00477 -0.12181 D47 1.07471 0.00001 0.00000 0.00211 0.00211 1.07682 D48 -3.11425 0.00000 0.00000 0.00156 0.00156 -3.11269 D49 -1.03223 -0.00001 0.00000 0.00174 0.00174 -1.03050 D50 -3.11706 0.00002 0.00000 0.00165 0.00165 -3.11541 D51 -1.02284 0.00000 0.00000 0.00109 0.00109 -1.02175 D52 1.05918 0.00000 0.00000 0.00127 0.00127 1.06045 D53 -1.06085 0.00000 0.00000 0.00103 0.00103 -1.05981 D54 1.03338 -0.00002 0.00000 0.00048 0.00048 1.03386 D55 3.11539 -0.00002 0.00000 0.00066 0.00066 3.11605 D56 0.60326 -0.00008 0.00000 -0.00330 -0.00330 0.59996 D57 -1.77538 -0.00041 0.00000 -0.09265 -0.09265 -1.86802 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.087578 0.001800 NO RMS Displacement 0.013331 0.001200 NO Predicted change in Energy=-2.494408D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025388 0.861963 -0.081445 2 1 0 1.895807 1.590271 -0.879979 3 1 0 1.883284 1.361840 0.870858 4 1 0 3.040568 0.468644 -0.129085 5 6 0 1.056851 -0.298171 -0.245817 6 6 0 -0.456776 0.102618 -0.113669 7 1 0 -0.285943 0.021524 1.207088 8 6 0 -1.466064 -0.949440 -0.503110 9 1 0 -1.074219 -1.909874 -0.170381 10 1 0 -1.537523 -0.992511 -1.594419 11 6 0 -2.844095 -0.709030 0.103300 12 1 0 -3.269168 0.234399 -0.235564 13 1 0 -3.527578 -1.507540 -0.181933 14 1 0 -2.786363 -0.690390 1.192103 15 6 0 1.363148 -1.087696 -1.507242 16 1 0 0.756731 -1.987570 -1.578486 17 1 0 1.174868 -0.464325 -2.381115 18 1 0 2.413343 -1.377003 -1.515923 19 8 0 1.147622 -1.210683 0.851432 20 8 0 0.555315 -0.552240 1.925090 21 8 0 -0.892202 1.302634 -0.614796 22 8 0 -0.316893 2.411349 0.078197 23 1 0 -1.078799 2.714423 0.583850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088522 0.000000 3 H 1.084874 1.765720 0.000000 4 H 1.089752 1.769850 1.771155 0.000000 5 C 1.520194 2.161532 2.164622 2.129968 0.000000 6 C 2.595916 2.887038 2.833869 3.516479 1.571356 7 H 2.776492 3.402477 2.571973 3.612610 2.004055 8 C 3.955910 4.230170 4.295106 4.739261 2.618292 9 H 4.159152 4.644954 4.531568 4.752948 2.672964 10 H 4.292143 4.355334 4.829335 5.024051 3.005264 11 C 5.119963 5.359132 5.217831 6.005845 3.938029 12 H 5.333845 5.378719 5.389161 6.314980 4.358689 13 H 6.038217 6.284648 6.214429 6.859200 4.741692 14 H 5.213892 5.605145 5.110817 6.086215 4.122104 15 C 2.504521 2.801552 3.453423 2.671189 1.519329 16 H 3.459835 3.819209 4.299646 3.653719 2.172590 17 H 2.787634 2.644717 3.796321 3.069675 2.145001 18 H 2.687229 3.078471 3.671368 2.392309 2.148748 19 O 2.436513 3.376820 2.675715 2.713816 1.429991 20 O 2.861340 3.775670 2.557070 3.382059 2.242527 21 O 2.998497 2.815324 3.148650 4.049461 2.549025 22 O 2.812893 2.547216 2.563311 3.884535 3.055103 23 H 3.675623 3.500684 3.268913 4.745628 3.784847 6 7 8 9 10 6 C 0.000000 7 H 1.334226 0.000000 8 C 1.509024 2.293520 0.000000 9 H 2.105843 2.499820 1.089351 0.000000 10 H 2.135402 3.231588 1.094494 1.756158 0.000000 11 C 2.530838 2.880312 1.524631 2.156245 2.160959 12 H 2.818115 3.320571 2.173531 3.069195 2.519998 13 H 3.468010 3.843906 2.159738 2.486157 2.494131 14 H 2.785835 2.599836 2.164265 2.504983 3.068482 15 C 2.582831 3.364143 3.005301 2.898953 2.903541 16 H 2.826159 3.589297 2.678612 2.311098 2.500799 17 H 2.850438 3.904512 3.276700 3.469200 2.873140 18 H 3.520394 4.081276 4.032170 3.775913 3.970307 19 O 2.286979 1.923522 2.955400 2.543531 3.638653 20 O 2.368481 1.245972 3.184320 2.981534 4.118343 21 O 1.371410 2.308258 2.326721 3.248206 2.577555 22 O 2.320909 2.643221 3.599086 4.394121 3.984199 23 H 2.773981 2.875543 3.841270 4.685404 4.323962 11 12 13 14 15 11 C 0.000000 12 H 1.088841 0.000000 13 H 1.089093 1.761818 0.000000 14 H 1.090491 1.768211 1.762131 0.000000 15 C 4.520855 4.982313 5.084477 4.966161 0.000000 16 H 4.174808 4.790453 4.531676 4.681063 1.087470 17 H 4.731201 4.984080 5.295063 5.339507 1.089813 18 H 5.541546 6.043745 6.090247 5.902693 1.089350 19 O 4.092086 4.772615 4.797235 3.982838 2.371692 20 O 3.859986 4.462498 4.692777 3.423911 3.566540 21 O 2.893500 2.633422 3.876810 3.290118 3.405399 22 O 4.015488 3.681505 5.072854 4.118234 4.192788 23 H 3.881653 3.408764 4.940436 3.857266 4.979144 16 17 18 19 20 16 H 0.000000 17 H 1.771815 0.000000 18 H 1.766655 1.765037 0.000000 19 O 2.580863 3.317703 2.689625 0.000000 20 O 3.791541 4.351433 3.996632 1.391803 0.000000 21 O 3.804356 3.242654 4.349610 3.553516 3.462208 22 O 4.821593 4.067317 4.934270 3.982689 3.599253 23 H 5.491230 4.896373 5.774415 4.520510 3.891059 21 22 23 21 O 0.000000 22 O 1.428450 0.000000 23 H 1.861376 0.963348 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.024875 0.866905 -0.067084 2 1 0 1.888779 1.602007 -0.858275 3 1 0 1.882735 1.356894 0.890339 4 1 0 3.042138 0.479885 -0.121407 5 6 0 1.062494 -0.297151 -0.239673 6 6 0 -0.452999 0.093676 -0.099328 7 1 0 -0.277804 0.001027 1.220096 8 6 0 -1.457413 -0.960408 -0.495830 9 1 0 -1.059110 -1.921694 -0.173389 10 1 0 -1.531849 -0.993524 -1.587287 11 6 0 -2.834995 -0.733674 0.116835 12 1 0 -3.266445 0.210477 -0.211806 13 1 0 -3.514749 -1.533346 -0.173997 14 1 0 -2.774153 -0.725043 1.205594 15 6 0 1.369563 -1.072894 -1.509434 16 1 0 0.768084 -1.975515 -1.587475 17 1 0 1.175147 -0.442344 -2.376788 18 1 0 2.421362 -1.356078 -1.523913 19 8 0 1.161714 -1.219506 0.848579 20 8 0 0.568833 -0.574695 1.930165 21 8 0 -0.896746 1.295880 -0.587753 22 8 0 -0.325729 2.401246 0.114083 23 1 0 -1.087855 2.695130 0.624804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4858120 1.1556758 0.9580310 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.1445378716 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 623.1286372327 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.54D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts106.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 -0.000009 -0.000696 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 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) = -537.129167689 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 0.000008723 0.000003285 -0.000053320 2 1 -0.000009233 -0.000009329 0.000019044 3 1 0.000037408 0.000003655 0.000027770 4 1 -0.000000982 0.000000839 0.000023051 5 6 0.000083588 -0.000064172 0.000035819 6 6 -0.000151084 0.000353004 -0.000216572 7 1 -0.000005868 -0.000064553 0.000012788 8 6 -0.000035864 -0.000006479 -0.000000969 9 1 0.000006608 0.000004649 0.000003838 10 1 0.000004511 0.000005069 0.000002349 11 6 -0.000016745 0.000003819 0.000000896 12 1 0.000012006 -0.000003417 0.000016222 13 1 0.000005068 -0.000010654 -0.000003137 14 1 -0.000002200 0.000010135 -0.000006210 15 6 -0.000010021 0.000001585 -0.000000068 16 1 0.000011241 0.000001419 0.000001789 17 1 -0.000006158 0.000000932 -0.000000996 18 1 0.000002249 0.000004532 0.000001095 19 8 -0.000027929 0.000032448 -0.000013360 20 8 0.000029915 0.000012302 0.000007443 21 8 0.000043957 -0.000409957 0.000082792 22 8 0.000020386 0.000068669 0.000034322 23 1 0.000000423 0.000062217 0.000025413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409957 RMS 0.000077163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315421 RMS 0.000037168 Search for a saddle point. Step number 5 out of a maximum of 131 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 --- -0.09328 0.00153 0.00189 0.00264 0.00352 Eigenvalues --- 0.00416 0.00556 0.00926 0.01465 0.02734 Eigenvalues --- 0.03043 0.03381 0.03427 0.03767 0.04267 Eigenvalues --- 0.04346 0.04445 0.04514 0.04577 0.04630 Eigenvalues --- 0.05609 0.06523 0.07122 0.07332 0.09202 Eigenvalues --- 0.10428 0.11723 0.12006 0.12063 0.12347 Eigenvalues --- 0.13433 0.13944 0.14265 0.14686 0.15346 Eigenvalues --- 0.15946 0.16241 0.16841 0.18483 0.19906 Eigenvalues --- 0.21492 0.21946 0.24798 0.26030 0.26512 Eigenvalues --- 0.27095 0.28763 0.29435 0.30469 0.31298 Eigenvalues --- 0.32028 0.32849 0.33023 0.33035 0.33178 Eigenvalues --- 0.33371 0.33527 0.33699 0.33751 0.34098 Eigenvalues --- 0.34647 0.43800 0.48543 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 D43 1 -0.72047 0.61529 0.15101 -0.10291 0.07350 R5 D34 A39 D35 D36 1 -0.06864 -0.06851 0.06822 -0.06624 -0.06575 RFO step: Lambda0=9.640252083D-09 Lambda=-1.28641008D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168216 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05701 -0.00002 0.00000 -0.00008 -0.00008 2.05693 R2 2.05012 0.00002 0.00000 0.00009 0.00009 2.05020 R3 2.05933 0.00000 0.00000 0.00001 0.00001 2.05934 R4 2.87275 0.00002 0.00000 0.00008 0.00008 2.87283 R5 2.96943 0.00010 0.00000 0.00081 0.00081 2.97025 R6 2.87112 -0.00001 0.00000 -0.00004 -0.00004 2.87108 R7 2.70229 -0.00003 0.00000 -0.00035 -0.00035 2.70195 R8 2.52132 0.00003 0.00000 -0.00022 -0.00022 2.52111 R9 2.85164 0.00001 0.00000 0.00030 0.00030 2.85194 R10 2.59159 -0.00032 0.00000 -0.00132 -0.00132 2.59027 R11 2.35455 0.00001 0.00000 0.00064 0.00064 2.35519 R12 2.05857 0.00000 0.00000 -0.00001 -0.00001 2.05856 R13 2.06829 0.00000 0.00000 -0.00002 -0.00002 2.06827 R14 2.88114 0.00000 0.00000 0.00000 0.00000 2.88113 R15 2.05761 -0.00001 0.00000 -0.00003 -0.00003 2.05758 R16 2.05809 0.00001 0.00000 0.00001 0.00001 2.05810 R17 2.06073 -0.00001 0.00000 -0.00002 -0.00002 2.06071 R18 2.05502 -0.00001 0.00000 -0.00001 -0.00001 2.05501 R19 2.05945 0.00000 0.00000 0.00001 0.00001 2.05946 R20 2.05857 0.00000 0.00000 0.00001 0.00001 2.05858 R21 2.63013 -0.00001 0.00000 -0.00011 -0.00011 2.63002 R22 2.69938 0.00014 0.00000 0.00069 0.00069 2.70007 R23 1.82046 0.00003 0.00000 0.00004 0.00004 1.82050 A1 1.89659 0.00000 0.00000 0.00010 0.00010 1.89670 A2 1.89686 0.00001 0.00000 0.00015 0.00015 1.89701 A3 1.93418 -0.00001 0.00000 0.00011 0.00011 1.93429 A4 1.90361 -0.00003 0.00000 -0.00039 -0.00039 1.90322 A5 1.94238 0.00003 0.00000 0.00008 0.00008 1.94247 A6 1.88951 0.00000 0.00000 -0.00007 -0.00007 1.88945 A7 1.99321 0.00003 0.00000 0.00014 0.00014 1.99335 A8 1.93682 -0.00001 0.00000 -0.00001 -0.00001 1.93680 A9 1.94290 -0.00001 0.00000 -0.00004 -0.00004 1.94286 A10 1.97856 -0.00001 0.00000 -0.00018 -0.00018 1.97839 A11 1.73085 -0.00001 0.00000 -0.00007 -0.00007 1.73078 A12 1.86781 0.00001 0.00000 0.00016 0.00016 1.86797 A13 1.51518 -0.00003 0.00000 -0.00019 -0.00019 1.51499 A14 2.03168 0.00001 0.00000 -0.00032 -0.00032 2.03135 A15 2.09242 0.00004 0.00000 0.00060 0.00060 2.09303 A16 1.87416 0.00000 0.00000 -0.00070 -0.00070 1.87346 A17 2.04380 0.00002 0.00000 0.00075 0.00075 2.04455 A18 1.87904 -0.00003 0.00000 -0.00020 -0.00020 1.87884 A19 2.32523 0.00002 0.00000 0.00014 0.00014 2.32537 A20 1.87053 -0.00001 0.00000 -0.00019 -0.00019 1.87034 A21 1.90543 -0.00001 0.00000 0.00001 0.00001 1.90544 A22 1.97354 0.00001 0.00000 0.00003 0.00003 1.97357 A23 1.86851 0.00000 0.00000 0.00007 0.00007 1.86859 A24 1.92054 0.00000 0.00000 0.00001 0.00001 1.92054 A25 1.92173 0.00000 0.00000 0.00007 0.00007 1.92180 A26 1.94517 0.00000 0.00000 0.00003 0.00003 1.94521 A27 1.92564 -0.00001 0.00000 -0.00009 -0.00009 1.92555 A28 1.93047 0.00001 0.00000 0.00001 0.00001 1.93048 A29 1.88469 0.00001 0.00000 0.00012 0.00012 1.88482 A30 1.89293 -0.00001 0.00000 -0.00014 -0.00014 1.89279 A31 1.88310 0.00001 0.00000 0.00007 0.00007 1.88317 A32 1.95194 0.00001 0.00000 -0.00002 -0.00002 1.95192 A33 1.91099 0.00000 0.00000 -0.00001 -0.00001 1.91098 A34 1.91663 -0.00001 0.00000 0.00003 0.00003 1.91666 A35 1.90123 0.00000 0.00000 0.00001 0.00001 1.90124 A36 1.89369 0.00000 0.00000 -0.00002 -0.00002 1.89367 A37 1.88817 0.00000 0.00000 0.00001 0.00001 1.88818 A38 1.83694 0.00002 0.00000 0.00003 0.00003 1.83697 A39 1.63149 0.00000 0.00000 -0.00027 -0.00027 1.63122 A40 1.95413 0.00008 0.00000 0.00025 0.00025 1.95438 A41 1.75209 0.00010 0.00000 -0.00004 -0.00004 1.75204 D1 -1.12272 0.00001 0.00000 0.00071 0.00071 -1.12201 D2 1.13985 0.00000 0.00000 0.00057 0.00057 1.14042 D3 -3.06499 0.00000 0.00000 0.00074 0.00074 -3.06425 D4 0.98990 0.00002 0.00000 0.00097 0.00097 0.99087 D5 -3.03072 0.00001 0.00000 0.00083 0.00083 -3.02989 D6 -0.95237 0.00001 0.00000 0.00100 0.00100 -0.95137 D7 3.08177 0.00000 0.00000 0.00050 0.00050 3.08227 D8 -0.93885 0.00000 0.00000 0.00036 0.00036 -0.93849 D9 1.13949 -0.00001 0.00000 0.00053 0.00053 1.14003 D10 -1.43927 -0.00001 0.00000 -0.00005 -0.00005 -1.43932 D11 2.96171 0.00001 0.00000 0.00086 0.00086 2.96257 D12 0.64850 0.00001 0.00000 0.00088 0.00088 0.64938 D13 2.60234 0.00000 0.00000 0.00000 0.00000 2.60233 D14 0.72012 0.00001 0.00000 0.00091 0.00091 0.72104 D15 -1.59308 0.00001 0.00000 0.00093 0.00093 -1.59215 D16 0.62801 -0.00001 0.00000 -0.00008 -0.00008 0.62793 D17 -1.25420 0.00000 0.00000 0.00083 0.00083 -1.25337 D18 2.71578 0.00001 0.00000 0.00085 0.00085 2.71663 D19 3.02365 -0.00002 0.00000 -0.00115 -0.00115 3.02250 D20 -1.15050 -0.00001 0.00000 -0.00116 -0.00116 -1.15165 D21 0.92029 -0.00001 0.00000 -0.00113 -0.00113 0.91915 D22 -0.98924 0.00000 0.00000 -0.00111 -0.00111 -0.99036 D23 1.11980 0.00001 0.00000 -0.00113 -0.00113 1.11867 D24 -3.09260 0.00001 0.00000 -0.00110 -0.00110 -3.09370 D25 0.90072 0.00000 0.00000 -0.00119 -0.00119 0.89952 D26 3.00976 0.00000 0.00000 -0.00121 -0.00121 3.00855 D27 -1.20265 0.00000 0.00000 -0.00118 -0.00118 -1.20383 D28 1.26691 0.00002 0.00000 -0.00043 -0.00043 1.26649 D29 -0.83766 -0.00001 0.00000 -0.00053 -0.00053 -0.83819 D30 -2.89717 0.00000 0.00000 -0.00036 -0.00036 -2.89753 D31 -0.35842 0.00002 0.00000 0.00087 0.00087 -0.35755 D32 1.67837 0.00002 0.00000 0.00040 0.00040 1.67877 D33 -2.49032 -0.00002 0.00000 0.00009 0.00009 -2.49023 D34 0.65814 -0.00002 0.00000 -0.00022 -0.00022 0.65792 D35 -1.35994 -0.00002 0.00000 -0.00021 -0.00021 -1.36014 D36 2.77754 -0.00002 0.00000 -0.00033 -0.00033 2.77722 D37 -1.00318 0.00001 0.00000 0.00049 0.00049 -1.00268 D38 -3.02126 0.00001 0.00000 0.00050 0.00050 -3.02075 D39 1.11622 0.00001 0.00000 0.00039 0.00039 1.11661 D40 3.06492 0.00001 0.00000 0.00014 0.00014 3.06506 D41 1.04684 0.00001 0.00000 0.00015 0.00015 1.04699 D42 -1.09886 0.00001 0.00000 0.00004 0.00004 -1.09883 D43 -1.14031 0.00001 0.00000 0.00198 0.00198 -1.13833 D44 0.65444 0.00001 0.00000 0.00265 0.00265 0.65709 D45 2.76638 0.00000 0.00000 0.00209 0.00208 2.76846 D46 -0.12181 -0.00001 0.00000 -0.00107 -0.00107 -0.12288 D47 1.07682 0.00000 0.00000 0.00036 0.00036 1.07719 D48 -3.11269 0.00000 0.00000 0.00048 0.00048 -3.11221 D49 -1.03050 0.00000 0.00000 0.00051 0.00051 -1.02999 D50 -3.11541 -0.00001 0.00000 0.00014 0.00014 -3.11527 D51 -1.02175 0.00000 0.00000 0.00026 0.00026 -1.02148 D52 1.06045 0.00000 0.00000 0.00029 0.00029 1.06074 D53 -1.05981 0.00000 0.00000 0.00028 0.00028 -1.05953 D54 1.03386 0.00000 0.00000 0.00040 0.00040 1.03425 D55 3.11605 0.00000 0.00000 0.00043 0.00043 3.11648 D56 0.59996 0.00003 0.00000 0.00086 0.00086 0.60081 D57 -1.86802 -0.00004 0.00000 -0.00802 -0.00802 -1.87604 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.010711 0.001800 NO RMS Displacement 0.001683 0.001200 NO Predicted change in Energy=-6.383848D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025810 0.861432 -0.080314 2 1 0 1.896175 1.590751 -0.877858 3 1 0 1.884455 1.360138 0.872768 4 1 0 3.040848 0.467818 -0.128627 5 6 0 1.056891 -0.298300 -0.245660 6 6 0 -0.457096 0.102785 -0.113416 7 1 0 -0.286267 0.020566 1.207156 8 6 0 -1.466271 -0.949613 -0.502839 9 1 0 -1.073987 -1.909865 -0.170122 10 1 0 -1.537834 -0.992665 -1.594129 11 6 0 -2.844272 -0.709689 0.103828 12 1 0 -3.269859 0.233462 -0.235108 13 1 0 -3.527366 -1.508668 -0.181045 14 1 0 -2.786294 -0.690651 1.192600 15 6 0 1.362988 -1.086873 -1.507706 16 1 0 0.757109 -1.987087 -1.579123 17 1 0 1.173799 -0.463101 -2.381101 18 1 0 2.413360 -1.375525 -1.517171 19 8 0 1.147218 -1.211467 0.850843 20 8 0 0.555504 -0.553403 1.924984 21 8 0 -0.892966 1.302011 -0.614137 22 8 0 -0.315918 2.411487 0.076946 23 1 0 -1.078725 2.719651 0.578182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088480 0.000000 3 H 1.084921 1.765789 0.000000 4 H 1.089756 1.769916 1.770952 0.000000 5 C 1.520237 2.161617 2.164754 2.129957 0.000000 6 C 2.596433 2.887265 2.834847 3.516972 1.571787 7 H 2.776749 3.402325 2.572607 3.613038 2.004102 8 C 3.956393 4.230855 4.295884 4.739543 2.618530 9 H 4.158954 4.645112 4.531327 4.752574 2.672731 10 H 4.292886 4.356547 4.830458 5.024444 3.005513 11 C 5.120550 5.359811 5.218843 6.006263 3.938332 12 H 5.335019 5.379896 5.391081 6.315955 4.359318 13 H 6.038649 6.285439 6.215174 6.859350 4.741791 14 H 5.213983 5.605097 5.111157 6.086318 4.122208 15 C 2.504531 2.801904 3.453469 2.670981 1.519310 16 H 3.459782 3.819708 4.299604 3.653212 2.172555 17 H 2.788177 2.645728 3.796959 3.070199 2.144979 18 H 2.686769 3.078147 3.670885 2.391591 2.148758 19 O 2.436367 3.376650 2.675285 2.713889 1.429808 20 O 2.860905 3.775012 2.556347 3.381885 2.242356 21 O 2.999722 2.816422 3.150926 4.050493 2.549258 22 O 2.812666 2.545312 2.565211 3.884326 3.054771 23 H 3.677599 3.499214 3.273452 4.747758 3.787822 6 7 8 9 10 6 C 0.000000 7 H 1.334112 0.000000 8 C 1.509181 2.292977 0.000000 9 H 2.105833 2.498792 1.089345 0.000000 10 H 2.135537 3.231139 1.094481 1.756191 0.000000 11 C 2.530992 2.879930 1.524630 2.156243 2.160999 12 H 2.818426 3.320734 2.173540 3.069190 2.519967 13 H 3.468128 3.843226 2.159677 2.485990 2.494254 14 H 2.785746 2.599264 2.164263 2.505093 3.068505 15 C 2.583028 3.364066 3.005546 2.899188 2.903638 16 H 2.826686 3.589242 2.679209 2.311744 2.501173 17 H 2.849989 3.904013 3.276359 3.469020 2.872754 18 H 3.520716 4.081545 4.032593 3.776460 3.970445 19 O 2.287110 1.923472 2.954885 2.542416 3.638030 20 O 2.368759 1.246313 3.184161 2.980721 4.118151 21 O 1.370710 2.308093 2.326129 3.247471 2.577164 22 O 2.320834 2.644760 3.599508 4.394291 3.984196 23 H 2.777178 2.882474 3.844775 4.689606 4.325622 11 12 13 14 15 11 C 0.000000 12 H 1.088823 0.000000 13 H 1.089099 1.761887 0.000000 14 H 1.090481 1.768098 1.762170 0.000000 15 C 4.521100 4.982576 5.084634 4.966405 0.000000 16 H 4.175407 4.791001 4.532134 4.681762 1.087462 17 H 4.730811 4.983631 5.294753 5.339050 1.089818 18 H 5.541992 6.044129 6.090581 5.903245 1.089353 19 O 4.091675 4.772596 4.796338 3.982532 2.371673 20 O 3.859989 4.463021 4.692304 3.423863 3.566508 21 O 2.893096 2.633454 3.876538 3.289330 3.405078 22 O 4.016844 3.683333 5.074206 4.119551 4.191464 23 H 3.886199 3.412279 4.944790 3.863089 4.980212 16 17 18 19 20 16 H 0.000000 17 H 1.771817 0.000000 18 H 1.766639 1.765050 0.000000 19 O 2.580408 3.317562 2.690264 0.000000 20 O 3.791419 4.351185 3.996992 1.391744 0.000000 21 O 3.804223 3.241804 4.349305 3.553320 3.462335 22 O 4.820934 4.065034 4.932709 3.983149 3.600721 23 H 5.493417 4.895010 5.775432 4.525798 3.898392 21 22 23 21 O 0.000000 22 O 1.428817 0.000000 23 H 1.861675 0.963368 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.025682 0.865834 -0.065224 2 1 0 1.889792 1.602764 -0.854689 3 1 0 1.884553 1.353772 0.893449 4 1 0 3.042639 0.478158 -0.120656 5 6 0 1.062423 -0.297246 -0.239867 6 6 0 -0.453262 0.094365 -0.098959 7 1 0 -0.278033 -0.000769 1.220169 8 6 0 -1.458017 -0.959256 -0.496421 9 1 0 -1.059657 -1.920838 -0.174951 10 1 0 -1.532630 -0.991258 -1.587886 11 6 0 -2.835440 -0.733040 0.116791 12 1 0 -3.267031 0.211329 -0.210978 13 1 0 -3.515148 -1.532617 -0.174432 14 1 0 -2.774292 -0.725097 1.205527 15 6 0 1.368896 -1.070918 -1.511011 16 1 0 0.767580 -1.973548 -1.590079 17 1 0 1.173785 -0.439049 -2.377254 18 1 0 2.420748 -1.353857 -1.526601 19 8 0 1.160877 -1.221352 0.846727 20 8 0 0.568918 -0.577733 1.929452 21 8 0 -0.896977 1.296430 -0.585787 22 8 0 -0.323736 2.401665 0.115190 23 1 0 -1.086654 2.700497 0.621878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4857129 1.1556923 0.9578352 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.1303780419 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 623.1144814087 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.55D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts106.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000535 -0.000052 0.000229 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 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) = -537.129168358 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 0.000003768 -0.000003658 -0.000005179 2 1 -0.000000182 -0.000000403 0.000001385 3 1 -0.000001524 0.000000561 0.000000664 4 1 0.000000189 -0.000000921 0.000001907 5 6 -0.000005813 0.000008314 -0.000007738 6 6 0.000011362 -0.000022563 -0.000009185 7 1 0.000001755 0.000000292 0.000011012 8 6 0.000006075 0.000005385 -0.000001153 9 1 0.000000606 0.000000004 -0.000001681 10 1 -0.000000921 -0.000000426 -0.000000506 11 6 -0.000001009 0.000000265 0.000000071 12 1 0.000001196 0.000000552 0.000002990 13 1 0.000000332 -0.000000273 -0.000000641 14 1 -0.000000110 -0.000000077 -0.000000157 15 6 0.000000409 0.000000902 -0.000002335 16 1 -0.000002047 -0.000000834 0.000001143 17 1 -0.000002278 -0.000000638 -0.000000720 18 1 -0.000000259 0.000001959 -0.000002332 19 8 0.000000658 -0.000002282 -0.000001018 20 8 -0.000005776 0.000001586 0.000008720 21 8 0.000006015 0.000049177 0.000026362 22 8 -0.000012691 -0.000034925 -0.000020835 23 1 0.000000248 -0.000001997 -0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049177 RMS 0.000009535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045519 RMS 0.000004935 Search for a saddle point. Step number 6 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09341 0.00117 0.00193 0.00261 0.00352 Eigenvalues --- 0.00382 0.00555 0.00886 0.01497 0.02734 Eigenvalues --- 0.03051 0.03378 0.03427 0.03768 0.04266 Eigenvalues --- 0.04348 0.04445 0.04514 0.04577 0.04629 Eigenvalues --- 0.05617 0.06523 0.07122 0.07332 0.09204 Eigenvalues --- 0.10428 0.11724 0.12006 0.12063 0.12347 Eigenvalues --- 0.13434 0.13944 0.14265 0.14686 0.15349 Eigenvalues --- 0.15946 0.16244 0.16881 0.18480 0.19909 Eigenvalues --- 0.21504 0.21947 0.24803 0.26034 0.26519 Eigenvalues --- 0.27094 0.28771 0.29501 0.30511 0.31305 Eigenvalues --- 0.32031 0.32849 0.33024 0.33035 0.33178 Eigenvalues --- 0.33371 0.33527 0.33700 0.33753 0.34098 Eigenvalues --- 0.34649 0.43795 0.48539 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 D43 1 -0.72011 0.61535 0.15088 -0.10303 0.07457 D34 R5 A39 D35 D36 1 -0.06871 -0.06824 0.06798 -0.06642 -0.06599 RFO step: Lambda0=7.416958991D-10 Lambda=-4.46770323D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046629 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R2 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R3 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R4 2.87283 0.00000 0.00000 -0.00001 -0.00001 2.87282 R5 2.97025 -0.00001 0.00000 -0.00008 -0.00008 2.97017 R6 2.87108 0.00000 0.00000 0.00002 0.00002 2.87110 R7 2.70195 0.00001 0.00000 0.00006 0.00006 2.70201 R8 2.52111 0.00001 0.00000 -0.00001 -0.00001 2.52110 R9 2.85194 -0.00001 0.00000 -0.00003 -0.00003 2.85191 R10 2.59027 0.00001 0.00000 0.00009 0.00009 2.59036 R11 2.35519 0.00000 0.00000 0.00008 0.00008 2.35527 R12 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R13 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R14 2.88113 0.00000 0.00000 0.00000 0.00000 2.88114 R15 2.05758 0.00000 0.00000 0.00000 0.00000 2.05757 R16 2.05810 0.00000 0.00000 0.00000 0.00000 2.05810 R17 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R18 2.05501 0.00000 0.00000 0.00001 0.00001 2.05501 R19 2.05946 0.00000 0.00000 0.00001 0.00001 2.05946 R20 2.05858 0.00000 0.00000 -0.00001 -0.00001 2.05857 R21 2.63002 0.00001 0.00000 0.00005 0.00005 2.63006 R22 2.70007 -0.00005 0.00000 -0.00027 -0.00027 2.69980 R23 1.82050 0.00000 0.00000 -0.00001 -0.00001 1.82049 A1 1.89670 0.00000 0.00000 -0.00001 -0.00001 1.89668 A2 1.89701 0.00000 0.00000 0.00003 0.00003 1.89704 A3 1.93429 0.00000 0.00000 0.00001 0.00001 1.93430 A4 1.90322 0.00000 0.00000 0.00001 0.00001 1.90323 A5 1.94247 0.00000 0.00000 -0.00001 -0.00001 1.94246 A6 1.88945 0.00000 0.00000 -0.00002 -0.00002 1.88942 A7 1.99335 0.00000 0.00000 0.00009 0.00009 1.99344 A8 1.93680 0.00000 0.00000 0.00003 0.00003 1.93683 A9 1.94286 0.00000 0.00000 -0.00004 -0.00004 1.94282 A10 1.97839 0.00000 0.00000 -0.00005 -0.00005 1.97834 A11 1.73078 0.00000 0.00000 -0.00003 -0.00003 1.73074 A12 1.86797 0.00000 0.00000 0.00000 0.00000 1.86797 A13 1.51499 0.00000 0.00000 0.00010 0.00010 1.51508 A14 2.03135 0.00000 0.00000 -0.00004 -0.00004 2.03131 A15 2.09303 0.00000 0.00000 0.00007 0.00007 2.09309 A16 1.87346 0.00000 0.00000 0.00010 0.00010 1.87357 A17 2.04455 0.00000 0.00000 -0.00014 -0.00014 2.04440 A18 1.87884 0.00000 0.00000 -0.00006 -0.00006 1.87878 A19 2.32537 0.00000 0.00000 -0.00006 -0.00006 2.32532 A20 1.87034 0.00000 0.00000 0.00000 0.00000 1.87033 A21 1.90544 0.00000 0.00000 0.00000 0.00000 1.90544 A22 1.97357 0.00000 0.00000 0.00004 0.00004 1.97360 A23 1.86859 0.00000 0.00000 -0.00002 -0.00002 1.86857 A24 1.92054 