Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496725/Gau-125239.inp" -scrdir="/scratch/9496725/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 125246. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r011-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M011 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.97174 -1.74772 -0.4334 6 -2.99505 -0.67941 -0.66941 1 -2.96835 -0.56066 -1.75828 1 -3.94934 -0.27186 -0.31444 6 -1.81539 0.04328 -0.00071 6 -0.48963 -0.59974 -0.45492 1 -0.43282 -0.53656 -1.54937 1 -0.54776 -1.66618 -0.2006 6 0.77662 0.00441 0.1693 1 0.66979 0.03809 1.25804 1 0.9365 1.02818 -0.18452 6 2.00805 -0.81463 -0.19365 1 1.97592 -1.82125 0.23434 1 2.17165 -0.87333 -1.27378 6 -1.87078 1.54954 -0.29851 1 -1.75273 1.74622 -1.36984 1 -1.08884 2.08815 0.24276 1 -2.83915 1.96329 0.00829 8 -1.86607 -0.17432 1.42511 1 -2.67584 0.2222 1.77373 8 3.21802 -0.2352 0.39006 8 3.62178 0.83086 -0.28336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 estimate D2E/DX2 ! ! R2 R(2,3) 1.0956 estimate D2E/DX2 ! ! R3 R(2,4) 1.0967 estimate D2E/DX2 ! ! R4 R(2,5) 1.5366 estimate D2E/DX2 ! ! R5 R(5,6) 1.5419 estimate D2E/DX2 ! ! R6 R(5,15) 1.5364 estimate D2E/DX2 ! ! R7 R(5,19) 1.4432 estimate D2E/DX2 ! ! R8 R(6,7) 1.0977 estimate D2E/DX2 ! ! R9 R(6,8) 1.0979 estimate D2E/DX2 ! ! R10 R(6,9) 1.5356 estimate D2E/DX2 ! ! R11 R(9,10) 1.0945 estimate D2E/DX2 ! ! R12 R(9,11) 1.0949 estimate D2E/DX2 ! ! R13 R(9,12) 1.5228 estimate D2E/DX2 ! ! R14 R(12,13) 1.0943 estimate D2E/DX2 ! ! R15 R(12,14) 1.094 estimate D2E/DX2 ! ! R16 R(12,21) 1.463 estimate D2E/DX2 ! ! R17 R(15,16) 1.0956 estimate D2E/DX2 ! ! R18 R(15,17) 1.0929 estimate D2E/DX2 ! ! R19 R(15,18) 1.0968 estimate D2E/DX2 ! ! R20 R(19,20) 0.9667 estimate D2E/DX2 ! ! R21 R(21,22) 1.324 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6402 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1502 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4222 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.6136 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.273 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.6338 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.6194 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.43 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.3948 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.5043 estimate D2E/DX2 ! ! A11 A(6,5,19) 104.972 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.7572 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.3122 estimate D2E/DX2 ! ! A14 A(5,6,8) 106.9375 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.163 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.8337 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.8746 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.3692 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.6323 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.9107 estimate D2E/DX2 ! ! A21 A(6,9,12) 110.9976 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.8741 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.4251 estimate D2E/DX2 ! ! A24 A(11,9,12) 107.9264 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.1967 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.6498 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.1414 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.9489 estimate D2E/DX2 ! ! A29 A(13,12,21) 103.4474 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.9467 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.201 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.1835 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.3304 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.5845 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.5135 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.892 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.896 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.6025 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 57.1319 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.3686 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -57.4671 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -63.5963 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.9032 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -178.1953 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 176.8273 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.6733 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 62.2283 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 58.0978 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -56.7155 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -178.4584 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -65.1873 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 179.9993 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 58.2565 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 175.5016 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 60.6883 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -61.0546 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -63.8811 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 174.9918 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.3242 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 58.9501 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -62.1769 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 178.1554 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 175.4336 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 54.3066 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -65.3611 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -63.3136 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 179.1295 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 57.9958 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 51.3307 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -67.691 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 172.3368 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 173.9425 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 54.9208 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -65.0514 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -69.0894 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 171.889 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 51.9167 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -65.2058 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 59.5127 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 179.5123 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 55.9223 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -179.3592 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -59.3596 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 173.0607 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -62.2209 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 57.7788 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -76.8003 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 162.6071 estimate D2E/DX2 ! ! D51 D(14,12,21,22) 46.5299 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.971740 -1.747715 -0.433398 2 6 0 -2.995052 -0.679410 -0.669411 3 1 0 -2.968351 -0.560661 -1.758275 4 1 0 -3.949339 -0.271863 -0.314441 5 6 0 -1.815388 0.043278 -0.000712 6 6 0 -0.489633 -0.599741 -0.454923 7 1 0 -0.432822 -0.536563 -1.549365 8 1 0 -0.547760 -1.666178 -0.200604 9 6 0 0.776623 0.004406 0.169298 10 1 0 0.669788 0.038085 1.258044 11 1 0 0.936503 1.028183 -0.184520 12 6 0 2.008050 -0.814629 -0.193652 13 1 0 1.975921 -1.821250 0.234344 14 1 0 2.171650 -0.873327 -1.273777 15 6 0 -1.870784 1.549536 -0.298512 16 1 0 -1.752728 1.746217 -1.369837 17 1 0 -1.088840 2.088154 0.242756 18 1 0 -2.839147 1.963285 0.008288 19 8 0 -1.866065 -0.174316 1.425114 20 1 0 -2.675844 0.222201 1.773730 21 8 0 3.218015 -0.235197 0.390060 22 8 0 3.621776 0.830861 -0.283358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094313 0.000000 3 H 1.778878 1.095646 0.000000 4 H 1.774258 1.096705 1.769293 0.000000 5 C 2.175321 1.536569 2.187029 2.179790 0.000000 6 C 2.734806 2.515845 2.800767 3.478046 1.541884 7 H 3.026281 2.712885 2.544235 3.736442 2.155465 8 H 2.436498 2.680061 3.083467 3.678018 2.137540 9 C 4.181315 3.923846 4.249667 4.758681 2.597871 10 H 4.394404 4.202491 4.763689 4.889285 2.785784 11 H 4.800199 4.313713 4.499891 5.057514 2.928605 12 C 5.072123 5.027490 5.222749 5.983282 3.923252 13 H 4.993059 5.179879 5.477722 6.149022 4.231517 14 H 5.284435 5.205542 5.172244 6.224837 4.284546 15 C 3.478816 2.523835 2.790787 2.763718 1.536414 16 H 3.817128 2.813829 2.636344 3.164112 2.185962 17 H 4.326244 3.482112 3.814827 3.750014 2.183728 18 H 3.739544 2.732658 3.083463 2.516459 2.175911 19 O 2.674354 2.432440 3.390909 2.715805 1.443224 20 H 2.973136 2.623687 3.629531 2.495265 1.980162 21 O 6.424863 6.318386 6.556859 7.201988 5.056224 22 O 7.081385 6.797968 6.895034 7.651062 5.501175 6 7 8 9 10 6 C 0.000000 7 H 1.097735 0.000000 8 H 1.097882 1.763065 0.000000 9 C 1.535594 2.170071 2.163716 0.000000 10 H 2.164563 3.070426 2.552369 1.094493 0.000000 11 H 2.181082 2.487224 3.076179 1.094928 1.769865 12 C 2.520488 2.805911 2.693947 1.522814 2.150695 13 H 2.836570 3.260994 2.565578 2.185307 2.492202 14 H 2.797820 2.640574 3.029109 2.190658 3.081620 15 C 2.559577 2.825629 3.478620 3.100812 3.340937 16 H 2.817090 2.643003 3.803090 3.435180 3.961320 17 H 2.840877 3.245181 3.818945 2.797741 2.885544 18 H 3.507689 3.803409 4.297335 4.115449 4.192960 19 O 2.368563 3.321586 2.570319 2.931350 2.550211 20 H 3.228312 4.080420 3.463049 3.813288 3.390145 21 O 3.820150 4.144973 4.071566 2.463035 2.705834 22 O 4.356574 4.462330 4.860770 2.997135 3.423251 11 12 13 14 15 11 H 0.000000 12 C 2.131725 0.000000 13 H 3.061879 1.094303 0.000000 14 H 2.515514 1.094020 1.792009 0.000000 15 C 2.857562 4.543746 5.142302 4.812762 0.000000 16 H 3.025312 4.699446 5.403984 4.719320 1.095608 17 H 2.325536 4.267005 4.967522 4.658437 1.092940 18 H 3.894499 5.590430 6.128514 5.898995 1.096832 19 O 3.448378 4.247255 4.346399 4.906707 2.437740 20 H 4.187290 5.185024 5.308891 5.829724 2.589233 21 O 2.670500 1.463037 2.020547 2.066505 5.436477 22 O 2.694327 2.306468 3.163945 2.447050 5.539399 16 17 18 19 20 16 H 0.000000 17 H 1.777111 0.000000 18 H 1.768235 1.770351 0.000000 19 O 3.393088 2.668486 2.742922 0.000000 20 H 3.613417 2.888640 2.484920 0.966696 0.000000 21 O 5.633074 4.895780 6.455098 5.188729 6.071353 22 O 5.559101 4.903823 6.565894 5.834866 6.652976 21 22 21 O 0.000000 22 O 1.324007 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.971740 -1.747715 -0.433398 2 6 0 -2.995052 -0.679410 -0.669411 3 1 0 -2.968351 -0.560661 -1.758275 4 1 0 -3.949339 -0.271863 -0.314441 5 6 0 -1.815388 0.043278 -0.000712 6 6 0 -0.489633 -0.599741 -0.454923 7 1 0 -0.432822 -0.536563 -1.549365 8 1 0 -0.547760 -1.666178 -0.200604 9 6 0 0.776623 0.004406 0.169298 10 1 0 0.669788 0.038085 1.258044 11 1 0 0.936503 1.028183 -0.184520 12 6 0 2.008050 -0.814629 -0.193652 13 1 0 1.975921 -1.821250 0.234344 14 1 0 2.171650 -0.873327 -1.273777 15 6 0 -1.870784 1.549536 -0.298512 16 1 0 -1.752728 1.746217 -1.369837 17 1 0 -1.088840 2.088154 0.242756 18 1 0 -2.839147 1.963285 0.008288 19 8 0 -1.866065 -0.174316 1.425114 20 1 0 -2.675844 0.222201 1.773730 21 8 0 3.218015 -0.235197 0.390060 22 8 0 3.621776 0.830861 -0.283358 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5529710 0.6307997 0.6136516 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 476.6988092857 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 476.6846158409 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.48D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044760255 A.U. after 18 cycles NFock= 18 Conv=0.92D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36885 -19.32046 -19.25710 -10.35860 -10.35141 Alpha occ. eigenvalues -- -10.29649 -10.29435 -10.28487 -10.28476 -1.28813 Alpha occ. eigenvalues -- -1.12840 -0.98251 -0.91272 -0.86336 -0.79898 Alpha occ. eigenvalues -- -0.78017 -0.71160 -0.67057 -0.60657 -0.60353 Alpha occ. eigenvalues -- -0.58817 -0.58250 -0.54965 -0.53998 -0.52734 Alpha occ. eigenvalues -- -0.50933 -0.49013 -0.47933 -0.46821 -0.45695 Alpha occ. eigenvalues -- -0.44609 -0.43636 -0.42391 -0.41144 -0.36870 Alpha occ. eigenvalues -- -0.36651 -0.36185 Alpha virt. eigenvalues -- 0.02471 0.03353 0.03803 0.04022 0.05187 Alpha virt. eigenvalues -- 0.05278 0.05759 0.05880 0.06154 0.07582 Alpha virt. eigenvalues -- 0.07921 0.08245 0.08765 0.09973 0.10677 Alpha virt. eigenvalues -- 0.11148 0.11378 0.11983 0.12035 0.12357 Alpha virt. eigenvalues -- 0.12799 0.13279 0.13662 0.13783 0.14246 Alpha virt. eigenvalues -- 0.14475 0.15015 0.15180 0.15887 0.15979 Alpha virt. eigenvalues -- 0.17124 0.17612 0.18036 0.18543 0.18903 Alpha virt. eigenvalues -- 0.19781 0.20285 0.20890 0.21381 0.21750 Alpha virt. eigenvalues -- 0.22206 0.22289 0.22739 0.23358 0.23549 Alpha virt. eigenvalues -- 0.24284 0.24813 0.25023 0.25417 0.25881 Alpha virt. eigenvalues -- 0.26263 0.26694 0.26849 0.27814 0.27977 Alpha virt. eigenvalues -- 0.28969 0.29157 0.29871 0.30333 0.30962 Alpha virt. eigenvalues -- 0.31214 0.31645 0.31809 0.32580 0.33224 Alpha virt. eigenvalues -- 0.33547 0.34156 0.34631 0.35035 0.35384 Alpha virt. eigenvalues -- 0.36122 0.36277 0.36918 0.36977 0.37412 Alpha virt. eigenvalues -- 0.37605 0.38235 0.38833 0.38990 0.39446 Alpha virt. eigenvalues -- 0.39604 0.39980 0.40483 0.41162 0.41383 Alpha virt. eigenvalues -- 0.42110 0.42156 0.42491 0.43164 0.43541 Alpha virt. eigenvalues -- 0.43903 0.44681 0.44909 0.45333 0.46101 Alpha virt. eigenvalues -- 0.46147 0.46367 0.47009 0.47297 0.47961 Alpha virt. eigenvalues -- 0.48413 0.48734 0.49927 0.50742 0.50855 Alpha virt. eigenvalues -- 0.51475 0.51776 0.52577 0.52972 0.53421 Alpha virt. eigenvalues -- 0.53526 0.54385 0.54982 0.55150 0.55555 Alpha virt. eigenvalues -- 0.56442 0.56952 0.57335 0.57923 0.58830 Alpha virt. eigenvalues -- 0.59075 0.60204 0.60535 0.60655 0.61731 Alpha virt. eigenvalues -- 0.62067 0.62473 0.63479 0.63934 0.64474 Alpha virt. eigenvalues -- 0.65206 0.65811 0.66885 0.67491 0.67977 Alpha virt. eigenvalues -- 0.68856 0.69324 0.69679 0.71023 0.71712 Alpha virt. eigenvalues -- 0.71975 0.72355 0.73849 0.73907 0.74128 Alpha virt. eigenvalues -- 0.74870 0.75547 0.75965 0.76666 0.77519 Alpha virt. eigenvalues -- 0.78443 0.78995 0.79316 0.80118 0.80221 Alpha virt. eigenvalues -- 0.80770 0.81209 0.81880 0.82256 0.83252 Alpha virt. eigenvalues -- 0.83844 0.84217 0.84857 0.85316 0.86017 Alpha virt. eigenvalues -- 0.86623 0.86820 0.87857 0.88142 0.88377 Alpha virt. eigenvalues -- 0.89242 0.89655 0.90238 0.90718 0.91539 Alpha virt. eigenvalues -- 0.92141 0.92292 0.93248 0.93691 0.93975 Alpha virt. eigenvalues -- 0.94982 0.95706 0.96204 0.96296 0.97217 Alpha virt. eigenvalues -- 0.98032 0.98836 0.99428 1.00418 1.00645 Alpha virt. eigenvalues -- 1.00983 1.01659 1.02758 1.03468 1.03757 Alpha virt. eigenvalues -- 1.04346 1.05132 1.05368 1.05949 1.06244 Alpha virt. eigenvalues -- 1.06519 1.07144 1.07645 1.08820 1.09112 Alpha virt. eigenvalues -- 1.09661 1.10433 1.10801 1.11628 1.12045 Alpha virt. eigenvalues -- 1.12590 1.13381 1.14556 1.14823 1.15321 Alpha virt. eigenvalues -- 1.15974 1.16486 1.17863 1.18537 1.19229 Alpha virt. eigenvalues -- 1.19885 1.20294 1.20908 1.22082 1.22188 Alpha virt. eigenvalues -- 1.23272 1.23732 1.23959 1.24631 1.25222 Alpha virt. eigenvalues -- 1.25893 1.27972 1.28168 1.30122 1.30329 Alpha virt. eigenvalues -- 1.30683 1.31178 1.32524 1.32789 1.33714 Alpha virt. eigenvalues -- 1.34708 1.35298 1.36853 1.37519 1.38358 Alpha virt. eigenvalues -- 1.39170 1.39929 1.40579 1.40885 1.41182 Alpha virt. eigenvalues -- 1.42582 1.42893 1.43374 1.44590 1.44858 Alpha virt. eigenvalues -- 1.45334 1.46398 1.47171 1.48133 1.48888 Alpha virt. eigenvalues -- 1.49401 1.49981 1.51807 1.52243 1.52525 Alpha virt. eigenvalues -- 1.52963 1.54087 1.55098 1.55237 1.55739 Alpha virt. eigenvalues -- 1.56661 1.57336 1.57873 1.58232 1.58663 Alpha virt. eigenvalues -- 1.59626 1.60109 1.60812 1.61818 1.62259 Alpha virt. eigenvalues -- 1.63091 1.63504 1.64328 1.64806 1.65186 Alpha virt. eigenvalues -- 1.65950 1.66253 1.66716 1.67067 1.67389 Alpha virt. eigenvalues -- 1.68523 1.69244 1.69875 1.70056 1.71424 Alpha virt. eigenvalues -- 1.72473 1.72941 1.73518 1.74704 1.75653 Alpha virt. eigenvalues -- 1.76178 1.76759 1.77304 1.78124 1.78552 Alpha virt. eigenvalues -- 1.80077 1.80850 1.81314 1.82491 1.82989 Alpha virt. eigenvalues -- 1.84122 1.85140 1.85879 1.86218 1.86732 Alpha virt. eigenvalues -- 1.87945 1.88309 1.88857 1.89372 1.90972 Alpha virt. eigenvalues -- 1.91147 1.92330 1.93418 1.93905 1.95518 Alpha virt. eigenvalues -- 1.96152 1.97787 1.98290 1.99273 2.00468 Alpha virt. eigenvalues -- 2.01010 2.01958 2.02623 2.03864 2.04197 Alpha virt. eigenvalues -- 2.05376 2.06588 2.06908 2.07640 2.08144 Alpha virt. eigenvalues -- 2.09638 2.10236 2.10868 2.11818 2.12357 Alpha virt. eigenvalues -- 2.13532 2.14972 2.15768 2.17259 2.17526 Alpha virt. eigenvalues -- 2.17950 2.18809 2.20249 2.21486 2.22145 Alpha virt. eigenvalues -- 2.22655 2.23232 2.25054 2.26026 2.26672 Alpha virt. eigenvalues -- 2.27488 2.28982 2.30149 2.31355 2.32787 Alpha virt. eigenvalues -- 2.33332 2.35331 2.35886 2.37034 2.38128 Alpha virt. eigenvalues -- 2.39028 2.40824 2.41412 2.41783 2.43633 Alpha virt. eigenvalues -- 2.45820 2.47519 2.49169 2.49509 2.50585 Alpha virt. eigenvalues -- 2.51898 2.55609 2.55801 2.56804 2.59124 Alpha virt. eigenvalues -- 2.60910 2.63378 2.64669 2.67832 2.69937 Alpha virt. eigenvalues -- 2.70581 2.71677 2.72909 2.75206 2.75840 Alpha virt. eigenvalues -- 2.78319 2.80311 2.82576 2.85802 2.88775 Alpha virt. eigenvalues -- 2.89502 2.91451 2.92812 2.94064 2.96712 Alpha virt. eigenvalues -- 2.98806 3.00906 3.01554 3.03156 3.04115 Alpha virt. eigenvalues -- 3.06786 3.09611 3.10963 3.14676 3.15598 Alpha virt. eigenvalues -- 3.20806 3.22925 3.24506 3.25530 3.28335 Alpha virt. eigenvalues -- 3.28701 3.30206 3.31821 3.32909 3.33921 Alpha virt. eigenvalues -- 3.34296 3.35722 3.38222 3.39829 3.40470 Alpha virt. eigenvalues -- 3.42051 3.42826 3.43845 3.45790 3.47777 Alpha virt. eigenvalues -- 3.48231 3.49193 3.50901 3.52438 3.52482 Alpha virt. eigenvalues -- 3.53443 3.53600 3.55172 3.55701 3.55990 Alpha virt. eigenvalues -- 3.57092 3.59070 3.59896 3.61358 3.61652 Alpha virt. eigenvalues -- 3.63981 3.65302 3.65429 3.65997 3.66732 Alpha virt. eigenvalues -- 3.68741 3.69792 3.70681 3.72891 3.73514 Alpha virt. eigenvalues -- 3.74163 3.74376 3.75497 3.75814 3.77406 Alpha virt. eigenvalues -- 3.79515 3.80390 3.80504 3.81676 3.82515 Alpha virt. eigenvalues -- 3.83432 3.86427 3.87087 3.88601 3.89371 Alpha virt. eigenvalues -- 3.89553 3.91456 3.92975 3.93601 3.95192 Alpha virt. eigenvalues -- 3.96269 3.96812 3.98242 3.99412 4.01151 Alpha virt. eigenvalues -- 4.02485 4.03545 4.04618 4.05845 4.06539 Alpha virt. eigenvalues -- 4.07821 4.08741 4.10193 4.10868 4.11707 Alpha virt. eigenvalues -- 4.12736 4.13098 4.14421 4.16952 4.18327 Alpha virt. eigenvalues -- 4.19293 4.22412 4.22680 4.24311 4.24893 Alpha virt. eigenvalues -- 4.26106 4.28078 4.29664 4.30490 4.31118 Alpha virt. eigenvalues -- 4.32464 4.34818 4.36602 4.37023 4.38912 Alpha virt. eigenvalues -- 4.39932 4.41860 4.43399 4.44707 4.45497 Alpha virt. eigenvalues -- 4.46923 4.47503 4.50945 4.51557 4.53536 Alpha virt. eigenvalues -- 4.54019 4.54524 4.55546 4.55753 4.58120 Alpha virt. eigenvalues -- 4.58759 4.60577 4.61570 4.62982 4.65064 Alpha virt. eigenvalues -- 4.65488 4.66350 4.67502 4.68240 4.70413 Alpha virt. eigenvalues -- 4.71651 4.73485 4.75120 4.75324 4.76565 Alpha virt. eigenvalues -- 4.78727 4.80026 4.82711 4.84394 4.86290 Alpha virt. eigenvalues -- 4.87832 4.88964 4.90153 4.91569 4.92512 Alpha virt. eigenvalues -- 4.95966 4.96543 4.98600 5.00315 5.00935 Alpha virt. eigenvalues -- 5.03332 5.04423 5.04778 5.06467 5.07654 Alpha virt. eigenvalues -- 5.10242 5.10688 5.11527 5.12171 5.14786 Alpha virt. eigenvalues -- 5.16000 5.17058 5.18804 5.20520 5.22115 Alpha virt. eigenvalues -- 5.22367 5.24763 5.25292 5.25907 5.26400 Alpha virt. eigenvalues -- 5.28742 5.30383 5.32529 5.34476 5.35825 Alpha virt. eigenvalues -- 5.37637 5.38255 5.39159 5.44110 5.44681 Alpha virt. eigenvalues -- 5.46705 5.47153 5.49673 5.50385 5.52665 Alpha virt. eigenvalues -- 5.54493 5.56212 5.57292 5.59765 5.62660 Alpha virt. eigenvalues -- 5.64837 5.65326 5.66471 5.72775 5.74685 Alpha virt. eigenvalues -- 5.79783 5.80379 5.83983 5.86573 5.87829 Alpha virt. eigenvalues -- 5.88673 5.89739 5.92213 5.95564 5.95971 Alpha virt. eigenvalues -- 5.97005 5.99642 6.02494 6.03575 6.05475 Alpha virt. eigenvalues -- 6.09141 6.12366 6.17553 6.19905 6.21021 Alpha virt. eigenvalues -- 6.25054 6.33565 6.39283 6.42831 6.45207 Alpha virt. eigenvalues -- 6.46411 6.49661 6.54601 6.56169 6.59244 Alpha virt. eigenvalues -- 6.60724 6.62961 6.64482 6.65816 6.66587 Alpha virt. eigenvalues -- 6.69339 6.73474 6.73978 6.76253 6.76781 Alpha virt. eigenvalues -- 6.78049 6.86237 6.89761 6.93945 7.02980 Alpha virt. eigenvalues -- 7.06500 7.07317 7.12883 7.15119 7.18767 Alpha virt. eigenvalues -- 7.20511 7.25648 7.30482 7.35330 7.41327 Alpha virt. eigenvalues -- 7.52899 7.64458 7.73919 7.87069 7.94589 Alpha virt. eigenvalues -- 8.22811 8.29614 13.03968 14.49229 16.44716 Alpha virt. eigenvalues -- 17.10411 17.42221 17.52871 17.77116 18.25383 Alpha virt. eigenvalues -- 19.19062 Beta occ. eigenvalues -- -19.36009 -19.30348 -19.25710 -10.35859 -10.35174 Beta occ. eigenvalues -- -10.29650 -10.29407 -10.28487 -10.28475 -1.25958 Beta occ. eigenvalues -- -1.12840 -0.95272 -0.90889 -0.85741 -0.79896 Beta occ. eigenvalues -- -0.77392 -0.70636 -0.67000 -0.60118 -0.58920 Beta occ. eigenvalues -- -0.58319 -0.55834 -0.54291 -0.52552 -0.51841 Beta occ. eigenvalues -- -0.50854 -0.48687 -0.46662 -0.45785 -0.45410 Beta occ. eigenvalues -- -0.43922 -0.43374 -0.42178 -0.40632 -0.36686 Beta occ. eigenvalues -- -0.34797 Beta virt. eigenvalues -- -0.03124 0.02475 0.03385 0.03811 0.04035 Beta virt. eigenvalues -- 0.05192 0.05346 0.05755 0.05896 0.06203 Beta virt. eigenvalues -- 0.07664 0.07935 0.08295 0.08813 0.09991 Beta virt. eigenvalues -- 0.10686 0.11185 0.11365 0.12008 0.12083 Beta virt. eigenvalues -- 0.12360 0.12867 0.13475 0.13679 0.13801 Beta virt. eigenvalues -- 0.14272 0.14510 0.15078 0.15324 0.15886 Beta virt. eigenvalues -- 0.16130 0.17247 0.17648 0.18066 0.18648 Beta virt. eigenvalues -- 0.18960 0.19845 0.20310 0.21011 0.21417 Beta virt. eigenvalues -- 0.21835 0.22220 0.22527 0.22822 0.23526 Beta virt. eigenvalues -- 0.23828 0.24383 0.24911 0.25123 0.25556 Beta virt. eigenvalues -- 0.26045 0.26393 0.26785 0.26913 0.27922 Beta virt. eigenvalues -- 0.28062 0.29079 0.29321 0.29922 0.30365 Beta virt. eigenvalues -- 0.31005 0.31286 0.31686 0.31876 0.32621 Beta virt. eigenvalues -- 0.33303 0.33562 0.34188 0.34659 0.35093 Beta virt. eigenvalues -- 0.35395 0.36129 0.36303 0.36932 0.36995 Beta virt. eigenvalues -- 0.37429 0.37642 0.38258 0.38854 0.38999 Beta virt. eigenvalues -- 0.39475 0.39644 0.39989 0.40505 0.41186 Beta virt. eigenvalues -- 0.41394 0.42129 0.42163 0.42505 0.43197 Beta virt. eigenvalues -- 0.43561 0.43916 0.44707 0.44953 0.45380 Beta virt. eigenvalues -- 0.46146 0.46170 0.46380 0.47041 0.47343 Beta virt. eigenvalues -- 0.47965 0.48455 0.48765 0.49935 0.50771 Beta virt. eigenvalues -- 0.50874 0.51488 0.51824 0.52599 0.52972 Beta virt. eigenvalues -- 0.53425 0.53555 0.54406 0.55054 0.55191 Beta virt. eigenvalues -- 0.55600 0.56458 0.56968 0.57351 0.57945 Beta virt. eigenvalues -- 0.58861 0.59123 0.60232 0.60597 0.60686 Beta virt. eigenvalues -- 0.61760 0.62116 0.62510 0.63548 0.63986 Beta virt. eigenvalues -- 0.64530 0.65245 0.65834 0.66922 0.67582 Beta virt. eigenvalues -- 0.68038 0.68885 0.69384 0.69714 0.71044 Beta virt. eigenvalues -- 0.71747 0.72013 0.72398 0.73872 0.73961 Beta virt. eigenvalues -- 0.74231 0.74986 0.75725 0.76022 0.76706 Beta virt. eigenvalues -- 0.77568 0.78533 0.79117 0.79372 0.80160 Beta virt. eigenvalues -- 0.80385 0.80800 0.81473 0.82247 0.82280 Beta virt. eigenvalues -- 0.83352 0.83910 0.84363 0.84885 0.85366 Beta virt. eigenvalues -- 0.86179 0.86763 0.86896 0.87894 0.88196 Beta virt. eigenvalues -- 0.88481 0.89284 0.89853 0.90344 0.90794 Beta virt. eigenvalues -- 0.91600 0.92185 0.92371 0.93381 0.93788 Beta virt. eigenvalues -- 0.94054 0.95014 0.95746 0.96250 0.96344 Beta virt. eigenvalues -- 0.97265 0.98059 0.98933 0.99463 1.00446 Beta virt. eigenvalues -- 1.00711 1.01050 1.01824 1.02825 1.03538 Beta virt. eigenvalues -- 1.03876 1.04421 1.05239 1.05458 1.06148 Beta virt. eigenvalues -- 1.06268 1.06570 1.07180 1.07708 1.08892 Beta virt. eigenvalues -- 1.09183 1.09802 1.10527 1.10817 1.11676 Beta virt. eigenvalues -- 1.12074 1.12659 1.13433 1.14598 1.14914 Beta virt. eigenvalues -- 1.15379 1.16009 1.16559 1.17945 1.18567 Beta virt. eigenvalues -- 1.19257 1.19916 1.20301 1.20961 1.22088 Beta virt. eigenvalues -- 1.22340 1.23279 1.23772 1.24115 1.24676 Beta virt. eigenvalues -- 1.25254 1.26077 1.27985 1.28245 1.30192 Beta virt. eigenvalues -- 1.30444 1.30749 1.31184 1.32572 1.32838 Beta virt. eigenvalues -- 1.33764 1.34729 1.35341 1.36871 1.37582 Beta virt. eigenvalues -- 1.38425 1.39279 1.40060 1.40671 1.40936 Beta virt. eigenvalues -- 1.41302 1.42606 1.43048 1.43409 1.44615 Beta virt. eigenvalues -- 1.44876 1.45397 1.46476 1.47230 1.48163 Beta virt. eigenvalues -- 1.48995 1.49448 1.50015 1.51858 1.52271 Beta virt. eigenvalues -- 1.52591 1.53047 1.54115 1.55213 1.55329 Beta virt. eigenvalues -- 1.55817 1.56713 1.57374 1.57901 1.58300 Beta virt. eigenvalues -- 1.58705 1.59629 1.60198 1.60863 1.61841 Beta virt. eigenvalues -- 1.62315 1.63125 1.63626 1.64340 1.64839 Beta virt. eigenvalues -- 1.65238 1.65995 1.66276 1.66745 1.67082 Beta virt. eigenvalues -- 1.67421 1.68654 1.69304 1.69945 1.70086 Beta virt. eigenvalues -- 1.71518 1.72514 1.73031 1.73538 1.74737 Beta virt. eigenvalues -- 1.75687 1.76201 1.76855 1.77330 1.78197 Beta virt. eigenvalues -- 1.78590 1.80116 1.80965 1.81395 1.82565 Beta virt. eigenvalues -- 1.83033 1.84148 1.85299 1.85938 1.86266 Beta virt. eigenvalues -- 1.86908 1.87995 1.88493 1.89025 1.89439 Beta virt. eigenvalues -- 1.91025 1.91234 1.92475 1.93627 1.94016 Beta virt. eigenvalues -- 1.95593 1.96274 1.97859 1.98333 1.99464 Beta virt. eigenvalues -- 2.00597 2.01380 2.02105 2.02771 2.03969 Beta virt. eigenvalues -- 2.04455 2.05513 2.06709 2.07192 2.07683 Beta virt. eigenvalues -- 2.08579 2.09854 2.10993 2.11337 2.12291 Beta virt. eigenvalues -- 2.12538 2.13983 2.15310 2.16474 2.17562 Beta virt. eigenvalues -- 2.17718 2.18102 2.19045 2.20424 2.21771 Beta virt. eigenvalues -- 2.22500 2.22911 2.23520 2.25732 2.26188 Beta virt. eigenvalues -- 2.27061 2.28089 2.29107 2.30422 2.31491 Beta virt. eigenvalues -- 2.32947 2.33615 2.35639 2.36167 2.37228 Beta virt. eigenvalues -- 2.38255 2.39274 2.41020 2.41843 2.42022 Beta virt. eigenvalues -- 2.43842 2.46141 2.47838 2.49342 2.49716 Beta virt. eigenvalues -- 2.50711 2.52062 2.55888 2.56019 2.56908 Beta virt. eigenvalues -- 2.59462 2.61070 2.63564 2.64740 2.68073 Beta virt. eigenvalues -- 2.70086 2.70830 2.71992 2.73216 2.75371 Beta virt. eigenvalues -- 2.76045 2.78593 2.80559 2.82842 2.85928 Beta virt. eigenvalues -- 2.88891 2.89831 2.91723 2.93103 2.94552 Beta virt. eigenvalues -- 2.96921 2.99248 3.01081 3.02091 3.03197 Beta virt. eigenvalues -- 3.04243 3.06849 3.09749 3.11141 3.14839 Beta virt. eigenvalues -- 3.16465 3.20857 3.23251 3.24545 3.26107 Beta virt. eigenvalues -- 3.28401 3.28765 3.30757 3.31963 3.32996 Beta virt. eigenvalues -- 3.34227 3.34510 3.35802 3.38242 3.39895 Beta virt. eigenvalues -- 3.40516 3.42094 3.42878 3.44120 3.45861 Beta virt. eigenvalues -- 3.47867 3.48260 3.49288 3.50975 3.52490 Beta virt. eigenvalues -- 3.52566 3.53462 3.53645 3.55214 3.55753 Beta virt. eigenvalues -- 3.56007 3.57138 3.59108 3.59933 3.61376 Beta virt. eigenvalues -- 3.61670 3.63999 3.65343 3.65468 3.66014 Beta virt. eigenvalues -- 3.66748 3.68774 3.69825 3.70728 3.72920 Beta virt. eigenvalues -- 3.73561 3.74207 3.74440 3.75558 3.75858 Beta virt. eigenvalues -- 3.77455 3.79546 3.80418 3.80546 3.81719 Beta virt. eigenvalues -- 3.82554 3.83462 3.86474 3.87115 3.88650 Beta virt. eigenvalues -- 3.89425 3.89585 3.91482 3.93038 3.93629 Beta virt. eigenvalues -- 3.95244 3.96289 3.96904 3.98316 3.99578 Beta virt. eigenvalues -- 4.01253 4.02537 4.03621 4.04653 4.05875 Beta virt. eigenvalues -- 4.06592 4.07999 4.08781 4.10216 4.10899 Beta virt. eigenvalues -- 4.11763 4.12881 4.13197 4.14882 4.17045 Beta virt. eigenvalues -- 4.18358 4.19354 4.22451 4.22705 4.24456 Beta virt. eigenvalues -- 4.25314 4.26219 4.28444 4.30090 4.30640 Beta virt. eigenvalues -- 4.31358 4.33733 4.35585 4.36756 4.38071 Beta virt. eigenvalues -- 4.39289 4.39977 4.42025 4.43529 4.44760 Beta virt. eigenvalues -- 4.45571 4.47075 4.47842 4.51216 4.51904 Beta virt. eigenvalues -- 4.53619 4.54054 4.54556 4.55643 4.55998 Beta virt. eigenvalues -- 4.58248 4.58881 4.60808 4.61657 4.63094 Beta virt. eigenvalues -- 4.65120 4.65758 4.66366 4.67706 4.69113 Beta virt. eigenvalues -- 4.70508 4.72167 4.73539 4.75167 4.75514 Beta virt. eigenvalues -- 4.76640 4.78800 4.80296 4.82756 4.84409 Beta virt. eigenvalues -- 4.86305 4.87853 4.89000 4.90210 4.91658 Beta virt. eigenvalues -- 4.92586 4.96078 4.96607 4.98659 5.00381 Beta virt. eigenvalues -- 5.01028 5.03416 5.04474 5.04866 5.06502 Beta virt. eigenvalues -- 5.07685 5.10359 5.10747 5.11558 5.12262 Beta virt. eigenvalues -- 5.14805 5.16058 5.17085 5.18847 5.20566 Beta virt. eigenvalues -- 5.22140 5.22392 5.24783 5.25329 5.25935 Beta virt. eigenvalues -- 5.26436 5.28791 5.30425 5.32558 5.34496 Beta virt. eigenvalues -- 5.35845 5.37666 5.38285 5.39185 5.44135 Beta virt. eigenvalues -- 5.44755 5.46733 5.47166 5.49700 5.50442 Beta virt. eigenvalues -- 5.52728 5.54611 5.56315 5.57524 5.59802 Beta virt. eigenvalues -- 5.62696 5.64918 5.65738 5.66529 5.72928 Beta virt. eigenvalues -- 5.74725 5.79873 5.80391 5.84447 5.87439 Beta virt. eigenvalues -- 5.88072 5.88899 5.91046 5.92534 5.95690 Beta virt. eigenvalues -- 5.96317 5.97298 5.99673 6.02534 6.04292 Beta virt. eigenvalues -- 6.05602 6.09357 6.12680 6.19155 6.22847 Beta virt. eigenvalues -- 6.23809 6.28459 6.34056 6.39578 6.44715 Beta virt. eigenvalues -- 6.46571 6.47650 6.50691 6.54643 6.58059 Beta virt. eigenvalues -- 6.59861 6.61583 6.63661 6.64667 6.66191 Beta virt. eigenvalues -- 6.68312 6.69348 6.73662 6.76444 6.77325 Beta virt. eigenvalues -- 6.80446 6.82536 6.87805 6.93613 6.96658 Beta virt. eigenvalues -- 7.03001 7.07282 7.10898 7.14655 7.15204 Beta virt. eigenvalues -- 7.19861 7.23378 7.25806 7.31880 7.35350 Beta virt. eigenvalues -- 7.44451 7.52906 7.64462 7.74916 7.88343 Beta virt. eigenvalues -- 7.94594 8.23810 8.29615 13.06956 14.50643 Beta virt. eigenvalues -- 16.44716 17.10410 17.42229 17.52868 17.77125 Beta virt. eigenvalues -- 18.25393 19.19064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.401741 0.472728 0.010000 -0.016492 -0.036762 -0.029619 2 C 0.472728 6.807394 0.427984 0.423512 -0.313301 0.016782 3 H 0.010000 0.427984 0.356770 0.005602 -0.012227 -0.024163 4 H -0.016492 0.423512 0.005602 0.372993 -0.057802 0.022967 5 C -0.036762 -0.313301 -0.012227 -0.057802 6.187491 -0.740587 6 C -0.029619 0.016782 -0.024163 0.022967 -0.740587 6.580682 7 H -0.009877 0.014457 -0.002444 0.003005 -0.169896 0.473905 8 H -0.034606 -0.136875 -0.011480 -0.004481 -0.105167 0.441562 9 C 0.002331 -0.029425 0.003815 -0.001591 0.104718 -0.052920 10 H 0.001835 0.008867 0.000875 -0.000274 0.016823 0.004264 11 H 0.000293 -0.002874 0.000381 -0.000119 0.001656 -0.032317 12 C -0.001094 -0.016707 0.000298 -0.000157 -0.045842 -0.021236 13 H 0.000217 0.000658 0.000186 0.000010 0.004393 -0.027687 14 H -0.000163 -0.001176 0.000090 -0.000042 