0.00000 0.00000 -0.00002 -0.00002 1.92052 A25 1.92180 0.00000 0.00000 0.00001 0.00001 1.92181 A26 1.94521 0.00000 0.00000 0.00001 0.00001 1.94522 A27 1.92555 0.00000 0.00000 -0.00001 -0.00001 1.92554 A28 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A29 1.88482 0.00000 0.00000 0.00001 0.00001 1.88483 A30 1.89279 0.00000 0.00000 -0.00002 -0.00002 1.89277 A31 1.88317 0.00000 0.00000 0.00001 0.00001 1.88317 A32 1.95192 0.00000 0.00000 -0.00009 -0.00009 1.95183 A33 1.91098 0.00000 0.00000 0.00001 0.00001 1.91099 A34 1.91666 0.00000 0.00000 0.00007 0.00007 1.91674 A35 1.90124 0.00000 0.00000 -0.00002 -0.00002 1.90122 A36 1.89367 0.00000 0.00000 0.00003 0.00003 1.89370 A37 1.88818 0.00000 0.00000 0.00000 0.00000 1.88818 A38 1.83697 0.00000 0.00000 0.00002 0.00002 1.83699 A39 1.63122 -0.00001 0.00000 -0.00002 -0.00002 1.63120 A40 1.95438 0.00000 0.00000 0.00003 0.00003 1.95441 A41 1.75204 0.00000 0.00000 0.00000 0.00000 1.75205 D1 -1.12201 0.00000 0.00000 -0.00049 -0.00049 -1.12250 D2 1.14042 0.00000 0.00000 -0.00046 -0.00046 1.13995 D3 -3.06425 0.00000 0.00000 -0.00047 -0.00047 -3.06472 D4 0.99087 0.00000 0.00000 -0.00051 -0.00051 0.99036 D5 -3.02989 0.00000 0.00000 -0.00048 -0.00048 -3.03037 D6 -0.95137 0.00000 0.00000 -0.00049 -0.00049 -0.95186 D7 3.08227 0.00000 0.00000 -0.00052 -0.00052 3.08175 D8 -0.93849 0.00000 0.00000 -0.00049 -0.00049 -0.93898 D9 1.14003 0.00000 0.00000 -0.00050 -0.00050 1.13953 D10 -1.43932 0.00000 0.00000 0.00001 0.00001 -1.43932 D11 2.96257 0.00000 0.00000 -0.00016 -0.00016 2.96241 D12 0.64938 0.00000 0.00000 -0.00009 -0.00009 0.64929 D13 2.60233 0.00000 0.00000 -0.00006 -0.00006 2.60227 D14 0.72104 0.00000 0.00000 -0.00022 -0.00022 0.72081 D15 -1.59215 0.00000 0.00000 -0.00016 -0.00016 -1.59231 D16 0.62793 0.00000 0.00000 -0.00003 -0.00003 0.62790 D17 -1.25337 0.00000 0.00000 -0.00019 -0.00019 -1.25356 D18 2.71663 0.00000 0.00000 -0.00012 -0.00012 2.71651 D19 3.02250 0.00000 0.00000 -0.00123 -0.00123 3.02127 D20 -1.15165 0.00000 0.00000 -0.00131 -0.00131 -1.15296 D21 0.91915 0.00000 0.00000 -0.00126 -0.00126 0.91790 D22 -0.99036 0.00000 0.00000 -0.00113 -0.00113 -0.99149 D23 1.11867 0.00000 0.00000 -0.00121 -0.00121 1.11747 D24 -3.09370 0.00000 0.00000 -0.00116 -0.00116 -3.09486 D25 0.89952 0.00000 0.00000 -0.00120 -0.00120 0.89833 D26 3.00855 0.00000 0.00000 -0.00127 -0.00127 3.00728 D27 -1.20383 0.00000 0.00000 -0.00122 -0.00122 -1.20505 D28 1.26649 0.00000 0.00000 0.00006 0.00006 1.26655 D29 -0.83819 0.00000 0.00000 0.00000 0.00000 -0.83819 D30 -2.89753 0.00000 0.00000 0.00006 0.00006 -2.89747 D31 -0.35755 0.00000 0.00000 0.00009 0.00009 -0.35746 D32 1.67877 0.00000 0.00000 0.00008 0.00008 1.67885 D33 -2.49023 0.00000 0.00000 -0.00001 -0.00001 -2.49024 D34 0.65792 0.00000 0.00000 0.00006 0.00006 0.65798 D35 -1.36014 0.00000 0.00000 0.00008 0.00008 -1.36006 D36 2.77722 0.00000 0.00000 0.00005 0.00005 2.77727 D37 -1.00268 0.00000 0.00000 -0.00009 -0.00009 -1.00277 D38 -3.02075 0.00000 0.00000 -0.00007 -0.00007 -3.02082 D39 1.11661 0.00000 0.00000 -0.00010 -0.00010 1.11651 D40 3.06506 0.00000 0.00000 0.00005 0.00005 3.06512 D41 1.04699 0.00000 0.00000 0.00008 0.00008 1.04707 D42 -1.09883 0.00000 0.00000 0.00005 0.00005 -1.09878 D43 -1.13833 0.00000 0.00000 0.00055 0.00055 -1.13778 D44 0.65709 0.00000 0.00000 0.00062 0.00062 0.65771 D45 2.76846 0.00000 0.00000 0.00061 0.00061 2.76907 D46 -0.12288 0.00000 0.00000 -0.00011 -0.00011 -0.12298 D47 1.07719 0.00000 0.00000 -0.00017 -0.00017 1.07702 D48 -3.11221 0.00000 0.00000 -0.00015 -0.00015 -3.11237 D49 -1.02999 0.00000 0.00000 -0.00015 -0.00015 -1.03014 D50 -3.11527 0.00000 0.00000 -0.00016 -0.00016 -3.11544 D51 -1.02148 0.00000 0.00000 -0.00015 -0.00015 -1.02163 D52 1.06074 0.00000 0.00000 -0.00015 -0.00015 1.06059 D53 -1.05953 0.00000 0.00000 -0.00020 -0.00020 -1.05973 D54 1.03425 0.00000 0.00000 -0.00018 -0.00018 1.03407 D55 3.11648 0.00000 0.00000 -0.00018 -0.00018 3.11630 D56 0.60081 0.00000 0.00000 0.00005 0.00005 0.60086 D57 -1.87604 0.00000 0.00000 -0.00110 -0.00110 -1.87715 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002734 0.001800 NO RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-2.196767D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025864 0.861371 -0.080243 2 1 0 1.896575 1.590510 -0.878010 3 1 0 1.884261 1.360344 0.872663 4 1 0 3.040855 0.467589 -0.128118 5 6 0 1.056850 -0.298272 -0.245596 6 6 0 -0.457095 0.102780 -0.113254 7 1 0 -0.286320 0.020518 1.207317 8 6 0 -1.466216 -0.949562 -0.502902 9 1 0 -1.073921 -1.909860 -0.170333 10 1 0 -1.537708 -0.992442 -1.594205 11 6 0 -2.844269 -0.709825 0.103726 12 1 0 -3.269821 0.233443 -0.234922 13 1 0 -3.527337 -1.508711 -0.181474 14 1 0 -2.786380 -0.691142 1.192508 15 6 0 1.362802 -1.086844 -1.507687 16 1 0 0.757669 -1.987620 -1.578399 17 1 0 1.172352 -0.463472 -2.381097 18 1 0 2.413427 -1.374532 -1.517906 19 8 0 1.147208 -1.211485 0.850910 20 8 0 0.555536 -0.553449 1.925125 21 8 0 -0.893085 1.302103 -0.613775 22 8 0 -0.315592 2.411423 0.076892 23 1 0 -1.078352 2.720327 0.577733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088481 0.000000 3 H 1.084922 1.765781 0.000000 4 H 1.089754 1.769934 1.770956 0.000000 5 C 1.520231 2.161616 2.164744 2.129934 0.000000 6 C 2.596466 2.887551 2.834686 3.516953 1.571746 7 H 2.776876 3.402719 2.572654 3.612943 2.004168 8 C 3.956355 4.230962 4.295758 4.739459 2.618444 9 H 4.158907 4.645131 4.531326 4.752413 2.672652 10 H 4.292756 4.356475 4.830208 5.024375 3.005387 11 C 5.120615 5.360126 5.218799 6.006226 3.938291 12 H 5.335026 5.380227 5.390845 6.315922 4.359234 13 H 6.038674 6.285631 6.215149 6.859283 4.741735 14 H 5.214201 5.605627 5.111339 6.086328 4.122246 15 C 2.504554 2.801720 3.453508 2.671205 1.519318 16 H 3.459703 3.819773 4.299509 3.652986 2.172503 17 H 2.788839 2.646245 3.797377 3.071497 2.144994 18 H 2.686325 3.077024 3.670747 2.391356 2.148816 19 O 2.436353 3.376668 2.675448 2.713611 1.429841 20 O 2.860958 3.775249 2.556519 3.381588 2.242422 21 O 2.999861 2.816949 3.150641 4.050699 2.549314 22 O 2.812431 2.545470 2.564639 3.884104 3.054512 23 H 3.677609 3.499410 3.273166 4.747729 3.787994 6 7 8 9 10 6 C 0.000000 7 H 1.334106 0.000000 8 C 1.509164 2.293046 0.000000 9 H 2.105814 2.498918 1.089344 0.000000 10 H 2.135522 3.231189 1.094482 1.756179 0.000000 11 C 2.531010 2.880003 1.524631 2.156229 2.161005 12 H 2.818387 3.320643 2.173547 3.069185 2.520052 13 H 3.468133 3.843367 2.159672 2.486020 2.494186 14 H 2.785839 2.599419 2.164261 2.505019 3.068506 15 C 2.582958 3.364090 3.005292 2.898878 2.903335 16 H 2.827026 3.589254 2.679538 2.311584 2.501876 17 H 2.849360 3.903676 3.275048 3.467746 2.871138 18 H 3.520710 4.081868 4.032675 3.776789 3.970300 19 O 2.287070 1.923502 2.954893 2.542455 3.638040 20 O 2.368764 1.246357 3.184289 2.980927 4.118260 21 O 1.370760 2.308030 2.326105 3.247468 2.577153 22 O 2.320778 2.644834 3.599489 4.394278 3.984023 23 H 2.777584 2.883168 3.845295 4.690229 4.325850 11 12 13 14 15 11 C 0.000000 12 H 1.088821 0.000000 13 H 1.089100 1.761894 0.000000 14 H 1.090480 1.768086 1.762175 0.000000 15 C 4.520867 4.982398 5.084316 4.966220 0.000000 16 H 4.175675 4.791527 4.532332 4.681780 1.087466 17 H 4.729512 4.982435 5.293198 5.337981 1.089821 18 H 5.542102 6.044084 6.090709 5.903504 1.089350 19 O 4.091679 4.772525 4.796408 3.982532 2.371707 20 O 3.860132 4.462998 4.692562 3.424046 3.566565 21 O 2.893058 2.633333 3.876447 3.289415 3.405168 22 O 4.017104 3.683517 5.074398 4.120110 4.191154 23 H 3.887041 3.412848 4.945572 3.864379 4.980237 16 17 18 19 20 16 H 0.000000 17 H 1.771811 0.000000 18 H 1.766656 1.765049 0.000000 19 O 2.579858 3.317533 2.690945 0.000000 20 O 3.791093 4.351104 3.997549 1.391770 0.000000 21 O 3.804965 3.241405 4.349120 3.553339 3.462309 22 O 4.821147 4.064568 4.931976 3.983007 3.600735 23 H 5.494055 4.894581 5.775128 4.526244 3.899059 21 22 23 21 O 0.000000 22 O 1.428675 0.000000 23 H 1.861552 0.963362 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.025835 0.865509 -0.065363 2 1 0 1.890332 1.602279 -0.855045 3 1 0 1.884594 1.353735 0.893147 4 1 0 3.042692 0.477522 -0.120433 5 6 0 1.062311 -0.297353 -0.239935 6 6 0 -0.453268 0.094428 -0.098817 7 1 0 -0.278007 -0.000768 1.220296 8 6 0 -1.458142 -0.959000 -0.496424 9 1 0 -1.059878 -1.920678 -0.175131 10 1 0 -1.532771 -0.990823 -1.587896 11 6 0 -2.835540 -0.732783 0.116848 12 1 0 -3.266992 0.211758 -0.210601 13 1 0 -3.515353 -1.532173 -0.174646 14 1 0 -2.774397 -0.725200 1.205586 15 6 0 1.368439 -1.071070 -1.511145 16 1 0 0.767746 -1.974185 -1.589468 17 1 0 1.172089 -0.439584 -2.377390 18 1 0 2.420499 -1.353178 -1.527557 19 8 0 1.160753 -1.221515 0.846657 20 8 0 0.569004 -0.577842 1.929497 21 8 0 -0.896977 1.296647 -0.585414 22 8 0 -0.323090 2.401657 0.115098 23 1 0 -1.085889 2.701337 0.621455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4856862 1.1557194 0.9578446 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.1326403633 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 623.1167438784 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.55D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts106.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000039 0.000075 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 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) = -537.129168372 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 -0.000001014 0.000000834 -0.000000491 2 1 0.000000632 -0.000000676 0.000000260 3 1 0.000002448 -0.000000823 0.000000075 4 1 -0.000000081 -0.000000402 -0.000000252 5 6 0.000002855 -0.000004116 0.000005013 6 6 -0.000010227 0.000012233 -0.000003696 7 1 0.000001808 -0.000001564 -0.000000492 8 6 -0.000001968 -0.000001336 0.000000986 9 1 -0.000000192 0.000000365 -0.000000432 10 1 -0.000000181 0.000001178 0.000000510 11 6 -0.000000085 0.000000182 0.000000557 12 1 0.000000353 0.000000067 0.000001194 13 1 0.000000008 0.000000438 0.000000189 14 1 0.000000338 -0.000000211 0.000000062 15 6 -0.000000747 0.000000803 -0.000001207 16 1 -0.000001671 0.000001465 -0.000001795 17 1 0.000001095 0.000001141 -0.000000267 18 1 -0.000001105 -0.000000778 -0.000000289 19 8 -0.000000397 0.000004134 0.000001281 20 8 0.000002310 -0.000003346 -0.000007967 21 8 -0.000000549 -0.000031783 -0.000009838 22 8 0.000004106 0.000021195 0.000012247 23 1 0.000002262 0.000001000 0.000004349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031783 RMS 0.000005656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026443 RMS 0.000002985 Search for a saddle point. Step number 7 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09332 0.00132 0.00193 0.00258 0.00350 Eigenvalues --- 0.00411 0.00560 0.00890 0.01509 0.02735 Eigenvalues --- 0.03055 0.03377 0.03427 0.03768 0.04266 Eigenvalues --- 0.04348 0.04445 0.04514 0.04577 0.04629 Eigenvalues --- 0.05618 0.06523 0.07122 0.07332 0.09205 Eigenvalues --- 0.10428 0.11724 0.12006 0.12063 0.12347 Eigenvalues --- 0.13436 0.13944 0.14265 0.14686 0.15348 Eigenvalues --- 0.15946 0.16245 0.16875 0.18486 0.19911 Eigenvalues --- 0.21500 0.21949 0.24807 0.26041 0.26524 Eigenvalues --- 0.27095 0.28783 0.29513 0.30532 0.31314 Eigenvalues --- 0.32035 0.32849 0.33024 0.33035 0.33178 Eigenvalues --- 0.33372 0.33528 0.33701 0.33754 0.34099 Eigenvalues --- 0.34650 0.43781 0.48537 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 D43 1 -0.72023 0.61521 0.15059 -0.10321 0.07442 D34 R5 A39 D35 D36 1 -0.06884 -0.06804 0.06804 -0.06661 -0.06615 RFO step: Lambda0=1.850949949D-13 Lambda=-1.27995941D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022610 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R2 2.05020 0.00000 0.00000 0.00000 0.00000 2.05021 R3 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R4 2.87282 0.00000 0.00000 0.00000 0.00000 2.87282 R5 2.97017 0.00000 0.00000 0.00003 0.00003 2.97020 R6 2.87110 0.00000 0.00000 0.00000 0.00000 2.87109 R7 2.70201 0.00000 0.00000 -0.00002 -0.00002 2.70199 R8 2.52110 0.00000 0.00000 -0.00001 -0.00001 2.52109 R9 2.85191 0.00000 0.00000 0.00001 0.00001 2.85191 R10 2.59036 -0.00001 0.00000 -0.00003 -0.00003 2.59033 R11 2.35527 0.00000 0.00000 -0.00001 -0.00001 2.35527 R12 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R13 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R14 2.88114 0.00000 0.00000 0.00000 0.00000 2.88113 R15 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 R16 2.05810 0.00000 0.00000 0.00000 0.00000 2.05810 R17 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R18 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R19 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R20 2.05857 0.00000 0.00000 0.00000 0.00000 2.05857 R21 2.63006 -0.00001 0.00000 -0.00003 -0.00003 2.63004 R22 2.69980 0.00003 0.00000 0.00008 0.00008 2.69989 R23 1.82049 0.00000 0.00000 0.00001 0.00001 1.82050 A1 1.89668 0.00000 0.00000 0.00000 0.00000 1.89669 A2 1.89704 0.00000 0.00000 -0.00001 -0.00001 1.89704 A3 1.93430 0.00000 0.00000 0.00000 0.00000 1.93430 A4 1.90323 0.00000 0.00000 -0.00001 -0.00001 1.90322 A5 1.94246 0.00000 0.00000 0.00001 0.00001 1.94247 A6 1.88942 0.00000 0.00000 0.00000 0.00000 1.88943 A7 1.99344 0.00000 0.00000 -0.00001 -0.00001 1.99343 A8 1.93683 0.00000 0.00000 -0.00002 -0.00002 1.93681 A9 1.94282 0.00000 0.00000 0.00001 0.00001 1.94283 A10 1.97834 0.00000 0.00000 0.00002 0.00002 1.97835 A11 1.73074 0.00000 0.00000 0.00001 0.00001 1.73075 A12 1.86797 0.00000 0.00000 -0.00001 -0.00001 1.86796 A13 1.51508 0.00000 0.00000 -0.00002 -0.00002 1.51506 A14 2.03131 0.00000 0.00000 0.00001 0.00001 2.03132 A15 2.09309 0.00000 0.00000 -0.00001 -0.00001 2.09308 A16 1.87357 0.00000 0.00000 -0.00003 -0.00003 1.87354 A17 2.04440 0.00000 0.00000 0.00002 0.00002 2.04443 A18 1.87878 0.00000 0.00000 0.00002 0.00002 1.87880 A19 2.32532 0.00000 0.00000 0.00002 0.00002 2.32534 A20 1.87033 0.00000 0.00000 0.00001 0.00001 1.87034 A21 1.90544 0.00000 0.00000 0.00000 0.00000 1.90544 A22 1.97360 0.00000 0.00000 -0.00001 -0.00001 1.97359 A23 1.86857 0.00000 0.00000 0.00001 0.00001 1.86858 A24 1.92052 0.00000 0.00000 0.00000 0.00000 1.92053 A25 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A26 1.94522 0.00000 0.00000 0.00000 0.00000 1.94521 A27 1.92554 0.00000 0.00000 0.00000 0.00000 1.92555 A28 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.89277 0.00000 0.00000 0.00000 0.00000 1.89278 A31 1.88317 0.00000 0.00000 0.00000 0.00000 1.88317 A32 1.95183 0.00000 0.00000 0.00003 0.00003 1.95187 A33 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A34 1.91674 0.00000 0.00000 -0.00003 -0.00003 1.91670 A35 1.90122 0.00000 0.00000 0.00001 0.00001 1.90123 A36 1.89370 0.00000 0.00000 -0.00001 -0.00001 1.89369 A37 1.88818 0.00000 0.00000 0.00000 0.00000 1.88818 A38 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A39 1.63120 0.00000 0.00000 0.00000 0.00000 1.63120 A40 1.95441 0.00001 0.00000 0.00000 0.00000 1.95441 A41 1.75205 0.00001 0.00000 0.00003 0.00003 1.75208 D1 -1.12250 0.00000 0.00000 0.00015 0.00015 -1.12235 D2 1.13995 0.00000 0.00000 0.00015 0.00015 1.14011 D3 -3.06472 0.00000 0.00000 0.00014 0.00014 -3.06458 D4 0.99036 0.00000 0.00000 0.00017 0.00017 0.99053 D5 -3.03037 0.00000 0.00000 0.00016 0.00016 -3.03021 D6 -0.95186 0.00000 0.00000 0.00015 0.00015 -0.95171 D7 3.08175 0.00000 0.00000 0.00016 0.00016 3.08191 D8 -0.93898 0.00000 0.00000 0.00016 0.00016 -0.93882 D9 1.13953 0.00000 0.00000 0.00015 0.00015 1.13967 D10 -1.43932 0.00000 0.00000 -0.00002 -0.00002 -1.43933 D11 2.96241 0.00000 0.00000 0.00002 0.00002 2.96243 D12 0.64929 0.00000 0.00000 -0.00001 -0.00001 0.64928 D13 2.60227 0.00000 0.00000 0.00000 0.00000 2.60227 D14 0.72081 0.00000 0.00000 0.00004 0.00004 0.72085 D15 -1.59231 0.00000 0.00000 0.00000 0.00000 -1.59230 D16 0.62790 0.00000 0.00000 -0.00001 -0.00001 0.62789 D17 -1.25356 0.00000 0.00000 0.00004 0.00004 -1.25352 D18 2.71651 0.00000 0.00000 0.00000 0.00000 2.71651 D19 3.02127 0.00000 0.00000 0.00058 0.00058 3.02185 D20 -1.15296 0.00000 0.00000 0.00061 0.00061 -1.15235 D21 0.91790 0.00000 0.00000 0.00059 0.00059 0.91848 D22 -0.99149 0.00000 0.00000 0.00056 0.00056 -0.99093 D23 1.11747 0.00000 0.00000 0.00059 0.00059 1.11806 D24 -3.09486 0.00000 0.00000 0.00057 0.00057 -3.09429 D25 0.89833 0.00000 0.00000 0.00058 0.00058 0.89890 D26 3.00728 0.00000 0.00000 0.00061 0.00061 3.00789 D27 -1.20505 0.00000 0.00000 0.00059 0.00059 -1.20446 D28 1.26655 0.00000 0.00000 0.00001 0.00001 1.26656 D29 -0.83819 0.00000 0.00000 0.00001 0.00001 -0.83818 D30 -2.89747 0.00000 0.00000 -0.00001 -0.00001 -2.89748 D31 -0.35746 0.00000 0.00000 -0.00001 -0.00001 -0.35747 D32 1.67885 0.00000 0.00000 -0.00001 -0.00001 1.67885 D33 -2.49024 0.00000 0.00000 0.00001 0.00001 -2.49023 D34 0.65798 0.00000 0.00000 -0.00008 -0.00008 0.65791 D35 -1.36006 0.00000 0.00000 -0.00009 -0.00009 -1.36015 D36 2.77727 0.00000 0.00000 -0.00008 -0.00008 2.77720 D37 -1.00277 0.00000 0.00000 -0.00004 -0.00004 -1.00282 D38 -3.02082 0.00000 0.00000 -0.00005 -0.00005 -3.02087 D39 1.11651 0.00000 0.00000 -0.00004 -0.00004 1.11648 D40 3.06512 0.00000 0.00000 -0.00006 -0.00006 3.06506 D41 1.04707 0.00000 0.00000 -0.00007 -0.00007 1.04700 D42 -1.09878 0.00000 0.00000 -0.00006 -0.00006 -1.09884 D43 -1.13778 0.00000 0.00000 -0.00017 -0.00017 -1.13796 D44 0.65771 0.00000 0.00000 -0.00020 -0.00020 0.65751 D45 2.76907 0.00000 0.00000 -0.00020 -0.00020 2.76887 D46 -0.12298 0.00000 0.00000 0.00002 0.00002 -0.12296 D47 1.07702 0.00000 0.00000 -0.00003 -0.00003 1.07699 D48 -3.11237 0.00000 0.00000 -0.00003 -0.00003 -3.11240 D49 -1.03014 0.00000 0.00000 -0.00003 -0.00003 -1.03017 D50 -3.11544 0.00000 0.00000 -0.00002 -0.00002 -3.11546 D51 -1.02163 0.00000 0.00000 -0.00003 -0.00003 -1.02166 D52 1.06059 0.00000 0.00000 -0.00003 -0.00003 1.06057 D53 -1.05973 0.00000 0.00000 -0.00001 -0.00001 -1.05975 D54 1.03407 0.00000 0.00000 -0.00002 -0.00002 1.03405 D55 3.11630 0.00000 0.00000 -0.00002 -0.00002 3.11628 D56 0.60086 0.00000 0.00000 -0.00002 -0.00002 0.60084 D57 -1.87715 0.00000 0.00000 0.00086 0.00086 -1.87629 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001276 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-6.399704D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5202 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5717 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5193 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4298 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3341 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5092 -DE/DX = 0.0 ! ! R10 R(6,21) 1.3708 -DE/DX = 0.0 ! ! R11 R(7,20) 1.2464 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0893 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0945 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5246 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0888 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0891 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0905 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0875 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0898 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3918 -DE/DX = 0.0 ! ! R22 R(21,22) 1.4287 -DE/DX = 0.0 ! ! R23 R(22,23) 0.9634 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6719 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6925 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8272 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0469 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.2947 -DE/DX = 0.0 ! ! A6 A(4,1,5) 108.256 -DE/DX = 0.0 ! ! A7 A(1,5,6) 114.2157 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.9722 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.3152 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.3503 -DE/DX = 0.0 ! ! A11 A(6,5,19) 99.1644 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.0267 -DE/DX = 0.0 ! ! A13 A(5,6,7) 86.8077 -DE/DX = 0.0 ! ! A14 A(5,6,8) 116.3854 -DE/DX = 0.0 ! ! A15 A(5,6,21) 119.9255 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.3475 -DE/DX = 0.0 ! ! A17 A(7,6,21) 117.1358 -DE/DX = 0.0 ! ! A18 A(8,6,21) 107.6462 -DE/DX = 0.0 ! ! A19 A(6,7,20) 133.2309 -DE/DX = 0.0 ! ! A20 A(6,8,9) 107.1621 -DE/DX = 0.0 ! ! A21 A(6,8,10) 109.1738 -DE/DX = 0.0 ! ! A22 A(6,8,11) 113.0792 -DE/DX = 0.0 ! ! A23 A(9,8,10) 107.0611 -DE/DX = 0.0 ! ! A24 A(9,8,11) 110.0379 -DE/DX = 0.0 ! ! A25 A(10,8,11) 110.1116 -DE/DX = 0.0 ! ! A26 A(8,11,12) 111.4527 -DE/DX = 0.0 ! ! A27 A(8,11,13) 110.3255 -DE/DX = 0.0 ! ! A28 A(8,11,14) 110.6083 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.9927 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.4479 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.8979 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.8319 -DE/DX = 0.0 ! ! A33 A(5,15,17) 109.4915 -DE/DX = 0.0 ! ! A34 A(5,15,18) 109.8208 -DE/DX = 0.0 ! ! A35 A(16,15,17) 108.9318 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.5007 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.1848 -DE/DX = 0.0 ! ! A38 A(5,19,20) 105.2518 -DE/DX = 0.0 ! ! A39 A(7,20,19) 93.4608 -DE/DX = 0.0 ! ! A40 A(6,21,22) 111.9792 -DE/DX = 0.0 ! ! A41 A(21,22,23) 100.3849 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -64.3145 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 65.3146 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -175.5956 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 56.7434 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -173.6274 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -54.5376 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 176.5712 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -53.7997 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 65.2901 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -82.4667 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 169.7337 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 37.2016 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 149.0991 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 41.2995 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -91.2326 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 35.976 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -71.8236 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 155.6443 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 173.1059 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -66.0598 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 52.5915 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -56.8081 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 64.0262 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -177.3225 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 51.4702 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 172.3045 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -69.0442 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 72.5678 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -48.0248 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -166.0127 -DE/DX = 0.0 ! ! D31 D(5,6,7,20) -20.481 -DE/DX = 0.0 ! ! D32 D(8,6,7,20) 96.1913 -DE/DX = 0.0 ! ! D33 D(21,6,7,20) -142.6801 -DE/DX = 0.0 ! ! D34 D(5,6,8,9) 37.6996 -DE/DX = 0.0 ! ! D35 D(5,6,8,10) -77.9257 -DE/DX = 0.0 ! ! D36 D(5,6,8,11) 159.1259 -DE/DX = 0.0 ! ! D37 D(7,6,8,9) -57.4548 -DE/DX = 0.0 ! ! D38 D(7,6,8,10) -173.0801 -DE/DX = 0.0 ! ! D39 D(7,6,8,11) 63.9715 -DE/DX = 0.0 ! ! D40 D(21,6,8,9) 175.6182 -DE/DX = 0.0 ! ! D41 D(21,6,8,10) 59.9928 -DE/DX = 0.0 ! ! D42 D(21,6,8,11) -62.9555 -DE/DX = 0.0 ! ! D43 D(5,6,21,22) -65.1902 -DE/DX = 0.0 ! ! D44 D(7,6,21,22) 37.684 -DE/DX = 0.0 ! ! D45 D(8,6,21,22) 158.6562 -DE/DX = 0.0 ! ! D46 D(6,7,20,19) -7.0464 -DE/DX = 0.0 ! ! D47 D(6,8,11,12) 61.7086 -DE/DX = 0.0 ! ! D48 D(6,8,11,13) -178.3254 -DE/DX = 0.0 ! ! D49 D(6,8,11,14) -59.0226 -DE/DX = 0.0 ! ! D50 D(9,8,11,12) -178.5013 -DE/DX = 0.0 ! ! D51 D(9,8,11,13) -58.5353 -DE/DX = 0.0 ! ! D52 D(9,8,11,14) 60.7675 -DE/DX = 0.0 ! ! D53 D(10,8,11,12) -60.7181 -DE/DX = 0.0 ! ! D54 D(10,8,11,13) 59.2479 -DE/DX = 0.0 ! ! D55 D(10,8,11,14) 178.5507 -DE/DX = 0.0 ! ! D56 D(5,19,20,7) 34.4267 -DE/DX = 0.0 ! ! D57 D(6,21,22,23) -107.5527 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025864 0.861371 -0.080243 2 1 0 1.896575 1.590510 -0.878010 3 1 0 1.884261 1.360344 0.872663 4 1 0 3.040855 0.467589 -0.128118 5 6 0 1.056850 -0.298272 -0.245596 6 6 0 -0.457095 0.102780 -0.113254 7 1 0 -0.286320 0.020518 1.207317 8 6 0 -1.466216 -0.949562 -0.502902 9 1 0 -1.073921 -1.909860 -0.170333 10 1 0 -1.537708 -0.992442 -1.594205 11 6 0 -2.844269 -0.709825 0.103726 12 1 0 -3.269821 0.233443 -0.234922 13 1 0 -3.527337 -1.508711 -0.181474 14 1 0 -2.786380 -0.691142 1.192508 15 6 0 1.362802 -1.086844 -1.507687 16 1 0 0.757669 -1.987620 -1.578399 17 1 0 1.172352 -0.463472 -2.381097 18 1 0 2.413427 -1.374532 -1.517906 19 8 0 1.147208 -1.211485 0.850910 20 8 0 0.555536 -0.553449 1.925125 21 8 0 -0.893085 1.302103 -0.613775 22 8 0 -0.315592 2.411423 0.076892 23 1 0 -1.078352 2.720327 0.577733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088481 0.000000 3 H 1.084922 1.765781 0.000000 4 H 1.089754 1.769934 1.770956 0.000000 5 C 1.520231 2.161616 2.164744 2.129934 0.000000 6 C 2.596466 2.887551 2.834686 3.516953 1.571746 7 H 2.776876 3.402719 2.572654 3.612943 2.004168 8 C 3.956355 4.230962 4.295758 4.739459 2.618444 9 H 4.158907 4.645131 4.531326 4.752413 2.672652 10 H 4.292756 4.356475 4.830208 5.024375 3.005387 11 C 5.120615 5.360126 5.218799 6.006226 3.938291 12 H 5.335026 5.380227 5.390845 6.315922 4.359234 13 H 6.038674 6.285631 6.215149 6.859283 4.741735 14 H 5.214201 5.605627 5.111339 6.086328 4.122246 15 C 2.504554 2.801720 3.453508 2.671205 1.519318 16 H 3.459703 3.819773 4.299509 3.652986 2.172503 17 H 2.788839 2.646245 3.797377 3.071497 2.144994 18 H 2.686325 3.077024 3.670747 2.391356 2.148816 19 O 2.436353 3.376668 2.675448 2.713611 1.429841 20 O 2.860958 3.775249 2.556519 3.381588 2.242422 21 O 2.999861 2.816949 3.150641 4.050699 2.549314 22 O 2.812431 2.545470 2.564639 3.884104 3.054512 23 H 3.677609 3.499410 3.273166 4.747729 3.787994 6 7 8 9 10 6 C 0.000000 7 H 1.334106 0.000000 8 C 1.509164 2.293046 0.000000 9 H 2.105814 2.498918 1.089344 0.000000 10 H 2.135522 3.231189 1.094482 1.756179 0.000000 11 C 2.531010 2.880003 1.524631 2.156229 2.161005 12 H 2.818387 3.320643 2.173547 3.069185 2.520052 13 H 3.468133 3.843367 2.159672 2.486020 2.494186 14 H 2.785839 2.599419 2.164261 2.505019 3.068506 15 C 2.582958 3.364090 3.005292 2.898878 2.903335 16 H 2.827026 3.589254 2.679538 2.311584 2.501876 17 H 2.849360 3.903676 3.275048 3.467746 2.871138 18 H 3.520710 4.081868 4.032675 3.776789 3.970300 19 O 2.287070 1.923502 2.954893 2.542455 3.638040 20 O 2.368764 1.246357 3.184289 2.980927 4.118260 21 O 1.370760 2.308030 2.326105 3.247468 2.577153 22 O 2.320778 2.644834 3.599489 4.394278 3.984023 23 H 2.777584 2.883168 3.845295 4.690229 4.325850 11 12 13 14 15 11 C 0.000000 12 H 1.088821 0.000000 13 H 1.089100 1.761894 0.000000 14 H 1.090480 1.768086 1.762175 0.000000 15 C 4.520867 4.982398 5.084316 4.966220 0.000000 16 H 4.175675 4.791527 4.532332 4.681780 1.087466 17 H 4.729512 4.982435 5.293198 5.337981 1.089821 18 H 5.542102 6.044084 6.090709 5.903504 1.089350 19 O 4.091679 4.772525 4.796408 3.982532 2.371707 20 O 3.860132 4.462998 4.692562 3.424046 3.566565 21 O 2.893058 2.633333 3.876447 3.289415 3.405168 22 O 4.017104 3.683517 5.074398 4.120110 4.191154 23 H 3.887041 3.412848 4.945572 3.864379 4.980237 16 17 18 19 20 16 H 0.000000 17 H 1.771811 0.000000 18 H 1.766656 1.765049 0.000000 19 O 2.579858 3.317533 2.690945 0.000000 20 O 3.791093 4.351104 3.997549 1.391770 0.000000 21 O 3.804965 3.241405 4.349120 3.553339 3.462309 22 O 4.821147 4.064568 4.931976 3.983007 3.600735 23 H 5.494055 4.894581 5.775128 4.526244 3.899059 21 22 23 21 O 0.000000 22 O 1.428675 0.000000 23 H 1.861552 0.963362 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.025835 0.865509 -0.065363 2 1 0 1.890332 1.602279 -0.855045 3 1 0 1.884594 1.353735 0.893147 4 1 0 3.042692 0.477522 -0.120433 5 6 0 1.062311 -0.297353 -0.239935 6 6 0 -0.453268 0.094428 -0.098817 7 1 0 -0.278007 -0.000768 1.220296 8 6 0 -1.458142 -0.959000 -0.496424 9 1 0 -1.059878 -1.920678 -0.175131 10 1 0 -1.532771 -0.990823 -1.587896 11 6 0 -2.835540 -0.732783 0.116848 12 1 0 -3.266992 0.211758 -0.210601 13 1 0 -3.515353 -1.532173 -0.174646 14 1 0 -2.774397 -0.725200 1.205586 15 6 0 1.368439 -1.071070 -1.511145 16 1 0 0.767746 -1.974185 -1.589468 17 1 0 1.172089 -0.439584 -2.377390 18 1 0 2.420499 -1.353178 -1.527557 19 8 0 1.160753 -1.221515 0.846657 20 8 0 0.569004 -0.577842 1.929497 21 8 0 -0.896977 1.296647 -0.585414 22 8 0 -0.323090 2.401657 0.115098 23 1 0 -1.085889 2.701337 0.621455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4856862 1.1557194 0.9578446 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.35276 -19.33272 -19.31567 -19.30266 -10.37117 Alpha occ. eigenvalues -- -10.36500 -10.30166 -10.28743 -10.28399 -10.27273 Alpha occ. eigenvalues -- -1.27079 -1.24530 -1.05999 -0.98740 -0.90005 Alpha occ. eigenvalues -- -0.87060 -0.79984 -0.79305 -0.72028 -0.68602 Alpha occ. eigenvalues -- -0.63731 -0.62377 -0.58846 -0.56978 -0.56182 Alpha occ. eigenvalues -- -0.54894 -0.53385 -0.52749 -0.49716 -0.48433 Alpha occ. eigenvalues -- -0.48049 -0.46289 -0.46237 -0.45597 -0.45213 Alpha occ. eigenvalues -- -0.44298 -0.41919 -0.40517 -0.40111 -0.33618 Alpha occ. eigenvalues -- -0.30754 Alpha virt. eigenvalues -- 0.02687 0.03139 0.03507 0.04435 0.04872 Alpha virt. eigenvalues -- 0.05245 0.05716 0.06002 0.06593 0.07435 Alpha virt. eigenvalues -- 0.07805 0.07995 0.08565 0.08844 0.09573 Alpha virt. eigenvalues -- 0.10092 0.11060 0.11171 0.11953 0.12470 Alpha virt. eigenvalues -- 0.12938 0.13145 0.13500 0.13702 0.14088 Alpha virt. eigenvalues -- 0.14446 0.14595 0.15353 0.15490 0.16183 Alpha virt. eigenvalues -- 0.16644 0.17139 0.17834 0.18073 0.18389 Alpha virt. eigenvalues -- 0.18832 0.19252 0.19941 0.20527 0.20871 Alpha virt. eigenvalues -- 0.21385 0.21955 0.22269 0.22916 0.23131 Alpha virt. eigenvalues -- 0.23918 0.23994 0.24235 0.25043 0.25421 Alpha virt. eigenvalues -- 0.25734 0.26614 0.27108 0.27428 0.27657 Alpha virt. eigenvalues -- 0.28039 0.28132 0.29000 0.29603 0.29609 Alpha virt. eigenvalues -- 0.30634 0.31145 0.31742 0.32225 0.32857 Alpha virt. eigenvalues -- 0.33031 0.33975 0.34177 0.34484 0.34633 Alpha virt. eigenvalues -- 0.35277 0.35421 0.35814 0.36124 0.36962 Alpha virt. eigenvalues -- 0.37482 0.37702 0.38257 0.38552 0.38890 Alpha virt. eigenvalues -- 0.38997 0.39424 0.39989 0.40340 0.40851 Alpha virt. eigenvalues -- 0.41395 0.41696 0.41938 0.42204 0.43221 Alpha virt. eigenvalues -- 0.43671 0.43857 0.44408 0.44692 0.45030 Alpha virt. eigenvalues -- 0.45823 0.45933 0.46251 0.46669 0.46966 Alpha virt. eigenvalues -- 0.47133 0.47923 0.48219 0.49062 0.49515 Alpha virt. eigenvalues -- 0.49678 0.50264 0.50514 0.50954 0.51395 Alpha virt. eigenvalues -- 0.52131 0.52533 0.53145 0.53456 0.54029 Alpha virt. eigenvalues -- 0.54663 0.54799 0.55664 0.56118 0.56459 Alpha virt. eigenvalues -- 0.56826 0.57049 0.57640 0.58538 0.58676 Alpha virt. eigenvalues -- 0.59575 0.60013 0.60581 0.61259 0.61689 Alpha virt. eigenvalues -- 0.62276 0.62638 0.63335 0.64045 0.64529 Alpha virt. eigenvalues -- 0.65002 0.65821 0.66835 0.67383 0.68475 Alpha virt. eigenvalues -- 0.68596 0.69373 0.70043 0.71171 0.71396 Alpha virt. eigenvalues -- 0.72303 0.72844 0.73537 0.74231 0.75112 Alpha virt. eigenvalues -- 0.75522 0.76526 0.76776 0.77790 0.78225 Alpha virt. eigenvalues -- 0.78845 0.79754 0.80017 0.80590 0.81141 Alpha virt. eigenvalues -- 0.82003 0.82260 0.82970 0.83434 0.83927 Alpha virt. eigenvalues -- 0.84354 0.84970 0.85446 0.86144 0.86782 Alpha virt. eigenvalues -- 0.87309 0.87684 0.88274 0.88689 0.89252 Alpha virt. eigenvalues -- 0.89616 0.90382 0.90654 0.91938 0.92426 Alpha virt. eigenvalues -- 0.92585 0.92713 0.93751 0.94097 0.94356 Alpha virt. eigenvalues -- 0.94908 0.95904 0.96433 0.96813 0.97472 Alpha virt. eigenvalues -- 0.98282 0.98477 0.99260 0.99453 1.00154 Alpha virt. eigenvalues -- 1.00622 1.01358 1.02274 1.02898 1.03226 Alpha virt. eigenvalues -- 1.03777 1.04167 1.05207 1.05510 1.06308 Alpha virt. eigenvalues -- 1.06933 1.07368 1.08188 1.08672 1.08998 Alpha virt. eigenvalues -- 1.09344 1.10105 1.11073 1.11404 1.12364 Alpha virt. eigenvalues -- 1.12757 1.13017 1.13618 1.14879 1.15454 Alpha virt. eigenvalues -- 1.16045 1.16460 1.16648 1.17702 1.18563 Alpha virt. eigenvalues -- 1.19071 1.19473 1.20338 1.20994 1.21646 Alpha virt. eigenvalues -- 1.22489 1.22742 1.24012 1.25107 1.25891 Alpha virt. eigenvalues -- 1.26654 1.27349 1.27618 1.28776 1.29025 Alpha virt. eigenvalues -- 1.29533 1.30027 1.30576 1.31169 1.32078 Alpha virt. eigenvalues -- 1.32468 1.33271 1.33642 1.34418 1.35456 Alpha virt. eigenvalues -- 1.35702 1.37433 1.38021 1.38998 1.39498 Alpha virt. eigenvalues -- 1.39848 1.40730 1.41214 1.42094 1.43387 Alpha virt. eigenvalues -- 1.44258 1.44677 1.45386 1.46168 1.46888 Alpha virt. eigenvalues -- 1.47214 1.47697 1.48308 1.49315 1.50016 Alpha virt. eigenvalues -- 1.50962 1.51463 1.52961 1.53110 1.53680 Alpha virt. eigenvalues -- 1.53988 1.54791 1.55706 1.56188 1.56659 Alpha virt. eigenvalues -- 1.57693 1.58081 1.58351 1.58893 1.59414 Alpha virt. eigenvalues -- 1.60007 1.60694 1.61035 1.61979 1.62328 Alpha virt. eigenvalues -- 1.62647 1.63431 1.64422 1.64785 1.65412 Alpha virt. eigenvalues -- 1.66422 1.67023 1.67543 1.67989 1.68981 Alpha virt. eigenvalues -- 1.69153 1.69963 1.70308 1.71277 1.72082 Alpha virt. eigenvalues -- 1.72826 1.73127 1.73911 1.74078 1.74966 Alpha virt. eigenvalues -- 1.76030 1.76923 1.77343 1.77754 1.78562 Alpha virt. eigenvalues -- 1.79183 1.80980 1.81320 1.82409 1.82675 Alpha virt. eigenvalues -- 1.83814 1.84242 1.84676 1.85024 1.86162 Alpha virt. eigenvalues -- 1.86505 1.87468 1.89733 1.89891 1.90266 Alpha virt. eigenvalues -- 1.90689 1.92370 1.92462 1.93493 1.94550 Alpha virt. eigenvalues -- 1.95975 1.96713 1.97418 1.97838 1.99043 Alpha virt. eigenvalues -- 1.99763 2.00454 2.02081 2.02427 2.02592 Alpha virt. eigenvalues -- 2.04587 2.05398 2.06315 2.07237 2.07902 Alpha virt. eigenvalues -- 2.09740 2.09836 2.11211 2.12273 2.12932 Alpha virt. eigenvalues -- 2.14362 2.15125 2.15610 2.15987 2.16296 Alpha virt. eigenvalues -- 2.17636 2.18293 2.18740 2.20630 2.21493 Alpha virt. eigenvalues -- 2.22172 2.22404 2.24200 2.25254 2.25307 Alpha virt. eigenvalues -- 2.26600 2.27593 2.27765 2.29780 2.30461 Alpha virt. eigenvalues -- 2.31818 2.32612 2.33772 2.35107 2.35759 Alpha virt. eigenvalues -- 2.36220 2.38007 2.38820 2.40057 2.41031 Alpha virt. eigenvalues -- 2.42270 2.44459 2.45489 2.46414 2.47782 Alpha virt. eigenvalues -- 2.48062 2.48840 2.50689 2.51603 2.53821 Alpha virt. eigenvalues -- 2.53979 2.55615 2.57830 2.58880 2.60726 Alpha virt. eigenvalues -- 2.62382 2.63595 2.64829 2.67585 2.68093 Alpha virt. eigenvalues -- 2.69352 2.70371 2.71600 2.73634 2.74707 Alpha virt. eigenvalues -- 2.77306 2.79740 2.80399 2.83969 2.85288 Alpha virt. eigenvalues -- 2.85887 2.86610 2.87401 2.89025 2.92573 Alpha virt. eigenvalues -- 2.94043 2.95109 2.95882 2.98318 3.02395 Alpha virt. eigenvalues -- 3.03074 3.04793 3.06034 3.06826 3.07520 Alpha virt. eigenvalues -- 3.11557 3.12495 3.14265 3.17059 3.19446 Alpha virt. eigenvalues -- 3.20540 3.22747 3.23619 3.24314 3.27142 Alpha virt. eigenvalues -- 3.28452 3.29797 3.30041 3.33070 3.33302 Alpha virt. eigenvalues -- 3.34715 3.36034 3.36737 3.38930 3.40072 Alpha virt. eigenvalues -- 3.40624 3.41512 3.43086 3.43596 3.44079 Alpha virt. eigenvalues -- 3.45016 3.46086 3.47572 3.48326 3.49337 Alpha virt. eigenvalues -- 3.50750 3.51057 3.52503 3.53196 3.54600 Alpha virt. eigenvalues -- 3.56198 3.57330 3.58843 3.59677 3.60369 Alpha virt. eigenvalues -- 3.61069 3.61990 3.62840 3.63998 3.65316 Alpha virt. eigenvalues -- 3.66801 3.68365 3.68974 3.70241 3.71072 Alpha virt. eigenvalues -- 3.72248 3.72978 3.74140 3.74483 3.74912 Alpha virt. eigenvalues -- 3.76363 3.76848 3.77816 3.78182 3.79612 Alpha virt. eigenvalues -- 3.81717 3.82256 3.83360 3.84383 3.86501 Alpha virt. eigenvalues -- 3.87433 3.88449 3.90011 3.90733 3.92628 Alpha virt. eigenvalues -- 3.94006 3.95318 3.96330 3.96935 3.98075 Alpha virt. eigenvalues -- 3.99782 4.00587 4.02010 4.02621 4.03160 Alpha virt. eigenvalues -- 4.04130 4.05063 4.05362 4.07200 4.08404 Alpha virt. eigenvalues -- 4.09034 4.10750 4.12630 4.13574 4.14036 Alpha virt. eigenvalues -- 4.15836 4.16527 4.17885 4.18696 4.19821 Alpha virt. eigenvalues -- 4.21128 4.22193 4.23299 4.24974 4.26240 Alpha virt. eigenvalues -- 4.27588 4.29420 4.30730 4.31329 4.33478 Alpha virt. eigenvalues -- 4.34265 4.35698 4.37035 4.37936 4.38993 Alpha virt. eigenvalues -- 4.41369 4.41865 4.43721 4.44622 4.44960 Alpha virt. eigenvalues -- 4.45753 4.48398 4.49909 4.50734 4.52888 Alpha virt. eigenvalues -- 4.54380 4.54871 4.56417 4.58417 4.60278 Alpha virt. eigenvalues -- 4.60694 4.61093 4.61445 4.62001 4.62354 Alpha virt. eigenvalues -- 4.64672 4.66151 4.68096 4.68829 4.70063 Alpha virt. eigenvalues -- 4.70677 4.71494 4.73499 4.74825 4.75802 Alpha virt. eigenvalues -- 4.78094 4.80014 4.80680 4.82289 4.85395 Alpha virt. eigenvalues -- 4.86974 4.88157 4.89182 4.89798 4.92508 Alpha virt. eigenvalues -- 4.92656 4.93352 4.95873 4.96916 4.98134 Alpha virt. eigenvalues -- 4.99221 5.00217 5.02765 5.03736 5.05633 Alpha virt. eigenvalues -- 5.08143 5.09310 5.09807 5.11433 5.13503 Alpha virt. eigenvalues -- 5.14413 5.15089 5.16061 5.17548 5.18380 Alpha virt. eigenvalues -- 5.20992 5.21184 5.22560 5.23481 5.25046 Alpha virt. eigenvalues -- 5.27913 5.28889 5.28981 5.29849 5.32308 Alpha virt. eigenvalues -- 5.34586 5.34701 5.38624 5.39761 5.40253 Alpha virt. eigenvalues -- 5.43509 5.44116 5.46087 5.47404 5.48345 Alpha virt. eigenvalues -- 5.50570 5.51609 5.52701 5.56294 5.57987 Alpha virt. eigenvalues -- 5.60999 5.62003 5.64710 5.65801 5.69422 Alpha virt. eigenvalues -- 5.72915 5.75744 5.79532 5.81778 5.85961 Alpha virt. eigenvalues -- 5.88188 5.89997 5.91139 5.93788 5.96053 Alpha virt. eigenvalues -- 5.97807 5.98704 6.00418 6.02999 6.05117 Alpha virt. eigenvalues -- 6.07445 6.08571 6.10946 6.13853 6.16358 Alpha virt. eigenvalues -- 6.18718 6.22667 6.29479 6.31311 6.33652 Alpha virt. eigenvalues -- 6.34546 6.40205 6.45348 6.49640 6.52439 Alpha virt. eigenvalues -- 6.55228 6.57271 6.58902 6.59623 6.63575 Alpha virt. eigenvalues -- 6.65044 6.67174 6.67731 6.71301 6.71629 Alpha virt. eigenvalues -- 6.74488 6.77270 6.78716 6.79229 6.81943 Alpha virt. eigenvalues -- 6.84035 6.85592 6.91517 6.92861 6.98827 Alpha virt. eigenvalues -- 6.99672 7.00333 7.03360 7.05016 7.06438 Alpha virt. eigenvalues -- 7.09447 7.11162 7.13778 7.15181 7.20093 Alpha virt. eigenvalues -- 7.22963 7.24270 7.27489 7.34485 7.37811 Alpha virt. eigenvalues -- 7.41235 7.53436 7.56476 7.61867 7.68448 Alpha virt. eigenvalues -- 7.71653 7.76183 7.87166 7.98472 8.04568 Alpha virt. eigenvalues -- 8.26068 8.42093 8.48029 14.44586 15.30329 Alpha virt. eigenvalues -- 15.92848 16.29321 17.40021 17.73587 18.03747 Alpha virt. eigenvalues -- 18.34439 19.09994 19.81348 Beta occ. eigenvalues -- -19.35033 -19.33235 -19.31402 -19.29170 -10.36476 Beta occ. eigenvalues -- -10.36460 -10.30195 -10.28729 -10.28381 -10.27275 Beta occ. eigenvalues -- -1.26605 -1.23292 -1.05482 -0.97021 -0.89390 Beta occ. eigenvalues -- -0.86552 -0.79914 -0.78422 -0.71498 -0.68037 Beta occ. eigenvalues -- -0.63062 -0.60499 -0.58299 -0.56388 -0.55681 Beta occ. eigenvalues -- -0.54549 -0.53093 -0.50994 -0.49443 -0.48189 Beta occ. eigenvalues -- -0.47408 -0.46026 -0.45537 -0.45169 -0.44530 Beta occ. eigenvalues -- -0.43723 -0.40647 -0.40146 -0.38182 -0.31867 Beta virt. eigenvalues -- -0.05200 0.02819 0.03260 0.03562 0.04541 Beta virt. eigenvalues -- 0.04925 0.05348 0.05775 0.06127 0.06696 Beta virt. eigenvalues -- 0.07488 0.07899 0.08091 0.08895 0.08951 Beta virt. eigenvalues -- 0.09692 0.10182 0.11161 0.11248 0.12045 Beta virt. eigenvalues -- 0.12573 0.13125 0.13239 0.13588 0.13784 Beta virt. eigenvalues -- 0.14291 0.14549 0.14695 0.15472 0.15634 Beta virt. eigenvalues -- 0.16297 0.16817 0.17224 0.17946 0.18205 Beta virt. eigenvalues -- 0.18506 0.18892 0.19356 0.20057 0.20749 Beta virt. eigenvalues -- 0.21271 0.21642 0.22036 0.22384 0.23042 Beta virt. eigenvalues -- 0.23290 0.24078 0.24262 0.24473 0.25229 Beta virt. eigenvalues -- 0.25505 0.25884 0.26875 0.27258 0.27561 Beta virt. eigenvalues -- 0.27806 0.28201 0.28306 0.29658 0.29711 Beta virt. eigenvalues -- 0.29824 0.30751 0.31289 0.31905 0.32341 Beta virt. eigenvalues -- 0.33005 0.33106 0.34095 0.34399 0.34635 Beta virt. eigenvalues -- 0.34802 0.35361 0.35494 0.35890 0.36291 Beta virt. eigenvalues -- 0.37055 0.37659 0.38039 0.38373 0.38665 Beta virt. eigenvalues -- 0.39003 0.39369 0.39559 0.40110 0.40458 Beta virt. eigenvalues -- 0.40965 0.41462 0.41768 0.42166 0.42334 Beta virt. eigenvalues -- 0.43313 0.43762 0.43983 0.44456 0.44886 Beta virt. eigenvalues -- 0.45126 0.45911 0.46046 0.46435 0.46798 Beta virt. eigenvalues -- 0.47105 0.47276 0.48068 0.48368 0.49143 Beta virt. eigenvalues -- 0.49590 0.49808 0.50357 0.50598 0.51027 Beta virt. eigenvalues -- 0.51487 0.52235 0.52810 0.53266 0.53607 Beta virt. eigenvalues -- 0.54068 0.54750 0.54827 0.55770 0.56215 Beta virt. eigenvalues -- 0.56526 0.56948 0.57114 0.57819 0.58659 Beta virt. eigenvalues -- 0.58802 0.59621 0.60182 0.60666 0.61336 Beta virt. eigenvalues -- 0.61749 0.62354 0.62708 0.63434 0.64109 Beta virt. eigenvalues -- 0.64609 0.65185 0.65944 0.66889 0.67453 Beta virt. eigenvalues -- 0.68605 0.68692 0.69443 0.70135 0.71231 Beta virt. eigenvalues -- 0.71462 0.72435 0.72897 0.73595 0.74299 Beta virt. eigenvalues -- 0.75238 0.75615 0.76569 0.76881 0.77920 Beta virt. eigenvalues -- 0.78411 0.79034 0.79839 0.80126 0.80693 Beta virt. eigenvalues -- 0.81206 0.82077 0.82380 0.83030 0.83479 Beta virt. eigenvalues -- 0.83984 0.84428 0.85054 0.85536 0.86278 Beta virt. eigenvalues -- 0.86874 0.87450 0.87756 0.88364 0.88778 Beta virt. eigenvalues -- 0.89373 0.89714 0.90424 0.90732 0.92022 Beta virt. eigenvalues -- 0.92483 0.92657 0.92769 0.93846 0.94183 Beta virt. eigenvalues -- 0.94444 0.94965 0.96109 0.96518 0.96879 Beta virt. eigenvalues -- 0.97542 0.98348 0.98580 0.99324 0.99504 Beta virt. eigenvalues -- 1.00231 1.00686 1.01465 1.02390 1.02976 Beta virt. eigenvalues -- 1.03406 1.03887 1.04237 1.05276 1.05593 Beta virt. eigenvalues -- 1.06442 1.07007 1.07440 1.08245 1.08769 Beta virt. eigenvalues -- 1.09116 1.09431 1.10187 1.11225 1.11480 Beta virt. eigenvalues -- 1.12441 1.12858 1.13185 1.13695 1.14940 Beta virt. eigenvalues -- 1.15536 1.16097 1.16522 1.16781 1.17736 Beta virt. eigenvalues -- 1.18629 1.19130 1.19533 1.20402 1.21055 Beta virt. eigenvalues -- 1.21714 1.22522 1.22778 1.24091 1.25192 Beta virt. eigenvalues -- 1.26001 1.26717 1.27407 1.27691 1.28935 Beta virt. eigenvalues -- 1.29082 1.29674 1.30064 1.30632 1.31238 Beta virt. eigenvalues -- 1.32196 1.32614 1.33325 1.33747 1.34512 Beta virt. eigenvalues -- 1.35507 1.35772 1.37490 1.38090 1.39114 Beta virt. eigenvalues -- 1.39661 1.39953 1.40926 1.41261 1.42215 Beta virt. eigenvalues -- 1.43501 1.44376 1.44738 1.45466 1.46250 Beta virt. eigenvalues -- 1.46943 1.47294 1.47779 1.48431 1.49377 Beta virt. eigenvalues -- 1.50103 1.51095 1.51567 1.53084 1.53154 Beta virt. eigenvalues -- 1.53778 1.54080 1.54886 1.55787 1.56292 Beta virt. eigenvalues -- 1.56821 1.57815 1.58173 1.58465 1.58986 Beta virt. eigenvalues -- 1.59509 1.60167 1.60790 1.61157 1.62051 Beta virt. eigenvalues -- 1.62436 1.62815 1.63534 1.64535 1.64938 Beta virt. eigenvalues -- 1.65502 1.66508 1.67088 1.67664 1.68128 Beta virt. eigenvalues -- 1.69098 1.69280 1.70065 1.70464 1.71367 Beta virt. eigenvalues -- 1.72213 1.72905 1.73252 1.74027 1.74251 Beta virt. eigenvalues -- 1.75082 1.76207 1.77014 1.77450 1.77851 Beta virt. eigenvalues -- 1.78640 1.79274 1.81250 1.81545 1.82527 Beta virt. eigenvalues -- 1.82899 1.83878 1.84404 1.84812 1.85140 Beta virt. eigenvalues -- 1.86332 1.86705 1.87641 1.89985 1.90167 Beta virt. eigenvalues -- 1.90368 1.90754 1.92521 1.92710 1.93605 Beta virt. eigenvalues -- 1.94656 1.96057 1.96921 1.97566 1.98013 Beta virt. eigenvalues -- 1.99217 1.99993 2.00610 2.02195 2.02647 Beta virt. eigenvalues -- 2.02709 2.04717 2.05529 2.06441 2.07463 Beta virt. eigenvalues -- 2.08051 2.09865 2.09965 2.11266 2.12436 Beta virt. eigenvalues -- 2.13034 2.14458 2.15220 2.15807 2.16113 Beta virt. eigenvalues -- 2.16508 2.17798 2.18495 2.18848 2.20718 Beta virt. eigenvalues -- 2.21673 2.22409 2.22571 2.24347 2.25352 Beta virt. eigenvalues -- 2.25500 2.26792 2.27898 2.27913 2.29889 Beta virt. eigenvalues -- 2.30680 2.32111 2.32823 2.33900 2.35420 Beta virt. eigenvalues -- 2.36074 2.36468 2.38147 2.39102 2.40330 Beta virt. eigenvalues -- 2.41235 2.42439 2.44659 2.45719 2.46728 Beta virt. eigenvalues -- 2.47975 2.48274 2.48997 2.50910 2.51832 Beta virt. eigenvalues -- 2.54033 2.54273 2.55849 2.58031 2.59014 Beta virt. eigenvalues -- 2.61100 2.62718 2.64021 2.65059 2.67857 Beta virt. eigenvalues -- 2.68375 2.69627 2.70597 2.71900 2.73959 Beta virt. eigenvalues -- 2.74994 2.77584 2.80066 2.80705 2.84250 Beta virt. eigenvalues -- 2.85543 2.86205 2.86880 2.87692 2.89195 Beta virt. eigenvalues -- 2.92902 2.94237 2.95336 2.96271 2.98554 Beta virt. eigenvalues -- 3.02664 3.03778 3.05050 3.06358 3.07137 Beta virt. eigenvalues -- 3.07735 3.11861 3.12643 3.14510 3.17312 Beta virt. eigenvalues -- 3.19620 3.20831 3.22911 3.23774 3.24721 Beta virt. eigenvalues -- 3.27397 3.28650 3.30093 3.30254 3.33317 Beta virt. eigenvalues -- 3.33622 3.35049 3.36238 3.36982 3.39110 Beta virt. eigenvalues -- 3.40442 3.40781 3.41770 3.43313 3.43792 Beta virt. eigenvalues -- 3.44258 3.45388 3.46258 3.47702 3.48518 Beta virt. eigenvalues -- 3.49494 3.51008 3.51360 3.52799 3.53465 Beta virt. eigenvalues -- 3.54863 3.56340 3.57520 3.59047 3.60029 Beta virt. eigenvalues -- 3.60585 3.61270 3.62162 3.63069 3.64373 Beta virt. eigenvalues -- 3.65427 3.67102 3.68521 3.69186 3.70385 Beta virt. eigenvalues -- 3.71165 3.72409 3.73119 3.74310 3.74697 Beta virt. eigenvalues -- 3.74994 3.76591 3.76970 3.77935 3.78320 Beta virt. eigenvalues -- 3.79928 3.81991 3.82449 3.83650 3.84639 Beta virt. eigenvalues -- 3.86737 3.87868 3.88634 3.90183 3.91012 Beta virt. eigenvalues -- 3.92863 3.94286 3.95511 3.96539 3.97239 Beta virt. eigenvalues -- 3.98403 4.00066 4.00917 4.02277 4.02867 Beta virt. eigenvalues -- 4.03436 4.04240 4.05221 4.05674 4.07370 Beta virt. eigenvalues -- 4.08706 4.09365 4.10876 4.12834 4.13863 Beta virt. eigenvalues -- 4.14337 4.16047 4.16760 4.18128 4.18945 Beta virt. eigenvalues -- 4.20001 4.21495 4.22454 4.23664 4.25108 Beta virt. eigenvalues -- 4.26445 4.27877 4.29735 4.30937 4.31632 Beta virt. eigenvalues -- 4.33669 4.34454 4.36037 4.37183 4.38249 Beta virt. eigenvalues -- 4.39637 4.41700 4.42348 4.43855 4.44796 Beta virt. eigenvalues -- 4.45197 4.46102 4.48718 4.50062 4.50951 Beta virt. eigenvalues -- 4.53123 4.54590 4.55069 4.56658 4.58677 Beta virt. eigenvalues -- 4.60430 4.60923 4.61251 4.61583 4.62242 Beta virt. eigenvalues -- 4.62608 4.64774 4.66365 4.68210 4.68947 Beta virt. eigenvalues -- 4.70173 4.70817 4.71732 4.73783 4.74955 Beta virt. eigenvalues -- 4.75957 4.78322 4.80335 4.80894 4.82465 Beta virt. eigenvalues -- 4.85575 4.87232 4.88363 4.89316 4.89976 Beta virt. eigenvalues -- 4.92625 4.92842 4.93646 4.95888 4.97054 Beta virt. eigenvalues -- 4.98387 4.99380 5.00426 5.02917 5.03935 Beta virt. eigenvalues -- 5.05770 5.08247 5.09418 5.10040 5.11573 Beta virt. eigenvalues -- 5.13585 5.14555 5.15234 5.16182 5.17740 Beta virt. eigenvalues -- 5.18478 5.21082 5.21306 5.22666 5.23648 Beta virt. eigenvalues -- 5.25196 5.28006 5.29045 5.29113 5.30040 Beta virt. eigenvalues -- 5.32463 5.34702 5.34879 5.38745 5.39954 Beta virt. eigenvalues -- 5.40364 5.43699 5.44277 5.46224 5.47523 Beta virt. eigenvalues -- 5.48575 5.50634 5.51738 5.52922 5.56448 Beta virt. eigenvalues -- 5.58062 5.61110 5.62112 5.64928 5.66009 Beta virt. eigenvalues -- 5.69966 5.73091 5.75966 5.79716 5.82074 Beta virt. eigenvalues -- 5.86391 5.88344 5.90077 5.91294 5.94369 Beta virt. eigenvalues -- 5.96137 5.98014 5.98748 6.00675 6.03140 Beta virt. eigenvalues -- 6.05333 6.07599 6.08718 6.11076 6.14168 Beta virt. eigenvalues -- 6.16799 6.19196 6.23332 6.29834 6.31579 Beta virt. eigenvalues -- 6.34082 6.35205 6.40501 6.45642 6.50099 Beta virt. eigenvalues -- 6.52602 6.55729 6.57425 6.59041 6.59997 Beta virt. eigenvalues -- 6.64296 6.65689 6.67366 6.68408 6.72081 Beta virt. eigenvalues -- 6.72500 6.74844 6.77860 6.79217 6.79914 Beta virt. eigenvalues -- 6.82679 6.85139 6.85947 6.91885 6.93127 Beta virt. eigenvalues -- 6.99574 7.00248 7.01055 7.04017 7.06156 Beta virt. eigenvalues -- 7.06990 7.10509 7.12144 7.15359 7.15901 Beta virt. eigenvalues -- 7.20979 7.23881 7.25151 7.28640 7.35236 Beta virt. eigenvalues -- 7.39303 7.42044 7.54198 7.57170 7.63179 Beta virt. eigenvalues -- 7.69018 7.72291 7.77605 7.87704 7.99417 Beta virt. eigenvalues -- 8.06352 8.26219 8.42272 8.48544 14.45961 Beta virt. eigenvalues -- 15.30572 15.92999 16.29632 17.40116 17.73799 Beta virt. eigenvalues -- 18.03852 18.34732 19.10329 19.81446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.421291 0.394287 0.359421 0.598650 -0.902225 -0.111947 2 H 0.394287 0.390982 -0.002212 -0.009893 -0.007841 -0.029250 3 H 0.359421 -0.002212 0.442482 -0.057682 -0.009732 -0.031224 4 H 0.598650 -0.009893 -0.057682 0.547362 -0.159922 -0.017807 5 C -0.902225 -0.007841 -0.009732 -0.159922 6.944938 -0.396420 6 C -0.111947 -0.029250 -0.031224 -0.017807 -0.396420 7.391492 7 H -0.058117 -0.012749 -0.025365 -0.003408 -0.123467 -0.026180 8 C 0.011547 0.006466 0.009605 0.000380 -0.029934 -0.420932 9 H 0.003295 0.001200 0.003770 -0.001427 0.020170 -0.161583 10 H 0.007993 -0.000420 -0.000136 0.000443 -0.071038 0.013221 11 C -0.005649 0.000116 0.002435 -0.000662 -0.011473 -0.037383 12 H -0.001031 -0.000334 0.000297 0.000014 0.010339 -0.005958 13 H 0.000754 0.000244 -0.000075 -0.000022 -0.008122 -0.011028 14 H -0.001226 -0.000007 -0.000047 -0.000035 -0.004051 0.012882 15 C -0.214152 -0.030081 0.018955 -0.045586 -0.501492 -0.182434 16 H 0.038302 0.006449 0.001042 0.003490 -0.050412 -0.113185 17 H -0.028001 -0.013122 -0.004088 0.004210 -0.000428 -0.009315 18 H -0.091659 -0.006915 0.003497 -0.036992 -0.136858 0.046313 19 O 0.132591 -0.004496 -0.001735 0.007294 -0.703726 0.217583 20 O -0.078003 -0.008146 -0.000901 -0.007322 0.080889 -0.283597 21 O 0.030888 0.026043 -0.012164 -0.003138 0.017851 -0.513335 22 O -0.003230 -0.038301 -0.018630 0.016887 0.062343 -0.244315 23 H 0.004428 0.005060 0.000951 -0.001537 -0.017264 0.026705 7 8 9 10 11 12 1 C -0.058117 0.011547 0.003295 0.007993 -0.005649 -0.001031 2 H -0.012749 0.006466 0.001200 -0.000420 0.000116 -0.000334 3 H -0.025365 0.009605 0.003770 -0.000136 0.002435 0.000297 4 H -0.003408 0.000380 -0.001427 0.000443 -0.000662 0.000014 5 C -0.123467 -0.029934 0.020170 -0.071038 -0.011473 0.010339 6 C -0.026180 -0.420932 -0.161583 0.013221 -0.037383 -0.005958 7 H 0.658225 -0.109687 -0.039343 0.040609 -0.057318 -0.007038 8 C -0.109687 6.304015 0.435007 0.399869 -0.177350 0.009068 9 H -0.039343 0.435007 0.483810 -0.062897 -0.003343 0.004793 10 H 0.040609 0.399869 -0.062897 0.506521 -0.107775 -0.011088 11 C -0.057318 -0.177350 -0.003343 -0.107775 6.277521 0.394180 12 H -0.007038 0.009068 0.004793 -0.011088 0.394180 0.352379 13 H -0.000687 -0.053649 -0.014629 0.001083 0.451768 -0.010479 14 H -0.015964 -0.024924 0.003130 -0.006973 0.388421 0.011657 15 C 0.048107 -0.025660 -0.023337 0.007892 0.001472 -0.001178 16 H -0.003383 0.012289 0.005498 -0.007477 0.001763 -0.000485 17 H 0.005011 0.012274 -0.005020 -0.002436 -0.001977 0.000203 18 H 0.006058 -0.008068 -0.004185 0.001611 0.000118 0.000042 19 O 0.023574 0.039829 -0.007411 0.006484 0.002493 -0.002330 20 O 0.017386 0.030645 0.042483 0.002241 0.014780 0.000233 21 O 0.013773 0.077550 0.008740 -0.007922 0.020144 0.001722 22 O 0.023751 0.013960 -0.002179 -0.004619 -0.000795 0.000087 23 H 0.007281 -0.000893 0.001402 -0.001929 0.003526 0.000857 13 14 15 16 17 18 1 C 0.000754 -0.001226 -0.214152 0.038302 -0.028001 -0.091659 2 H 0.000244 -0.000007 -0.030081 0.006449 -0.013122 -0.006915 3 H -0.000075 -0.000047 0.018955 0.001042 -0.004088 0.003497 4 H -0.000022 -0.000035 -0.045586 0.003490 0.004210 -0.036992 5 C -0.008122 -0.004051 -0.501492 -0.050412 -0.000428 -0.136858 6 C -0.011028 0.012882 -0.182434 -0.113185 -0.009315 0.046313 7 H -0.000687 -0.015964 0.048107 -0.003383 0.005011 0.006058 8 C -0.053649 -0.024924 -0.025660 0.012289 0.012274 -0.008068 9 H -0.014629 0.003130 -0.023337 0.005498 -0.005020 -0.004185 10 H 0.001083 -0.006973 0.007892 -0.007477 -0.002436 0.001611 11 C 0.451768 0.388421 0.001472 0.001763 -0.001977 0.000118 12 H -0.010479 0.011657 -0.001178 -0.000485 0.000203 0.000042 13 H 0.389101 -0.011874 0.002340 0.001420 -0.000544 -0.000027 14 H -0.011874 0.378171 0.002425 0.000365 0.000083 -0.000089 15 C 0.002340 0.002425 6.939950 0.382239 0.366209 0.574950 16 H 0.001420 0.000365 0.382239 0.504538 -0.029941 -0.052511 17 H -0.000544 0.000083 0.366209 -0.029941 0.398870 -0.004537 18 H -0.000027 -0.000089 0.574950 -0.052511 -0.004537 0.520123 19 O 0.002559 -0.000540 0.015296 0.032690 0.000617 -0.007430 20 O 0.000599 0.012791 0.003905 -0.002181 -0.001387 0.002525 21 O 0.000715 -0.002648 0.016951 0.005719 0.001974 -0.000827 22 O 0.001110 -0.001150 0.004850 0.000995 -0.000265 -0.000722 23 H 0.000013 -0.000387 -0.002987 -0.000142 -0.000156 -0.000100 19 20 21 22 23 1 C 0.132591 -0.078003 0.030888 -0.003230 0.004428 2 H -0.004496 -0.008146 0.026043 -0.038301 0.005060 3 H -0.001735 -0.000901 -0.012164 -0.018630 0.000951 4 H 0.007294 -0.007322 -0.003138 0.016887 -0.001537 5 C -0.703726 0.080889 0.017851 0.062343 -0.017264 6 C 0.217583 -0.283597 -0.513335 -0.244315 0.026705 7 H 0.023574 0.017386 0.013773 0.023751 0.007281 8 C 0.039829 0.030645 0.077550 0.013960 -0.000893 9 H -0.007411 0.042483 0.008740 -0.002179 0.001402 10 H 0.006484 0.002241 -0.007922 -0.004619 -0.001929 11 C 0.002493 0.014780 0.020144 -0.000795 0.003526 12 H -0.002330 0.000233 0.001722 0.000087 0.000857 13 H 0.002559 0.000599 0.000715 0.001110 0.000013 14 H -0.000540 0.012791 -0.002648 -0.001150 -0.000387 15 C 0.015296 0.003905 0.016951 0.004850 -0.002987 16 H 0.032690 -0.002181 0.005719 0.000995 -0.000142 17 H 0.000617 -0.001387 0.001974 -0.000265 -0.000156 18 H -0.007430 0.002525 -0.000827 -0.000722 -0.000100 19 O 9.145913 -0.252417 0.000196 0.006660 0.002433 20 O -0.252417 8.976464 0.017919 0.001980 -0.004605 21 O 0.000196 0.017919 9.041214 -0.160996 0.015617 22 O 0.006660 0.001980 -0.160996 8.483725 0.123383 23 H 0.002433 -0.004605 0.015617 0.123383 0.720453 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.008722 -0.002100 -0.001501 0.002032 0.021478 -0.003234 2 H -0.002100 0.000906 -0.001678 0.000469 -0.000666 0.009527 3 H -0.001501 -0.001678 0.006207 -0.000912 0.003273 -0.013000 4 H 0.002032 0.000469 -0.000912 0.003905 -0.005725 -0.003442 5 C 0.021478 -0.000666 0.003273 -0.005725 0.037976 -0.056869 6 C -0.003234 0.009527 -0.013000 -0.003442 -0.056869 0.919574 7 H -0.002894 -0.000408 -0.002084 0.000027 -0.008824 0.017227 8 C -0.001803 -0.000308 0.000201 0.000218 0.004397 -0.019146 9 H -0.000249 -0.000035 -0.000130 0.000078 -0.002792 -0.017943 10 H -0.000020 -0.000163 0.000096 0.000041 0.002428 -0.016818 11 C 0.000085 -0.000228 0.000335 0.000050 0.000412 0.011314 12 H -0.000024 0.000026 -0.000030 -0.000004 -0.000487 0.000073 13 H 0.000060 -0.000022 0.000036 0.000008 -0.000475 0.002196 14 H -0.000285 -0.000051 -0.000030 0.000002 0.001992 -0.016476 15 C -0.003367 -0.003849 0.002921 0.001154 -0.023497 -0.005637 16 H 0.000404 0.000091 0.000033 0.000057 0.005117 0.004167 17 H 0.001301 0.001154 -0.000409 -0.000510 0.005862 -0.000729 18 H -0.001280 -0.000564 0.000159 0.000029 -0.005953 -0.003577 19 O -0.010572 -0.000926 0.001771 0.000599 0.003580 0.011374 20 O 0.008290 0.000000 0.001487 0.000531 0.026431 -0.140862 21 O 0.000980 0.000243 0.000336 0.000243 -0.000599 -0.067426 22 O -0.000501 -0.002638 0.001707 0.000393 0.011340 -0.047613 23 H -0.000146 0.000137 -0.000288 -0.000030 -0.000977 0.008100 7 8 9 10 11 12 1 C -0.002894 -0.001803 -0.000249 -0.000020 0.000085 -0.000024 2 H -0.000408 -0.000308 -0.000035 -0.000163 -0.000228 0.000026 3 H -0.002084 0.000201 -0.000130 0.000096 0.000335 -0.000030 4 H 0.000027 0.000218 0.000078 0.000041 0.000050 -0.000004 5 C -0.008824 0.004397 -0.002792 0.002428 0.000412 -0.000487 6 C 0.017227 -0.019146 -0.017943 -0.016818 0.011314 0.000073 7 H -0.053327 0.004527 0.003273 -0.001973 -0.002134 -0.000964 8 C 0.004527 -0.028692 -0.005625 0.005302 -0.001464 0.000266 9 H 0.003273 -0.005625 0.008373 0.006085 -0.004268 -0.000068 10 H -0.001973 0.005302 0.006085 -0.000203 0.001517 -0.000327 11 C -0.002134 -0.001464 -0.004268 0.001517 0.008788 0.001089 12 H -0.000964 0.000266 -0.000068 -0.000327 0.001089 -0.000377 13 H 0.000240 -0.003474 -0.000075 0.000652 0.000806 0.000293 14 H -0.001730 0.006189 0.001918 0.000513 -0.002063 0.000075 15 C -0.002953 -0.004961 0.000545 0.001115 0.000581 -0.000099 16 H -0.001478 0.000497 -0.001319 -0.000621 -0.000204 0.000051 17 H -0.000118 0.002921 -0.000082 0.000224 -0.000270 0.000029 18 H -0.000057 0.000323 0.000001 -0.000005 0.000154 -0.000022 19 O 0.007455 -0.001320 -0.003439 -0.000729 -0.000430 0.000049 20 O -0.068923 0.002549 0.007528 0.002170 0.002273 0.000113 21 O 0.002020 0.002566 0.003610 0.006309 -0.003445 0.000113 22 O 0.001849 -0.002314 0.000248 0.001295 0.001238 0.000085 23 H -0.000029 -0.000131 0.000017 -0.000087 -0.000539 0.000001 13 14 15 16 17 18 1 C 0.000060 -0.000285 -0.003367 0.000404 0.001301 -0.001280 2 H -0.000022 -0.000051 -0.003849 0.000091 0.001154 -0.000564 3 H 0.000036 -0.000030 0.002921 0.000033 -0.000409 0.000159 4 H 0.000008 0.000002 0.001154 0.000057 -0.000510 0.000029 5 C -0.000475 0.001992 -0.023497 0.005117 0.005862 -0.005953 6 C 0.002196 -0.016476 -0.005637 0.004167 -0.000729 -0.003577 7 H 0.000240 -0.001730 -0.002953 -0.001478 -0.000118 -0.000057 8 C -0.003474 0.006189 -0.004961 0.000497 0.002921 0.000323 9 H -0.000075 0.001918 0.000545 -0.001319 -0.000082 0.000001 10 H 0.000652 0.000513 0.001115 -0.000621 0.000224 -0.000005 11 C 0.000806 -0.002063 0.000581 -0.000204 -0.000270 0.000154 12 H 0.000293 0.000075 -0.000099 0.000051 0.000029 -0.000022 13 H -0.000231 -0.000397 0.000376 -0.000054 -0.000069 0.000034 14 H -0.000397 0.002157 -0.000194 -0.000098 -0.000040 0.000023 15 C 0.000376 -0.000194 0.046543 -0.010156 -0.012283 0.014309 16 H -0.000054 -0.000098 -0.010156 0.002808 0.003393 -0.002424 17 H -0.000069 -0.000040 -0.012283 0.003393 0.003296 -0.003438 18 H 0.000034 0.000023 0.014309 -0.002424 -0.003438 0.005310 19 O -0.000088 -0.000971 0.003169 0.000229 -0.000015 0.001338 20 O 0.000355 0.003746 0.007838 0.000359 -0.001315 0.000078 21 O -0.000314 0.002876 -0.000444 -0.000912 -0.000515 0.000343 22 O 0.000093 0.000437 0.003228 -0.000139 -0.000640 0.000246 23 H -0.000041 -0.000105 -0.000413 -0.000055 0.000049 -0.000017 19 20 21 22 23 1 C -0.010572 0.008290 0.000980 -0.000501 -0.000146 2 H -0.000926 0.000000 0.000243 -0.002638 0.000137 3 H 0.001771 0.001487 0.000336 0.001707 -0.000288 4 H 0.000599 0.000531 0.000243 0.000393 -0.000030 5 C 0.003580 0.026431 -0.000599 0.011340 -0.000977 6 C 0.011374 -0.140862 -0.067426 -0.047613 0.008100 7 H 0.007455 -0.068923 0.002020 0.001849 -0.000029 8 C -0.001320 0.002549 0.002566 -0.002314 -0.000131 9 H -0.003439 0.007528 0.003610 0.000248 0.000017 10 H -0.000729 0.002170 0.006309 0.001295 -0.000087 11 C -0.000430 0.002273 -0.003445 0.001238 -0.000539 12 H 0.000049 0.000113 0.000113 0.000085 0.000001 13 H -0.000088 0.000355 -0.000314 0.000093 -0.000041 14 H -0.000971 0.003746 0.002876 0.000437 -0.000105 15 C 0.003169 0.007838 -0.000444 0.003228 -0.000413 16 H 0.000229 0.000359 -0.000912 -0.000139 -0.000055 17 H -0.000015 -0.001315 -0.000515 -0.000640 0.000049 18 H 0.001338 0.000078 0.000343 0.000246 -0.000017 19 O 0.078539 -0.044943 -0.002800 -0.000414 0.000040 20 O -0.044943 0.595282 0.013517 0.006086 -0.001317 21 O -0.002800 0.013517 0.118427 -0.006420 0.000916 22 O -0.000414 0.006086 -0.006420 0.036392 -0.002408 23 H 0.000040 -0.001317 0.000916 -0.002408 0.001402 Mulliken charges and spin densities: 1 2 1 C -1.508207 -0.002070 2 H 0.332920 -0.001082 3 H 0.321536 -0.001498 4 H 0.166705 -0.000787 5 C 1.997874 0.017421 6 C 0.887698 0.570777 7 H 0.638931 -0.111277 8 C -0.511406 -0.039280 9 H 0.312056 -0.004351 10 H 0.296743 0.006801 11 C -1.155013 0.013597 12 H 0.254050 -0.000140 13 H 0.259429 -0.000090 14 H 0.259989 -0.002513 15 C -1.358634 0.013923 16 H 0.262916 -0.000255 17 H 0.311764 -0.002204 18 H 0.195683 0.005009 19 O -0.656127 0.041496 20 O -0.566282 0.421271 21 O -0.595987 0.069624 22 O -0.264527 0.001549 23 H 0.117891 0.004078 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.687047 -0.005437 5 C 1.997874 0.017421 6 C 0.887698 0.570777 8 C 0.097393 -0.036830 11 C -0.381545 0.010854 15 C -0.588271 0.016473 19 O -0.656127 0.041496 20 O 0.072648 0.309995 21 O -0.595987 0.069624 22 O -0.146636 0.005627 Electronic spatial extent (au): = 1484.8015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7222 Y= 0.9449 Z= -1.8463 Tot= 2.6959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0284 YY= -60.6297 ZZ= -64.8891 XY= -0.5183 XZ= -4.5661 YZ= 6.6736 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1540 YY= 0.5527 ZZ= -3.7067 XY= -0.5183 XZ= -4.5661 YZ= 6.6736 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3739 YYY= 18.2293 ZZZ= -2.6579 XYY= -12.7663 XXY= 5.9080 XXZ= 0.7473 XZZ= -3.5527 YZZ= 8.2849 YYZ= 7.8110 XYZ= -2.2874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -931.9697 YYYY= -539.5554 ZZZZ= -395.4360 XXXY= -19.4438 XXXZ= 5.0131 YYYX= -38.2425 YYYZ= 23.8071 ZZZX= 0.3372 ZZZY= 1.6995 XXYY= -236.5390 XXZZ= -222.6876 YYZZ= -156.9911 XXYZ= 7.9621 YYXZ= -10.3190 ZZXY= -3.7099 N-N= 6.231167438784D+02 E-N=-2.504089993497D+03 KE= 5.340406730022D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00175 -1.97201 -0.70366 -0.65779 2 H(1) -0.00013 -0.58789 -0.20977 -0.19610 3 H(1) -0.00013 -0.56679 -0.20225 -0.18906 4 H(1) 0.00009 0.39797 0.14201 0.13275 5 C(13) -0.01538 -17.29139 -6.17000 -5.76779 6 C(13) 0.04773 53.65882 19.14680 17.89865 7 H(1) -0.01911 -85.43577 -30.48561 -28.49830 8 C(13) -0.00896 -10.06877 -3.59279 -3.35858 9 H(1) 0.00102 4.54390 1.62138 1.51568 10 H(1) 0.01174 52.46373 18.72036 17.50002 11 C(13) 0.00801 9.00998 3.21498 3.00541 12 H(1) -0.00025 -1.10431 -0.39405 -0.36836 13 H(1) -0.00007 -0.31311 -0.11173 -0.10444 14 H(1) -0.00022 -0.99880 -0.35640 -0.33316 15 C(13) 0.00446 5.01590 1.78980 1.67312 16 H(1) -0.00020 -0.90480 -0.32286 -0.30181 17 H(1) 0.00040 1.80466 0.64395 0.60197 18 H(1) 0.00239 10.70335 3.81922 3.57025 19 O(17) 0.04069 -24.66810 -8.80219 -8.22839 20 O(17) 0.03288 -19.92944 -7.11132 -6.64775 21 O(17) 0.02524 -15.30060 -5.45963 -5.10373 22 O(17) 0.03975 -24.09826 -8.59886 -8.03832 23 H(1) 0.00129 5.74722 2.05075 1.91707 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004652 -0.001597 -0.003055 2 Atom 0.002390 -0.000143 -0.002248 3 Atom 0.002470 0.001554 -0.004024 4 Atom 0.004054 -0.002267 -0.001787 5 Atom 0.034553 -0.008340 -0.026212 6 Atom -0.270257 -0.303190 0.573447 7 Atom -0.031799 -0.061187 0.092985 8 Atom -0.000281 -0.005654 0.005935 9 Atom -0.003765 0.008060 -0.004295 10 Atom -0.001226 -0.001571 0.002797 11 Atom 0.017548 -0.008207 -0.009340 12 Atom 0.006858 -0.003236 -0.003622 13 Atom 0.003131 -0.000924 -0.002207 14 Atom 0.006523 -0.004121 -0.002401 15 Atom -0.005078 -0.000445 0.005524 16 Atom -0.002485 0.001410 0.001075 17 Atom -0.001569 -0.004253 0.005823 18 Atom 0.001907 -0.002493 0.000587 19 Atom 0.323162 -0.159401 -0.163760 20 Atom 1.028545 -0.768452 -0.260094 21 Atom 0.032902 -0.185051 0.152150 22 Atom -0.038527 0.019511 0.019016 23 Atom -0.003272 0.006452 -0.003180 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005463 -0.000992 -0.001598 2 Atom 0.004024 -0.002482 -0.002528 3 Atom 0.006611 0.000606 -0.001729 4 Atom 0.002288 -0.002033 -0.000990 5 Atom -0.052903 0.020434 -0.015135 6 Atom -0.018055 -0.196377 0.096787 7 Atom -0.050064 0.096178 -0.066240 8 Atom 0.005916 0.007444 0.005033 9 Atom 0.005933 0.002369 0.003545 10 Atom 0.004000 0.005137 0.004369 11 Atom 0.001375 -0.002321 0.000606 12 Atom -0.000483 0.001449 -0.000412 13 Atom 0.002836 0.000780 0.000477 14 Atom 0.003225 -0.003112 -0.001148 15 Atom -0.007999 -0.009442 0.011881 16 Atom -0.002095 -0.001509 0.005194 17 Atom -0.001222 -0.003901 0.000901 18 Atom -0.001909 -0.002515 0.001673 19 Atom 0.100189 0.132537 -0.003999 20 Atom -0.616222 1.161856 -0.367527 21 Atom 0.143455 -0.330154 -0.174572 22 Atom -0.015155 0.004467 0.047486 23 Atom -0.002784 -0.000675 0.003274 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -0.695 -0.248 -0.232 -0.4083 0.8107 0.4196 1 C(13) Bbb -0.0029 -0.388 -0.139 -0.130 0.3322 -0.2962 0.8955 Bcc 0.0081 1.083 0.386 0.361 0.8503 0.5050 -0.1484 Baa -0.0039 -2.105 -0.751 -0.702 -0.0735 0.6049 0.7929 2 H(1) Bbb -0.0028 -1.476 -0.527 -0.492 0.6707 -0.5584 0.4881 Bcc 0.0067 3.581 1.278 1.195 0.7380 0.5677 -0.3647 Baa -0.0060 -3.222 -1.150 -1.075 -0.4962 0.5794 0.6466 3 H(1) Bbb -0.0026 -1.411 -0.503 -0.471 0.4780 -0.4394 0.7606 Bcc 0.0087 4.632 1.653 1.545 0.7248 0.6865 -0.0589 Baa -0.0031 -1.678 -0.599 -0.560 -0.1749 0.9017 0.3954 4 H(1) Bbb -0.0023 -1.249 -0.446 -0.417 0.3862 -0.3066 0.8699 Bcc 0.0055 2.927 1.044 0.976 0.9057 0.3049 -0.2947 Baa -0.0441 -5.916 -2.111 -1.973 0.5391 0.8371 0.0925 5 C(13) Bbb -0.0324 -4.347 -1.551 -1.450 -0.2514 0.0551 0.9663 Bcc 0.0765 10.262 3.662 3.423 0.8038 -0.5442 0.2402 Baa -0.3169 -42.529 -15.176 -14.186 -0.6813 0.6963 -0.2259 6 C(13) Bbb -0.3104 -41.651 -14.862 -13.893 0.6998 0.7100 0.0777 Bcc 0.6273 84.181 30.038 28.080 -0.2146 0.1052 0.9710 Baa -0.0990 -52.828 -18.851 -17.622 0.6617 0.7461 -0.0741 7 H(1) Bbb -0.0750 -39.996 -14.272 -13.341 0.5886 -0.5781 -0.5651 Bcc 0.1740 92.825 33.122 30.963 0.4644 -0.3303 0.8217 Baa -0.0095 -1.271 -0.453 -0.424 -0.5288 0.8485 -0.0217 8 C(13) Bbb -0.0043 -0.581 -0.207 -0.194 -0.6464 -0.3860 0.6582 Bcc 0.0138 1.851 0.661 0.618 0.5501 0.3620 0.7526 Baa -0.0067 -3.584 -1.279 -1.195 0.8368 -0.2152 -0.5034 9 H(1) Bbb -0.0049 -2.619 -0.935 -0.874 0.3925 -0.4052 0.8257 Bcc 0.0116 6.203 2.213 2.069 0.3817 0.8885 0.2546 Baa -0.0055 -2.915 -1.040 -0.972 0.7679 -0.6233 -0.1479 10 H(1) Bbb -0.0040 -2.122 -0.757 -0.708 -0.3742 -0.6238 0.6861 Bcc 0.0094 5.036 1.797 1.680 0.5199 0.4715 0.7123 Baa -0.0099 -1.324 -0.472 -0.442 0.0974 -0.4120 0.9060 11 C(13) Bbb -0.0079 -1.067 -0.381 -0.356 -0.0113 0.9098 0.4149 Bcc 0.0178 2.390 0.853 0.797 0.9952 0.0506 -0.0839 Baa -0.0040 -2.124 -0.758 -0.709 -0.1008 0.4298 0.8973 12 H(1) Bbb -0.0031 -1.654 -0.590 -0.552 0.1049 0.9015 -0.4200 Bcc 0.0071 3.779 1.348 1.260 0.9894 -0.0518 0.1359 Baa -0.0024 -1.295 -0.462 -0.432 -0.3166 0.7721 -0.5510 13 H(1) Bbb -0.0023 -1.218 -0.435 -0.406 -0.3514 0.4441 0.8242 Bcc 0.0047 2.513 0.897 0.838 0.8811 0.4546 0.1307 Baa -0.0051 -2.701 -0.964 -0.901 -0.2280 0.9623 0.1487 14 H(1) Bbb -0.0034 -1.798 -0.642 -0.600 0.3201 -0.0701 0.9448 Bcc 0.0084 4.499 1.606 1.501 0.9196 0.2630 -0.2920 Baa -0.0111 -1.496 -0.534 -0.499 0.8611 0.4891 0.1391 15 C(13) Bbb -0.0096 -1.284 -0.458 -0.428 0.2677 -0.6686 0.6937 Bcc 0.0207 2.780 0.992 0.927 -0.4323 0.5601 0.7067 Baa -0.0041 -2.185 -0.780 -0.729 0.3519 0.7097 -0.6103 16 H(1) Bbb -0.0030 -1.614 -0.576 -0.538 0.8999 -0.0773 0.4291 Bcc 0.0071 3.799 1.355 1.267 -0.2574 0.7002 0.6659 Baa -0.0048 -2.549 -0.909 -0.850 0.4471 0.8901 0.0889 17 H(1) Bbb -0.0029 -1.531 -0.546 -0.511 0.8002 -0.4423 0.4050 Bcc 0.0076 4.079 1.456 1.361 -0.3998 0.1099 0.9100 Baa -0.0034 -1.810 -0.646 -0.604 0.2161 0.9413 -0.2592 18 H(1) Bbb -0.0013 -0.716 -0.256 -0.239 0.6348 0.0663 0.7699 Bcc 0.0047 2.526 0.901 0.843 0.7419 -0.3309 -0.5832 Baa -0.2171 15.711 5.606 5.241 -0.2939 0.5635 0.7721 19 O(17) Bbb -0.1571 11.369 4.057 3.792 -0.0052 0.8068 -0.5909 Bcc 0.3743 -27.081 -9.663 -9.033 0.9558 0.1777 0.2341 Baa -0.9618 69.597 24.834 23.215 0.1091 0.9433 0.3135 20 O(17) Bbb -0.9435 68.270 24.360 22.772 -0.5439 -0.2074 0.8131 Bcc 1.9053 -137.867 -49.194 -45.988 0.8321 -0.2592 0.4904 Baa -0.2595 18.778 6.700 6.264 -0.1179 0.9447 0.3061 21 O(17) Bbb -0.2428 17.568 6.269 5.860 0.7847 -0.1003 0.6117 Bcc 0.5023 -36.346 -12.969 -12.124 -0.6085 -0.3123 0.7295 Baa -0.0485 3.509 1.252 1.171 0.8244 0.4359 -0.3611 22 O(17) Bbb -0.0188 1.361 0.486 0.454 0.5613 -0.5473 0.6208 Bcc 0.0673 -4.870 -1.738 -1.625 -0.0729 0.7145 0.6958 Baa -0.0043 -2.285 -0.815 -0.762 -0.4798 -0.3674 0.7967 23 H(1) Bbb -0.0039 -2.076 -0.741 -0.692 0.8432 0.0578 0.5345 Bcc 0.0082 4.361 1.556 1.455 -0.2424 0.9283 0.2821 --------------------------------------------------------------------------------- 1\1\GINC-NODE234\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\27-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,2.0258641954,0.8613712844,-0.0802433917\H,1.896575091,1. 5905099882,-0.8780099399\H,1.8842612936,1.3603437077,0.8726626704\H,3. 0408554016,0.4675885232,-0.1281182913\C,1.0568501543,-0.2982719101,-0. 2455957727\C,-0.4570947642,0.1027802242,-0.1132539121\H,-0.2863200774, 0.0205179828,1.2073171828\C,-1.4662161656,-0.9495617765,-0.5029017489\ H,-1.0739213042,-1.9098600121,-0.1703325309\H,-1.5377079962,-0.9924424 919,-1.594204627\C,-2.8442691758,-0.7098251482,0.1037258129\H,-3.26982 13596,0.2334433618,-0.2349215232\H,-3.5273372329,-1.5087105166,-0.1814 737193\H,-2.7863802493,-0.6911421434,1.1925075802\C,1.3628017241,-1.08 68442369,-1.5076872227\H,0.7576686304,-1.9876200581,-1.5783988822\H,1. 1723518635,-0.4634718585,-2.3810971057\H,2.4134273063,-1.3745320402,-1 .5179064334\O,1.1472077438,-1.2114845231,0.8509096283\O,0.5555357287,- 0.5534485003,1.9251245806\O,-0.8930847003,1.3021028138,-0.6137751853\O ,-0.3155917129,2.4114234744,0.0768924407\H,-1.0783523943,2.7203268555, 0.5777333905\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1291684\S2=0. 759716\S2-1=0.\S2A=0.750047\RMSD=5.060e-09\RMSF=5.656e-06\Dipole=-0.67 34283,0.3675866,-0.732339\Quadrupole=2.3611886,0.5190423,-2.8802309,-0 .4455627,-3.3490057,4.9434417\PG=C01 [X(C6H13O4)]\\@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 7 days 10 hours 40 minutes 2.8 seconds. File lengths (MBytes): RWF= 1452 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 02:57:06 2017. 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: "23-mhp-avtz-16ooh-14-ts106.