0.012825 0.008713 15 C -0.009709 -0.086778 -0.016950 -0.021424 -0.178052 -0.044785 16 H -0.003608 -0.041043 -0.009502 0.001872 -0.002573 0.020719 17 H -0.000059 -0.007695 0.002577 -0.004614 -0.017866 -0.092136 18 H -0.000727 -0.025054 -0.003226 -0.005970 -0.114546 0.026237 19 O 0.014987 0.061356 -0.000448 0.002073 -0.650089 0.145987 20 H 0.007127 -0.019824 -0.003320 -0.002726 0.066995 -0.047274 21 O 0.000067 0.000556 -0.000119 0.000072 -0.007773 0.002414 22 O 0.000061 0.000410 -0.000016 0.000024 0.002582 -0.013392 7 8 9 10 11 12 1 H -0.009877 -0.034606 0.002331 0.001835 0.000293 -0.001094 2 C 0.014457 -0.136875 -0.029425 0.008867 -0.002874 -0.016707 3 H -0.002444 -0.011480 0.003815 0.000875 0.000381 0.000298 4 H 0.003005 -0.004481 -0.001591 -0.000274 -0.000119 -0.000157 5 C -0.169896 -0.105167 0.104718 0.016823 0.001656 -0.045842 6 C 0.473905 0.441562 -0.052920 0.004264 -0.032317 -0.021236 7 H 0.530399 0.000771 -0.086422 0.024918 -0.023182 -0.054576 8 H 0.000771 0.577941 -0.106037 -0.021879 0.005491 0.008359 9 C -0.086422 -0.106037 5.906251 0.286835 0.385834 -0.148777 10 H 0.024918 -0.021879 0.286835 0.581403 -0.022569 -0.058113 11 H -0.023182 0.005491 0.385834 -0.022569 0.496622 -0.008150 12 C -0.054576 0.008359 -0.148777 -0.058113 -0.008150 6.072706 13 H -0.006717 -0.020254 0.003418 -0.021679 0.006759 0.381016 14 H -0.001607 -0.001337 -0.009557 0.012428 -0.024713 0.316752 15 C -0.024621 0.046688 -0.021381 -0.020328 -0.006324 0.002337 16 H 0.002312 0.009567 -0.004586 -0.002094 -0.000822 0.003012 17 H -0.015218 0.002906 0.020158 -0.004888 -0.006313 0.001626 18 H 0.002717 0.002370 0.003053 -0.001519 0.002644 0.000360 19 O 0.032457 -0.003732 0.001375 -0.012814 0.006733 0.006275 20 H -0.002601 0.000841 0.009660 -0.002319 -0.000964 -0.000206 21 O 0.003365 0.004112 0.077077 -0.033829 0.010508 -0.085193 22 O 0.001372 -0.004201 0.028655 -0.019451 -0.024275 -0.052125 13 14 15 16 17 18 1 H 0.000217 -0.000163 -0.009709 -0.003608 -0.000059 -0.000727 2 C 0.000658 -0.001176 -0.086778 -0.041043 -0.007695 -0.025054 3 H 0.000186 0.000090 -0.016950 -0.009502 0.002577 -0.003226 4 H 0.000010 -0.000042 -0.021424 0.001872 -0.004614 -0.005970 5 C 0.004393 0.012825 -0.178052 -0.002573 -0.017866 -0.114546 6 C -0.027687 0.008713 -0.044785 0.020719 -0.092136 0.026237 7 H -0.006717 -0.001607 -0.024621 0.002312 -0.015218 0.002717 8 H -0.020254 -0.001337 0.046688 0.009567 0.002906 0.002370 9 C 0.003418 -0.009557 -0.021381 -0.004586 0.020158 0.003053 10 H -0.021679 0.012428 -0.020328 -0.002094 -0.004888 -0.001519 11 H 0.006759 -0.024713 -0.006324 -0.000822 -0.006313 0.002644 12 C 0.381016 0.316752 0.002337 0.003012 0.001626 0.000360 13 H 0.453313 -0.047156 0.001459 -0.000071 0.000061 0.000163 14 H -0.047156 0.443266 0.001976 0.000170 -0.000101 -0.000043 15 C 0.001459 0.001976 6.408035 0.374448 0.409085 0.455071 16 H -0.000071 0.000170 0.374448 0.364827 -0.012919 0.000615 17 H 0.000061 -0.000101 0.409085 -0.012919 0.433001 -0.017003 18 H 0.000163 -0.000043 0.455071 0.000615 -0.017003 0.405860 19 O -0.000264 -0.000613 0.055320 -0.000403 0.029388 0.004915 20 H 0.000008 0.000008 0.013161 -0.000265 0.011545 -0.002036 21 O 0.036823 -0.050150 -0.000976 0.000132 -0.000007 -0.000131 22 O 0.004359 0.022069 0.000758 0.000072 0.000390 0.000131 19 20 21 22 1 H 0.014987 0.007127 0.000067 0.000061 2 C 0.061356 -0.019824 0.000556 0.000410 3 H -0.000448 -0.003320 -0.000119 -0.000016 4 H 0.002073 -0.002726 0.000072 0.000024 5 C -0.650089 0.066995 -0.007773 0.002582 6 C 0.145987 -0.047274 0.002414 -0.013392 7 H 0.032457 -0.002601 0.003365 0.001372 8 H -0.003732 0.000841 0.004112 -0.004201 9 C 0.001375 0.009660 0.077077 0.028655 10 H -0.012814 -0.002319 -0.033829 -0.019451 11 H 0.006733 -0.000964 0.010508 -0.024275 12 C 0.006275 -0.000206 -0.085193 -0.052125 13 H -0.000264 0.000008 0.036823 0.004359 14 H -0.000613 0.000008 -0.050150 0.022069 15 C 0.055320 0.013161 -0.000976 0.000758 16 H -0.000403 -0.000265 0.000132 0.000072 17 H 0.029388 0.011545 -0.000007 0.000390 18 H 0.004915 -0.002036 -0.000131 0.000131 19 O 8.923705 0.161744 0.000492 -0.000246 20 H 0.161744 0.704550 -0.000170 0.000090 21 O 0.000492 -0.000170 8.494004 -0.230282 22 O -0.000246 0.000090 -0.230282 8.612717 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000462 0.000047 0.000289 -0.000503 -0.002409 0.001560 2 C 0.000047 -0.003277 0.000838 -0.001190 -0.003412 0.001221 3 H 0.000289 0.000838 0.000636 -0.000787 -0.002181 0.001903 4 H -0.000503 -0.001190 -0.000787 0.001779 0.002951 -0.001964 5 C -0.002409 -0.003412 -0.002181 0.002951 0.006503 -0.024609 6 C 0.001560 0.001221 0.001903 -0.001964 -0.024609 0.039079 7 H -0.000963 -0.004648 -0.001383 0.000876 0.011552 -0.024337 8 H 0.001108 0.004022 0.000661 -0.000752 0.000202 0.012281 9 C 0.000005 0.004752 0.000032 0.000274 0.005986 -0.001099 10 H -0.000302 -0.001720 -0.000137 0.000086 -0.001806 -0.012455 11 H -0.000026 -0.000742 -0.000078 0.000034 0.001587 -0.000817 12 C 0.000064 -0.000748 0.000030 -0.000063 0.007528 0.004043 13 H -0.000053 -0.000221 0.000000 -0.000012 -0.000658 -0.002208 14 H 0.000028 0.000423 -0.000001 0.000018 -0.001558 -0.000732 15 C 0.000017 0.000671 -0.000159 0.000431 -0.000852 0.001644 16 H 0.000041 0.000787 0.000016 -0.000049 0.001072 0.001169 17 H 0.000022 0.000893 0.000041 -0.000104 0.004773 0.001076 18 H 0.000186 0.000269 0.000185 -0.000476 -0.003825 0.001754 19 O 0.000099 0.000934 -0.000030 -0.000051 0.000968 -0.000177 20 H 0.000294 0.001127 0.000156 -0.000589 -0.002796 0.002907 21 O -0.000002 -0.000174 -0.000004 -0.000011 0.000112 -0.000491 22 O 0.000015 0.000187 0.000019 0.000002 0.000925 -0.000170 7 8 9 10 11 12 1 H -0.000963 0.001108 0.000005 -0.000302 -0.000026 0.000064 2 C -0.004648 0.004022 0.004752 -0.001720 -0.000742 -0.000748 3 H -0.001383 0.000661 0.000032 -0.000137 -0.000078 0.000030 4 H 0.000876 -0.000752 0.000274 0.000086 0.000034 -0.000063 5 C 0.011552 0.000202 0.005986 -0.001806 0.001587 0.007528 6 C -0.024337 0.012281 -0.001099 -0.012455 -0.000817 0.004043 7 H 0.020295 -0.007142 -0.009114 0.003816 0.003399 0.009722 8 H -0.007142 0.003904 -0.005293 -0.001223 -0.001435 -0.006013 9 C -0.009114 -0.005293 0.086826 -0.039347 -0.005629 -0.009174 10 H 0.003816 -0.001223 -0.039347 0.023775 0.005263 0.020127 11 H 0.003399 -0.001435 -0.005629 0.005263 0.002919 -0.004670 12 C 0.009722 -0.006013 -0.009174 0.020127 -0.004670 -0.056709 13 H 0.000751 -0.001034 -0.005356 0.000438 0.001093 0.011221 14 H -0.003454 0.002327 0.003878 -0.006296 0.000045 0.014076 15 C 0.000894 -0.000689 -0.001176 0.000466 0.000196 0.000292 16 H -0.000144 -0.000169 -0.001313 0.000145 -0.000179 -0.000251 17 H 0.001128 -0.000571 -0.004762 0.001356 -0.000268 -0.000368 18 H -0.000624 0.000265 0.000352 -0.000341 0.000125 0.000045 19 O 0.001095 -0.001573 -0.001668 0.001275 0.000505 0.000212 20 H -0.000564 0.000633 -0.001498 -0.000612 -0.000208 -0.000186 21 O 0.000345 -0.000468 -0.012850 0.022583 -0.002142 -0.016424 22 O -0.000299 0.000264 0.007040 -0.008901 0.001609 0.014886 13 14 15 16 17 18 1 H -0.000053 0.000028 0.000017 0.000041 0.000022 0.000186 2 C -0.000221 0.000423 0.000671 0.000787 0.000893 0.000269 3 H 0.000000 -0.000001 -0.000159 0.000016 0.000041 0.000185 4 H -0.000012 0.000018 0.000431 -0.000049 -0.000104 -0.000476 5 C -0.000658 -0.001558 -0.000852 0.001072 0.004773 -0.003825 6 C -0.002208 -0.000732 0.001644 0.001169 0.001076 0.001754 7 H 0.000751 -0.003454 0.000894 -0.000144 0.001128 -0.000624 8 H -0.001034 0.002327 -0.000689 -0.000169 -0.000571 0.000265 9 C -0.005356 0.003878 -0.001176 -0.001313 -0.004762 0.000352 10 H 0.000438 -0.006296 0.000466 0.000145 0.001356 -0.000341 11 H 0.001093 0.000045 0.000196 -0.000179 -0.000268 0.000125 12 C 0.011221 0.014076 0.000292 -0.000251 -0.000368 0.000045 13 H 0.002648 -0.000847 0.000091 0.000004 0.000041 -0.000003 14 H -0.000847 -0.005458 -0.000313 0.000044 0.000083 -0.000018 15 C 0.000091 -0.000313 0.000095 0.000384 -0.000581 -0.000734 16 H 0.000004 0.000044 0.000384 -0.000765 -0.000928 0.000498 17 H 0.000041 0.000083 -0.000581 -0.000928 -0.001246 0.000247 18 H -0.000003 -0.000018 -0.000734 0.000498 0.000247 0.000848 19 O 0.000069 -0.000233 0.000107 -0.000222 -0.000713 0.000290 20 H 0.000032 0.000018 -0.000558 -0.000131 -0.000099 0.000975 21 O -0.003804 0.003321 0.000233 -0.000023 -0.000177 0.000015 22 O 0.002176 -0.009265 -0.000269 -0.000086 -0.000016 0.000010 19 20 21 22 1 H 0.000099 0.000294 -0.000002 0.000015 2 C 0.000934 0.001127 -0.000174 0.000187 3 H -0.000030 0.000156 -0.000004 0.000019 4 H -0.000051 -0.000589 -0.000011 0.000002 5 C 0.000968 -0.002796 0.000112 0.000925 6 C -0.000177 0.002907 -0.000491 -0.000170 7 H 0.001095 -0.000564 0.000345 -0.000299 8 H -0.001573 0.000633 -0.000468 0.000264 9 C -0.001668 -0.001498 -0.012850 0.007040 10 H 0.001275 -0.000612 0.022583 -0.008901 11 H 0.000505 -0.000208 -0.002142 0.001609 12 C 0.000212 -0.000186 -0.016424 0.014886 13 H 0.000069 0.000032 -0.003804 0.002176 14 H -0.000233 0.000018 0.003321 -0.009265 15 C 0.000107 -0.000558 0.000233 -0.000269 16 H -0.000222 -0.000131 -0.000023 -0.000086 17 H -0.000713 -0.000099 -0.000177 -0.000016 18 H 0.000290 0.000975 0.000015 0.000010 19 O 0.000325 -0.001063 0.000410 -0.000197 20 H -0.001063 0.002097 -0.000069 0.000012 21 O 0.000410 -0.000069 0.442062 -0.146243 22 O -0.000197 0.000012 -0.146243 0.846052 Mulliken charges and spin densities: 1 2 1 H 0.231331 -0.000020 2 C -1.553949 0.000040 3 H 0.275318 0.000046 4 H 0.283562 -0.000102 5 C 2.055001 0.000056 6 C -0.618115 -0.000421 7 H 0.307482 0.001203 8 H 0.349442 -0.000692 9 C -0.372485 0.010868 10 H 0.283511 0.006193 11 H 0.235699 0.000581 12 C -0.300565 -0.012359 13 H 0.230986 0.004368 14 H 0.318362 -0.003912 15 C -1.337009 0.000192 16 H 0.300141 -0.000099 17 H 0.268082 -0.000171 18 H 0.266121 0.000042 19 O -0.778199 0.000362 20 H 0.105976 -0.000121 21 O -0.220991 0.286197 22 O -0.329701 0.707751 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.763738 -0.000036 5 C 2.055001 0.000056 6 C 0.038810 0.000089 9 C 0.146725 0.017642 12 C 0.248784 -0.011903 15 C -0.502666 -0.000036 19 O -0.672223 0.000241 21 O -0.220991 0.286197 22 O -0.329701 0.707751 Electronic spatial extent (au): = 1888.2653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7617 Y= -0.7695 Z= -1.1495 Tot= 4.0080 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4265 YY= -55.3466 ZZ= -56.4111 XY= -6.6735 XZ= -1.5047 YZ= 1.8260 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0318 YY= 3.0481 ZZ= 1.9836 XY= -6.6735 XZ= -1.5047 YZ= 1.8260 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -57.0275 YYY= -2.3812 ZZZ= 4.0546 XYY= 6.4915 XXY= -8.3628 XXZ= 7.5981 XZZ= 2.6419 YZZ= 2.8746 YYZ= 2.7651 XYZ= -1.9155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1989.2229 YYYY= -302.0295 ZZZZ= -207.8515 XXXY= -60.3503 XXXZ= -62.4690 YYYX= 4.1158 YYYZ= -3.2221 ZZZX= -19.0161 ZZZY= 2.2783 XXYY= -363.9667 XXZZ= -327.4414 YYZZ= -90.3323 XXYZ= 14.2063 YYXZ= -2.4533 ZZXY= -6.4456 N-N= 4.766846158409D+02 E-N=-2.033326821014D+03 KE= 4.590208282640D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01150 -0.00410 -0.00384 2 C(13) 0.00005 0.05809 0.02073 0.01938 3 H(1) 0.00000 0.00456 0.00163 0.00152 4 H(1) 0.00002 0.09775 0.03488 0.03260 5 C(13) 0.00035 0.39317 0.14029 0.13115 6 C(13) -0.00075 -0.84830 -0.30270 -0.28296 7 H(1) 0.00003 0.11495 0.04102 0.03834 8 H(1) 0.00010 0.46711 0.16668 0.15581 9 C(13) 0.00600 6.74381 2.40636 2.24949 10 H(1) -0.00018 -0.78296 -0.27938 -0.26117 11 H(1) -0.00015 -0.68325 -0.24380 -0.22791 12 C(13) -0.01058 -11.88949 -4.24247 -3.96591 13 H(1) 0.00043 1.92748 0.68777 0.64294 14 H(1) 0.00270 12.04953 4.29957 4.01929 15 C(13) 0.00003 0.03724 0.01329 0.01242 16 H(1) 0.00000 0.00062 0.00022 0.00021 17 H(1) 0.00000 0.01256 0.00448 0.00419 18 H(1) 0.00000 -0.01791 -0.00639 -0.00597 19 O(17) -0.00006 0.03431 0.01224 0.01144 20 H(1) 0.00000 -0.00705 -0.00252 -0.00235 21 O(17) 0.04089 -24.78512 -8.84395 -8.26743 22 O(17) 0.03822 -23.17150 -8.26817 -7.72918 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000785 -0.000305 -0.000480 2 Atom 0.001098 -0.000510 -0.000587 3 Atom 0.000821 -0.000461 -0.000360 4 Atom 0.000714 -0.000347 -0.000368 5 Atom 0.002556 -0.001290 -0.001266 6 Atom 0.003777 -0.002001 -0.001775 7 Atom 0.002465 -0.001548 -0.000918 8 Atom 0.002077 -0.000471 -0.001606 9 Atom 0.017252 -0.000440 -0.016812 10 Atom 0.006403 -0.005073 -0.001330 11 Atom 0.012855 -0.005046 -0.007809 12 Atom 0.010060 -0.000396 -0.009664 13 Atom 0.000858 0.006630 -0.007488 14 Atom 0.000854 -0.000218 -0.000636 15 Atom 0.001730 -0.000806 -0.000924 16 Atom 0.001406 -0.000704 -0.000702 17 Atom 0.002097 -0.000765 -0.001331 18 Atom 0.000994 -0.000437 -0.000557 19 Atom 0.001529 -0.000816 -0.000714 20 Atom 0.000990 -0.000568 -0.000421 21 Atom 0.003355 0.013384 -0.016739 22 Atom -0.003958 0.046427 -0.042468 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000436 0.000093 0.000027 2 Atom 0.000386 0.000216 0.000051 3 Atom 0.000213 0.000377 0.000062 4 Atom 0.000097 0.000040 0.000013 5 Atom 0.000041 -0.000322 0.000055 6 Atom 0.001641 0.001468 0.000287 7 Atom 0.001071 0.001698 0.000475 8 Atom 0.001994 0.000279 0.000203 9 Atom -0.015346 0.000535 -0.000955 10 Atom 0.000567 -0.005479 0.000086 11 Atom -0.002416 0.000923 -0.001515 12 Atom 0.010224 0.006177 0.001440 13 Atom 0.011401 -0.000421 0.000780 14 Atom 0.009828 0.010102 0.007612 15 Atom -0.000539 0.000200 -0.000027 16 Atom -0.000549 0.000601 -0.000177 17 Atom -0.001219 -0.000202 0.000063 18 Atom -0.000376 -0.000009 0.000001 19 Atom 0.000242 -0.000680 -0.000083 20 Atom 0.000050 -0.000472 -0.000016 21 Atom -0.792208 -0.772395 0.851632 22 Atom -1.548697 -1.477803 1.529031 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.260 -0.093 -0.087 -0.1163 0.1300 0.9847 1 H(1) Bbb -0.0005 -0.244 -0.087 -0.081 -0.3161 0.9350 -0.1608 Bcc 0.0009 0.504 0.180 0.168 0.9416 0.3300 0.0677 Baa -0.0006 -0.083 -0.029 -0.028 -0.0954 -0.1298 0.9869 2 C(13) Bbb -0.0006 -0.080 -0.029 -0.027 -0.2336 0.9667 0.1045 Bcc 0.0012 0.163 0.058 0.054 0.9676 0.2206 0.1225 Baa -0.0005 -0.264 -0.094 -0.088 -0.1514 0.9881 -0.0288 3 H(1) Bbb -0.0005 -0.251 -0.089 -0.084 -0.2778 -0.0146 0.9605 Bcc 0.0010 0.515 0.184 0.172 0.9486 0.1534 0.2766 Baa -0.0004 -0.199 -0.071 -0.067 0.0067 -0.4418 0.8971 4 H(1) Bbb -0.0004 -0.187 -0.067 -0.062 -0.0977 0.8925 0.4403 Bcc 0.0007 0.387 0.138 0.129 0.9952 0.0906 0.0372 Baa -0.0014 -0.181 -0.065 -0.060 0.0662 -0.6971 0.7139 5 C(13) Bbb -0.0012 -0.165 -0.059 -0.055 0.0513 0.7169 0.6953 Bcc 0.0026 0.347 0.124 0.116 0.9965 0.0094 -0.0832 Baa -0.0025 -0.330 -0.118 -0.110 -0.3034 0.9149 0.2663 6 C(13) Bbb -0.0021 -0.282 -0.101 -0.094 -0.1443 -0.3204 0.9362 Bcc 0.0046 0.612 0.218 0.204 0.9419 0.2456 0.2292 Baa -0.0018 -0.974 -0.348 -0.325 -0.1584 0.9651 -0.2085 7 H(1) Bbb -0.0016 -0.864 -0.308 -0.288 -0.4092 0.1280 0.9034 Bcc 0.0034 1.838 0.656 0.613 0.8986 0.2284 0.3746 Baa -0.0017 -0.882 -0.315 -0.294 0.1586 -0.4217 0.8928 8 H(1) Bbb -0.0015 -0.823 -0.293 -0.274 -0.4583 0.7694 0.4449 Bcc 0.0032 1.704 0.608 0.568 0.8745 0.4797 0.0712 Baa -0.0169 -2.264 -0.808 -0.755 0.0180 0.0748 0.9970 9 C(13) Bbb -0.0093 -1.243 -0.444 -0.415 0.5006 0.8625 -0.0737 Bcc 0.0261 3.508 1.252 1.170 0.8655 -0.5005 0.0219 Baa -0.0052 -2.774 -0.990 -0.925 -0.1704 0.9498 -0.2625 10 H(1) Bbb -0.0041 -2.166 -0.773 -0.722 0.4276 0.3113 0.8487 Bcc 0.0093 4.939 1.762 1.648 0.8878 0.0324 -0.4591 Baa -0.0085 -4.524 -1.614 -1.509 0.0066 0.4076 0.9131 11 H(1) Bbb -0.0048 -2.537 -0.905 -0.846 0.1451 0.9031 -0.4042 Bcc 0.0132 7.061 2.520 2.355 0.9894 -0.1351 0.0531 Baa -0.0117 -1.575 -0.562 -0.525 -0.3540 0.2031 0.9129 12 C(13) Bbb -0.0059 -0.793 -0.283 -0.265 -0.4073 0.8452 -0.3460 Bcc 0.0176 2.368 0.845 0.790 0.8419 0.4943 0.2165 Baa -0.0086 -4.592 -1.639 -1.532 0.6325 -0.5034 0.5886 13 H(1) Bbb -0.0069 -3.683 -1.314 -1.228 -0.4724 0.3514 0.8083 Bcc 0.0155 8.275 2.953 2.760 0.6138 0.7893 0.0155 Baa -0.0105 -5.579 -1.991 -1.861 0.7754 -0.3572 -0.5207 14 H(1) Bbb -0.0080 -4.271 -1.524 -1.425 -0.0913 0.7526 -0.6521 Bcc 0.0185 9.851 3.515 3.286 0.6248 0.5532 0.5510 Baa -0.0009 -0.127 -0.045 -0.042 -0.1476 -0.3959 0.9064 15 C(13) Bbb -0.0009 -0.122 -0.044 -0.041 0.1516 0.8965 0.4162 Bcc 0.0019 0.249 0.089 0.083 0.9774 -0.1988 0.0723 Baa -0.0009 -0.471 -0.168 -0.157 -0.0768 0.5728 0.8161 16 H(1) Bbb -0.0008 -0.438 -0.156 -0.146 0.3342 0.7859 -0.5202 Bcc 0.0017 0.909 0.324 0.303 0.9394 -0.2328 0.2518 Baa -0.0013 -0.717 -0.256 -0.239 0.0790 0.0582 0.9952 17 H(1) Bbb -0.0012 -0.647 -0.231 -0.216 0.3401 0.9368 -0.0818 Bcc 0.0026 1.364 0.487 0.455 0.9371 -0.3449 -0.0542 Baa -0.0006 -0.297 -0.106 -0.099 0.0141 0.0329 0.9994 18 H(1) Bbb -0.0005 -0.283 -0.101 -0.094 0.2389 0.9704 -0.0353 Bcc 0.0011 0.580 0.207 0.193 0.9709 -0.2392 -0.0058 Baa -0.0009 0.066 0.023 0.022 0.2433 0.2111 0.9467 19 O(17) Bbb -0.0008 0.061 0.022 0.020 -0.1508 0.9724 -0.1781 Bcc 0.0017 -0.126 -0.045 -0.042 0.9581 0.0994 -0.2685 Baa -0.0006 -0.304 -0.109 -0.101 0.0383 0.9728 0.2285 20 H(1) Bbb -0.0006 -0.301 -0.107 -0.100 0.2898 -0.2296 0.9291 Bcc 0.0011 0.605 0.216 0.202 0.9563 0.0306 -0.2907 Baa -0.8536 61.764 22.039 20.602 0.0305 0.7145 -0.6990 21 O(17) Bbb -0.7578 54.834 19.566 18.291 0.8233 0.3786 0.4230 Bcc 1.6114 -116.598 -41.605 -38.893 -0.5668 0.5883 0.5767 Baa -1.5368 111.204 39.680 37.094 0.4144 0.8086 -0.4176 22 O(17) Bbb -1.5011 108.621 38.759 36.232 0.7051 0.0050 0.7091 Bcc 3.0380 -219.826 -78.439 -73.326 -0.5755 0.5883 0.5681 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000395084 0.003060152 -0.000473840 2 6 0.001228905 0.000827303 0.000475493 3 1 0.000527872 -0.000087694 0.003186492 4 1 0.003049640 -0.000723561 -0.000612301 5 6 0.000254559 -0.000576632 0.004666198 6 6 -0.000474703 0.001148716 0.000484522 7 1 -0.000160053 0.000079984 0.003079042 8 1 0.000267783 0.002991196 -0.000523432 9 6 -0.000475180 -0.001004511 -0.000804845 10 1 0.000282066 -0.000177623 -0.003161344 11 1 -0.000744251 -0.002796989 0.000687234 12 6 0.004077957 0.003757600 0.002573731 13 1 -0.000480185 0.002918025 -0.001295415 14 1 -0.001032577 0.000264752 0.002804701 15 6 0.000090231 -0.001554437 0.000005908 16 1 -0.000084275 -0.001258909 0.002966040 17 1 -0.001762734 -0.002018925 -0.001207404 18 1 0.002583559 -0.001770706 -0.000656373 19 8 -0.006337777 0.004423862 -0.005239697 20 1 0.007065531 -0.003223212 -0.004124900 21 8 -0.000668015 0.012518215 -0.012638134 22 8 -0.007603436 -0.016796608 0.009808324 ------------------------------------------------------------------- Cartesian Forces: Max 0.016796608 RMS 0.004086984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020831787 RMS 0.003127627 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00282 0.00284 0.00295 0.00464 Eigenvalues --- 0.00858 0.01120 0.03239 0.03742 0.04255 Eigenvalues --- 0.04716 0.04899 0.04955 0.05378 0.05412 Eigenvalues --- 0.05464 0.05552 0.05558 0.05850 0.06570 Eigenvalues --- 0.08040 0.08687 0.11728 0.11971 0.12465 Eigenvalues --- 0.13798 0.15969 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16589 Eigenvalues --- 0.21917 0.21975 0.22057 0.25000 0.28353 Eigenvalues --- 0.28825 0.28839 0.28913 0.30097 0.33917 Eigenvalues --- 0.33934 0.34035 0.34049 0.34168 0.34172 Eigenvalues --- 0.34249 0.34298 0.34319 0.34320 0.34352 Eigenvalues --- 0.34475 0.36587 0.39147 0.54058 0.60944 RFO step: Lambda=-2.69828341D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03263284 RMS(Int)= 0.00018287 Iteration 2 RMS(Cart)= 0.00025748 RMS(Int)= 0.00000853 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06795 -0.00308 0.00000 -0.00891 -0.00891 2.05904 R2 2.07047 -0.00316 0.00000 -0.00919 -0.00919 2.06128 R3 2.07247 -0.00312 0.00000 -0.00909 -0.00909 2.06338 R4 2.90369 -0.00656 0.00000 -0.02255 -0.02255 2.88114 R5 2.91374 -0.00754 0.00000 -0.02633 -0.02633 2.88741 R6 2.90340 -0.00672 0.00000 -0.02308 -0.02308 2.88032 R7 2.72730 -0.00946 0.00000 -0.02400 -0.02400 2.70330 R8 2.07442 -0.00307 0.00000 -0.00899 -0.00899 2.06543 R9 2.07470 -0.00304 0.00000 -0.00890 -0.00890 2.06580 R10 2.90185 -0.00682 0.00000 -0.02337 -0.02337 2.87848 R11 2.06829 -0.00318 0.00000 -0.00919 -0.00919 2.05910 R12 2.06911 -0.00295 0.00000 -0.00853 -0.00853 2.06058 R13 2.87770 -0.00634 0.00000 -0.02089 -0.02089 2.85681 R14 2.06793 -0.00318 0.00000 -0.00918 -0.00918 2.05875 R15 2.06740 -0.00294 0.00000 -0.00849 -0.00849 2.05891 R16 2.76474 -0.00966 0.00000 -0.02622 -0.02622 2.73852 R17 2.07040 -0.00314 0.00000 -0.00910 -0.00910 2.06130 R18 2.06536 -0.00285 0.00000 -0.00821 -0.00821 2.05714 R19 2.07271 -0.00313 0.00000 -0.00913 -0.00913 2.06358 R20 1.82679 -0.00873 0.00000 -0.01607 -0.01607 1.81072 R21 2.50201 -0.02083 0.00000 -0.03403 -0.03403 2.46798 A1 1.89613 0.00053 0.00000 0.00285 0.00284 1.89897 A2 1.88758 0.00062 0.00000 0.00426 0.00426 1.89184 A3 1.92723 -0.00041 0.00000 -0.00252 -0.00253 1.92470 A4 1.87821 0.00072 0.00000 0.00445 0.00444 1.88265 A5 1.94208 -0.00068 0.00000 -0.00442 -0.00443 1.93765 A6 1.93092 -0.00070 0.00000 -0.00410 -0.00411 1.92682 A7 1.91322 0.00002 0.00000 -0.00092 -0.00093 1.91229 A8 1.92737 0.00036 0.00000 0.00048 0.00046 1.92783 A9 1.90930 -0.00012 0.00000 0.00233 0.00233 1.91162 A10 1.96357 -0.00074 0.00000 -0.00713 -0.00713 1.95644 A11 1.83211 0.00047 0.00000 0.00465 0.00465 1.83676 A12 1.91563 0.00001 0.00000 0.00098 