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,2.0258641954,0.8613712844,-0.0802433917 H,0,1.896575091,1.5905099882,-0.8780099399 H,0,1.8842612936,1.3603437077,0.8726626704 H,0,3.0408554016,0.4675885232,-0.1281182913 C,0,1.0568501543,-0.2982719101,-0.2455957727 C,0,-0.4570947642,0.1027802242,-0.1132539121 H,0,-0.2863200774,0.0205179828,1.2073171828 C,0,-1.4662161656,-0.9495617765,-0.5029017489 H,0,-1.0739213042,-1.9098600121,-0.1703325309 H,0,-1.5377079962,-0.9924424919,-1.594204627 C,0,-2.8442691758,-0.7098251482,0.1037258129 H,0,-3.2698213596,0.2334433618,-0.2349215232 H,0,-3.5273372329,-1.5087105166,-0.1814737193 H,0,-2.7863802493,-0.6911421434,1.1925075802 C,0,1.3628017241,-1.0868442369,-1.5076872227 H,0,0.7576686304,-1.9876200581,-1.5783988822 H,0,1.1723518635,-0.4634718585,-2.3810971057 H,0,2.4134273063,-1.3745320402,-1.5179064334 O,0,1.1472077438,-1.2114845231,0.8509096283 O,0,0.5555357287,-0.5534485003,1.9251245806 O,0,-0.8930847003,1.3021028138,-0.6137751853 O,0,-0.3155917129,2.4114234744,0.0768924407 H,0,-1.0783523943,2.7203268555,0.5777333905 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0849 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5202 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5717 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5193 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4298 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3341 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5092 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.3708 calculate D2E/DX2 analytically ! ! R11 R(7,20) 1.2464 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5246 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0905 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0875 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0898 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.3918 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.4287 calculate D2E/DX2 analytically ! ! R23 R(22,23) 0.9634 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6719 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6925 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.8272 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0469 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.2947 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 108.256 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 114.2157 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.9722 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.3152 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.3503 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 99.1644 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.0267 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 86.8077 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 116.3854 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 119.9255 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.3475 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 117.1358 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 107.6462 calculate D2E/DX2 analytically ! ! A19 A(6,7,20) 133.2309 calculate D2E/DX2 analytically ! ! A20 A(6,8,9) 107.1621 calculate D2E/DX2 analytically ! ! A21 A(6,8,10) 109.1738 calculate D2E/DX2 analytically ! ! A22 A(6,8,11) 113.0792 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 107.0611 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 110.0379 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 110.1116 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 111.4527 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 110.3255 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 110.6083 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.9927 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.4479 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.8979 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.8319 calculate D2E/DX2 analytically ! ! A33 A(5,15,17) 109.4915 calculate D2E/DX2 analytically ! ! A34 A(5,15,18) 109.8208 calculate D2E/DX2 analytically ! ! A35 A(16,15,17) 108.9318 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 108.5007 calculate D2E/DX2 analytically ! ! A37 A(17,15,18) 108.1848 calculate D2E/DX2 analytically ! ! A38 A(5,19,20) 105.2518 calculate D2E/DX2 analytically ! ! A39 A(7,20,19) 93.4608 calculate D2E/DX2 analytically ! ! A40 A(6,21,22) 111.9792 calculate D2E/DX2 analytically ! ! A41 A(21,22,23) 100.3849 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -64.3145 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 65.3146 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -175.5956 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 56.7434 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -173.6274 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -54.5376 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 176.5712 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -53.7997 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 65.2901 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -82.4667 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 169.7337 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,21) 37.2016 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 149.0991 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 41.2995 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -91.2326 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 35.976 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -71.8236 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 155.6443 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 173.1059 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -66.0598 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 52.5915 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -56.8081 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 64.0262 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -177.3225 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 51.4702 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 172.3045 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -69.0442 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 72.5678 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -48.0248 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -166.0127 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,20) -20.481 calculate D2E/DX2 analytically ! ! D32 D(8,6,7,20) 96.1913 calculate D2E/DX2 analytically ! ! D33 D(21,6,7,20) -142.6801 calculate D2E/DX2 analytically ! ! D34 D(5,6,8,9) 37.6996 calculate D2E/DX2 analytically ! ! D35 D(5,6,8,10) -77.9257 calculate D2E/DX2 analytically ! ! D36 D(5,6,8,11) 159.1259 calculate D2E/DX2 analytically ! ! D37 D(7,6,8,9) -57.4548 calculate D2E/DX2 analytically ! ! D38 D(7,6,8,10) -173.0801 calculate D2E/DX2 analytically ! ! D39 D(7,6,8,11) 63.9715 calculate D2E/DX2 analytically ! ! D40 D(21,6,8,9) 175.6182 calculate D2E/DX2 analytically ! ! D41 D(21,6,8,10) 59.9928 calculate D2E/DX2 analytically ! ! D42 D(21,6,8,11) -62.9555 calculate D2E/DX2 analytically ! ! D43 D(5,6,21,22) -65.1902 calculate D2E/DX2 analytically ! ! D44 D(7,6,21,22) 37.684 calculate D2E/DX2 analytically ! ! D45 D(8,6,21,22) 158.6562 calculate D2E/DX2 analytically ! ! D46 D(6,7,20,19) -7.0464 calculate D2E/DX2 analytically ! ! D47 D(6,8,11,12) 61.7086 calculate D2E/DX2 analytically ! ! D48 D(6,8,11,13) -178.3254 calculate D2E/DX2 analytically ! ! D49 D(6,8,11,14) -59.0226 calculate D2E/DX2 analytically ! ! D50 D(9,8,11,12) -178.5013 calculate D2E/DX2 analytically ! ! D51 D(9,8,11,13) -58.5353 calculate D2E/DX2 analytically ! ! D52 D(9,8,11,14) 60.7675 calculate D2E/DX2 analytically ! ! D53 D(10,8,11,12) -60.7181 calculate D2E/DX2 analytically ! ! D54 D(10,8,11,13) 59.2479 calculate D2E/DX2 analytically ! ! D55 D(10,8,11,14) 178.5507 calculate D2E/DX2 analytically ! ! D56 D(5,19,20,7) 34.4267 calculate D2E/DX2 analytically ! ! D57 D(6,21,22,23) -107.5527 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 2.025864 0.861371 -0.080243 2 1 0 1.896575 1.590510 -0.878010 3 1 0 1.884261 1.360344 0.872663 4 1 0 3.040855 0.467589 -0.128118 5 6 0 1.056850 -0.298272 -0.245596 6 6 0 -0.457095 0.102780 -0.113254 7 1 0 -0.286320 0.020518 1.207317 8 6 0 -1.466216 -0.949562 -0.502902 9 1 0 -1.073921 -1.909860 -0.170333 10 1 0 -1.537708 -0.992442 -1.594205 11 6 0 -2.844269 -0.709825 0.103726 12 1 0 -3.269821 0.233443 -0.234922 13 1 0 -3.527337 -1.508711 -0.181474 14 1 0 -2.786380 -0.691142 1.192508 15 6 0 1.362802 -1.086844 -1.507687 16 1 0 0.757669 -1.987620 -1.578399 17 1 0 1.172352 -0.463472 -2.381097 18 1 0 2.413427 -1.374532 -1.517906 19 8 0 1.147208 -1.211485 0.850910 20 8 0 0.555536 -0.553449 1.925125 21 8 0 -0.893085 1.302103 -0.613775 22 8 0 -0.315592 2.411423 0.076892 23 1 0 -1.078352 2.720327 0.577733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088481 0.000000 3 H 1.084922 1.765781 0.000000 4 H 1.089754 1.769934 1.770956 0.000000 5 C 1.520231 2.161616 2.164744 2.129934 0.000000 6 C 2.596466 2.887551 2.834686 3.516953 1.571746 7 H 2.776876 3.402719 2.572654 3.612943 2.004168 8 C 3.956355 4.230962 4.295758 4.739459 2.618444 9 H 4.158907 4.645131 4.531326 4.752413 2.672652 10 H 4.292756 4.356475 4.830208 5.024375 3.005387 11 C 5.120615 5.360126 5.218799 6.006226 3.938291 12 H 5.335026 5.380227 5.390845 6.315922 4.359234 13 H 6.038674 6.285631 6.215149 6.859283 4.741735 14 H 5.214201 5.605627 5.111339 6.086328 4.122246 15 C 2.504554 2.801720 3.453508 2.671205 1.519318 16 H 3.459703 3.819773 4.299509 3.652986 2.172503 17 H 2.788839 2.646245 3.797377 3.071497 2.144994 18 H 2.686325 3.077024 3.670747 2.391356 2.148816 19 O 2.436353 3.376668 2.675448 2.713611 1.429841 20 O 2.860958 3.775249 2.556519 3.381588 2.242422 21 O 2.999861 2.816949 3.150641 4.050699 2.549314 22 O 2.812431 2.545470 2.564639 3.884104 3.054512 23 H 3.677609 3.499410 3.273166 4.747729 3.787994 6 7 8 9 10 6 C 0.000000 7 H 1.334106 0.000000 8 C 1.509164 2.293046 0.000000 9 H 2.105814 2.498918 1.089344 0.000000 10 H 2.135522 3.231189 1.094482 1.756179 0.000000 11 C 2.531010 2.880003 1.524631 2.156229 2.161005 12 H 2.818387 3.320643 2.173547 3.069185 2.520052 13 H 3.468133 3.843367 2.159672 2.486020 2.494186 14 H 2.785839 2.599419 2.164261 2.505019 3.068506 15 C 2.582958 3.364090 3.005292 2.898878 2.903335 16 H 2.827026 3.589254 2.679538 2.311584 2.501876 17 H 2.849360 3.903676 3.275048 3.467746 2.871138 18 H 3.520710 4.081868 4.032675 3.776789 3.970300 19 O 2.287070 1.923502 2.954893 2.542455 3.638040 20 O 2.368764 1.246357 3.184289 2.980927 4.118260 21 O 1.370760 2.308030 2.326105 3.247468 2.577153 22 O 2.320778 2.644834 3.599489 4.394278 3.984023 23 H 2.777584 2.883168 3.845295 4.690229 4.325850 11 12 13 14 15 11 C 0.000000 12 H 1.088821 0.000000 13 H 1.089100 1.761894 0.000000 14 H 1.090480 1.768086 1.762175 0.000000 15 C 4.520867 4.982398 5.084316 4.966220 0.000000 16 H 4.175675 4.791527 4.532332 4.681780 1.087466 17 H 4.729512 4.982435 5.293198 5.337981 1.089821 18 H 5.542102 6.044084 6.090709 5.903504 1.089350 19 O 4.091679 4.772525 4.796408 3.982532 2.371707 20 O 3.860132 4.462998 4.692562 3.424046 3.566565 21 O 2.893058 2.633333 3.876447 3.289415 3.405168 22 O 4.017104 3.683517 5.074398 4.120110 4.191154 23 H 3.887041 3.412848 4.945572 3.864379 4.980237 16 17 18 19 20 16 H 0.000000 17 H 1.771811 0.000000 18 H 1.766656 1.765049 0.000000 19 O 2.579858 3.317533 2.690945 0.000000 20 O 3.791093 4.351104 3.997549 1.391770 0.000000 21 O 3.804965 3.241405 4.349120 3.553339 3.462309 22 O 4.821147 4.064568 4.931976 3.983007 3.600735 23 H 5.494055 4.894581 5.775128 4.526244 3.899059 21 22 23 21 O 0.000000 22 O 1.428675 0.000000 23 H 1.861552 0.963362 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 2.025835 0.865509 -0.065363 2 1 0 1.890332 1.602279 -0.855045 3 1 0 1.884594 1.353735 0.893147 4 1 0 3.042692 0.477522 -0.120433 5 6 0 1.062311 -0.297353 -0.239935 6 6 0 -0.453268 0.094428 -0.098817 7 1 0 -0.278007 -0.000768 1.220296 8 6 0 -1.458142 -0.959000 -0.496424 9 1 0 -1.059878 -1.920678 -0.175131 10 1 0 -1.532771 -0.990823 -1.587896 11 6 0 -2.835540 -0.732783 0.116848 12 1 0 -3.266992 0.211758 -0.210601 13 1 0 -3.515353 -1.532173 -0.174646 14 1 0 -2.774397 -0.725200 1.205586 15 6 0 1.368439 -1.071070 -1.511145 16 1 0 0.767746 -1.974185 -1.589468 17 1 0 1.172089 -0.439584 -2.377390 18 1 0 2.420499 -1.353178 -1.527557 19 8 0 1.160753 -1.221515 0.846657 20 8 0 0.569004 -0.577842 1.929497 21 8 0 -0.896977 1.296647 -0.585414 22 8 0 -0.323090 2.401657 0.115098 23 1 0 -1.085889 2.701337 0.621455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4856862 1.1557194 0.9578446 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 623.1326403633 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 623.1167438784 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.55D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-14-ts106.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 = 0.7597 S= 0.5048 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) = -537.129168372 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.11872777D+03 **** Warning!!: The largest beta MO coefficient is 0.12693906D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 8.47D+01 2.54D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.61D+01 3.85D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 7.81D-01 1.33D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.37D-02 1.44D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.08D-04 1.53D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.55D-06 1.43D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 3.39D-08 1.24D-05. 55 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 3.49D-10 1.66D-06. 11 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 3.44D-12 1.63D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 4.10D-14 1.12D-08. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.66D-15 2.19D-09. 3 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 1.95D-15 2.16D-09. 3 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 3.33D-15 2.98D-09. 2 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 1.39D-15 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 563 with 72 vectors. Isotropic polarizability for W= 0.000000 99.94 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.35276 -19.33272 -19.31567 -19.30266 -10.37117 Alpha occ. eigenvalues -- -10.36500 -10.30166 -10.28743 -10.28399 -10.27273 Alpha occ. eigenvalues -- -1.27079 -1.24530 -1.05999 -0.98740 -0.90005 Alpha occ. eigenvalues -- -0.87060 -0.79984 -0.79305 -0.72028 -0.68602 Alpha occ. eigenvalues -- -0.63731 -0.62377 -0.58846 -0.56978 -0.56182 Alpha occ. eigenvalues -- -0.54894 -0.53385 -0.52749 -0.49716 -0.48433 Alpha occ. eigenvalues -- -0.48049 -0.46289 -0.46237 -0.45597 -0.45213 Alpha occ. eigenvalues -- -0.44298 -0.41919 -0.40517 -0.40111 -0.33618 Alpha occ. eigenvalues -- -0.30754 Alpha virt. eigenvalues -- 0.02687 0.03139 0.03507 0.04435 0.04872 Alpha virt. eigenvalues -- 0.05245 0.05716 0.06002 0.06593 0.07435 Alpha virt. eigenvalues -- 0.07805 0.07995 0.08565 0.08844 0.09573 Alpha virt. eigenvalues -- 0.10092 0.11060 0.11171 0.11953 0.12470 Alpha virt. eigenvalues -- 0.12938 0.13145 0.13500 0.13702 0.14088 Alpha virt. eigenvalues -- 0.14446 0.14595 0.15353 0.15490 0.16183 Alpha virt. eigenvalues -- 0.16644 0.17139 0.17834 0.18073 0.18389 Alpha virt. eigenvalues -- 0.18832 0.19252 0.19941 0.20527 0.20871 Alpha virt. eigenvalues -- 0.21385 0.21955 0.22269 0.22916 0.23131 Alpha virt. eigenvalues -- 0.23918 0.23994 0.24235 0.25043 0.25421 Alpha virt. eigenvalues -- 0.25734 0.26614 0.27108 0.27428 0.27657 Alpha virt. eigenvalues -- 0.28039 0.28132 0.29000 0.29603 0.29609 Alpha virt. eigenvalues -- 0.30634 0.31145 0.31742 0.32225 0.32857 Alpha virt. eigenvalues -- 0.33031 0.33975 0.34177 0.34484 0.34633 Alpha virt. eigenvalues -- 0.35277 0.35421 0.35814 0.36124 0.36962 Alpha virt. eigenvalues -- 0.37482 0.37702 0.38257 0.38552 0.38890 Alpha virt. eigenvalues -- 0.38997 0.39424 0.39989 0.40340 0.40851 Alpha virt. eigenvalues -- 0.41395 0.41696 0.41938 0.42204 0.43221 Alpha virt. eigenvalues -- 0.43671 0.43857 0.44408 0.44692 0.45030 Alpha virt. eigenvalues -- 0.45823 0.45933 0.46251 0.46669 0.46966 Alpha virt. eigenvalues -- 0.47133 0.47923 0.48219 0.49062 0.49515 Alpha virt. eigenvalues -- 0.49678 0.50264 0.50514 0.50954 0.51395 Alpha virt. eigenvalues -- 0.52131 0.52533 0.53145 0.53456 0.54029 Alpha virt. eigenvalues -- 0.54663 0.54799 0.55664 0.56118 0.56459 Alpha virt. eigenvalues -- 0.56826 0.57049 0.57640 0.58538 0.58676 Alpha virt. eigenvalues -- 0.59575 0.60013 0.60581 0.61259 0.61689 Alpha virt. eigenvalues -- 0.62276 0.62638 0.63335 0.64045 0.64529 Alpha virt. eigenvalues -- 0.65002 0.65821 0.66835 0.67383 0.68475 Alpha virt. eigenvalues -- 0.68596 0.69373 0.70043 0.71171 0.71396 Alpha virt. eigenvalues -- 0.72303 0.72844 0.73537 0.74231 0.75112 Alpha virt. eigenvalues -- 0.75522 0.76526 0.76776 0.77790 0.78225 Alpha virt. eigenvalues -- 0.78845 0.79754 0.80017 0.80590 0.81141 Alpha virt. eigenvalues -- 0.82003 0.82260 0.82970 0.83434 0.83927 Alpha virt. eigenvalues -- 0.84354 0.84970 0.85446 0.86144 0.86782 Alpha virt. eigenvalues -- 0.87309 0.87684 0.88274 0.88689 0.89252 Alpha virt. eigenvalues -- 0.89616 0.90382 0.90654 0.91938 0.92426 Alpha virt. eigenvalues -- 0.92585 0.92713 0.93751 0.94097 0.94356 Alpha virt. eigenvalues -- 0.94908 0.95904 0.96433 0.96813 0.97472 Alpha virt. eigenvalues -- 0.98282 0.98477 0.99260 0.99453 1.00154 Alpha virt. eigenvalues -- 1.00622 1.01358 1.02274 1.02898 1.03226 Alpha virt. eigenvalues -- 1.03777 1.04167 1.05207 1.05510 1.06308 Alpha virt. eigenvalues -- 1.06933 1.07368 1.08188 1.08672 1.08998 Alpha virt. eigenvalues -- 1.09344 1.10105 1.11073 1.11404 1.12364 Alpha virt. eigenvalues -- 1.12757 1.13017 1.13618 1.14879 1.15454 Alpha virt. eigenvalues -- 1.16045 1.16460 1.16648 1.17702 1.18563 Alpha virt. eigenvalues -- 1.19071 1.19473 1.20338 1.20994 1.21646 Alpha virt. eigenvalues -- 1.22489 1.22742 1.24012 1.25107 1.25891 Alpha virt. eigenvalues -- 1.26654 1.27349 1.27618 1.28776 1.29025 Alpha virt. eigenvalues -- 1.29533 1.30027 1.30576 1.31169 1.32078 Alpha virt. eigenvalues -- 1.32468 1.33271 1.33642 1.34418 1.35456 Alpha virt. eigenvalues -- 1.35702 1.37433 1.38021 1.38998 1.39498 Alpha virt. eigenvalues -- 1.39848 1.40730 1.41214 1.42094 1.43387 Alpha virt. eigenvalues -- 1.44258 1.44677 1.45386 1.46168 1.46888 Alpha virt. eigenvalues -- 1.47214 1.47697 1.48308 1.49315 1.50016 Alpha virt. eigenvalues -- 1.50962 1.51463 1.52961 1.53110 1.53680 Alpha virt. eigenvalues -- 1.53988 1.54791 1.55706 1.56188 1.56659 Alpha virt. eigenvalues -- 1.57693 1.58081 1.58351 1.58893 1.59414 Alpha virt. eigenvalues -- 1.60007 1.60694 1.61035 1.61979 1.62328 Alpha virt. eigenvalues -- 1.62647 1.63431 1.64422 1.64785 1.65412 Alpha virt. eigenvalues -- 1.66422 1.67023 1.67543 1.67989 1.68981 Alpha virt. eigenvalues -- 1.69153 1.69963 1.70308 1.71277 1.72082 Alpha virt. eigenvalues -- 1.72826 1.73127 1.73911 1.74078 1.74966 Alpha virt. eigenvalues -- 1.76030 1.76923 1.77343 1.77754 1.78562 Alpha virt. eigenvalues -- 1.79183 1.80980 1.81320 1.82409 1.82675 Alpha virt. eigenvalues -- 1.83814 1.84242 1.84676 1.85024 1.86162 Alpha virt. eigenvalues -- 1.86505 1.87468 1.89733 1.89891 1.90266 Alpha virt. eigenvalues -- 1.90689 1.92370 1.92462 1.93493 1.94550 Alpha virt. eigenvalues -- 1.95975 1.96713 1.97418 1.97838 1.99043 Alpha virt. eigenvalues -- 1.99763 2.00454 2.02081 2.02427 2.02592 Alpha virt. eigenvalues -- 2.04587 2.05398 2.06315 2.07237 2.07902 Alpha virt. eigenvalues -- 2.09740 2.09836 2.11211 2.12273 2.12932 Alpha virt. eigenvalues -- 2.14362 2.15125 2.15610 2.15988 2.16296 Alpha virt. eigenvalues -- 2.17636 2.18293 2.18740 2.20630 2.21493 Alpha virt. eigenvalues -- 2.22172 2.22404 2.24200 2.25254 2.25307 Alpha virt. eigenvalues -- 2.26600 2.27593 2.27765 2.29780 2.30461 Alpha virt. eigenvalues -- 2.31818 2.32612 2.33772 2.35107 2.35759 Alpha virt. eigenvalues -- 2.36220 2.38007 2.38820 2.40057 2.41031 Alpha virt. eigenvalues -- 2.42270 2.44459 2.45489 2.46414 2.47782 Alpha virt. eigenvalues -- 2.48062 2.48840 2.50689 2.51603 2.53821 Alpha virt. eigenvalues -- 2.53979 2.55615 2.57830 2.58880 2.60726 Alpha virt. eigenvalues -- 2.62382 2.63595 2.64829 2.67585 2.68093 Alpha virt. eigenvalues -- 2.69352 2.70371 2.71600 2.73634 2.74707 Alpha virt. eigenvalues -- 2.77306 2.79740 2.80399 2.83969 2.85288 Alpha virt. eigenvalues -- 2.85887 2.86610 2.87401 2.89025 2.92573 Alpha virt. eigenvalues -- 2.94043 2.95109 2.95882 2.98318 3.02395 Alpha virt. eigenvalues -- 3.03074 3.04793 3.06034 3.06826 3.07520 Alpha virt. eigenvalues -- 3.11557 3.12495 3.14265 3.17059 3.19446 Alpha virt. eigenvalues -- 3.20540 3.22747 3.23619 3.24314 3.27142 Alpha virt. eigenvalues -- 3.28452 3.29797 3.30041 3.33070 3.33302 Alpha virt. eigenvalues -- 3.34715 3.36034 3.36737 3.38930 3.40072 Alpha virt. eigenvalues -- 3.40624 3.41512 3.43086 3.43596 3.44079 Alpha virt. eigenvalues -- 3.45016 3.46086 3.47572 3.48326 3.49337 Alpha virt. eigenvalues -- 3.50750 3.51057 3.52503 3.53196 3.54600 Alpha virt. eigenvalues -- 3.56198 3.57330 3.58843 3.59677 3.60369 Alpha virt. eigenvalues -- 3.61069 3.61990 3.62840 3.63998 3.65316 Alpha virt. eigenvalues -- 3.66801 3.68365 3.68974 3.70241 3.71072 Alpha virt. eigenvalues -- 3.72248 3.72978 3.74140 3.74483 3.74912 Alpha virt. eigenvalues -- 3.76363 3.76848 3.77816 3.78182 3.79612 Alpha virt. eigenvalues -- 3.81717 3.82256 3.83360 3.84383 3.86501 Alpha virt. eigenvalues -- 3.87433 3.88449 3.90011 3.90733 3.92628 Alpha virt. eigenvalues -- 3.94006 3.95318 3.96330 3.96935 3.98075 Alpha virt. eigenvalues -- 3.99782 4.00587 4.02010 4.02621 4.03160 Alpha virt. eigenvalues -- 4.04130 4.05063 4.05362 4.07200 4.08404 Alpha virt. eigenvalues -- 4.09034 4.10750 4.12630 4.13574 4.14036 Alpha virt. eigenvalues -- 4.15836 4.16527 4.17885 4.18696 4.19822 Alpha virt. eigenvalues -- 4.21128 4.22193 4.23299 4.24974 4.26240 Alpha virt. eigenvalues -- 4.27588 4.29420 4.30730 4.31329 4.33478 Alpha virt. eigenvalues -- 4.34265 4.35698 4.37035 4.37936 4.38993 Alpha virt. eigenvalues -- 4.41369 4.41865 4.43721 4.44622 4.44960 Alpha virt. eigenvalues -- 4.45753 4.48398 4.49909 4.50734 4.52888 Alpha virt. eigenvalues -- 4.54380 4.54871 4.56417 4.58417 4.60278 Alpha virt. eigenvalues -- 4.60694 4.61093 4.61445 4.62001 4.62354 Alpha virt. eigenvalues -- 4.64672 4.66151 4.68096 4.68829 4.70063 Alpha virt. eigenvalues -- 4.70677 4.71494 4.73499 4.74825 4.75802 Alpha virt. eigenvalues -- 4.78094 4.80014 4.80680 4.82289 4.85395 Alpha virt. eigenvalues -- 4.86974 4.88157 4.89182 4.89798 4.92508 Alpha virt. eigenvalues -- 4.92656 4.93352 4.95873 4.96916 4.98134 Alpha virt. eigenvalues -- 4.99221 5.00217 5.02765 5.03736 5.05633 Alpha virt. eigenvalues -- 5.08143 5.09310 5.09807 5.11433 5.13503 Alpha virt. eigenvalues -- 5.14413 5.15089 5.16061 5.17548 5.18380 Alpha virt. eigenvalues -- 5.20992 5.21184 5.22560 5.23481 5.25046 Alpha virt. eigenvalues -- 5.27913 5.28889 5.28981 5.29849 5.32308 Alpha virt. eigenvalues -- 5.34586 5.34701 5.38624 5.39761 5.40253 Alpha virt. eigenvalues -- 5.43509 5.44116 5.46087 5.47404 5.48345 Alpha virt. eigenvalues -- 5.50570 5.51609 5.52701 5.56294 5.57987 Alpha virt. eigenvalues -- 5.60999 5.62003 5.64710 5.65801 5.69422 Alpha virt. eigenvalues -- 5.72915 5.75744 5.79532 5.81778 5.85961 Alpha virt. eigenvalues -- 5.88188 5.89997 5.91139 5.93788 5.96053 Alpha virt. eigenvalues -- 5.97807 5.98704 6.00418 6.02999 6.05117 Alpha virt. eigenvalues -- 6.07445 6.08571 6.10946 6.13853 6.16358 Alpha virt. eigenvalues -- 6.18718 6.22667 6.29479 6.31311 6.33652 Alpha virt. eigenvalues -- 6.34546 6.40205 6.45348 6.49640 6.52439 Alpha virt. eigenvalues -- 6.55228 6.57271 6.58902 6.59623 6.63575 Alpha virt. eigenvalues -- 6.65044 6.67174 6.67731 6.71301 6.71629 Alpha virt. eigenvalues -- 6.74488 6.77270 6.78716 6.79229 6.81943 Alpha virt. eigenvalues -- 6.84035 6.85592 6.91517 6.92861 6.98827 Alpha virt. eigenvalues -- 6.99672 7.00333 7.03360 7.05016 7.06438 Alpha virt. eigenvalues -- 7.09447 7.11162 7.13778 7.15181 7.20093 Alpha virt. eigenvalues -- 7.22963 7.24270 7.27489 7.34485 7.37811 Alpha virt. eigenvalues -- 7.41235 7.53436 7.56476 7.61867 7.68448 Alpha virt. eigenvalues -- 7.71653 7.76183 7.87166 7.98472 8.04568 Alpha virt. eigenvalues -- 8.26068 8.42093 8.48029 14.44586 15.30329 Alpha virt. eigenvalues -- 15.92848 16.29321 17.40022 17.73587 18.03747 Alpha virt. eigenvalues -- 18.34439 19.09994 19.81348 Beta occ. eigenvalues -- -19.35033 -19.33235 -19.31402 -19.29170 -10.36476 Beta occ. eigenvalues -- -10.36460 -10.30195 -10.28729 -10.28381 -10.27275 Beta occ. eigenvalues -- -1.26605 -1.23292 -1.05482 -0.97021 -0.89390 Beta occ. eigenvalues -- -0.86552 -0.79914 -0.78422 -0.71498 -0.68037 Beta occ. eigenvalues -- -0.63062 -0.60499 -0.58299 -0.56388 -0.55681 Beta occ. eigenvalues -- -0.54549 -0.53093 -0.50994 -0.49443 -0.48189 Beta occ. eigenvalues -- -0.47408 -0.46026 -0.45537 -0.45169 -0.44530 Beta occ. eigenvalues -- -0.43723 -0.40647 -0.40146 -0.38182 -0.31867 Beta virt. eigenvalues -- -0.05200 0.02819 0.03260 0.03562 0.04541 Beta virt. eigenvalues -- 0.04925 0.05348 0.05775 0.06127 0.06696 Beta virt. eigenvalues -- 0.07488 0.07899 0.08091 0.08895 0.08951 Beta virt. eigenvalues -- 0.09692 0.10182 0.11161 0.11248 0.12045 Beta virt. eigenvalues -- 0.12573 0.13125 0.13239 0.13588 0.13784 Beta virt. eigenvalues -- 0.14291 0.14549 0.14695 0.15472 0.15634 Beta virt. eigenvalues -- 0.16297 0.16817 0.17224 0.17946 0.18205 Beta virt. eigenvalues -- 0.18506 0.18892 0.19356 0.20057 0.20749 Beta virt. eigenvalues -- 0.21271 0.21642 0.22036 0.22384 0.23042 Beta virt. eigenvalues -- 0.23290 0.24078 0.24262 0.24473 0.25229 Beta virt. eigenvalues -- 0.25505 0.25884 0.26875 0.27258 0.27561 Beta virt. eigenvalues -- 0.27806 0.28201 0.28306 0.29658 0.29711 Beta virt. eigenvalues -- 0.29824 0.30751 0.31289 0.31905 0.32341 Beta virt. eigenvalues -- 0.33005 0.33106 0.34095 0.34399 0.34635 Beta virt. eigenvalues -- 0.34802 0.35361 0.35494 0.35890 0.36291 Beta virt. eigenvalues -- 0.37055 0.37659 0.38039 0.38373 0.38665 Beta virt. eigenvalues -- 0.39003 0.39369 0.39559 0.40110 0.40458 Beta virt. eigenvalues -- 0.40965 0.41462 0.41768 0.42166 0.42334 Beta virt. eigenvalues -- 0.43313 0.43762 0.43983 0.44456 0.44886 Beta virt. eigenvalues -- 0.45126 0.45911 0.46046 0.46435 0.46798 Beta virt. eigenvalues -- 0.47105 0.47276 0.48068 0.48368 0.49143 Beta virt. eigenvalues -- 0.49590 0.49808 0.50357 0.50598 0.51027 Beta virt. eigenvalues -- 0.51487 0.52235 0.52810 0.53266 0.53607 Beta virt. eigenvalues -- 0.54068 0.54750 0.54827 0.55770 0.56215 Beta virt. eigenvalues -- 0.56526 0.56948 0.57114 0.57819 0.58659 Beta virt. eigenvalues -- 0.58802 0.59621 0.60182 0.60666 0.61336 Beta virt. eigenvalues -- 0.61749 0.62354 0.62708 0.63434 0.64109 Beta virt. eigenvalues -- 0.64609 0.65185 0.65944 0.66889 0.67453 Beta virt. eigenvalues -- 0.68605 0.68692 0.69443 0.70135 0.71231 Beta virt. eigenvalues -- 0.71462 0.72435 0.72897 0.73595 0.74299 Beta virt. eigenvalues -- 0.75238 0.75615 0.76569 0.76881 0.77920 Beta virt. eigenvalues -- 0.78411 0.79034 0.79839 0.80126 0.80693 Beta virt. eigenvalues -- 0.81206 0.82077 0.82380 0.83030 0.83479 Beta virt. eigenvalues -- 0.83984 0.84428 0.85054 0.85536 0.86278 Beta virt. eigenvalues -- 0.86874 0.87450 0.87756 0.88364 0.88778 Beta virt. eigenvalues -- 0.89373 0.89714 0.90424 0.90732 0.92022 Beta virt. eigenvalues -- 0.92483 0.92657 0.92769 0.93846 0.94183 Beta virt. eigenvalues -- 0.94444 0.94965 0.96109 0.96518 0.96879 Beta virt. eigenvalues -- 0.97542 0.98348 0.98580 0.99324 0.99504 Beta virt. eigenvalues -- 1.00231 1.00686 1.01465 1.02390 1.02976 Beta virt. eigenvalues -- 1.03406 1.03887 1.04237 1.05276 1.05593 Beta virt. eigenvalues -- 1.06442 1.07007 1.07440 1.08245 1.08769 Beta virt. eigenvalues -- 1.09116 1.09431 1.10187 1.11225 1.11480 Beta virt. eigenvalues -- 1.12441 1.12858 1.13185 1.13695 1.14940 Beta virt. eigenvalues -- 1.15536 1.16097 1.16522 1.16781 1.17736 Beta virt. eigenvalues -- 1.18629 1.19130 1.19533 1.20402 1.21055 Beta virt. eigenvalues -- 1.21714 1.22522 1.22778 1.24091 1.25192 Beta virt. eigenvalues -- 1.26001 1.26717 1.27407 1.27691 1.28935 Beta virt. eigenvalues -- 1.29082 1.29674 1.30064 1.30632 1.31238 Beta virt. eigenvalues -- 1.32196 1.32614 1.33325 1.33747 1.34512 Beta virt. eigenvalues -- 1.35507 1.35772 1.37490 1.38090 1.39114 Beta virt. eigenvalues -- 1.39661 1.39953 1.40926 1.41261 1.42215 Beta virt. eigenvalues -- 1.43501 1.44376 1.44738 1.45466 1.46250 Beta virt. eigenvalues -- 1.46943 1.47294 1.47779 1.48431 1.49377 Beta virt. eigenvalues -- 1.50103 1.51095 1.51567 1.53084 1.53154 Beta virt. eigenvalues -- 1.53778 1.54080 1.54886 1.55787 1.56292 Beta virt. eigenvalues -- 1.56821 1.57815 1.58173 1.58465 1.58986 Beta virt. eigenvalues -- 1.59509 1.60167 1.60790 1.61157 1.62051 Beta virt. eigenvalues -- 1.62436 1.62815 1.63534 1.64535 1.64938 Beta virt. eigenvalues -- 1.65502 1.66508 1.67088 1.67664 1.68128 Beta virt. eigenvalues -- 1.69098 1.69280 1.70065 1.70464 1.71367 Beta virt. eigenvalues -- 1.72213 1.72905 1.73252 1.74027 1.74251 Beta virt. eigenvalues -- 1.75082 1.76207 1.77014 1.77450 1.77851 Beta virt. eigenvalues -- 1.78640 1.79274 1.81250 1.81545 1.82527 Beta virt. eigenvalues -- 1.82899 1.83878 1.84404 1.84812 1.85140 Beta virt. eigenvalues -- 1.86332 1.86705 1.87641 1.89985 1.90167 Beta virt. eigenvalues -- 1.90368 1.90754 1.92521 1.92710 1.93605 Beta virt. eigenvalues -- 1.94656 1.96057 1.96921 1.97566 1.98013 Beta virt. eigenvalues -- 1.99217 1.99993 2.00610 2.02195 2.02647 Beta virt. eigenvalues -- 2.02709 2.04717 2.05529 2.06441 2.07463 Beta virt. eigenvalues -- 2.08051 2.09865 2.09965 2.11266 2.12436 Beta virt. eigenvalues -- 2.13034 2.14458 2.15220 2.15807 2.16113 Beta virt. eigenvalues -- 2.16508 2.17798 2.18495 2.18848 2.20718 Beta virt. eigenvalues -- 2.21673 2.22409 2.22571 2.24347 2.25352 Beta virt. eigenvalues -- 2.25500 2.26792 2.27898 2.27913 2.29889 Beta virt. eigenvalues -- 2.30680 2.32111 2.32823 2.33900 2.35420 Beta virt. eigenvalues -- 2.36074 2.36468 2.38147 2.39102 2.40330 Beta virt. eigenvalues -- 2.41235 2.42439 2.44659 2.45719 2.46728 Beta virt. eigenvalues -- 2.47975 2.48274 2.48997 2.50910 2.51832 Beta virt. eigenvalues -- 2.54033 2.54273 2.55849 2.58031 2.59014 Beta virt. eigenvalues -- 2.61100 2.62718 2.64021 2.65059 2.67857 Beta virt. eigenvalues -- 2.68375 2.69627 2.70597 2.71900 2.73959 Beta virt. eigenvalues -- 2.74994 2.77584 2.80066 2.80705 2.84250 Beta virt. eigenvalues -- 2.85543 2.86205 2.86880 2.87692 2.89195 Beta virt. eigenvalues -- 2.92902 2.94237 2.95336 2.96271 2.98554 Beta virt. eigenvalues -- 3.02664 3.03778 3.05050 3.06358 3.07137 Beta virt. eigenvalues -- 3.07735 3.11861 3.12643 3.14510 3.17312 Beta virt. eigenvalues -- 3.19620 3.20831 3.22911 3.23774 3.24721 Beta virt. eigenvalues -- 3.27397 3.28650 3.30093 3.30254 3.33317 Beta virt. eigenvalues -- 3.33622 3.35049 3.36238 3.36982 3.39110 Beta virt. eigenvalues -- 3.40442 3.40781 3.41770 3.43313 3.43792 Beta virt. eigenvalues -- 3.44258 3.45388 3.46258 3.47702 3.48518 Beta virt. eigenvalues -- 3.49494 3.51008 3.51360 3.52799 3.53465 Beta virt. eigenvalues -- 3.54863 3.56340 3.57520 3.59047 3.60029 Beta virt. eigenvalues -- 3.60585 3.61270 3.62162 3.63069 3.64373 Beta virt. eigenvalues -- 3.65427 3.67103 3.68521 3.69186 3.70385 Beta virt. eigenvalues -- 3.71165 3.72409 3.73119 3.74310 3.74697 Beta virt. eigenvalues -- 3.74994 3.76591 3.76970 3.77935 3.78320 Beta virt. eigenvalues -- 3.79928 3.81991 3.82449 3.83650 3.84639 Beta virt. eigenvalues -- 3.86737 3.87868 3.88634 3.90183 3.91012 Beta virt. eigenvalues -- 3.92863 3.94286 3.95511 3.96539 3.97239 Beta virt. eigenvalues -- 3.98403 4.00066 4.00917 4.02277 4.02867 Beta virt. eigenvalues -- 4.03436 4.04240 4.05221 4.05674 4.07370 Beta virt. eigenvalues -- 4.08706 4.09365 4.10876 4.12834 4.13863 Beta virt. eigenvalues -- 4.14337 4.16047 4.16760 4.18128 4.18945 Beta virt. eigenvalues -- 4.20001 4.21495 4.22454 4.23664 4.25108 Beta virt. eigenvalues -- 4.26445 4.27877 4.29735 4.30937 4.31632 Beta virt. eigenvalues -- 4.33669 4.34454 4.36037 4.37183 4.38249 Beta virt. eigenvalues -- 4.39637 4.41700 4.42348 4.43855 4.44796 Beta virt. eigenvalues -- 4.45197 4.46102 4.48718 4.50062 4.50951 Beta virt. eigenvalues -- 4.53123 4.54590 4.55069 4.56658 4.58677 Beta virt. eigenvalues -- 4.60430 4.60923 4.61251 4.61583 4.62242 Beta virt. eigenvalues -- 4.62608 4.64774 4.66365 4.68210 4.68947 Beta virt. eigenvalues -- 4.70173 4.70817 4.71732 4.73783 4.74955 Beta virt. eigenvalues -- 4.75957 4.78322 4.80335 4.80894 4.82465 Beta virt. eigenvalues -- 4.85575 4.87232 4.88363 4.89316 4.89976 Beta virt. eigenvalues -- 4.92625 4.92842 4.93646 4.95888 4.97054 Beta virt. eigenvalues -- 4.98387 4.99380 5.00426 5.02917 5.03935 Beta virt. eigenvalues -- 5.05770 5.08247 5.09418 5.10040 5.11573 Beta virt. eigenvalues -- 5.13585 5.14555 5.15234 5.16182 5.17740 Beta virt. eigenvalues -- 5.18478 5.21082 5.21306 5.22666 5.23648 Beta virt. eigenvalues -- 5.25196 5.28006 5.29045 5.29113 5.30040 Beta virt. eigenvalues -- 5.32463 5.34702 5.34879 5.38745 5.39954 Beta virt. eigenvalues -- 5.40364 5.43699 5.44277 5.46224 5.47523 Beta virt. eigenvalues -- 5.48575 5.50634 5.51738 5.52922 5.56448 Beta virt. eigenvalues -- 5.58062 5.61110 5.62112 5.64928 5.66009 Beta virt. eigenvalues -- 5.69966 5.73091 5.75966 5.79716 5.82074 Beta virt. eigenvalues -- 5.86391 5.88344 5.90077 5.91294 5.94369 Beta virt. eigenvalues -- 5.96137 5.98014 5.98748 6.00675 6.03140 Beta virt. eigenvalues -- 6.05333 6.07599 6.08718 6.11076 6.14168 Beta virt. eigenvalues -- 6.16799 6.19196 6.23332 6.29834 6.31579 Beta virt. eigenvalues -- 6.34082 6.35205 6.40501 6.45642 6.50099 Beta virt. eigenvalues -- 6.52602 6.55729 6.57425 6.59041 6.59997 Beta virt. eigenvalues -- 6.64296 6.65689 6.67366 6.68408 6.72081 Beta virt. eigenvalues -- 6.72500 6.74844 6.77860 6.79217 6.79914 Beta virt. eigenvalues -- 6.82679 6.85139 6.85947 6.91885 6.93127 Beta virt. eigenvalues -- 6.99574 7.00248 7.01055 7.04017 7.06156 Beta virt. eigenvalues -- 7.06990 7.10509 7.12144 7.15359 7.15901 Beta virt. eigenvalues -- 7.20979 7.23881 7.25151 7.28640 7.35236 Beta virt. eigenvalues -- 7.39303 7.42044 7.54198 7.57170 7.63179 Beta virt. eigenvalues -- 7.69018 7.72291 7.77605 7.87704 7.99417 Beta virt. eigenvalues -- 8.06352 8.26219 8.42272 8.48544 14.45961 Beta virt. eigenvalues -- 15.30572 15.92999 16.29632 17.40116 17.73799 Beta virt. eigenvalues -- 18.03852 18.34732 19.10329 19.81446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.421291 0.394287 0.359421 0.598651 -0.902225 -0.111947 2 H 0.394287 0.390982 -0.002212 -0.009893 -0.007841 -0.029250 3 H 0.359421 -0.002212 0.442482 -0.057683 -0.009732 -0.031224 4 H 0.598651 -0.009893 -0.057683 0.547362 -0.159923 -0.017807 5 C -0.902225 -0.007841 -0.009732 -0.159923 6.944938 -0.396420 6 C -0.111947 -0.029250 -0.031224 -0.017807 -0.396420 7.391491 7 H -0.058117 -0.012749 -0.025365 -0.003408 -0.123467 -0.026180 8 C 0.011547 0.006466 0.009605 0.000380 -0.029934 -0.420931 9 H 0.003295 0.001200 0.003770 -0.001427 0.020170 -0.161583 10 H 0.007993 -0.000420 -0.000136 0.000443 -0.071038 0.013221 11 C -0.005649 0.000116 0.002435 -0.000662 -0.011473 -0.037384 12 H -0.001031 -0.000334 0.000297 0.000014 0.010339 -0.005958 13 H 0.000754 0.000244 -0.000075 -0.000022 -0.008122 -0.011028 14 H -0.001226 -0.000007 -0.000047 -0.000035 -0.004051 0.012882 15 C -0.214152 -0.030081 0.018955 -0.045586 -0.501492 -0.182433 16 H 0.038302 0.006449 0.001042 0.003490 -0.050412 -0.113185 17 H -0.028001 -0.013122 -0.004088 0.004210 -0.000428 -0.009315 18 H -0.091659 -0.006915 0.003497 -0.036992 -0.136859 0.046313 19 O 0.132591 -0.004496 -0.001735 0.007294 -0.703726 0.217583 20 O -0.078003 -0.008146 -0.000901 -0.007322 0.080889 -0.283597 21 O 0.030888 0.026043 -0.012164 -0.003138 0.017852 -0.513336 22 O -0.003230 -0.038301 -0.018630 0.016887 0.062343 -0.244315 23 H 0.004428 0.005060 0.000951 -0.001537 -0.017264 0.026705 7 8 9 10 11 12 1 C -0.058117 0.011547 0.003295 0.007993 -0.005649 -0.001031 2 H -0.012749 0.006466 0.001200 -0.000420 0.000116 -0.000334 3 H -0.025365 0.009605 0.003770 -0.000136 0.002435 0.000297 4 H -0.003408 0.000380 -0.001427 0.000443 -0.000662 0.000014 5 C -0.123467 -0.029934 0.020170 -0.071038 -0.011473 0.010339 6 C -0.026180 -0.420931 -0.161583 0.013221 -0.037384 -0.005958 7 H 0.658226 -0.109688 -0.039343 0.040609 -0.057318 -0.007038 8 C -0.109688 6.304014 0.435007 0.399869 -0.177350 0.009068 9 H -0.039343 0.435007 0.483810 -0.062897 -0.003343 0.004793 10 H 0.040609 0.399869 -0.062897 0.506521 -0.107775 -0.011088 11 C -0.057318 -0.177350 -0.003343 -0.107775 6.277521 0.394180 12 H -0.007038 0.009068 0.004793 -0.011088 0.394180 0.352379 13 H -0.000687 -0.053649 -0.014629 0.001083 0.451768 -0.010479 14 H -0.015964 -0.024924 0.003130 -0.006973 0.388421 0.011657 15 C 0.048107 -0.025660 -0.023337 0.007892 0.001472 -0.001178 16 H -0.003383 0.012289 0.005498 -0.007477 0.001763 -0.000485 17 H 0.005011 0.012274 -0.005020 -0.002436 -0.001977 0.000203 18 H 0.006058 -0.008068 -0.004185 0.001611 0.000118 0.000042 19 O 0.023574 0.039829 -0.007411 0.006484 0.002493 -0.002330 20 O 0.017385 0.030645 0.042483 0.002241 0.014780 0.000233 21 O 0.013773 0.077550 0.008740 -0.007922 0.020145 0.001722 22 O 0.023751 0.013960 -0.002179 -0.004619 -0.000795 0.000087 23 H 0.007281 -0.000893 0.001402 -0.001929 0.003526 0.000857 13 14 15 16 17 18 1 C 0.000754 -0.001226 -0.214152 0.038302 -0.028001 -0.091659 2 H 0.000244 -0.000007 -0.030081 0.006449 -0.013122 -0.006915 3 H -0.000075 -0.000047 0.018955 0.001042 -0.004088 0.003497 4 H -0.000022 -0.000035 -0.045586 0.003490 0.004210 -0.036992 5 C -0.008122 -0.004051 -0.501492 -0.050412 -0.000428 -0.136859 6 C -0.011028 0.012882 -0.182433 -0.113185 -0.009315 0.046313 7 H -0.000687 -0.015964 0.048107 -0.003383 0.005011 0.006058 8 C -0.053649 -0.024924 -0.025660 0.012289 0.012274 -0.008068 9 H -0.014629 0.003130 -0.023337 0.005498 -0.005020 -0.004185 10 H 0.001083 -0.006973 0.007892 -0.007477 -0.002436 0.001611 11 C 0.451768 0.388421 0.001472 0.001763 -0.001977 0.000118 12 H -0.010479 0.011657 -0.001178 -0.000485 0.000203 0.000042 13 H 0.389101 -0.011874 0.002340 0.001420 -0.000544 -0.000027 14 H -0.011874 0.378172 0.002425 0.000365 0.000083 -0.000089 15 C 0.002340 0.002425 6.939950 0.382239 0.366209 0.574950 16 H 0.001420 0.000365 0.382239 0.504538 -0.029941 -0.052511 17 H -0.000544 0.000083 0.366209 -0.029941 0.398870 -0.004537 18 H -0.000027 -0.000089 0.574950 -0.052511 -0.004537 0.520123 19 O 0.002559 -0.000540 0.015295 0.032690 0.000617 -0.007430 20 O 0.000599 0.012791 0.003905 -0.002180 -0.001387 0.002525 21 O 0.000715 -0.002648 0.016952 0.005719 0.001974 -0.000827 22 O 0.001110 -0.001150 0.004850 0.000995 -0.000265 -0.000722 23 H 0.000013 -0.000387 -0.002987 -0.000142 -0.000156 -0.000100 19 20 21 22 23 1 C 0.132591 -0.078003 0.030888 -0.003230 0.004428 2 H -0.004496 -0.008146 0.026043 -0.038301 0.005060 3 H -0.001735 -0.000901 -0.012164 -0.018630 0.000951 4 H 0.007294 -0.007322 -0.003138 0.016887 -0.001537 5 C -0.703726 0.080889 0.017852 0.062343 -0.017264 6 C 0.217583 -0.283597 -0.513336 -0.244315 0.026705 7 H 0.023574 0.017385 0.013773 0.023751 0.007281 8 C 0.039829 0.030645 0.077550 0.013960 -0.000893 9 H -0.007411 0.042483 0.008740 -0.002179 0.001402 10 H 0.006484 0.002241 -0.007922 -0.004619 -0.001929 11 C 0.002493 0.014780 0.020145 -0.000795 0.003526 12 H -0.002330 0.000233 0.001722 0.000087 0.000857 13 H 0.002559 0.000599 0.000715 0.001110 0.000013 14 H -0.000540 0.012791 -0.002648 -0.001150 -0.000387 15 C 0.015295 0.003905 0.016952 0.004850 -0.002987 16 H 0.032690 -0.002180 0.005719 0.000995 -0.000142 17 H 0.000617 -0.001387 0.001974 -0.000265 -0.000156 18 H -0.007430 0.002525 -0.000827 -0.000722 -0.000100 19 O 9.145914 -0.252417 0.000196 0.006660 0.002433 20 O -0.252417 8.976464 0.017919 0.001980 -0.004605 21 O 0.000196 0.017919 9.041214 -0.160996 0.015617 22 O 0.006660 0.001980 -0.160996 8.483725 0.123383 23 H 0.002433 -0.004605 0.015617 0.123383 0.720454 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.008722 -0.002100 -0.001501 0.002032 0.021478 -0.003234 2 H -0.002100 0.000906 -0.001678 0.000469 -0.000666 0.009527 3 H -0.001501 -0.001678 0.006207 -0.000912 0.003273 -0.013000 4 H 0.002032 0.000469 -0.000912 0.003905 -0.005725 -0.003442 5 C 0.021478 -0.000666 0.003273 -0.005725 0.037976 -0.056869 6 C -0.003234 0.009527 -0.013000 -0.003442 -0.056869 0.919574 7 H -0.002895 -0.000408 -0.002084 0.000027 -0.008824 0.017227 8 C -0.001803 -0.000308 0.000201 0.000218 0.004397 -0.019146 9 H -0.000249 -0.000035 -0.000130 0.000078 -0.002792 -0.017943 10 H -0.000020 -0.000163 0.000096 0.000041 0.002428 -0.016818 11 C 0.000085 -0.000228 0.000335 0.000050 0.000412 0.011314 12 H -0.000024 0.000026 -0.000030 -0.000004 -0.000487 0.000073 13 H 0.000060 -0.000022 0.000036 0.000008 -0.000475 0.002196 14 H -0.000285 -0.000051 -0.000030 0.000002 0.001992 -0.016476 15 C -0.003367 -0.003849 0.002921 0.001154 -0.023497 -0.005637 16 H 0.000404 0.000091 0.000033 0.000057 0.005117 0.004167 17 H 0.001301 0.001154 -0.000409 -0.000510 0.005862 -0.000729 18 H -0.001280 -0.000564 0.000159 0.000029 -0.005953 -0.003577 19 O -0.010572 -0.000926 0.001771 0.000599 0.003581 0.011374 20 O 0.008290 0.000000 0.001487 0.000531 0.026431 -0.140862 21 O 0.000980 0.000243 0.000336 0.000243 -0.000599 -0.067426 22 O -0.000501 -0.002638 0.001707 0.000393 0.011340 -0.047613 23 H -0.000146 0.000137 -0.000288 -0.000030 -0.000977 0.008100 7 8 9 10 11 12 1 C -0.002895 -0.001803 -0.000249 -0.000020 0.000085 -0.000024 2 H -0.000408 -0.000308 -0.000035 -0.000163 -0.000228 0.000026 3 H -0.002084 0.000201 -0.000130 0.000096 0.000335 -0.000030 4 H 0.000027 0.000218 0.000078 0.000041 0.000050 -0.000004 5 C -0.008824 0.004397 -0.002792 0.002428 0.000412 -0.000487 6 C 0.017227 -0.019146 -0.017943 -0.016818 0.011314 0.000073 7 H -0.053327 0.004528 0.003273 -0.001973 -0.002134 -0.000964 8 C 0.004528 -0.028692 -0.005625 0.005302 -0.001464 0.000266 9 H 0.003273 -0.005625 0.008373 0.006085 -0.004268 -0.000068 10 H -0.001973 0.005302 0.006085 -0.000203 0.001517 -0.000327 11 C -0.002134 -0.001464 -0.004268 0.001517 0.008788 0.001089 12 H -0.000964 0.000266 -0.000068 -0.000327 0.001089 -0.000377 13 H 0.000240 -0.003474 -0.000075 0.000652 0.000806 0.000293 14 H -0.001730 0.006189 0.001918 0.000513 -0.002063 0.000075 15 C -0.002953 -0.004961 0.000545 0.001115 0.000581 -0.000099 16 H -0.001478 0.000497 -0.001319 -0.000621 -0.000204 0.000051 17 H -0.000118 0.002921 -0.000082 0.000224 -0.000270 0.000029 18 H -0.000057 0.000323 0.000001 -0.000005 0.000154 -0.000022 19 O 0.007455 -0.001320 -0.003439 -0.000729 -0.000430 0.000049 20 O -0.068923 0.002549 0.007528 0.002170 0.002274 0.000113 21 O 0.002020 0.002566 0.003610 0.006309 -0.003445 0.000113 22 O 0.001849 -0.002314 0.000248 0.001295 0.001238 0.000085 23 H -0.000029 -0.000131 0.000017 -0.000087 -0.000539 0.000001 13 14 15 16 17 18 1 C 0.000060 -0.000285 -0.003367 0.000404 0.001301 -0.001280 2 H -0.000022 -0.000051 -0.003849 0.000091 0.001154 -0.000564 3 H 0.000036 -0.000030 0.002921 0.000033 -0.000409 0.000159 4 H 0.000008 0.000002 0.001154 0.000057 -0.000510 0.000029 5 C -0.000475 0.001992 -0.023497 0.005117 0.005862 -0.005953 6 C 0.002196 -0.016476 -0.005637 0.004167 -0.000729 -0.003577 7 H 0.000240 -0.001730 -0.002953 -0.001478 -0.000118 -0.000057 8 C -0.003474 0.006189 -0.004961 0.000497 0.002921 0.000323 9 H -0.000075 0.001918 0.000545 -0.001319 -0.000082 0.000001 10 H 0.000652 0.000513 0.001115 -0.000621 0.000224 -0.000005 11 C 0.000806 -0.002063 0.000581 -0.000204 -0.000270 0.000154 12 H 0.000293 0.000075 -0.000099 0.000051 0.000029 -0.000022 13 H -0.000231 -0.000397 0.000376 -0.000054 -0.000069 0.000034 14 H -0.000397 0.002157 -0.000194 -0.000098 -0.000040 0.000023 15 C 0.000376 -0.000194 0.046543 -0.010156 -0.012283 0.014309 16 H -0.000054 -0.000098 -0.010156 0.002808 0.003393 -0.002424 17 H -0.000069 -0.000040 -0.012283 0.003393 0.003296 -0.003438 18 H 0.000034 0.000023 0.014309 -0.002424 -0.003438 0.005310 19 O -0.000088 -0.000971 0.003169 0.000229 -0.000015 0.001338 20 O 0.000355 0.003746 0.007838 0.000359 -0.001315 0.000078 21 O -0.000314 0.002876 -0.000444 -0.000912 -0.000515 0.000343 22 O 0.000093 0.000437 0.003228 -0.000139 -0.000640 0.000246 23 H -0.000041 -0.000105 -0.000413 -0.000055 0.000049 -0.000017 19 20 21 22 23 1 C -0.010572 0.008290 0.000980 -0.000501 -0.000146 2 H -0.000926 0.000000 0.000243 -0.002638 0.000137 3 H 0.001771 0.001487 0.000336 0.001707 -0.000288 4 H 0.000599 0.000531 0.000243 0.000393 -0.000030 5 C 0.003581 0.026431 -0.000599 0.011340 -0.000977 6 C 0.011374 -0.140862 -0.067426 -0.047613 0.008100 7 H 0.007455 -0.068923 0.002020 0.001849 -0.000029 8 C -0.001320 0.002549 0.002566 -0.002314 -0.000131 9 H -0.003439 0.007528 0.003610 0.000248 0.000017 10 H -0.000729 0.002170 0.006309 0.001295 -0.000087 11 C -0.000430 0.002274 -0.003445 0.001238 -0.000539 12 H 0.000049 0.000113 0.000113 0.000085 0.000001 13 H -0.000088 0.000355 -0.000314 0.000093 -0.000041 14 H -0.000971 0.003746 0.002876 0.000437 -0.000105 15 C 0.003169 0.007838 -0.000444 0.003228 -0.000413 16 H 0.000229 0.000359 -0.000912 -0.000139 -0.000055 17 H -0.000015 -0.001315 -0.000515 -0.000640 0.000049 18 H 0.001338 0.000078 0.000343 0.000246 -0.000017 19 O 0.078538 -0.044943 -0.002800 -0.000414 0.000040 20 O -0.044943 0.595283 0.013517 0.006086 -0.001317 21 O -0.002800 0.013517 0.118427 -0.006420 0.000916 22 O -0.000414 0.006086 -0.006420 0.036391 -0.002408 23 H 0.000040 -0.001317 0.000916 -0.002408 0.001403 Mulliken charges and spin densities: 1 2 1 C -1.508207 -0.002070 2 H 0.332920 -0.001082 3 H 0.321536 -0.001498 4 H 0.166704 -0.000787 5 C 1.997874 0.017421 6 C 0.887698 0.570777 7 H 0.638931 -0.111277 8 C -0.511405 -0.039280 9 H 0.312056 -0.004351 10 H 0.296743 0.006801 11 C -1.155013 0.013597 12 H 0.254050 -0.000140 13 H 0.259429 -0.000090 14 H 0.259989 -0.002513 15 C -1.358634 0.013923 16 H 0.262916 -0.000255 17 H 0.311764 -0.002204 18 H 0.195683 0.005009 19 O -0.656128 0.041495 20 O -0.566283 0.421272 21 O -0.595987 0.069624 22 O -0.264527 0.001549 23 H 0.117891 0.004078 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.687047 -0.005437 5 C 1.997874 0.017421 6 C 0.887698 0.570777 8 C 0.097393 -0.036830 11 C -0.381545 0.010854 15 C -0.588271 0.016473 19 O -0.656128 0.041495 20 O 0.072648 0.309995 21 O -0.595987 0.069624 22 O -0.146636 0.005627 APT charges: 1 1 C -0.035376 2 H 0.018771 3 H 0.023577 4 H -0.005259 5 C 0.297805 6 C 0.558959 7 H -0.182339 8 C 0.005098 9 H 0.012854 10 H -0.022691 11 C 0.067072 12 H -0.002781 13 H -0.020050 14 H -0.004411 15 C 0.021420 16 H 0.004933 17 H 0.016086 18 H -0.001491 19 O -0.345691 20 O -0.022609 21 O -0.349380 22 O -0.287460 23 H 0.252964 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001712 5 C 0.297805 6 C 0.558959 8 C -0.004739 11 C 0.039829 15 C 0.040948 19 O -0.345691 20 O -0.204948 21 O -0.349380 22 O -0.034496 Electronic spatial extent (au): = 1484.8016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7222 Y= 0.9449 Z= -1.8463 Tot= 2.6959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0284 YY= -60.6297 ZZ= -64.8891 XY= -0.5183 XZ= -4.5661 YZ= 6.6736 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1540 YY= 0.5527 ZZ= -3.7067 XY= -0.5183 XZ= -4.5661 YZ= 6.6736 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3739 YYY= 18.2293 ZZZ= -2.6579 XYY= -12.7663 XXY= 5.9080 XXZ= 0.7473 XZZ= -3.5527 YZZ= 8.2849 YYZ= 7.8110 XYZ= -2.2874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -931.9698 YYYY= -539.5554 ZZZZ= -395.4360 XXXY= -19.4438 XXXZ= 5.0131 YYYX= -38.2425 YYYZ= 23.8071 ZZZX= 0.3372 ZZZY= 1.6995 XXYY= -236.5390 XXZZ= -222.6877 YYZZ= -156.9911 XXYZ= 7.9621 YYXZ= -10.3190 ZZXY= -3.7099 N-N= 6.231167438784D+02 E-N=-2.504089994739D+03 KE= 5.340406752996D+02 Exact polarizability: 106.865 -2.280 97.846 3.116 -0.103 95.095 Approx polarizability: 103.560 -4.984 107.396 4.431 -1.003 111.843 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00175 -1.97201 -0.70366 -0.65779 2 H(1) -0.00013 -0.58788 -0.20977 -0.19610 3 H(1) -0.00013 -0.56679 -0.20224 -0.18906 4 H(1) 0.00009 0.39797 0.14200 0.13275 5 C(13) -0.01538 -17.29135 -6.16998 -5.76777 6 C(13) 0.04773 53.65885 19.14681 17.89867 7 H(1) -0.01911 -85.43571 -30.48558 -28.49828 8 C(13) -0.00896 -10.06871 -3.59276 -3.35856 9 H(1) 0.00102 4.54389 1.62137 1.51568 10 H(1) 0.01174 52.46368 18.72035 17.50000 11 C(13) 0.00801 9.00997 3.21498 3.00540 12 H(1) -0.00025 -1.10430 -0.39404 -0.36836 13 H(1) -0.00007 -0.31310 -0.11172 -0.10444 14 H(1) -0.00022 -0.99880 -0.35640 -0.33316 15 C(13) 0.00446 5.01589 1.78980 1.67312 16 H(1) -0.00020 -0.90480 -0.32285 -0.30181 17 H(1) 0.00040 1.80465 0.64394 0.60197 18 H(1) 0.00239 10.70333 3.81922 3.57025 19 O(17) 0.04069 -24.66808 -8.80219 -8.22839 20 O(17) 0.03288 -19.92954 -7.11135 -6.64778 21 O(17) 0.02524 -15.30053 -5.45961 -5.10371 22 O(17) 0.03975 -24.09803 -8.59878 -8.03824 23 H(1) 0.00129 5.74727 2.05077 1.91708 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004652 -0.001597 -0.003055 2 Atom 0.002390 -0.000143 -0.002248 3 Atom 0.002470 0.001554 -0.004024 4 Atom 0.004054 -0.002267 -0.001787 5 Atom 0.034553 -0.008340 -0.026212 6 Atom -0.270257 -0.303190 0.573447 7 Atom -0.031799 -0.061187 0.092986 8 Atom -0.000281 -0.005654 0.005935 9 Atom -0.003766 0.008060 -0.004295 10 Atom -0.001226 -0.001571 0.002797 11 Atom 0.017548 -0.008207 -0.009340 12 Atom 0.006858 -0.003236 -0.003622 13 Atom 0.003131 -0.000924 -0.002207 14 Atom 0.006523 -0.004121 -0.002401 15 Atom -0.005078 -0.000446 0.005524 16 Atom -0.002485 0.001410 0.001075 17 Atom -0.001569 -0.004253 0.005823 18 Atom 0.001907 -0.002493 0.000587 19 Atom 0.323160 -0.159401 -0.163760 20 Atom 1.028545 -0.768452 -0.260093 21 Atom 0.032899 -0.185052 0.152153 22 Atom -0.038526 0.019509 0.019016 23 Atom -0.003272 0.006452 -0.003180 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005463 -0.000992 -0.001598 2 Atom 0.004024 -0.002482 -0.002528 3 Atom 0.006611 0.000606 -0.001729 4 Atom 0.002288 -0.002033 -0.000990 5 Atom -0.052903 0.020434 -0.015135 6 Atom -0.018054 -0.196376 0.096787 7 Atom -0.050064 0.096178 -0.066240 8 Atom 0.005916 0.007444 0.005033 9 Atom 0.005933 0.002369 0.003545 10 Atom 0.004000 0.005137 0.004369 11 Atom 0.001375 -0.002321 0.000606 12 Atom -0.000483 0.001449 -0.000412 13 Atom 0.002836 0.000780 0.000477 14 Atom 0.003225 -0.003112 -0.001148 15 Atom -0.007999 -0.009442 0.011881 16 Atom -0.002095 -0.001509 0.005194 17 Atom -0.001222 -0.003901 0.000901 18 Atom -0.001909 -0.002515 0.001673 19 Atom 0.100189 0.132537 -0.004000 20 Atom -0.616223 1.161857 -0.367528 21 Atom 0.143454 -0.330154 -0.174570 22 Atom -0.015155 0.004467 0.047485 23 Atom -0.002784 -0.000675 0.003274 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -0.695 -0.248 -0.232 -0.4083 0.8107 0.4196 1 C(13) Bbb -0.0029 -0.388 -0.139 -0.130 0.3322 -0.2962 0.8955 Bcc 0.0081 1.083 0.386 0.361 0.8503 0.5050 -0.1484 Baa -0.0039 -2.105 -0.751 -0.702 -0.0735 0.6049 0.7929 2 H(1) Bbb -0.0028 -1.476 -0.527 -0.492 0.6707 -0.5584 0.4881 Bcc 0.0067 3.581 1.278 1.195 0.7380 0.5677 -0.3647 Baa -0.0060 -3.222 -1.150 -1.075 -0.4962 0.5794 0.6466 3 H(1) Bbb -0.0026 -1.411 -0.503 -0.471 0.4780 -0.4394 0.7606 Bcc 0.0087 4.632 1.653 1.545 0.7248 0.6865 -0.0589 Baa -0.0031 -1.678 -0.599 -0.560 -0.1749 0.9017 0.3954 4 H(1) Bbb -0.0023 -1.249 -0.446 -0.417 0.3862 -0.3066 0.8699 Bcc 0.0055 2.927 1.044 0.976 0.9057 0.3049 -0.2947 Baa -0.0441 -5.916 -2.111 -1.973 0.5391 0.8371 0.0925 5 C(13) Bbb -0.0324 -4.347 -1.551 -1.450 -0.2514 0.0551 0.9663 Bcc 0.0765 10.262 3.662 3.423 0.8038 -0.5442 0.2402 Baa -0.3169 -42.529 -15.176 -14.186 -0.6813 0.6963 -0.2259 6 C(13) Bbb -0.3104 -41.651 -14.862 -13.893 0.6999 0.7100 0.0777 Bcc 0.6273 84.181 30.038 28.080 -0.2146 0.1052 0.9710 Baa -0.0990 -52.828 -18.851 -17.622 0.6617 0.7461 -0.0741 7 H(1) Bbb -0.0750 -39.996 -14.272 -13.341 0.5886 -0.5781 -0.5651 Bcc 0.1740 92.825 33.122 30.963 0.4644 -0.3303 0.8217 Baa -0.0095 -1.271 -0.453 -0.424 -0.5288 0.8485 -0.0217 8 C(13) Bbb -0.0043 -0.581 -0.207 -0.194 -0.6464 -0.3860 0.6582 Bcc 0.0138 1.851 0.661 0.618 0.5501 0.3620 0.7526 Baa -0.0067 -3.584 -1.279 -1.195 0.8368 -0.2152 -0.5034 9 H(1) Bbb -0.0049 -2.619 -0.935 -0.874 0.3925 -0.4052 0.8257 Bcc 0.0116 6.203 2.213 2.069 0.3817 0.8885 0.2546 Baa -0.0055 -2.915 -1.040 -0.972 0.7679 -0.6233 -0.1479 10 H(1) Bbb -0.0040 -2.122 -0.757 -0.708 -0.3742 -0.6238 0.6861 Bcc 0.0094 5.036 1.797 1.680 0.5199 0.4715 0.7123 Baa -0.0099 -1.324 -0.472 -0.442 0.0974 -0.4120 0.9060 11 C(13) Bbb -0.0079 -1.067 -0.381 -0.356 -0.0113 0.9098 0.4149 Bcc 0.0178 2.390 0.853 0.797 0.9952 0.0506 -0.0839 Baa -0.0040 -2.124 -0.758 -0.709 -0.1008 0.4298 0.8973 12 H(1) Bbb -0.0031 -1.654 -0.590 -0.552 0.1049 0.9015 -0.4200 Bcc 0.0071 3.779 1.348 1.260 0.9894 -0.0518 0.1359 Baa -0.0024 -1.295 -0.462 -0.432 -0.3166 0.7721 -0.5510 13 H(1) Bbb -0.0023 -1.218 -0.435 -0.406 -0.3514 0.4441 0.8242 Bcc 0.0047 2.513 0.897 0.838 0.8811 0.4546 0.1307 Baa -0.0051 -2.701 -0.964 -0.901 -0.2280 0.9623 0.1487 14 H(1) Bbb -0.0034 -1.798 -0.642 -0.600 0.3201 -0.0701 0.9448 Bcc 0.0084 4.499 1.606 1.501 0.9196 0.2630 -0.2920 Baa -0.0111 -1.496 -0.534 -0.499 0.8611 0.4891 0.1391 15 C(13) Bbb -0.0096 -1.284 -0.458 -0.428 0.2677 -0.6686 0.6937 Bcc 0.0207 2.780 0.992 0.927 -0.4323 0.5601 0.7067 Baa -0.0041 -2.185 -0.780 -0.729 0.3519 0.7097 -0.6103 16 H(1) Bbb -0.0030 -1.614 -0.576 -0.538 0.8999 -0.0773 0.4291 Bcc 0.0071 3.799 1.355 1.267 -0.2574 0.7002 0.6659 Baa -0.0048 -2.549 -0.909 -0.850 0.4471 0.8901 0.0889 17 H(1) Bbb -0.0029 -1.531 -0.546 -0.511 0.8002 -0.4423 0.4050 Bcc 0.0076 4.079 1.456 1.361 -0.3998 0.1099 0.9100 Baa -0.0034 -1.810 -0.646 -0.604 0.2161 0.9413 -0.2592 18 H(1) Bbb -0.0013 -0.716 -0.256 -0.239 0.6348 0.0663 0.7699 Bcc 0.0047 2.526 0.901 0.843 0.7419 -0.3309 -0.5832 Baa -0.2171 15.711 5.606 5.241 -0.2939 0.5635 0.7721 19 O(17) Bbb -0.1571 11.369 4.057 3.792 -0.0052 0.8068 -0.5909 Bcc 0.3743 -27.081 -9.663 -9.033 0.9558 0.1777 0.2341 Baa -0.9618 69.598 24.834 23.215 0.1091 0.9433 0.3135 20 O(17) Bbb -0.9435 68.270 24.360 22.772 -0.5439 -0.2073 0.8132 Bcc 1.9053 -137.867 -49.194 -45.988 0.8321 -0.2592 0.4904 Baa -0.2595 18.778 6.700 6.264 -0.1179 0.9447 0.3060 21 O(17) Bbb -0.2428 17.568 6.269 5.860 0.7847 -0.1002 0.6117 Bcc 0.5023 -36.346 -12.969 -12.124 -0.6085 -0.3123 0.7295 Baa -0.0485 3.509 1.252 1.171 0.8244 0.4359 -0.3611 22 O(17) Bbb -0.0188 1.361 0.486 0.454 0.5613 -0.5473 0.6208 Bcc 0.0673 -4.870 -1.738 -1.624 -0.0729 0.7145 0.6958 Baa -0.0043 -2.285 -0.815 -0.762 -0.4800 -0.3674 0.7966 23 H(1) Bbb -0.0039 -2.076 -0.741 -0.692 0.8431 0.0577 0.5346 Bcc 0.0082 4.361 1.556 1.455 -0.2424 0.9283 0.2821 --------------------------------------------------------------------------------- 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 ----2098.4026 -12.0705 -7.6367 0.0008 0.0010 0.0012 Low frequencies --- 5.9457 66.4688 103.6597 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.9596753 66.0693764 40.7392081 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 -- -2098.4024 66.4623 103.6567 Red. masses -- 1.1083 3.8972 2.5786 Frc consts -- 2.8754 0.0101 0.0163 IR Inten -- 788.1766 3.1879 2.6967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 0.18 0.00 -0.01 -0.05 2 1 0.00 0.00 0.00 0.15 0.03 0.21 -0.03 -0.02 -0.05 3 1 0.01 0.00 0.00 -0.05 -0.05 0.19 0.00 -0.01 -0.05 4 1 0.00 0.00 0.00 0.01 -0.06 0.28 0.00 0.01 -0.06 5 6 0.00 0.00 0.02 0.00 0.03 0.02 0.00 -0.02 -0.02 6 6 0.00 0.01 -0.06 0.00 0.03 0.00 0.01 0.01 -0.09 7 1 0.52 -0.37 0.76 -0.02 0.00 0.00 -0.05 0.04 -0.09 8 6 0.00 0.00 0.01 0.00 0.01 0.04 -0.02 0.05 -0.12 9 1 0.01 0.00 0.00 0.07 0.01 -0.06 0.03 0.00 -0.33 10 1 0.00 0.01 0.00 -0.12 0.08 0.04 -0.19 0.24 -0.11 11 6 0.00 0.00 0.00 0.07 -0.08 0.21 0.08 -0.07 0.16 12 1 0.00 0.00 0.00 0.01 -0.05 0.36 0.07 0.04 0.49 13 1 0.00 0.00 0.00 0.05 -0.06 0.21 0.00 0.04 0.04 14 1 0.00 0.00 0.00 0.19 -0.20 0.21 0.26 -0.38 0.15 15 6 0.00 0.00 0.00 0.03 0.15 -0.04 0.06 -0.09 0.03 16 1 0.00 0.00 0.00 0.01 0.18 -0.16 -0.01 -0.04 -0.01 17 1 0.00 0.00 -0.01 0.08 0.25 0.02 0.20 -0.10 -0.01 18 1 0.00 0.01 0.02 0.02 0.13 -0.03 0.03 -0.18 0.15 19 8 0.02 -0.01 -0.02 -0.08 -0.06 -0.05 -0.04 0.03 0.02 20 8 -0.04 0.03 0.00 -0.08 -0.12 -0.02 -0.09 0.06 -0.03 21 8 0.00 -0.01 0.01 -0.02 0.00 -0.07 0.07 0.05 -0.07 22 8 0.00 0.00 0.00 0.06 0.06 -0.24 -0.05 -0.01 0.13 23 1 0.00 0.00 0.00 0.09 0.17 -0.26 -0.10 -0.13 0.11 4 5 6 A A A Frequencies -- 137.0815 184.5054 192.4625 Red. masses -- 3.1776 1.1405 1.1519 Frc consts -- 0.0352 0.0229 0.0251 IR Inten -- 1.1222 49.5106 53.9494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.05 0.02 0.00 -0.01 0.03 -0.03 0.03 2 1 -0.06 0.05 0.08 -0.02 0.05 0.05 0.12 -0.06 -0.03 3 1 -0.08 -0.02 0.07 0.09 -0.06 0.03 -0.02 0.03 -0.01 4 1 0.00 0.09 0.06 0.01 -0.01 -0.10 0.02 -0.07 0.12 5 6 0.04 -0.02 -0.01 0.00 0.01 -0.01 0.01 0.00 0.01 6 6 0.04 -0.03 -0.04 -0.01 0.01 -0.02 0.01 0.01 -0.01 7 1 0.05 0.00 -0.04 -0.02 0.00 -0.03 0.00 0.02 0.00 8 6 -0.01 -0.03 0.09 0.00 -0.01 0.01 0.02 0.00 0.00 9 1 -0.08 -0.01 0.24 0.01 0.00 0.05 0.02 0.00 0.00 10 1 -0.02 -0.19 0.10 0.00 -0.05 0.02 0.02 0.00 0.00 11 6 0.02 0.23 0.08 0.00 0.00 0.01 0.02 0.01 0.00 12 1 0.09 0.18 -0.16 -0.06 -0.07 -0.13 0.05 0.03 0.04 13 1 -0.05 0.21 0.31 0.04 -0.08 0.14 0.01 0.03 -0.03 14 1 0.06 0.51 0.07 0.01 0.17 0.00 0.02 -0.04 0.00 15 6 0.09 0.02 -0.02 0.04 0.00 0.01 -0.05 0.02 -0.01 16 1 0.04 0.05 -0.09 -0.16 0.15 -0.17 0.18 -0.16 0.19 17 1 0.17 0.06 -0.01 0.38 0.09 0.00 -0.44 -0.09 0.00 18 1 0.07 -0.03 0.04 -0.02 -0.26 0.22 0.03 0.31 -0.26 19 8 0.02 -0.05 -0.03 -0.01 0.01 -0.01 -0.02 -0.01 0.01 20 8 0.00 -0.07 -0.03 -0.02 0.01 -0.01 -0.01 0.01 0.01 21 8 0.08 -0.05 -0.14 -0.05 0.01 0.03 0.02 0.00 -0.04 22 8 -0.20 -0.03 0.06 0.02 0.00 -0.04 -0.04 0.01 -0.02 23 1 -0.34 -0.16 -0.08 0.26 -0.38 0.56 0.14 -0.43 0.52 7 8 9 A A A Frequencies -- 201.4283 225.4133 240.1455 Red. masses -- 1.4636 2.9271 4.9940 Frc consts -- 0.0350 0.0876 0.1697 IR Inten -- 3.1179 2.1380 1.6782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 -0.11 0.14 -0.05 -0.01 -0.03 0.13 2 1 -0.10 0.04 0.03 -0.18 0.09 -0.08 0.02 0.09 0.24 3 1 -0.02 0.00 0.02 -0.14 0.16 -0.07 0.03 -0.17 0.21 4 1 -0.02 0.08 -0.04 -0.07 0.22 -0.05 -0.04 -0.08 0.07 5 6 0.01 -0.01 0.02 0.00 0.03 0.00 -0.04 0.00 0.00 6 6 0.00 -0.03 0.03 -0.02 -0.07 -0.04 -0.05 -0.08 -0.06 7 1 0.03 -0.06 0.05 -0.11 -0.11 -0.07 -0.03 0.08 -0.05 8 6 -0.04 0.02 -0.02 -0.07 -0.02 -0.06 -0.08 -0.10 0.03 9 1 -0.10 -0.03 -0.10 -0.10 -0.05 -0.09 -0.10 -0.08 0.09 10 1 -0.04 0.12 -0.03 -0.13 0.01 -0.05 -0.09 -0.18 0.03 11 6 -0.04 0.07 -0.02 0.00 0.09 0.06 -0.08 -0.01 0.01 12 1 0.21 0.32 0.36 -0.02 0.05 -0.03 0.05 0.08 0.09 13 1 -0.21 0.36 -0.42 -0.06 0.06 0.27 -0.16 0.11 -0.10 14 1 -0.11 -0.42 -0.01 0.13 0.26 0.05 -0.12 -0.12 0.01 15 6 0.03 0.00 0.02 0.09 0.01 0.03 -0.04 0.19 -0.10 16 1 -0.04 0.05 -0.04 0.34 -0.17 0.21 -0.10 0.25 -0.31 17 1 0.14 0.04 0.02 -0.21 -0.14 -0.01 0.02 0.39 0.03 18 1 0.01 -0.08 0.09 0.17 0.32 -0.07 -0.06 0.12 -0.14 19 8 0.06 -0.01 0.01 0.07 0.06 0.01 -0.05 0.04 0.03 20 8 0.07 -0.03 0.02 -0.13 -0.08 -0.01 0.08 0.26 -0.02 21 8 -0.02 -0.05 0.01 -0.03 -0.04 0.04 0.07 -0.07 -0.11 22 8 -0.03 0.00 -0.08 0.17 -0.11 -0.01 0.15 -0.24 0.09 23 1 0.06 -0.14 0.14 0.25 -0.02 0.06 0.11 -0.13 -0.04 10 11 12 A A A Frequencies -- 251.2985 278.1757 293.1807 Red. masses -- 1.9528 1.6925 2.3709 Frc consts -- 0.0727 0.0772 0.1201 IR Inten -- 0.5380 1.7011 8.5870 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.07 0.06 0.00 -0.07 0.13 -0.07 0.02 2 1 0.39 -0.24 -0.18 0.32 -0.19 -0.30 -0.05 0.18 0.29 3 1 -0.31 0.21 -0.12 -0.10 0.27 -0.24 0.40 -0.36 0.22 4 1 0.00 -0.16 0.56 0.03 -0.12 0.26 0.10 -0.09 -0.36 5 6 0.00 -0.02 -0.03 0.00 0.04 -0.02 0.04 0.01 -0.02 6 6 -0.02 -0.02 -0.03 0.01 0.02 -0.01 0.02 -0.01 -0.03 7 1 0.03 -0.01 -0.02 -0.05 0.04 -0.05 -0.06 0.01 -0.07 8 6 -0.05 0.02 -0.06 0.05 -0.07 0.11 0.05 -0.03 -0.05 9 1 -0.07 -0.01 -0.14 0.07 0.00 0.30 0.03 -0.04 -0.04 10 1 -0.10 0.10 -0.06 0.11 -0.26 0.11 0.04 -0.03 -0.05 11 6 -0.02 0.04 0.02 0.02 0.01 -0.01 0.11 0.09 0.00 12 1 -0.06 0.01 -0.02 0.21 0.15 0.14 0.22 0.17 0.07 13 1 -0.03 0.00 0.13 -0.07 0.19 -0.27 -0.02 0.20 0.00 14 1 0.06 0.12 0.01 -0.12 -0.24 0.00 0.16 0.04 0.00 15 6 0.12 -0.03 0.00 0.01 0.02 -0.02 0.00 -0.01 -0.02 16 1 0.19 -0.09 0.02 -0.04 0.06 -0.05 0.06 -0.06 0.08 17 1 0.11 -0.09 -0.04 0.10 0.04 -0.02 -0.15 -0.06 -0.02 18 1 0.14 0.05 0.07 0.00 -0.04 0.04 0.02 0.08 -0.12 19 8 -0.03 -0.02 -0.04 -0.02 0.04 -0.02 -0.03 0.03 0.01 20 8 0.10 0.08 -0.03 -0.12 -0.03 -0.02 -0.06 0.06 -0.02 21 8 -0.10 -0.01 0.08 -0.03 0.01 0.02 -0.16 -0.04 0.10 22 8 -0.02 0.00 0.00 0.02 -0.03 0.04 -0.05 -0.04 -0.01 23 1 0.00 0.08 -0.02 0.01 0.04 -0.02 -0.06 0.19 -0.17 13 14 15 A A A Frequencies -- 302.5457 355.9421 384.4135 Red. masses -- 2.0600 3.2409 2.6011 Frc consts -- 0.1111 0.2419 0.2265 IR Inten -- 2.6242 0.8415 1.6946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.04 -0.23 0.05 0.04 0.02 0.06 0.17 2 1 -0.24 0.19 0.23 -0.28 -0.02 -0.02 0.23 0.19 0.26 3 1 0.04 -0.22 0.17 -0.42 0.09 -0.02 -0.15 -0.09 0.22 4 1 -0.03 0.13 -0.20 -0.16 0.23 0.17 0.01 -0.01 0.35 5 6 -0.01 -0.01 -0.05 -0.07 -0.04 -0.01 0.01 0.09 -0.05 6 6 -0.01 0.05 -0.03 0.03 -0.01 0.00 -0.01 0.02 -0.05 7 1 0.05 0.08 -0.03 0.02 0.03 0.02 -0.01 -0.03 -0.06 8 6 0.00 -0.02 0.12 0.16 -0.06 -0.03 0.00 -0.01 0.00 9 1 0.04 0.05 0.28 0.18 -0.02 0.05 0.00 0.01 0.06 10 1 0.05 -0.21 0.12 0.20 -0.11 -0.03 -0.02 -0.09 0.00 11 6 -0.06 -0.04 0.00 0.23 0.06 -0.03 0.00 -0.01 0.00 12 1 0.01 0.02 0.08 0.35 0.12 -0.01 0.01 0.00 0.02 13 1 -0.05 0.02 -0.20 0.10 0.15 0.01 -0.01 0.01 -0.02 14 1 -0.19 -0.20 0.01 0.29 0.06 -0.03 -0.01 -0.04 0.00 15 6 0.14 -0.08 0.02 -0.10 -0.04 -0.01 -0.15 -0.13 0.06 16 1 0.34 -0.23 0.17 -0.18 0.02 -0.07 -0.31 -0.05 0.32 17 1 -0.01 -0.26 -0.08 0.02 0.00 -0.01 -0.08 -0.31 -0.09 18 1 0.21 0.16 0.06 -0.13 -0.16 0.04 -0.20 -0.35 0.08 19 8 -0.08 -0.04 -0.08 -0.12 -0.07 -0.02 0.12 0.10 -0.07 20 8 0.03 0.02 -0.06 0.05 0.05 0.00 0.01 -0.04 -0.07 21 8 -0.01 0.06 0.00 -0.01 0.00 0.05 -0.02 0.02 -0.04 22 8 0.04 0.04 0.02 0.05 0.01 -0.01 0.02 -0.04 0.02 23 1 0.05 0.04 0.05 0.10 0.00 0.07 0.02 -0.01 0.00 16 17 18 A A A Frequencies -- 437.4588 538.7841 563.0931 Red. masses -- 4.8394 3.2565 4.0043 Frc consts -- 0.5457 0.5570 0.7481 IR Inten -- 3.8383 2.6475 1.8297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.10 0.08 -0.06 -0.16 -0.03 -0.11 -0.12 0.00 2 1 -0.07 0.00 0.17 0.10 -0.09 0.01 0.00 -0.01 0.08 3 1 -0.35 -0.26 0.13 0.13 -0.19 0.01 -0.20 -0.24 0.05 4 1 -0.06 0.02 0.22 -0.16 -0.43 -0.09 -0.12 -0.14 0.09 5 6 0.04 -0.16 -0.08 -0.18 0.02 0.01 -0.07 -0.03 -0.08 6 6 0.06 -0.08 -0.06 -0.15 0.02 -0.05 -0.01 0.13 0.08 7 1 -0.09 -0.04 -0.21 -0.05 -0.11 0.06 0.12 0.16 0.09 8 6 -0.03 -0.05 0.03 -0.01 -0.14 -0.07 0.11 0.24 0.11 9 1 -0.03 -0.02 0.13 0.08 -0.03 0.14 0.14 0.20 -0.05 10 1 -0.04 -0.18 0.03 0.02 -0.35 -0.07 0.17 0.41 0.09 11 6 -0.04 -0.02 0.01 0.07 0.00 -0.01 0.05 0.02 -0.02 12 1 -0.01 0.00 0.01 0.22 0.09 0.03 -0.12 -0.06 -0.03 13 1 -0.06 0.01 -0.03 -0.13 0.13 0.13 0.27 -0.11 -0.16 14 1 -0.08 -0.04 0.01 0.23 0.05 -0.01 -0.10 -0.04 -0.01 15 6 0.02 -0.04 -0.21 0.02 0.06 0.07 0.05 -0.05 -0.12 16 1 -0.01 -0.01 -0.38 0.19 -0.04 -0.05 0.17 -0.12 -0.23 17 1 -0.02 0.15 -0.07 0.10 0.04 0.04 0.10 -0.03 -0.12 18 1 0.02 -0.04 -0.34 0.07 0.24 0.26 0.09 0.09 0.00 19 8 0.21 0.04 0.13 0.10 0.07 0.02 0.08 0.07 0.04 20 8 -0.15 0.09 -0.05 0.08 -0.07 0.06 -0.03 -0.04 0.08 21 8 0.06 0.03 0.13 -0.02 0.12 -0.08 -0.10 0.01 -0.09 22 8 -0.01 0.20 -0.02 0.02 0.07 0.03 -0.01 -0.19 0.00 23 1 0.00 0.09 0.07 0.01 0.07 0.02 0.03 -0.06 -0.02 19 20 21 A A A Frequencies -- 592.6463 654.8532 770.6972 Red. masses -- 4.0153 5.3352 2.2361 Frc consts -- 0.8309 1.3480 0.7826 IR Inten -- 6.7300 5.9596 3.7023 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.01 -0.08 -0.12 0.00 0.05 0.05 0.02 2 1 -0.22 -0.09 -0.09 -0.26 -0.30 -0.14 -0.03 0.00 -0.01 3 1 -0.09 0.18 -0.07 0.05 0.07 -0.09 0.02 0.10 -0.01 4 1 0.14 0.36 0.00 -0.07 -0.07 -0.13 0.09 0.14 0.01 5 6 0.18 -0.10 0.08 0.00 -0.09 0.15 0.03 -0.03 0.03 6 6 -0.02 0.09 -0.20 0.01 0.03 0.01 -0.13 0.03 0.17 7 1 0.11 0.04 -0.11 -0.07 0.01 -0.21 0.04 0.05 0.11 8 6 -0.02 0.01 -0.03 0.05 0.11 0.06 0.01 -0.12 0.05 9 1 0.04 0.12 0.24 0.05 0.11 0.06 0.10 -0.23 -0.44 10 1 -0.06 -0.34 -0.02 0.06 0.09 0.05 -0.09 0.45 0.03 11 6 -0.03 0.00 0.01 0.02 0.01 0.00 0.03 -0.03 0.00 12 1 -0.06 0.01 0.09 -0.08 -0.03 0.00 0.39 0.05 -0.25 13 1 -0.02 0.00 -0.01 0.16 -0.07 -0.10 -0.21 0.16 0.03 14 1 0.03 -0.07 0.01 -0.07 -0.05 0.01 -0.12 0.21 0.01 15 6 -0.01 -0.02 -0.02 -0.05 0.13 0.27 0.02 -0.05 -0.06 16 1 -0.17 0.09 -0.07 -0.03 0.13 0.20 0.03 -0.05 -0.10 17 1 -0.15 0.18 0.15 -0.08 0.21 0.34 0.02 -0.03 -0.04 18 1 -0.05 -0.15 -0.34 -0.05 0.16 0.23 0.02 -0.05 -0.08 19 8 0.04 -0.12 0.12 0.17 -0.12 -0.03 0.03 -0.04 0.01 20 8 0.06 -0.05 0.08 -0.05 0.09 -0.33 -0.03 0.03 -0.07 21 8 -0.20 0.15 -0.11 -0.05 0.00 0.00 -0.04 0.06 -0.08 22 8 0.03 -0.04 0.04 -0.01 -0.04 -0.01 0.02 0.02 0.02 23 1 0.08 0.12 0.02 0.02 0.01 0.01 0.04 0.04 0.04 22 23 24 A A A Frequencies -- 811.4195 867.1706 938.8569 Red. masses -- 1.7821 3.2666 1.9948 Frc consts -- 0.6913 1.4473 1.0360 IR Inten -- 6.5109 2.3069 8.2012 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.02 -0.04 -0.13 0.01 -0.05 -0.10 -0.03 2 1 0.01 0.02 -0.01 -0.32 -0.23 -0.03 -0.15 -0.10 -0.01 3 1 0.07 0.10 0.00 -0.22 -0.10 -0.04 -0.21 -0.14 -0.03 4 1 0.06 0.08 0.00 0.08 0.19 0.02 0.01 0.05 0.01 5 6 0.00 -0.02 0.02 0.16 -0.09 0.09 0.08 0.08 -0.07 6 6 -0.13 0.03 0.15 -0.03 0.04 0.06 0.09 0.06 0.07 7 1 -0.04 -0.05 0.10 0.08 0.08 0.10 0.16 0.20 0.03 8 6 -0.03 0.05 -0.07 -0.01 -0.03 -0.03 0.04 -0.06 -0.05 9 1 -0.08 0.18 0.42 0.01 -0.01 0.02 0.00 -0.08 -0.05 10 1 0.36 -0.34 -0.08 0.07 -0.03 -0.03 0.27 0.04 -0.07 11 6 0.01 0.01 -0.04 -0.03 -0.01 -0.01 -0.12 -0.02 -0.01 12 1 -0.21 0.03 0.29 0.03 0.03 0.04 -0.01 0.08 0.14 13 1 -0.01 -0.05 0.20 -0.13 0.04 0.10 -0.38 0.09 0.28 14 1 0.45 -0.13 -0.06 0.10 0.02 -0.01 0.21 0.05 -0.02 15 6 0.01 -0.04 -0.06 0.05 -0.05 0.06 0.01 0.10 0.00 16 1 0.04 -0.06 -0.10 -0.12 0.09 -0.12 -0.09 0.13 0.43 17 1 0.04 -0.04 -0.07 -0.18 0.32 0.37 0.04 -0.24 -0.25 18 1 0.02 -0.02 -0.03 0.03 -0.11 -0.41 -0.05 -0.11 0.12 19 8 0.02 -0.03 0.01 -0.07 0.25 -0.15 0.02 -0.06 0.01 20 8 -0.02 0.02 -0.05 0.01 -0.04 0.01 -0.03 0.02 0.03 21 8 0.03 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.03 -0.01 22 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.01 23 1 -0.01 -0.04 0.00 0.00 -0.02 0.01 0.02 0.01 0.01 25 26 27 A A A Frequencies -- 951.8095 963.6678 998.4277 Red. masses -- 1.4495 4.1371 2.2951 Frc consts -- 0.7737 2.2636 1.3480 IR Inten -- 2.4974 22.3413 1.8299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.10 0.00 0.03 0.04 0.00 0.05 0.07 2 1 -0.21 -0.37 -0.19 -0.04 -0.08 -0.05 -0.02 -0.11 -0.08 3 1 0.35 0.35 -0.05 0.17 0.17 -0.01 0.30 0.28 0.00 4 1 -0.13 -0.18 -0.25 -0.02 -0.02 -0.08 -0.07 -0.10 -0.12 5 6 0.01 0.05 0.08 -0.04 -0.02 0.06 -0.08 -0.03 0.09 6 6 -0.02 -0.02 -0.01 -0.01 0.11 -0.07 0.13 0.02 -0.04 7 1 -0.08 -0.07 -0.01 -0.05 -0.03 -0.07 0.03 0.12 -0.05 8 6 -0.01 0.01 0.01 0.03 -0.01 -0.05 0.13 -0.01 -0.03 9 1 -0.03 0.00 0.01 0.42 0.16 -0.02 0.17 -0.02 -0.09 10 1 -0.09 -0.01 0.02 -0.16 -0.14 -0.03 0.33 0.10 -0.05 11 6 0.03 0.01 0.00 -0.06 -0.07 0.05 -0.15 0.00 0.03 12 1 -0.02 -0.03 -0.04 0.34 0.05 -0.18 -0.10 0.07 0.14 13 1 0.12 -0.03 -0.08 -0.36 0.19 0.05 -0.32 0.07 0.21 14 1 -0.07 -0.02 0.01 -0.21 0.21 0.05 0.05 0.05 0.02 15 6 0.06 0.01 -0.10 -0.01 -0.04 -0.03 -0.06 -0.08 -0.04 16 1 -0.11 0.08 0.27 0.06 -0.08 -0.16 0.18 -0.21 -0.39 17 1 -0.02 -0.26 -0.28 0.02 0.01 0.00 0.09 0.08 0.04 18 1 -0.02 -0.27 -0.14 0.01 0.04 0.00 0.02 0.20 0.15 19 8 0.01 0.02 -0.01 0.02 0.00 -0.01 0.01 0.03 -0.03 20 8 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 21 8 0.00 -0.01 -0.01 0.16 0.18 0.19 -0.06 -0.06 -0.04 22 8 0.01 0.01 0.01 -0.13 -0.22 -0.14 0.03 0.05 0.04 23 1 -0.01 0.00 0.00 0.02 0.00 -0.07 -0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1020.2354 1029.5693 1054.8206 Red. masses -- 1.6646 2.7571 2.1889 Frc consts -- 1.0209 1.7219 1.4350 IR Inten -- 8.0301 3.3007 14.2191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 -0.03 0.05 -0.07 0.00 0.01 -0.01 0.03 2 1 0.33 0.18 0.02 -0.26 -0.11 0.01 -0.12 -0.10 -0.03 3 1 0.17 -0.07 0.07 -0.25 -0.03 -0.06 0.02 0.10 -0.03 4 1 -0.26 -0.42 -0.02 0.20 0.33 0.03 0.03 0.07 -0.04 5 6 -0.01 0.04 -0.02 0.01 0.04 -0.02 -0.02 0.02 0.01 6 6 0.00 0.00 0.00 -0.03 0.05 -0.01 0.11 -0.04 0.01 7 1 0.10 0.01 0.07 -0.13 -0.31 0.15 0.18 0.13 0.09 8 6 0.03 0.01 0.00 0.04 0.04 -0.06 -0.03 -0.10 0.06 9 1 0.08 0.02 -0.02 0.29 0.17 0.04 -0.53 -0.36 -0.12 10 1 0.12 0.06 -0.01 -0.13 -0.17 -0.04 0.05 0.15 0.04 11 6 -0.04 -0.02 0.00 -0.03 -0.01 0.06 0.02 0.06 -0.05 12 1 0.04 0.03 0.04 0.10 -0.01 -0.11 -0.31 -0.02 0.18 13 1 -0.15 0.04 0.10 -0.07 0.07 -0.07 0.23 -0.16 0.03 14 1 0.07 0.04 -0.01 -0.25 0.09 0.07 0.21 -0.19 -0.06 15 6 0.09 -0.02 0.03 -0.04 0.03 -0.05 -0.03 -0.02 -0.02 16 1 -0.21 0.17 0.06 0.10 -0.07 0.03 0.08 -0.08 -0.13 17 1 -0.20 0.12 0.19 0.13 -0.16 -0.22 0.06 0.01 -0.02 18 1 0.02 -0.24 -0.46 -0.02 0.09 0.23 0.01 0.12 0.11 19 8 -0.05 0.01 0.11 -0.08 0.09 0.19 -0.05 0.07 0.09 20 8 0.04 -0.04 -0.09 0.08 -0.08 -0.15 0.04 -0.06 -0.09 21 8 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.13 0.01 22 8 0.00 0.00 0.00 0.02 0.03 0.02 -0.03 -0.06 -0.03 23 1 0.00 0.00 0.00 -0.03 -0.04 -0.01 0.06 0.09 0.02 31 32 33 A A A Frequencies -- 1086.7309 1132.9751 1175.5361 Red. masses -- 2.0632 1.5970 1.9525 Frc consts -- 1.4356 1.2078 1.5897 IR Inten -- 11.7030 12.5525 8.6772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 -0.04 0.01 0.00 -0.07 0.00 -0.05 2 1 0.03 0.07 0.04 0.09 0.03 -0.01 0.12 0.09 0.02 3 1 -0.10 -0.11 0.01 0.09 0.00 0.03 -0.04 -0.19 0.05 4 1 0.00 0.00 0.05 -0.10 -0.14 -0.01 -0.14 -0.23 0.06 5 6 0.01 0.03 0.02 0.02 0.01 0.01 0.08 0.07 0.11 6 6 -0.04 -0.07 0.06 0.03 0.11 0.08 0.15 0.08 0.07 7 1 -0.34 -0.43 0.07 0.42 0.53 0.02 -0.48 -0.54 0.10 8 6 0.17 -0.07 -0.08 -0.02 -0.07 -0.13 -0.08 0.01 -0.01 9 1 0.05 -0.11 -0.06 -0.07 -0.03 0.05 -0.24 -0.03 0.08 10 1 0.14 -0.05 -0.08 -0.30 -0.32 -0.09 -0.21 -0.16 0.01 11 6 -0.08 0.11 0.10 0.02 0.04 0.06 0.03 -0.05 -0.02 12 1 -0.42 -0.06 0.05 -0.10 -0.08 -0.12 0.16 0.00 -0.05 13 1 0.29 -0.11 -0.16 0.20 -0.03 -0.21 -0.10 0.05 0.02 14 1 -0.40 -0.12 0.12 -0.31 -0.04 0.08 0.02 0.06 -0.02 15 6 0.03 -0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.04 -0.04 16 1 -0.04 0.04 0.02 0.04 -0.04 -0.07 0.10 -0.11 -0.16 17 1 -0.04 0.01 0.03 0.04 0.02 0.02 0.10 0.01 -0.03 18 1 0.00 -0.08 -0.12 0.01 0.06 0.03 0.02 0.10 0.04 19 8 0.00 -0.02 -0.03 0.01 -0.02 0.00 -0.01 -0.02 -0.02 20 8 0.00 0.03 0.02 -0.02 0.00 -0.01 0.00 0.02 -0.01 21 8 0.00 0.08 -0.02 0.00 -0.04 0.00 -0.03 0.01 -0.04 22 8 -0.01 -0.02 -0.01 0.01 0.00 0.01 0.00 -0.01 0.01 23 1 0.03 0.06 0.02 -0.01 -0.03 0.00 0.02 0.03 0.01 34 35 36 A A A Frequencies -- 1184.4230 1227.8870 1260.3178 Red. masses -- 2.3698 2.7832 2.7108 Frc consts -- 1.9588 2.4724 2.5369 IR Inten -- 6.0496 52.9488 28.7102 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.07 0.00 -0.01 -0.06 -0.09 0.00 0.07 2 1 -0.33 -0.24 -0.05 0.04 0.11 0.06 0.04 -0.25 -0.19 3 1 -0.10 0.23 -0.10 -0.13 -0.17 0.01 0.18 0.06 0.06 4 1 0.15 0.25 -0.14 0.02 0.02 0.12 -0.20 -0.28 -0.22 5 6 -0.13 0.18 -0.15 -0.02 0.05 0.13 0.26 0.11 -0.15 6 6 0.06 0.08 0.03 -0.10 0.23 -0.11 -0.12 -0.04 -0.01 7 1 -0.13 -0.15 0.06 -0.14 -0.04 -0.13 0.04 -0.11 -0.05 8 6 -0.03 -0.02 -0.01 0.03 -0.13 0.09 0.01 -0.01 0.04 9 1 -0.07 -0.03 0.01 0.21 -0.15 -0.25 0.28 0.07 -0.05 10 1 -0.11 -0.05 0.00 -0.28 0.24 0.09 -0.05 0.11 0.04 11 6 0.01 0.00 0.00 -0.02 0.09 -0.08 -0.01 0.03 -0.03 12 1 0.00 -0.01 -0.01 -0.36 0.04 0.24 -0.10 0.03 0.08 13 1 0.00 0.00 0.00 0.13 -0.13 0.14 0.06 -0.05 0.04 14 1 0.00 -0.01 0.00 0.26 -0.22 -0.09 0.11 -0.07 -0.03 15 6 0.06 -0.10 0.07 0.02 -0.01 -0.03 -0.11 -0.05 0.05 16 1 -0.16 0.09 -0.28 0.02 -0.01 -0.06 0.15 -0.18 -0.25 17 1 -0.18 0.24 0.35 0.00 -0.10 -0.09 0.22 0.18 0.13 18 1 0.08 0.03 -0.36 0.00 -0.09 -0.10 0.01 0.36 0.17 19 8 0.04 -0.07 0.01 0.02 -0.03 0.00 -0.02 -0.02 0.02 20 8 -0.01 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.02 21 8 0.00 -0.03 0.00 0.05 -0.10 0.06 0.02 0.00 0.01 22 8 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 23 1 -0.02 -0.03 -0.01 -0.11 -0.17 -0.08 -0.02 -0.02 -0.02 37 38 39 A A A Frequencies -- 1289.0408 1322.4737 1379.9696 Red. masses -- 2.5941 1.3636 1.5432 Frc consts -- 2.5396 1.4051 1.7315 IR Inten -- 6.2042 22.0222 3.6954 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.07 -0.01 0.01 0.01 0.00 0.01 0.00 2 1 -0.20 0.05 0.09 0.05 -0.03 -0.03 -0.01 0.00 0.00 3 1 -0.30 -0.23 -0.02 0.05 0.01 0.02 -0.01 0.01 0.00 4 1 0.02 -0.04 0.17 -0.02 0.00 -0.04 -0.01 -0.02 0.00 5 6 0.01 0.25 0.19 0.02 -0.02 -0.03 -0.01 -0.02 0.00 6 6 -0.05 -0.14 -0.06 -0.03 0.11 -0.06 0.09 0.00 0.03 7 1 0.28 0.41 -0.09 -0.09 -0.13 -0.06 -0.05 -0.05 0.05 8 6 -0.04 0.04 0.00 -0.06 -0.03 -0.02 -0.17 -0.07 0.00 9 1 0.02 0.09 0.06 -0.38 -0.13 0.06 0.75 0.27 -0.08 10 1 0.38 0.08 -0.04 0.74 0.24 -0.08 0.34 0.10 -0.04 11 6 0.01 -0.02 0.04 0.04 -0.01 0.07 0.01 0.06 0.01 12 1 0.12 -0.02 -0.10 0.07 -0.08 -0.16 -0.06 -0.02 -0.11 13 1 0.02 0.02 -0.09 0.03 0.06 -0.13 0.20 -0.08 -0.06 14 1 -0.04 0.06 0.03 -0.20 0.04 0.08 0.05 -0.19 0.00 15 6 -0.01 -0.06 -0.03 -0.01 0.00 0.01 0.00 0.01 0.01 16 1 0.08 -0.10 -0.30 0.01 -0.01 0.03 0.02 0.00 -0.01 17 1 0.11 -0.05 -0.06 0.04 0.03 0.01 -0.04 -0.03 -0.02 18 1 0.02 0.02 -0.21 0.00 0.02 0.01 -0.02 -0.07 -0.01 19 8 0.01 -0.05 0.00 0.00 0.00 0.01 0.00 0.01 0.00 20 8 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 21 8 0.01 0.01 0.01 0.01 -0.03 0.03 -0.01 0.01 -0.02 22 8 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 23 1 0.03 0.05 0.02 -0.10 -0.15 -0.08 0.12 0.19 0.10 40 41 42 A A A Frequencies -- 1411.0629 1417.8087 1420.9026 Red. masses -- 1.3087 1.1956 1.2327 Frc consts -- 1.5353 1.4160 1.4663 IR Inten -- 16.4606 54.1474 12.3792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 2 1 0.25 0.22 0.20 0.02 0.00 0.00 -0.02 -0.04 -0.04 3 1 0.23 0.23 -0.13 0.00 -0.01 0.00 -0.03 -0.05 0.03 4 1 0.10 0.31 0.06 0.01 0.03 0.00 -0.01 -0.03 -0.02 5 6 0.01 0.04 0.03 0.00 0.00 0.01 0.00 -0.01 -0.01 6 6 0.00 -0.01 0.00 0.03 -0.04 0.03 0.00 0.01 0.01 7 1 0.00 0.02 -0.01 0.00 0.02 0.03 -0.01 -0.02 0.01 8 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 -0.01 9 1 0.05 0.02 0.02 0.17 0.07 -0.02 -0.06 -0.03 -0.01 10 1 0.01 0.04 0.00 -0.01 -0.02 0.00 -0.04 -0.04 0.00 11 6 -0.02 0.01 0.01 0.03 0.01 -0.01 -0.12 0.01 0.05 12 1 0.08 0.03 -0.06 -0.11 -0.04 0.04 0.44 0.14 -0.29 13 1 0.08 -0.06 -0.06 -0.07 0.05 0.06 0.37 -0.26 -0.30 14 1 0.11 -0.02 0.00 -0.09 -0.03 -0.01 0.54 -0.05 0.00 15 6 0.02 -0.06 -0.10 0.00 0.00 0.00 0.00 0.01 0.02 16 1 -0.16 0.03 0.36 0.01 0.00 -0.01 0.02 0.00 -0.08 17 1 -0.14 0.37 0.26 -0.02 -0.01 0.00 0.02 -0.08 -0.05 18 1 0.07 0.13 0.38 0.00 -0.02 0.01 -0.01 -0.02 -0.07 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.04 0.06 0.02 -0.01 0.01 0.01 22 8 0.00 0.00 0.00 0.05 0.01 -0.01 0.01 0.00 0.00 23 1 -0.01 -0.01 -0.01 -0.47 -0.73 -0.39 -0.11 -0.17 -0.09 43 44 45 A A A Frequencies -- 1426.7653 1479.9664 1481.6313 Red. masses -- 1.2350 1.0722 1.0506 Frc consts -- 1.4812 1.3836 1.3588 IR Inten -- 12.4280 4.3922 1.1164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 0.00 0.00 0.01 -0.01 0.03 -0.01 -0.02 2 1 0.36 0.23 0.21 -0.03 -0.04 -0.04 -0.35 0.21 0.25 3 1 0.27 0.30 -0.14 0.10 -0.06 0.04 0.01 0.26 -0.15 4 1 0.12 0.39 -0.01 0.01 0.03 0.11 -0.07 -0.28 0.21 5 6 0.02 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.02 6 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 7 1 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 8 6 0.00 0.01 0.00 0.02 -0.05 -0.05 0.00 -0.01 -0.01 9 1 -0.01 0.00 -0.01 -0.01 0.18 0.63 0.01 0.02 0.07 10 1 0.00 -0.03 0.00 -0.21 0.58 -0.03 -0.04 0.06 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 -0.01 -0.03 -0.08 0.01 0.00 -0.02 13 1 -0.01 0.00 0.01 -0.04 0.02 0.03 0.00 -0.01 0.02 14 1 -0.01 0.01 0.00 0.02 -0.08 0.00 0.01 -0.03 0.00 15 6 -0.02 0.03 0.08 0.01 -0.01 0.01 -0.04 -0.01 0.00 16 1 0.11 -0.03 -0.29 -0.19 0.13 -0.09 0.08 -0.10 0.35 17 1 0.19 -0.29 -0.22 -0.03 -0.14 -0.08 0.49 0.19 0.03 18 1 -0.04 -0.03 -0.36 0.06 0.19 0.01 0.00 0.10 -0.33 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.02 0.01 0.00 0.01 0.00 -0.02 -0.03 -0.02 46 47 48 A A A Frequencies -- 1494.7524 1501.9007 1505.9276 Red. masses -- 1.0488 1.0577 1.0383 Frc consts -- 1.3806 1.4057 1.3874 IR Inten -- 1.0176 5.7310 6.6889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 -0.02 0.02 0.01 0.00 0.00 0.00 2 1 -0.30 -0.06 -0.03 0.27 -0.26 -0.30 -0.05 0.05 0.05 3 1 0.46 -0.10 0.10 0.05 -0.34 0.20 -0.01 0.06 -0.04 4 1 0.03 0.02 0.55 0.09 0.30 -0.10 -0.02 -0.05 0.01 5 6 0.01 -0.01 -0.02 -0.04 0.00 0.02 0.01 0.00 0.00 6 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 7 1 -0.01 -0.02 0.00 -0.01 0.04 0.02 0.01 0.01 -0.01 8 6 -0.01 0.02 0.02 0.00 0.01 0.00 0.00 0.02 -0.01 9 1 0.02 -0.06 -0.23 0.03 0.00 -0.04 -0.08 -0.01 