0.00099 1.91661 A13 1.89040 0.00068 0.00000 0.00049 0.00045 1.89085 A14 1.86641 0.00076 0.00000 0.00463 0.00464 1.87105 A15 2.00997 -0.00229 0.00000 -0.01175 -0.01176 1.99821 A16 1.86460 -0.00022 0.00000 0.00414 0.00413 1.86873 A17 1.91767 0.00051 0.00000 -0.00057 -0.00061 1.91707 A18 1.90885 0.00068 0.00000 0.00428 0.00430 1.91315 A19 1.91344 0.00048 0.00000 0.00217 0.00218 1.91562 A20 1.93576 0.00011 0.00000 -0.00196 -0.00196 1.93379 A21 1.93727 -0.00147 0.00000 -0.00762 -0.00762 1.92965 A22 1.88276 -0.00014 0.00000 0.00276 0.00275 1.88551 A23 1.90983 0.00041 0.00000 0.00213 0.00213 1.91196 A24 1.88367 0.00065 0.00000 0.00286 0.00284 1.88651 A25 1.95820 -0.00013 0.00000 -0.00145 -0.00145 1.95675 A26 1.96611 -0.00044 0.00000 -0.00504 -0.00504 1.96107 A27 1.93978 -0.00083 0.00000 -0.00339 -0.00339 1.93639 A28 1.91897 0.00017 0.00000 0.00111 0.00109 1.92006 A29 1.80550 0.00067 0.00000 0.00598 0.00598 1.81147 A30 1.86657 0.00068 0.00000 0.00396 0.00395 1.87052 A31 1.94082 -0.00074 0.00000 -0.00474 -0.00475 1.93607 A32 1.94052 -0.00071 0.00000 -0.00473 -0.00475 1.93577 A33 1.92563 -0.00058 0.00000 -0.00305 -0.00306 1.92257 A34 1.89516 0.00067 0.00000 0.00311 0.00309 1.89825 A35 1.87646 0.00076 0.00000 0.00538 0.00537 1.88184 A36 1.88307 0.00071 0.00000 0.00473 0.00472 1.88780 A37 1.90059 -0.00195 0.00000 -0.01199 -0.01199 1.88860 A38 1.94783 -0.00365 0.00000 -0.01446 -0.01446 1.93337 D1 0.99714 0.00036 0.00000 0.00545 0.00546 1.00260 D2 -3.11312 -0.00032 0.00000 -0.00391 -0.00391 -3.11703 D3 -1.00299 -0.00015 0.00000 -0.00089 -0.00089 -1.00388 D4 -1.10996 0.00042 0.00000 0.00649 0.00650 -1.10347 D5 1.06296 -0.00026 0.00000 -0.00287 -0.00287 1.06009 D6 -3.11009 -0.00009 0.00000 0.00015 0.00015 -3.10994 D7 3.08622 0.00042 0.00000 0.00650 0.00650 3.09272 D8 -1.02404 -0.00025 0.00000 -0.00286 -0.00287 -1.02691 D9 1.08609 -0.00009 0.00000 0.00016 0.00016 1.08625 D10 1.01400 0.00013 0.00000 -0.02123 -0.02123 0.99276 D11 -0.98987 -0.00034 0.00000 -0.02862 -0.02862 -1.01849 D12 -3.11469 -0.00029 0.00000 -0.02991 -0.02990 3.13860 D13 -1.13773 0.00016 0.00000 -0.01620 -0.01621 -1.15394 D14 3.14158 -0.00031 0.00000 -0.02358 -0.02359 3.11799 D15 1.01677 -0.00026 0.00000 -0.02487 -0.02487 0.99189 D16 3.06308 0.00025 0.00000 -0.01645 -0.01645 3.04663 D17 1.05921 -0.00022 0.00000 -0.02383 -0.02383 1.03538 D18 -1.06560 -0.00017 0.00000 -0.02512 -0.02511 -1.09072 D19 -1.11494 0.00001 0.00000 -0.00144 -0.00144 -1.11638 D20 3.05418 0.00015 0.00000 0.00111 0.00110 3.05528 D21 0.96559 0.00010 0.00000 0.00025 0.00025 0.96584 D22 1.02887 -0.00022 0.00000 -0.00735 -0.00734 1.02153 D23 -1.08519 -0.00008 0.00000 -0.00480 -0.00480 -1.08999 D24 3.10940 -0.00012 0.00000 -0.00565 -0.00565 3.10374 D25 3.06189 -0.00008 0.00000 -0.00528 -0.00527 3.05662 D26 0.94783 0.00006 0.00000 -0.00273 -0.00273 0.94510 D27 -1.14077 0.00002 0.00000 -0.00358 -0.00358 -1.14435 D28 -1.10503 -0.00008 0.00000 -0.00181 -0.00180 -1.10684 D29 3.12640 -0.00030 0.00000 -0.00437 -0.00437 3.12203 D30 1.01222 0.00030 0.00000 0.00088 0.00087 1.01309 D31 0.89589 0.00020 0.00000 0.00313 0.00312 0.89901 D32 -1.18143 -0.00001 0.00000 -0.00044 -0.00044 -1.18187 D33 3.00784 0.00008 0.00000 0.00231 0.00230 3.01014 D34 3.03587 -0.00017 0.00000 -0.00524 -0.00524 3.03063 D35 0.95855 -0.00037 0.00000 -0.00882 -0.00880 0.94975 D36 -1.13536 -0.00028 0.00000 -0.00607 -0.00607 -1.14143 D37 -1.20584 0.00026 0.00000 0.00194 0.00194 -1.20390 D38 3.00003 0.00006 0.00000 -0.00164 -0.00163 2.99840 D39 0.90612 0.00015 0.00000 0.00111 0.00111 0.90723 D40 -1.13806 0.00005 0.00000 0.00044 0.00044 -1.13762 D41 1.03869 -0.00017 0.00000 -0.00318 -0.00319 1.03551 D42 3.13308 -0.00018 0.00000 -0.00396 -0.00396 3.12912 D43 0.97603 -0.00002 0.00000 -0.00034 -0.00035 0.97568 D44 -3.13041 -0.00024 0.00000 -0.00397 -0.00397 -3.13438 D45 -1.03602 -0.00025 0.00000 -0.00474 -0.00474 -1.04076 D46 3.02048 0.00040 0.00000 0.00571 0.00571 3.02619 D47 -1.08596 0.00019 0.00000 0.00209 0.00209 -1.08387 D48 1.00843 0.00018 0.00000 0.00131 0.00132 1.00975 D49 -1.34042 0.00032 0.00000 0.01761 0.01761 -1.32281 D50 2.83803 0.00050 0.00000 0.01751 0.01753 2.85556 D51 0.81210 -0.00028 0.00000 0.01190 0.01188 0.82398 Item Value Threshold Converged? Maximum Force 0.020832 0.000450 NO RMS Force 0.003128 0.000300 NO Maximum Displacement 0.156029 0.001800 NO RMS Displacement 0.032580 0.001200 NO Predicted change in Energy=-1.367690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.961817 -1.732741 -0.444363 2 6 0 -2.974553 -0.667648 -0.673798 3 1 0 -2.932767 -0.540677 -1.756361 4 1 0 -3.921298 -0.251123 -0.323924 5 6 0 -1.802683 0.033045 0.004630 6 6 0 -0.491821 -0.610233 -0.445328 7 1 0 -0.438404 -0.555527 -1.535630 8 1 0 -0.543358 -1.669294 -0.179308 9 6 0 0.758184 0.010141 0.165281 10 1 0 0.654255 0.057342 1.248914 11 1 0 0.906616 1.025288 -0.204101 12 6 0 1.982286 -0.802504 -0.190523 13 1 0 1.954674 -1.799222 0.248428 14 1 0 2.134275 -0.873296 -1.267074 15 6 0 -1.836325 1.529053 -0.285228 16 1 0 -1.703359 1.722639 -1.350436 17 1 0 -1.054491 2.049196 0.265427 18 1 0 -2.799415 1.948541 0.013021 19 8 0 -1.865228 -0.188850 1.416456 20 1 0 -2.668164 0.215642 1.747841 21 8 0 3.179018 -0.210141 0.372512 22 8 0 3.539209 0.843725 -0.309588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089599 0.000000 3 H 1.772907 1.090785 0.000000 4 H 1.769266 1.091893 1.764344 0.000000 5 C 2.159442 1.524635 2.169639 2.162690 0.000000 6 C 2.713099 2.493883 2.771618 3.450364 1.527949 7 H 2.990704 2.680928 2.504155 3.700195 2.140111 8 H 2.433767 2.675542 3.077361 3.666415 2.125486 9 C 4.153037 3.885457 4.197527 4.712233 2.566004 10 H 4.375793 4.170214 4.717631 4.848160 2.754157 11 H 4.757019 4.260296 4.427485 4.995231 2.892822 12 C 5.037254 4.982168 5.165090 5.930777 3.881008 13 H 4.965508 5.140840 5.430488 6.103380 4.187407 14 H 5.233130 5.147271 5.101466 6.160081 4.235366 15 C 3.454180 2.504405 2.765900 2.741831 1.524201 16 H 3.787392 2.790564 2.607454 3.141452 2.168132 17 H 4.294735 3.456881 3.784573 3.722551 2.166258 18 H 3.713141 2.710505 3.056910 2.492122 2.159321 19 O 2.654950 2.414334 3.366035 2.694480 1.430526 20 H 2.947573 2.595845 3.594644 2.465852 1.954785 21 O 6.379298 6.258635 6.480376 7.134507 5.001182 22 O 6.994261 6.696715 6.774673 7.540429 5.412185 6 7 8 9 10 6 C 0.000000 7 H 1.092980 0.000000 8 H 1.093175 1.758153 0.000000 9 C 1.523227 2.155203 2.152500 0.000000 10 H 2.151652 3.053392 2.540742 1.089629 0.000000 11 H 2.165351 2.465973 3.060034 1.090412 1.764046 12 C 2.494614 2.780297 2.670268 1.511758 2.138920 13 H 2.807192 3.233645 2.537716 2.170782 2.477679 14 H 2.764209 2.606104 2.997760 2.173874 3.063780 15 C 2.531773 2.804134 3.451436 3.039989 3.274525 16 H 2.780169 2.612364 3.771253 3.359947 3.884351 17 H 2.809686 3.226136 3.779711 2.730123 2.802596 18 H 3.475975 3.773997 4.267964 4.054269 4.126973 19 O 2.351605 3.299256 2.546668 2.913302 2.537021 20 H 3.198207 4.043230 3.432446 3.779761 3.363399 21 O 3.782062 4.104392 4.036052 2.439652 2.685899 22 O 4.287380 4.391183 4.795789 2.941846 3.371986 11 12 13 14 15 11 H 0.000000 12 C 2.120866 0.000000 13 H 3.046484 1.089443 0.000000 14 H 2.498336 1.089530 1.785032 0.000000 15 C 2.789998 4.475145 5.072857 4.743519 0.000000 16 H 2.934681 4.615812 5.323633 4.633925 1.090791 17 H 2.261589 4.190716 4.885252 4.588873 1.088593 18 H 3.825468 5.520358 6.058260 5.826037 1.092000 19 O 3.432704 4.214536 4.306883 4.864753 2.418213 20 H 4.152669 5.140093 5.261040 5.773987 2.559370 21 O 2.650014 1.449161 2.009873 2.054143 5.348933 22 O 2.640954 2.268977 3.131661 2.416357 5.419099 16 17 18 19 20 16 H 0.000000 17 H 1.771633 0.000000 18 H 1.763913 1.765956 0.000000 19 O 3.366851 2.644052 2.722274 0.000000 20 H 3.577878 2.857169 2.455559 0.958194 0.000000 21 O 5.526462 4.799861 6.366381 5.151183 6.021823 22 O 5.416675 4.783919 6.442271 5.766574 6.569550 21 22 21 O 0.000000 22 O 1.305998 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.958683 -1.716043 -0.464459 2 6 0 -2.965305 -0.649198 -0.685873 3 1 0 -2.919016 -0.514272 -1.767291 4 1 0 -3.911214 -0.230600 -0.336213 5 6 0 -1.792402 0.040491 0.001979 6 6 0 -0.483151 -0.605916 -0.448188 7 1 0 -0.425563 -0.543251 -1.537849 8 1 0 -0.540903 -1.666683 -0.190371 9 6 0 0.767729 0.003579 0.171517 10 1 0 0.660159 0.043121 1.255102 11 1 0 0.922525 1.020731 -0.189648 12 6 0 1.989042 -0.812464 -0.186088 13 1 0 1.954907 -1.812315 0.245210 14 1 0 2.144528 -0.875888 -1.262599 15 6 0 -1.817571 1.538793 -0.276671 16 1 0 -1.679834 1.739745 -1.339908 17 1 0 -1.035137 2.050853 0.280667 18 1 0 -2.779626 1.960825 0.021330 19 8 0 -1.861099 -0.191737 1.411856 20 1 0 -2.663196 0.214249 1.743447 21 8 0 3.186681 -0.230354 0.385645 22 8 0 3.554543 0.826817 -0.287185 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6049578 0.6471832 0.6295314 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 481.4886694650 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 481.4743625864 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.39D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r011-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004104 0.000609 0.000858 Ang= -0.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046049391 A.U. after 16 cycles NFock= 16 Conv=0.68D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000103514 -0.000048775 -0.000086607 2 6 -0.000624035 -0.000036319 -0.000341193 3 1 -0.000161157 -0.000085873 0.000054534 4 1 -0.000213807 -0.000173888 -0.000109456 5 6 0.000336212 -0.001129616 0.001863391 6 6 0.000147182 0.000503625 -0.000488842 7 1 0.000154597 -0.000266440 -0.000033155 8 1 0.000087243 -0.000060067 -0.000112683 9 6 0.000044954 -0.000835590 -0.000559297 10 1 0.000016169 0.000150130 0.000142031 11 1 0.000151831 -0.000244160 0.000038053 12 6 0.002548402 0.000325215 0.002669537 13 1 -0.000735547 -0.000370313 -0.000287216 14 1 -0.000158344 -0.000296063 -0.000187892 15 6 -0.000171085 0.000863237 -0.000276570 16 1 0.000029216 0.000201242 0.000064022 17 1 -0.000395863 0.000198036 -0.000059344 18 1 0.000031118 0.000213199 -0.000101075 19 8 -0.001079554 0.000633835 -0.001079579 20 1 0.000297548 -0.000247941 0.000722514 21 8 -0.000573003 0.003215460 -0.004772855 22 8 0.000371438 -0.002508935 0.002941684 ------------------------------------------------------------------- Cartesian Forces: Max 0.004772855 RMS 0.001066102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004357513 RMS 0.000705210 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.29D-03 DEPred=-1.37D-03 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.0454D-01 3.5228D-01 Trust test= 9.43D-01 RLast= 1.17D-01 DXMaxT set to 3.