0.00 10 1 0.10 -0.20 0.01 0.01 -0.05 0.00 0.04 -0.03 -0.01 11 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.03 12 1 0.00 0.01 0.03 0.07 0.04 0.00 0.39 0.18 -0.08 13 1 0.02 -0.01 -0.01 0.03 -0.07 0.12 0.12 -0.30 0.59 14 1 -0.02 0.03 0.00 -0.08 -0.08 0.00 -0.35 -0.44 0.01 15 6 0.01 -0.02 0.01 -0.02 -0.03 -0.01 0.00 0.00 0.00 16 1 -0.29 0.20 -0.11 -0.09 0.01 0.31 0.01 0.00 -0.07 17 1 -0.05 -0.16 -0.08 0.43 0.12 -0.01 -0.09 -0.03 0.00 18 1 0.09 0.29 0.04 0.05 0.24 -0.30 -0.01 -0.04 0.07 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1512.4433 1521.2522 1790.2329 Red. masses -- 1.0527 1.0530 1.0449 Frc consts -- 1.4187 1.4358 1.9732 IR Inten -- 5.6231 14.6916 10.0924 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 -0.10 -0.13 -0.13 -0.01 0.00 0.00 3 1 0.01 0.00 0.00 0.36 -0.17 0.13 0.01 0.01 0.00 4 1 0.00 -0.01 0.01 0.06 0.16 0.35 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 -0.01 0.03 -0.02 0.02 -0.01 -0.01 6 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 7 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.59 0.52 0.62 8 6 -0.02 -0.03 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.06 0.04 0.09 -0.03 0.02 0.11 -0.01 0.00 0.00 10 1 0.03 0.10 -0.03 -0.06 0.09 0.00 0.01 0.01 0.00 11 6 -0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.19 0.28 0.59 0.00 -0.01 -0.03 0.00 0.00 0.00 13 1 0.31 -0.27 -0.06 -0.02 0.01 0.01 0.00 0.00 0.00 14 1 -0.22 0.52 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 16 1 0.02 -0.01 0.00 0.44 -0.29 0.04 0.00 0.00 -0.01 17 1 0.00 0.01 0.01 -0.05 0.20 0.14 -0.01 0.00 0.00 18 1 -0.01 -0.02 0.00 -0.15 -0.48 -0.01 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.01 0.01 0.01 52 53 54 A A A Frequencies -- 3038.2150 3056.5699 3063.0736 Red. masses -- 1.0678 1.0358 1.0361 Frc consts -- 5.8072 5.7017 5.7275 IR Inten -- 13.7686 26.2117 9.3253 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 0.01 0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.11 0.12 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.10 4 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.19 0.08 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.11 0.26 -0.10 0.00 0.01 -0.01 0.00 -0.01 0.00 10 1 0.07 0.02 0.94 0.00 0.00 0.03 0.00 0.00 -0.04 11 6 0.00 0.00 0.01 0.04 -0.01 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.20 0.46 -0.17 0.00 -0.01 0.00 13 1 -0.02 -0.03 -0.01 -0.32 -0.40 -0.15 0.01 0.01 0.00 14 1 -0.01 0.00 -0.08 0.05 0.00 0.66 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.04 16 1 -0.02 -0.03 0.00 -0.01 -0.01 0.00 -0.26 -0.38 -0.02 17 1 -0.01 0.02 -0.02 0.00 0.01 -0.01 -0.11 0.35 -0.47 18 1 0.02 0.00 0.00 0.01 0.00 0.00 0.57 -0.15 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 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 -- 3069.8157 3113.5998 3130.5797 Red. masses -- 1.0383 1.0943 1.1022 Frc consts -- 5.7647 6.2504 6.3645 IR Inten -- 19.9170 0.4805 23.4298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.08 0.36 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.06 0.17 0.34 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.64 -0.26 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.03 -0.06 0.04 -0.01 0.01 -0.02 9 1 0.00 0.00 0.00 -0.31 0.78 -0.26 0.07 -0.16 0.05 10 1 0.00 0.00 -0.02 -0.02 -0.02 -0.24 0.01 0.01 0.14 11 6 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.04 -0.03 -0.07 12 1 0.00 0.00 0.00 0.12 -0.29 0.10 0.04 -0.13 0.03 13 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.43 0.52 0.18 14 1 0.00 0.00 0.01 0.02 0.01 0.24 0.04 0.00 0.66 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.08 -0.12 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 17 1 -0.03 0.11 -0.14 0.01 -0.01 0.02 0.00 0.00 -0.01 18 1 0.16 -0.04 0.00 -0.01 0.00 0.00 -0.01 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 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 -- 3136.3595 3141.2345 3143.8675 Red. masses -- 1.1022 1.1019 1.1015 Frc consts -- 6.3880 6.4058 6.4145 IR Inten -- 2.8386 16.1692 19.8776 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 0.00 0.00 0.00 -0.05 0.06 -0.03 2 1 -0.04 0.21 -0.23 0.00 -0.03 0.03 0.08 -0.46 0.49 3 1 0.00 0.02 0.06 0.00 0.00 -0.01 0.01 -0.04 -0.12 4 1 -0.24 0.09 0.02 0.03 -0.01 0.00 0.55 -0.21 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.12 0.29 -0.10 0.01 -0.02 0.01 10 1 0.00 0.00 0.01 -0.01 -0.01 -0.10 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 -0.08 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.31 0.67 -0.24 0.02 -0.04 0.01 13 1 0.00 0.00 0.00 0.30 0.34 0.14 -0.01 -0.02 -0.01 14 1 0.00 0.00 0.00 -0.01 -0.02 -0.23 0.00 0.00 0.01 15 6 -0.06 0.04 -0.04 0.00 0.00 0.00 -0.03 0.02 -0.02 16 1 0.00 0.03 -0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 17 1 0.10 -0.36 0.49 0.01 -0.02 0.03 0.05 -0.16 0.23 18 1 0.64 -0.16 -0.01 0.00 0.00 0.00 0.29 -0.07 -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 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3155.9528 3181.6553 3822.0806 Red. masses -- 1.1020 1.1008 1.0684 Frc consts -- 6.4667 6.5653 9.1960 IR Inten -- 15.4444 5.4628 47.6733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.02 -0.09 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.05 -0.24 0.24 0.00 0.00 0.00 3 1 0.00 0.00 0.01 -0.12 0.41 0.80 0.00 0.00 0.00 4 1 0.01 0.00 0.00 -0.20 0.08 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.05 -0.02 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 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.06 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.49 0.72 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.08 0.20 -0.29 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.30 -0.09 0.00 -0.01 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 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.80 0.30 0.52 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1214.752661561.573841884.16912 X 0.99410 0.10090 -0.03972 Y -0.09678 0.99080 0.09464 Z 0.04890 -0.09024 0.99472 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07130 0.05547 0.04597 Rotational constants (GHZ): 1.48569 1.15572 0.95784 1 imaginary frequencies ignored. Zero-point vibrational energy 493383.2 (Joules/Mol) 117.92141 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.62 149.14 197.23 265.46 276.91 (Kelvin) 289.81 324.32 345.52 361.56 400.23 421.82 435.30 512.12 553.08 629.40 775.19 810.16 852.68 942.19 1108.86 1167.45 1247.66 1350.80 1369.44 1386.50 1436.51 1467.89 1481.32 1517.65 1563.56 1630.10 1691.33 1704.12 1766.65 1813.31 1854.64 1902.74 1985.47 2030.20 2039.91 2044.36 2052.79 2129.34 2131.73 2150.61 2160.90 2166.69 2176.07 2188.74 2575.74 4371.31 4397.72 4407.07 4416.77 4479.77 4504.20 4512.52 4519.53 4523.32 4540.71 4577.69 5499.11 Zero-point correction= 0.187920 (Hartree/Particle) Thermal correction to Energy= 0.199790 Thermal correction to Enthalpy= 0.200734 Thermal correction to Gibbs Free Energy= 0.150579 Sum of electronic and zero-point Energies= -536.941249 Sum of electronic and thermal Energies= -536.929378 Sum of electronic and thermal Enthalpies= -536.928434 Sum of electronic and thermal Free Energies= -536.978589 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.370 43.723 105.560 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.659 Vibrational 123.593 37.761 33.615 Vibration 1 0.598 1.970 4.255 Vibration 2 0.605 1.946 3.384 Vibration 3 0.614 1.916 2.844 Vibration 4 0.631 1.861 2.282 Vibration 5 0.634 1.850 2.204 Vibration 6 0.638 1.838 2.120 Vibration 7 0.650 1.802 1.915 Vibration 8 0.657 1.779 1.802 Vibration 9 0.663 1.761 1.721 Vibration 10 0.679 1.714 1.545 Vibration 11 0.688 1.686 1.456 Vibration 12 0.694 1.669 1.403 Vibration 13 0.731 1.563 1.140 Vibration 14 0.753 1.503 1.022 Vibration 15 0.798 1.389 0.835 Vibration 16 0.894 1.164 0.568 Vibration 17 0.919 1.111 0.518 Vibration 18 0.950 1.047 0.462 Q Log10(Q) Ln(Q) Total Bot 0.547584D-69 -69.261549 -159.480611 Total V=0 0.149741D+18 17.175341 39.547683 Vib (Bot) 0.565456D-83 -83.247601 -191.684686 Vib (Bot) 1 0.310461D+01 0.492007 1.132888 Vib (Bot) 2 0.197845D+01 0.296326 0.682316 Vib (Bot) 3 0.148448D+01 0.171573 0.395062 Vib (Bot) 4 0.108688D+01 0.036181 0.083310 Vib (Bot) 5 0.103896D+01 0.016597 0.038217 Vib (Bot) 6 0.989365D+00 -0.004643 -0.010692 Vib (Bot) 7 0.875504D+00 -0.057742 -0.132956 Vib (Bot) 8 0.816455D+00 -0.088068 -0.202784 Vib (Bot) 9 0.776174D+00 -0.110041 -0.253378 Vib (Bot) 10 0.691816D+00 -0.160009 -0.368435 Vib (Bot) 11 0.651135D+00 -0.186329 -0.429038 Vib (Bot) 12 0.627685D+00 -0.202258 -0.465716 Vib (Bot) 13 0.516331D+00 -0.287072 -0.661007 Vib (Bot) 14 0.468885D+00 -0.328934 -0.757398 Vib (Bot) 15 0.395969D+00 -0.402338 -0.926418 Vib (Bot) 16 0.294398D+00 -0.531065 -1.222822 Vib (Bot) 17 0.275183D+00 -0.560378 -1.290317 Vib (Bot) 18 0.253858D+00 -0.595409 -1.370980 Vib (V=0) 0.154628D+04 3.189289 7.343608 Vib (V=0) 1 0.364461D+01 0.561652 1.293250 Vib (V=0) 2 0.254066D+01 0.404946 0.932423 Vib (V=0) 3 0.206642D+01 0.315218 0.725817 Vib (V=0) 4 0.169637D+01 0.229521 0.528492 Vib (V=0) 5 0.165301D+01 0.218275 0.502597 Vib (V=0) 6 0.160853D+01 0.206430 0.475322 Vib (V=0) 7 0.150822D+01 0.178465 0.410930 Vib (V=0) 8 0.145739D+01 0.163576 0.376648 Vib (V=0) 9 0.142328D+01 0.153290 0.352964 Vib (V=0) 10 0.135359D+01 0.131486 0.302757 Vib (V=0) 11 0.132096D+01 0.120890 0.278360 Vib (V=0) 12 0.130249D+01 0.114774 0.264277 Vib (V=0) 13 0.121875D+01 0.085914 0.197824 Vib (V=0) 14 0.118546D+01 0.073886 0.170129 Vib (V=0) 15 0.113780D+01 0.056067 0.129099 Vib (V=0) 16 0.108023D+01 0.033517 0.077177 Vib (V=0) 17 0.107072D+01 0.029678 0.068335 Vib (V=0) 18 0.106075D+01 0.025614 0.058979 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.676755D+06 5.830432 13.425065 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001097 0.000000873 -0.000000497 2 1 0.000000632 -0.000000713 0.000000300 3 1 0.000002453 -0.000000840 0.000000065 4 1 -0.000000069 -0.000000395 -0.000000245 5 6 0.000002842 -0.000004094 0.000005005 6 6 -0.000010173 0.000012190 -0.000003608 7 1 0.000001805 -0.000001589 -0.000000510 8 6 -0.000001922 -0.000001332 0.000000918 9 1 -0.000000205 0.000000395 -0.000000449 10 1 -0.000000172 0.000001183 0.000000584 11 6 -0.000000076 0.000000227 0.000000563 12 1 0.000000370 0.000000027 0.000001205 13 1 0.000000021 0.000000448 0.000000195 14 1 0.000000332 -0.000000215 0.000000036 15 6 -0.000000805 0.000000836 -0.000001223 16 1 -0.000001665 0.000001473 -0.000001805 17 1 0.000001109 0.000001115 -0.000000224 18 1 -0.000001094 -0.000000789 -0.000000288 19 8 -0.000000356 0.000004147 0.000001198 20 8 0.000002272 -0.000003306 -0.000007961 21 8 -0.000000580 -0.000031787 -0.000009819 22 8 0.000004076 0.000021194 0.000012237 23 1 0.000002303 0.000000951 0.000004321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031787 RMS 0.000005651 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026392 RMS 0.000002979 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 --- -0.10148 0.00169 0.00196 0.00285 0.00375 Eigenvalues --- 0.00425 0.00614 0.00958 0.01660 0.02916 Eigenvalues --- 0.03395 0.03588 0.03651 0.03839 0.04335 Eigenvalues --- 0.04429 0.04510 0.04581 0.04614 0.04692 Eigenvalues --- 0.05929 0.06794 0.07216 0.07641 0.09489 Eigenvalues --- 0.10575 0.12231 0.12285 0.12568 0.12726 Eigenvalues --- 0.13899 0.14168 0.14597 0.14922 0.15685 Eigenvalues --- 0.16158 0.17206 0.18408 0.20026 0.20931 Eigenvalues --- 0.23158 0.23971 0.26574 0.28242 0.28751 Eigenvalues --- 0.28854 0.30890 0.31978 0.33042 0.33223 Eigenvalues --- 0.33957 0.34075 0.34198 0.34236 0.34316 Eigenvalues --- 0.34545 0.34674 0.34781 0.34898 0.35186 Eigenvalues --- 0.35764 0.46269 0.52390 Eigenvectors required to have negative eigenvalues: R11 R8 R21 A13 D43 1 -0.74213 0.58282 0.17049 -0.09809 0.08222 A39 D34 A19 D35 D36 1 0.07368 -0.06804 0.06711 -0.06473 -0.06396 Angle between quadratic step and forces= 78.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022073 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R2 2.05020 0.00000 0.00000 0.00000 0.00000 2.05020 R3 2.05934 0.00000 0.00000 0.00000 0.00000 2.05934 R4 2.87282 0.00000 0.00000 0.00000 0.00000 2.87282 R5 2.97017 0.00000 0.00000 0.00003 0.00003 2.97020 R6 2.87110 0.00000 0.00000 0.00000 0.00000 2.87109 R7 2.70201 0.00000 0.00000 -0.00002 -0.00002 2.70199 R8 2.52110 0.00000 0.00000 -0.00001 -0.00001 2.52109 R9 2.85191 0.00000 0.00000 0.00001 0.00001 2.85191 R10 2.59036 -0.00001 0.00000 -0.00004 -0.00004 2.59033 R11 2.35527 0.00000 0.00000 -0.00001 -0.00001 2.35527 R12 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R13 2.06827 0.00000 0.00000 0.00000 0.00000 2.06827 R14 2.88114 0.00000 0.00000 0.00000 0.00000 2.88113 R15 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 R16 2.05810 0.00000 0.00000 0.00000 0.00000 2.05810 R17 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R18 2.05501 0.00000 0.00000 0.00000 0.00000 2.05501 R19 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R20 2.05857 0.00000 0.00000 0.00000 0.00000 2.05857 R21 2.63006 -0.00001 0.00000 -0.00003 -0.00003 2.63004 R22 2.69980 0.00003 0.00000 0.00009 0.00009 2.69989 R23 1.82049 0.00000 0.00000 0.00001 0.00001 1.82050 A1 1.89668 0.00000 0.00000 0.00000 0.00000 1.89669 A2 1.89704 0.00000 0.00000 -0.00001 -0.00001 1.89704 A3 1.93430 0.00000 0.00000 0.00000 0.00000 1.93430 A4 1.90323 0.00000 0.00000 -0.00001 -0.00001 1.90321 A5 1.94246 0.00000 0.00000 0.00001 0.00001 1.94247 A6 1.88942 0.00000 0.00000 0.00000 0.00000 1.88942 A7 1.99344 0.00000 0.00000 -0.00001 -0.00001 1.99343 A8 1.93683 0.00000 0.00000 -0.00002 -0.00002 1.93681 A9 1.94282 0.00000 0.00000 0.00001 0.00001 1.94283 A10 1.97834 0.00000 0.00000 0.00002 0.00002 1.97835 A11 1.73074 0.00000 0.00000 0.00001 0.00001 1.73076 A12 1.86797 0.00000 0.00000 -0.00001 -0.00001 1.86796 A13 1.51508 0.00000 0.00000 -0.00003 -0.00003 1.51506 A14 2.03131 0.00000 0.00000 0.00002 0.00002 2.03132 A15 2.09309 0.00000 0.00000 -0.00001 -0.00001 2.09308 A16 1.87357 0.00000 0.00000 -0.00003 -0.00003 1.87354 A17 2.04440 0.00000 0.00000 0.00003 0.00003 2.04443 A18 1.87878 0.00000 0.00000 0.00002 0.00002 1.87880 A19 2.32532 0.00000 0.00000 0.00002 0.00002 2.32533 A20 1.87033 0.00000 0.00000 0.00001 0.00001 1.87034 A21 1.90544 0.00000 0.00000 0.00000 0.00000 1.90544 A22 1.97360 0.00000 0.00000 -0.00001 -0.00001 1.97359 A23 1.86857 0.00000 0.00000 0.00001 0.00001 1.86858 A24 1.92052 0.00000 0.00000 0.00000 0.00000 1.92053 A25 1.92181 0.00000 0.00000 0.00000 0.00000 1.92181 A26 1.94522 0.00000 0.00000 0.00000 0.00000 1.94521 A27 1.92554 0.00000 0.00000 0.00000 0.00000 1.92555 A28 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.89277 0.00000 0.00000 0.00000 0.00000 1.89278 A31 1.88317 0.00000 0.00000 0.00000 0.00000 1.88317 A32 1.95183 0.00000 0.00000 0.00003 0.00003 1.95187 A33 1.91099 0.00000 0.00000 0.00000 0.00000 1.91099 A34 1.91674 0.00000 0.00000 -0.00003 -0.00003 1.91670 A35 1.90122 0.00000 0.00000 0.00001 0.00001 1.90123 A36 1.89370 0.00000 0.00000 -0.00001 -0.00001 1.89369 A37 1.88818 0.00000 0.00000 0.00000 0.00000 1.88818 A38 1.83699 0.00000 0.00000 0.00000 0.00000 1.83699 A39 1.63120 0.00000 0.00000 0.00000 0.00000 1.63120 A40 1.95441 0.00001 0.00000 0.00000 0.00000 1.95441 A41 1.75205 0.00001 0.00000 0.00003 0.00003 1.75208 D1 -1.12250 0.00000 0.00000 0.00013 0.00013 -1.12237 D2 1.13995 0.00000 0.00000 0.00013 0.00013 1.14009 D3 -3.06472 0.00000 0.00000 0.00012 0.00012 -3.06460 D4 0.99036 0.00000 0.00000 0.00015 0.00015 0.99051 D5 -3.03037 0.00000 0.00000 0.00015 0.00015 -3.03022 D6 -0.95186 0.00000 0.00000 0.00014 0.00014 -0.95173 D7 3.08175 0.00000 0.00000 0.00014 0.00014 3.08189 D8 -0.93898 0.00000 0.00000 0.00014 0.00014 -0.93884 D9 1.13953 0.00000 0.00000 0.00013 0.00013 1.13966 D10 -1.43932 0.00000 0.00000 -0.00002 -0.00002 -1.43933 D11 2.96241 0.00000 0.00000 0.00003 0.00003 2.96244 D12 0.64929 0.00000 0.00000 -0.00001 -0.00001 0.64928 D13 2.60227 0.00000 0.00000 0.00000 0.00000 2.60227 D14 0.72081 0.00000 0.00000 0.00005 0.00005 0.72086 D15 -1.59231 0.00000 0.00000 0.00001 0.00001 -1.59230 D16 0.62790 0.00000 0.00000 0.00000 0.00000 0.62790 D17 -1.25356 0.00000 0.00000 0.00004 0.00004 -1.25352 D18 2.71651 0.00000 0.00000 0.00001 0.00001 2.71651 D19 3.02127 0.00000 0.00000 0.00056 0.00056 3.02183 D20 -1.15296 0.00000 0.00000 0.00059 0.00059 -1.15237 D21 0.91790 0.00000 0.00000 0.00057 0.00057 0.91847 D22 -0.99149 0.00000 0.00000 0.00055 0.00055 -0.99094 D23 1.11747 0.00000 0.00000 0.00058 0.00058 1.11804 D24 -3.09486 0.00000 0.00000 0.00056 0.00056 -3.09431 D25 0.89833 0.00000 0.00000 0.00056 0.00056 0.89889 D26 3.00728 0.00000 0.00000 0.00059 0.00059 3.00787 D27 -1.20505 0.00000 0.00000 0.00057 0.00057 -1.20447 D28 1.26655 0.00000 0.00000 0.00001 0.00001 1.26655 D29 -0.83819 0.00000 0.00000 0.00001 0.00001 -0.83818 D30 -2.89747 0.00000 0.00000 -0.00001 -0.00001 -2.89748 D31 -0.35746 0.00000 0.00000 -0.00001 -0.00001 -0.35747 D32 1.67885 0.00000 0.00000 -0.00001 -0.00001 1.67885 D33 -2.49024 0.00000 0.00000 0.00001 0.00001 -2.49023 D34 0.65798 0.00000 0.00000 -0.00009 -0.00009 0.65790 D35 -1.36006 0.00000 0.00000 -0.00010 -0.00010 -1.36016 D36 2.77727 0.00000 0.00000 -0.00008 -0.00008 2.77719 D37 -1.00277 0.00000 0.00000 -0.00005 -0.00005 -1.00282 D38 -3.02082 0.00000 0.00000 -0.00006 -0.00006 -3.02087 D39 1.11651 0.00000 0.00000 -0.00004 -0.00004 1.11647 D40 3.06512 0.00000 0.00000 -0.00007 -0.00007 3.06505 D41 1.04707 0.00000 0.00000 -0.00008 -0.00008 1.04699 D42 -1.09878 0.00000 0.00000 -0.00006 -0.00006 -1.09885 D43 -1.13778 0.00000 0.00000 -0.00018 -0.00018 -1.13796 D44 0.65771 0.00000 0.00000 -0.00020 -0.00020 0.65751 D45 2.76907 0.00000 0.00000 -0.00021 -0.00021 2.76886 D46 -0.12298 0.00000 0.00000 0.00002 0.00002 -0.12296 D47 1.07702 0.00000 0.00000 -0.00005 -0.00005 1.07697 D48 -3.11237 0.00000 0.00000 -0.00005 -0.00005 -3.11242 D49 -1.03014 0.00000 0.00000 -0.00005 -0.00005 -1.03019 D50 -3.11544 0.00000 0.00000 -0.00005 -0.00005 -3.11548 D51 -1.02163 0.00000 0.00000 -0.00005 -0.00005 -1.02168 D52 1.06059 0.00000 0.00000 -0.00005 -0.00005 1.06055 D53 -1.05973 0.00000 0.00000 -0.00004 -0.00004 -1.05977 D54 1.03407 0.00000 0.00000 -0.00004 -0.00004 1.03403 D55 3.11630 0.00000 0.00000 -0.00004 -0.00004 3.11626 D56 0.60086 0.00000 0.00000 -0.00001 -0.00001 0.60084 D57 -1.87715 0.00000 0.00000 0.00085 0.00085 -1.87630 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001252 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-6.466182D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5202 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5717 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5193 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4298 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3341 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5092 -DE/DX = 0.0 ! ! R10 R(6,21) 1.3708 -DE/DX = 0.0 ! ! R11 R(7,20) 1.2464 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0893 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0945 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5246 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0888 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0891 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0905 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0875 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0898 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R21 R(19,20) 1.3918 -DE/DX = 0.0 ! ! R22 R(21,22) 1.4287 -DE/DX = 0.0 ! ! R23 R(22,23) 0.9634 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6719 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6925 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8272 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0469 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.2947 -DE/DX = 0.0 ! ! A6 A(4,1,5) 108.256 -DE/DX = 0.0 ! ! A7 A(1,5,6) 114.2157 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.9722 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.3152 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.3503 -DE/DX = 0.0 ! ! A11 A(6,5,19) 99.1644 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.0267 -DE/DX = 0.0 ! ! A13 A(5,6,7) 86.8077 -DE/DX = 0.0 ! ! A14 A(5,6,8) 116.3854 -DE/DX = 0.0 ! ! A15 A(5,6,21) 119.9255 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.3475 -DE/DX = 0.0 ! ! A17 A(7,6,21) 117.1358 -DE/DX = 0.0 ! ! A18 A(8,6,21) 107.6462 -DE/DX = 0.0 ! ! A19 A(6,7,20) 133.2309 -DE/DX = 0.0 ! ! A20 A(6,8,9) 107.1621 -DE/DX = 0.0 ! ! A21 A(6,8,10) 109.1738 -DE/DX = 0.0 ! ! A22 A(6,8,11) 113.0792 -DE/DX = 0.0 ! ! A23 A(9,8,10) 107.0611 -DE/DX = 0.0 ! ! A24 A(9,8,11) 110.0379 -DE/DX = 0.0 ! ! A25 A(10,8,11) 110.1116 -DE/DX = 0.0 ! ! A26 A(8,11,12) 111.4527 -DE/DX = 0.0 ! ! A27 A(8,11,13) 110.3255 -DE/DX = 0.0 ! ! A28 A(8,11,14) 110.6083 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.9927 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.4479 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.8979 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.8319 -DE/DX = 0.0 ! ! A33 A(5,15,17) 109.4915 -DE/DX = 0.0 ! ! A34 A(5,15,18) 109.8208 -DE/DX = 0.0 ! ! A35 A(16,15,17) 108.9318 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.5007 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.1848 -DE/DX = 0.0 ! ! A38 A(5,19,20) 105.2518 -DE/DX = 0.0 ! ! A39 A(7,20,19) 93.4608 -DE/DX = 0.0 ! ! A40 A(6,21,22) 111.9792 -DE/DX = 0.0 ! ! A41 A(21,22,23) 100.3849 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -64.3145 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 65.3146 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -175.5956 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 56.7434 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -173.6274 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -54.5376 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 176.5712 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -53.7997 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 65.2901 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -82.4667 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 169.7337 -DE/DX = 0.0 ! ! D12 D(1,5,6,21) 37.2016 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 149.0991 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 41.2995 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -91.2326 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 35.976 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -71.8236 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 155.6443 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 173.1059 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -66.0598 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 52.5915 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -56.8081 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 64.0262 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -177.3225 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 51.4702 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 172.3045 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -69.0442 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 72.5678 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -48.0248 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -166.0127 -DE/DX = 0.0 ! ! D31 D(5,6,7,20) -20.481 -DE/DX = 0.0 ! ! D32 D(8,6,7,20) 96.1913 -DE/DX = 0.0 ! ! D33 D(21,6,7,20) -142.6801 -DE/DX = 0.0 ! ! D34 D(5,6,8,9) 37.6996 -DE/DX = 0.0 ! ! D35 D(5,6,8,10) -77.9257 -DE/DX = 0.0 ! ! D36 D(5,6,8,11) 159.1259 -DE/DX = 0.0 ! ! D37 D(7,6,8,9) -57.4548 -DE/DX = 0.0 ! ! D38 D(7,6,8,10) -173.0801 -DE/DX = 0.0 ! ! D39 D(7,6,8,11) 63.9715 -DE/DX = 0.0 ! ! D40 D(21,6,8,9) 175.6182 -DE/DX = 0.0 ! ! D41 D(21,6,8,10) 59.9928 -DE/DX = 0.0 ! ! D42 D(21,6,8,11) -62.9555 -DE/DX = 0.0 ! ! D43 D(5,6,21,22) -65.1902 -DE/DX = 0.0 ! ! D44 D(7,6,21,22) 37.684 -DE/DX = 0.0 ! ! D45 D(8,6,21,22) 158.6562 -DE/DX = 0.0 ! ! D46 D(6,7,20,19) -7.0464 -DE/DX = 0.0 ! ! D47 D(6,8,11,12) 61.7086 -DE/DX = 0.0 ! ! D48 D(6,8,11,13) -178.3254 -DE/DX = 0.0 ! ! D49 D(6,8,11,14) -59.0226 -DE/DX = 0.0 ! ! D50 D(9,8,11,12) -178.5013 -DE/DX = 0.0 ! ! D51 D(9,8,11,13) -58.5353 -DE/DX = 0.0 ! ! D52 D(9,8,11,14) 60.7675 -DE/DX = 0.0 ! ! D53 D(10,8,11,12) -60.7181 -DE/DX = 0.0 ! ! D54 D(10,8,11,13) 59.2479 -DE/DX = 0.0 ! ! D55 D(10,8,11,14) 178.5507 -DE/DX = 0.0 ! ! D56 D(5,19,20,7) 34.4267 -DE/DX = 0.0 ! ! 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0,-0.00000095,-0.00000432\\\@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 4 days 22 hours 5 minutes 30.1 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 07:52:12 2017.