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00282 0.00284 0.00295 0.00464 Eigenvalues --- 0.00857 0.01120 0.03316 0.03787 0.04300 Eigenvalues --- 0.04755 0.04920 0.04988 0.05385 0.05468 Eigenvalues --- 0.05507 0.05587 0.05593 0.05837 0.06538 Eigenvalues --- 0.07967 0.08567 0.11645 0.11914 0.12379 Eigenvalues --- 0.13786 0.15976 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16241 0.16536 Eigenvalues --- 0.21913 0.22035 0.22212 0.24772 0.28477 Eigenvalues --- 0.28828 0.28881 0.29819 0.32050 0.33924 Eigenvalues --- 0.33963 0.34041 0.34093 0.34169 0.34201 Eigenvalues --- 0.34221 0.34305 0.34315 0.34343 0.34444 Eigenvalues --- 0.35447 0.36707 0.39044 0.53332 0.56660 RFO step: Lambda=-2.19017287D-04 EMin= 2.32339090D-03 Quartic linear search produced a step of -0.05314. Iteration 1 RMS(Cart)= 0.01696736 RMS(Int)= 0.00012913 Iteration 2 RMS(Cart)= 0.00015986 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05904 0.00003 0.00047 -0.00112 -0.00065 2.05840 R2 2.06128 -0.00007 0.00049 -0.00143 -0.00094 2.06034 R3 2.06338 0.00008 0.00048 -0.00099 -0.00051 2.06287 R4 2.88114 0.00122 0.00120 0.00097 0.00217 2.88331 R5 2.88741 0.00212 0.00140 0.00352 0.00492 2.89232 R6 2.88032 0.00153 0.00123 0.00191 0.00314 2.88346 R7 2.70330 -0.00038 0.00128 -0.00413 -0.00286 2.70044 R8 2.06543 0.00003 0.00048 -0.00113 -0.00065 2.06478 R9 2.06580 0.00003 0.00047 -0.00112 -0.00065 2.06515 R10 2.87848 0.00113 0.00124 0.00055 0.00179 2.88027 R11 2.05910 0.00015 0.00049 -0.00083 -0.00034 2.05876 R12 2.06058 -0.00022 0.00045 -0.00175 -0.00130 2.05928 R13 2.85681 0.00089 0.00111 0.00000 0.00111 2.85792 R14 2.05875 0.00024 0.00049 -0.00057 -0.00008 2.05867 R15 2.05891 0.00018 0.00045 -0.00064 -0.00019 2.05873 R16 2.73852 -0.00059 0.00139 -0.00505 -0.00365 2.73487 R17 2.06130 -0.00002 0.00048 -0.00129 -0.00080 2.06049 R18 2.05714 -0.00022 0.00044 -0.00171 -0.00127 2.05587 R19 2.06358 0.00003 0.00049 -0.00115 -0.00067 2.06291 R20 1.81072 -0.00010 0.00085 -0.00233 -0.00148 1.80925 R21 2.46798 -0.00346 0.00181 -0.00992 -0.00811 2.45987 A1 1.89897 -0.00016 -0.00015 -0.00081 -0.00096 1.89801 A2 1.89184 -0.00022 -0.00023 -0.00072 -0.00095 1.89089 A3 1.92470 0.00009 0.00013 0.00005 0.00018 1.92488 A4 1.88265 -0.00023 -0.00024 -0.00052 -0.00076 1.88190 A5 1.93765 0.00016 0.00024 0.00033 0.00057 1.93822 A6 1.92682 0.00034 0.00022 0.00161 0.00183 1.92865 A7 1.91229 -0.00015 0.00005 -0.00139 -0.00134 1.91095 A8 1.92783 -0.00027 -0.00002 -0.00317 -0.00319 1.92463 A9 1.91162 0.00000 -0.00012 -0.00119 -0.00131 1.91031 A10 1.95644 0.00036 0.00038 0.00216 0.00253 1.95897 A11 1.83676 0.00011 -0.00025 0.00353 0.00327 1.84004 A12 1.91661 -0.00004 -0.00005 0.00032 0.00025 1.91687 A13 1.89085 -0.00035 -0.00002 0.00177 0.00173 1.89258 A14 1.87105 -0.00060 -0.00025 -0.00265 -0.00289 1.86816 A15 1.99821 0.00185 0.00062 0.00764 0.00825 2.00647 A16 1.86873 0.00017 -0.00022 -0.00299 -0.00322 1.86551 A17 1.91707 -0.00058 0.00003 -0.00102 -0.00102 1.91605 A18 1.91315 -0.00058 -0.00023 -0.00339 -0.00362 1.90953 A19 1.91562 -0.00016 -0.00012 0.00045 0.00033 1.91595 A20 1.93379 -0.00013 0.00010 -0.00047 -0.00036 1.93343 A21 1.92965 0.00072 0.00040 0.00249 0.00289 1.93254 A22 1.88551 0.00009 -0.00015 -0.00061 -0.00076 1.88475 A23 1.91196 -0.00023 -0.00011 -0.00044 -0.00055 1.91140 A24 1.88651 -0.00031 -0.00015 -0.00152 -0.00167 1.88484 A25 1.95675 -0.00072 0.00008 -0.00493 -0.00488 1.95187 A26 1.96107 -0.00027 0.00027 -0.00342 -0.00317 1.95790 A27 1.93639 0.00118 0.00018 0.00623 0.00641 1.94280 A28 1.92006 0.00004 -0.00006 -0.00392 -0.00400 1.91605 A29 1.81147 0.00021 -0.00032 0.00656 0.00625 1.81773 A30 1.87052 -0.00037 -0.00021 0.00049 0.00029 1.87081 A31 1.93607 0.00019 0.00025 0.00073 0.00098 1.93705 A32 1.93577 0.00035 0.00025 0.00155 0.00180 1.93757 A33 1.92257 0.00019 0.00016 0.00041 0.00057 1.92314 A34 1.89825 -0.00022 -0.00016 -0.00030 -0.00047 1.89778 A35 1.88184 -0.00022 -0.00029 -0.00076 -0.00104 1.88080 A36 1.88780 -0.00033 -0.00025 -0.00175 -0.00200 1.88579 A37 1.88860 0.00147 0.00064 0.00705 0.00769 1.89629 A38 1.93337 0.00436 0.00077 0.01454 0.01530 1.94868 D1 1.00260 -0.00007 -0.00029 -0.00441 -0.00470 0.99790 D2 -3.11703 0.00010 0.00021 -0.00479 -0.00458 -3.12161 D3 -1.00388 -0.00012 0.00005 -0.00719 -0.00715 -1.01103 D4 -1.10347 -0.00003 -0.00035 -0.00363 -0.00398 -1.10744 D5 1.06009 0.00014 0.00015 -0.00401 -0.00386 1.05623 D6 -3.10994 -0.00009 -0.00001 -0.00642 -0.00642 -3.11637 D7 3.09272 -0.00007 -0.00035 -0.00425 -0.00459 3.08813 D8 -1.02691 0.00010 0.00015 -0.00463 -0.00448 -1.03138 D9 1.08625 -0.00012 -0.00001 -0.00703 -0.00704 1.07920 D10 0.99276 -0.00023 0.00113 -0.00804 -0.00692 0.98585 D11 -1.01849 0.00005 0.00152 -0.00407 -0.00255 -1.02104 D12 3.13860 0.00002 0.00159 -0.00276 -0.00116 3.13744 D13 -1.15394 -0.00003 0.00086 -0.00447 -0.00361 -1.15756 D14 3.11799 0.00025 0.00125 -0.00051 0.00075 3.11874 D15 0.99189 0.00023 0.00132 0.00081 0.00214 0.99403 D16 3.04663 -0.00024 0.00087 -0.00820 -0.00734 3.03930 D17 1.03538 0.00004 0.00127 -0.00424 -0.00297 1.03241 D18 -1.09072 0.00001 0.00133 -0.00292 -0.00158 -1.09230 D19 -1.11638 -0.00005 0.00008 -0.02186 -0.02178 -1.13816 D20 3.05528 -0.00014 -0.00006 -0.02301 -0.02307 3.03222 D21 0.96584 -0.00008 -0.00001 -0.02208 -0.02209 0.94375 D22 1.02153 -0.00018 0.00039 -0.02441 -0.02402 0.99751 D23 -1.08999 -0.00027 0.00026 -0.02556 -0.02531 -1.11530 D24 3.10374 -0.00021 0.00030 -0.02463 -0.02433 3.07941 D25 3.05662 0.00015 0.00028 -0.01854 -0.01826 3.03836 D26 0.94510 0.00006 0.00015 -0.01969 -0.01955 0.92555 D27 -1.14435 0.00012 0.00019 -0.01876 -0.01857 -1.16292 D28 -1.10684 0.00005 0.00010 -0.00121 -0.00111 -1.10795 D29 3.12203 0.00017 0.00023 -0.00091 -0.00068 3.12135 D30 1.01309 -0.00030 -0.00005 -0.00570 -0.00574 1.00734 D31 0.89901 -0.00023 -0.00017 -0.02162 -0.02179 0.87722 D32 -1.18187 -0.00016 0.00002 -0.02086 -0.02084 -1.20271 D33 3.01014 -0.00015 -0.00012 -0.02028 -0.02040 2.98974 D34 3.03063 0.00019 0.00028 -0.01465 -0.01438 3.01626 D35 0.94975 0.00026 0.00047 -0.01389 -0.01342 0.93632 D36 -1.14143 0.00026 0.00032 -0.01331 -0.01298 -1.15441 D37 -1.20390 -0.00029 -0.00010 -0.02090 -0.02100 -1.22489 D38 2.99840 -0.00021 0.00009 -0.02013 -0.02004 2.97836 D39 0.90723 -0.00021 -0.00006 -0.01955 -0.01960 0.88763 D40 -1.13762 0.00041 -0.00002 0.00454 0.00450 -1.13312 D41 1.03551 -0.00031 0.00017 -0.00716 -0.00698 1.02852 D42 3.12912 -0.00015 0.00021 -0.00452 -0.00431 3.12481 D43 0.97568 0.00052 0.00002 0.00640 0.00641 0.98209 D44 -3.13438 -0.00020 0.00021 -0.00530 -0.00507 -3.13945 D45 -1.04076 -0.00004 0.00025 -0.00266 -0.00241 -1.04317 D46 3.02619 0.00032 -0.00030 0.00456 0.00424 3.03044 D47 -1.08387 -0.00039 -0.00011 -0.00714 -0.00724 -1.09111 D48 1.00975 -0.00024 -0.00007 -0.00450 -0.00457 1.00518 D49 -1.32281 -0.00002 -0.00094 0.01069 0.00977 -1.31304 D50 2.85556 0.00010 -0.00093 0.00948 0.00853 2.86409 D51 0.82398 0.00012 -0.00063 0.01064 0.01001 0.83399 Item Value Threshold Converged? Maximum Force 0.004358 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.067211 0.001800 NO RMS Displacement 0.016954 0.001200 NO Predicted change in Energy=-1.139294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.951678 -1.735863 -0.454100 2 6 0 -2.973444 -0.669411 -0.674751 3 1 0 -2.935415 -0.534427 -1.755981 4 1 0 -3.923449 -0.264718 -0.320689 5 6 0 -1.804800 0.035859 0.007068 6 6 0 -0.488975 -0.599879 -0.447938 7 1 0 -0.438587 -0.547257 -1.538140 8 1 0 -0.536695 -1.659067 -0.183129 9 6 0 0.766565 0.017327 0.156866 10 1 0 0.661374 0.080828 1.239362 11 1 0 0.924521 1.025424 -0.225613 12 6 0 1.986716 -0.808405 -0.184583 13 1 0 1.944317 -1.799401 0.265885 14 1 0 2.134614 -0.898337 -1.260176 15 6 0 -1.851707 1.533935 -0.278982 16 1 0 -1.699422 1.733836 -1.339994 17 1 0 -1.090057 2.063650 0.289229 18 1 0 -2.825666 1.940433 0.000044 19 8 0 -1.869036 -0.190736 1.416538 20 1 0 -2.671704 0.207093 1.754315 21 8 0 3.189905 -0.221206 0.364966 22 8 0 3.567457 0.823679 -0.313347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089257 0.000000 3 H 1.771612 1.090287 0.000000 4 H 1.768165 1.091626 1.763240 0.000000 5 C 2.160325 1.525782 2.170681 2.164820 0.000000 6 C 2.712085 2.495769 2.774947 3.453135 1.530552 7 H 2.983882 2.680645 2.506345 3.702199 2.143415 8 H 2.431350 2.675603 3.080996 3.665138 2.125333 9 C 4.155994 3.892411 4.203341 4.722694 2.575791 10 H 4.384327 4.175953 4.720965 4.855282 2.757279 11 H 4.764644 4.274146 4.435568 5.017601 2.912486 12 C 5.031953 4.986258 5.174140 5.936680 3.889101 13 H 4.949059 5.132840 5.431380 6.093440 4.182230 14 H 5.217430 5.146590 5.107196 6.163136 4.242360 15 C 3.454299 2.503929 2.762982 2.743904 1.525862 16 H 3.793648 2.800228 2.616437 3.159034 2.169978 17 H 4.295866 3.456302 3.786586 3.717715 2.168503 18 H 3.706384 2.699717 3.036544 2.484087 2.160930 19 O 2.656843 2.412951 3.364545 2.691476 1.429013 20 H 2.954752 2.599936 3.597439 2.468828 1.957988 21 O 6.378409 6.266480 6.489689 7.146455 5.014105 22 O 7.005011 6.718877 6.798013 7.569566 5.439160 6 7 8 9 10 6 C 0.000000 7 H 1.092634 0.000000 8 H 1.092832 1.755506 0.000000 9 C 1.524176 2.155039 2.150438 0.000000 10 H 2.152590 3.052691 2.546780 1.089447 0.000000 11 H 2.165412 2.460512 3.056706 1.089724 1.762855 12 C 2.498376 2.789697 2.662937 1.512346 2.138898 13 H 2.805229 3.240464 2.525219 2.167830 2.475654 14 H 2.762613 2.611874 2.979033 2.172098 3.062171 15 C 2.537468 2.813138 3.454520 3.057026 3.276044 16 H 2.776179 2.613877 3.768562 3.356797 3.867670 17 H 2.828268 3.252772 3.793146 2.766225 2.811022 18 H 3.480517 3.775282 4.269583 4.077629 4.141677 19 O 2.355469 3.302031 2.547560 2.928559 2.551101 20 H 3.203970 4.049211 3.434313 3.795991 3.374986 21 O 3.786603 4.110241 4.031799 2.443927 2.692445 22 O 4.301077 4.407717 4.798442 2.952337 3.377580 11 12 13 14 15 11 H 0.000000 12 C 2.119639 0.000000 13 H 3.043221 1.089401 0.000000 14 H 2.497099 1.089432 1.782413 0.000000 15 C 2.822919 4.497661 5.081123 4.771734 0.000000 16 H 2.937477 4.624454 5.323481 4.651294 1.090365 17 H 2.324113 4.235532 4.912345 4.644624 1.087921 18 H 3.866790 5.545198 6.067106 5.852448 1.091647 19 O 3.461166 4.220418 4.295750 4.867722 2.418590 20 H 4.186002 5.146983 5.248723 5.780123 2.562655 21 O 2.652326 1.447229 2.012960 2.052616 5.377084 22 O 2.652076 2.275745 3.138573 2.432048 5.465618 16 17 18 19 20 16 H 0.000000 17 H 1.770443 0.000000 18 H 1.762614 1.763845 0.000000 19 O 3.366187 2.638160 2.731937 0.000000 20 H 3.584832 2.845151 2.470959 0.957412 0.000000 21 O 5.534853 4.852255 6.402574 5.167168 6.039221 22 O 5.442646 4.857269 6.497490 5.794566 6.601706 21 22 21 O 0.000000 22 O 1.301705 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.946010 -1.727170 -0.473327 2 6 0 -2.964742 -0.659446 -0.688024 3 1 0 -2.921402 -0.518413 -1.768282 4 1 0 -3.915633 -0.254957 -0.336111 5 6 0 -1.797980 0.039727 0.003232 6 6 0 -0.481236 -0.595926 -0.449225 7 1 0 -0.425649 -0.537227 -1.538864 8 1 0 -0.532182 -1.656505 -0.190655 9 6 0 0.772617 0.015454 0.164924 10 1 0 0.662482 0.073023 1.247260 11 1 0 0.934252 1.025398 -0.211088 12 6 0 1.992800 -0.810651 -0.175504 13 1 0 1.946435 -1.804101 0.269133 14 1 0 2.145561 -0.894771 -1.250888 15 6 0 -1.840737 1.539485 -0.274531 16 1 0 -1.683115 1.745102 -1.333669 17 1 0 -1.080762 2.064523 0.300225 18 1 0 -2.815227 1.946249 0.002247 19 8 0 -1.869235 -0.194725 1.411079 20 1 0 -2.672727 0.202711 1.747356 21 8 0 3.194505 -0.228864 0.382978 22 8 0 3.577186 0.819125 -0.287627 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6114052 0.6426342 0.6252492 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.8840365631 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 480.8697386516 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.39D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r011-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000692 0.000276 -0.000615 Ang= 0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046147645 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000057606 -0.000302880 0.000007424 2 6 -0.000051211 -0.000173665 -0.000358014 3 1 -0.000075029 -0.000001970 -0.000293971 4 1 -0.000158966 0.000063173 0.000099715 5 6 -0.000000867 -0.000200992 0.000861647 6 6 -0.000009921 0.000073831 0.000104450 7 1 -0.000088199 0.000030857 -0.000194162 8 1 -0.000104552 -0.000392453 0.000038153 9 6 -0.000404279 0.000286271 -0.000091052 10 1 -0.000055717 0.000075379 0.000367187 11 1 -0.000108219 0.000516980 -0.000025358 12 6 0.000864349 0.000461011 0.000321948 13 1 0.000220326 -0.000126392 0.000138686 14 1 -0.000065982 -0.000170693 -0.000535985 15 6 0.000082937 0.000143381 -0.000291459 16 1 0.000039303 0.000125913 -0.000224806 17 1 0.000455467 0.000095897 0.000152903 18 1 -0.000216295 0.000136269 0.000066920 19 8 0.000683374 -0.000285166 -0.000441063 20 1 -0.000407364 0.000253786 0.000280224 21 8 -0.000220234 -0.000293512 -0.000075262 22 8 -0.000321315 -0.000315025 0.000091871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864349 RMS 0.000287026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000761690 RMS 0.000233031 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.83D-05 DEPred=-1.14D-04 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 9.56D-02 DXNew= 5.9247D-01 2.8694D-01 Trust test= 8.62D-01 RLast= 9.56D-02 DXMaxT set to 3.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00228 0.00281 0.00291 0.00309 0.00463 Eigenvalues --- 0.00845 0.01117 0.03298 0.03774 0.04271 Eigenvalues --- 0.04761 0.04903 0.04958 0.05312 0.05464 Eigenvalues --- 0.05502 0.05576 0.05586 0.06182 0.06550 Eigenvalues --- 0.08011 0.08678 0.11672 0.11939 0.12436 Eigenvalues --- 0.13909 0.15710 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16280 0.16538 Eigenvalues --- 0.21689 0.21925 0.22758 0.25924 0.28763 Eigenvalues --- 0.28822 0.29152 0.30369 0.30913 0.33939 Eigenvalues --- 0.33959 0.34042 0.34087 0.34170 0.34200 Eigenvalues --- 0.34242 0.34309 0.34315 0.34392 0.34440 Eigenvalues --- 0.35578 0.37636 0.39038 0.53461 0.54820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.17394172D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88576 0.11424 Iteration 1 RMS(Cart)= 0.00825136 RMS(Int)= 0.00002384 Iteration 2 RMS(Cart)= 0.00003386 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05840 0.00030 0.00007 0.00061 0.00068 2.05908 R2 2.06034 0.00029 0.00011 0.00052 0.00063 2.06097 R3 2.06287 0.00019 0.00006 0.00038 0.00044 2.06332 R4 2.88331 0.00070 -0.00025 0.00266 0.00241 2.88572 R5 2.89232 -0.00035 -0.00056 0.00010 -0.00046 2.89187 R6 2.88346 0.00054 -0.00036 0.00240 0.00204 2.88550 R7 2.70044 -0.00017 0.00033 -0.00104 -0.00071 2.69973 R8 2.06478 0.00019 0.00007 0.00034 0.00042 2.06520 R9 2.06515 0.00039 0.00007 0.00087 0.00094 2.06609 R10 2.88027 0.00018 -0.00020 0.00098 0.00078 2.88105 R11 2.05876 0.00037 0.00004 0.00088 0.00092 2.05968 R12 2.05928 0.00047 0.00015 0.00090 0.00105 2.06033 R13 2.85792 0.00064 -0.00013 0.00215 0.00202 2.85994 R14 2.05867 0.00016 0.00001 0.00040 0.00041 2.05908 R15 2.05873 0.00053 0.00002 0.00132 0.00135 2.06007 R16 2.73487 -0.00069 0.00042 -0.00251 -0.00210 2.73277 R17 2.06049 0.00025 0.00009 0.00045 0.00054 2.06103 R18 2.05587 0.00045 0.00015 0.00083 0.00098 2.05685 R19 2.06291 0.00026 0.00008 0.00052 0.00059 2.06351 R20 1.80925 0.00055 0.00017 0.00054 0.00071 1.80995 R21 2.45987 -0.00039 0.00093 -0.00249 -0.00156 2.45830 A1 1.89801 -0.00009 0.00011 -0.00051 -0.00040 1.89761 A2 1.89089 -0.00004 0.00011 -0.00062 -0.00051 1.89038 A3 1.92488 0.00010 -0.00002 0.00064 0.00062 1.92550 A4 1.88190 -0.00003 0.00009 -0.00040 -0.00031 1.88159 A5 1.93822 0.00013 -0.00006 0.00092 0.00086 1.93908 A6 1.92865 -0.00008 -0.00021 -0.00011 -0.00032 1.92833 A7 1.91095 0.00013 0.00015 0.00005 0.00020 1.91115 A8 1.92463 0.00016 0.00036 0.00093 0.00130 1.92593 A9 1.91031 0.00005 0.00015 0.00192 0.00207 1.91238 A10 1.95897 -0.00036 -0.00029 -0.00285 -0.00314 1.95583 A11 1.84004 -0.00009 -0.00037 -0.00101 -0.00138 1.83865 A12 1.91687 0.00011 -0.00003 0.00099 0.00096 1.91782 A13 1.89258 0.00015 -0.00020 -0.00038 -0.00057 1.89201 A14 1.86816 0.00021 0.00033 0.00046 0.00079 1.86895 A15 2.00647 -0.00076 -0.00094 -0.00134 -0.00228 2.00419 A16 1.86551 -0.00012 0.00037 -0.00032 0.00005 1.86556 A17 1.91605 0.00024 0.00012 0.00006 0.00018 1.91622 A18 1.90953 0.00032 0.00041 0.00157 0.00198 1.91151 A19 1.91595 0.00004 -0.00004 -0.00009 -0.00013 1.91582 A20 1.93343 -0.00006 0.00004 -0.00055 -0.00051 1.93293 A21 1.93254 -0.00012 -0.00033 0.00044 0.00011 1.93265 A22 1.88475 -0.00008 0.00009 -0.00111 -0.00103 1.88373 A23 1.91140 0.00003 0.00006 0.00002 0.00009 1.91149 A24 1.88484 0.00018 0.00019 0.00127 0.00147 1.88630 A25 1.95187 0.00016 0.00056 -0.00051 0.00006 1.95193 A26 1.95790 -0.00012 0.00036 -0.00092 -0.00056 1.95734 A27 1.94280 0.00013 -0.00073 0.00213 0.00140 1.94420 A28 1.91605 -0.00003 0.00046 -0.00142 -0.00096 1.91510 A29 1.81773 -0.00026 -0.00071 -0.00074 -0.00146 1.81627 A30 1.87081 0.00011 -0.00003 0.00156 0.00152 1.87233 A31 1.93705 0.00012 -0.00011 0.00080 0.00069 1.93774 A32 1.93757 -0.00021 -0.00021 -0.00094 -0.00114 1.93642 A33 1.92314 0.00009 -0.00006 0.00098 0.00092 1.92406 A34 1.89778 -0.00003 0.00005 -0.00087 -0.00082 1.89696 A35 1.88080 -0.00006 0.00012 -0.00016 -0.00004 1.88075 A36 1.88579 0.00008 0.00023 0.00018 0.00041 1.88620 A37 1.89629 0.00015 -0.00088 0.00270 0.00182 1.89810 A38 1.94868 -0.00057 -0.00175 0.00169 -0.00006 1.94862 D1 0.99790 0.00009 0.00054 -0.00388 -0.00335 0.99455 D2 -3.12161 -0.00017 0.00052 -0.00682 -0.00630 -3.12791 D3 -1.01103 0.00011 0.00082 -0.00377 -0.00295 -1.01398 D4 -1.10744 0.00006 0.00045 -0.00428 -0.00382 -1.11127 D5 1.05623 -0.00020 0.00044 -0.00721 -0.00677 1.04946 D6 -3.11637 0.00007 0.00073 -0.00416 -0.00342 -3.11979 D7 3.08813 0.00006 0.00052 -0.00431 -0.00379 3.08434 D8 -1.03138 -0.00020 0.00051 -0.00725 -0.00674 -1.03812 D9 1.07920 0.00008 0.00080 -0.00419 -0.00339 1.07582 D10 0.98585 0.00001 0.00079 -0.01087 -0.01008 0.97577 D11 -1.02104 -0.00002 0.00029 -0.01055 -0.01026 -1.03130 D12 3.13744 -0.00009 0.00013 -0.01203 -0.01189 3.12555 D13 -1.15756 -0.00004 0.00041 -0.01014 -0.00973 -1.16729 D14 3.11874 -0.00007 -0.00009 -0.00982 -0.00991 3.10883 D15 0.99403 -0.00014 -0.00024 -0.01130 -0.01154 0.98249 D16 3.03930 0.00008 0.00084 -0.00915 -0.00831 3.03099 D17 1.03241 0.00005 0.00034 -0.00883 -0.00849 1.02392 D18 -1.09230 -0.00002 0.00018 -0.01030 -0.01013 -1.10242 D19 -1.13816 0.00005 0.00249 0.00662 0.00911 -1.12905 D20 3.03222 0.00015 0.00263 0.00783 0.01046 3.04268 D21 0.94375 0.00012 0.00252 0.00757 0.01009 0.95384 D22 0.99751 0.00008 0.00274 0.00537 0.00811 1.00562 D23 -1.11530 0.00018 0.00289 0.00657 0.00946 -1.10584 D24 3.07941 0.00015 0.00278 0.00631 0.00909 3.08851 D25 3.03836 -0.00018 0.00209 0.00301 0.00509 3.04345 D26 0.92555 -0.00009 0.00223 0.00421 0.00644 0.93199 D27 -1.16292 -0.00012 0.00212 0.00395 0.00607 -1.15685 D28 -1.10795 -0.00009 0.00013 -0.00420 -0.00407 -1.11202 D29 3.12135 -0.00022 0.00008 -0.00465 -0.00458 3.11678 D30 1.00734 0.00021 0.00066 -0.00120 -0.00054 1.00681 D31 0.87722 0.00003 0.00249 -0.00095 0.00154 0.87876 D32 -1.20271 0.00013 0.00238 0.00083 0.00321 -1.19950 D33 2.98974 0.00002 0.00233 -0.00070 0.00163 2.99137 D34 3.01626 -0.00013 0.00164 -0.00237 -0.00073 3.01553 D35 0.93632 -0.00003 0.00153 -0.00060 0.00094 0.93726 D36 -1.15441 -0.00014 0.00148 -0.00212 -0.00064 -1.15505 D37 -1.22489 0.00004 0.00240 -0.00181 0.00059 -1.22430 D38 2.97836 0.00015 0.00229 -0.00003 0.00226 2.98062 D39 0.88763 0.00003 0.00224 -0.00155 0.00069 0.88831 D40 -1.13312 -0.00006 -0.00051 -0.00154 -0.00206 -1.13517 D41 1.02852 -0.00007 0.00080 -0.00449 -0.00370 1.02483 D42 3.12481 0.00008 0.00049 -0.00165 -0.00116 3.12365 D43 0.98209 -0.00006 -0.00073 -0.00136 -0.00209 0.98000 D44 -3.13945 -0.00008 0.00058 -0.00431 -0.00373 3.14000 D45 -1.04317 0.00007 0.00027 -0.00147 -0.00119 -1.04436 D46 3.03044 -0.00004 -0.00048 -0.00195 -0.00244 3.02800 D47 -1.09111 -0.00005 0.00083 -0.00490 -0.00408 -1.09519 D48 1.00518 0.00010 0.00052 -0.00206 -0.00154 1.00364 D49 -1.31304 0.00007 -0.00112 0.00561 0.00450 -1.30854 D50 2.86409 -0.00004 -0.00097 0.00555 0.00458 2.86867 D51 0.83399 0.00008 -0.00114 0.00683 0.00569 0.83968 Item Value Threshold Converged? Maximum Force 0.000762 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.029928 0.001800 NO RMS Displacement 0.008254 0.001200 NO Predicted change in Energy=-1.506145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.956399 -1.735996 -0.466292 2 6 0 -2.975668 -0.667783 -0.680337 3 1 0 -2.936727 -0.526500 -1.761065 4 1 0 -3.925680 -0.263775 -0.324794 5 6 0 -1.806098 0.032253 0.008110 6 6 0 -0.490807 -0.605606 -0.444650 7 1 0 -0.441969 -0.558457 -1.535394 8 1 0 -0.537292 -1.663947 -0.174235 9 6 0 0.763688 0.019002 0.155743 10 1 0 0.659013 0.088328 1.238421 11 1 0 0.916971 1.026472 -0.231834 12 6 0 1.987030 -0.805376 -0.182279 13 1 0 1.949128 -1.793416 0.275554 14 1 0 2.131865 -0.903726 -1.258274 15 6 0 -1.843631 1.532141 -0.275576 16 1 0 -1.694468 1.733453 -1.337056 17 1 0 -1.074220 2.054530 0.289945 18 1 0 -2.813118 1.946288 0.008951 19 8 0 -1.872697 -0.197674 1.416548 20 1 0 -2.672834 0.204153 1.756651 21 8 0 3.189163 -0.212439 0.360459 22 8 0 3.559583 0.831431 -0.321747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089618 0.000000 3 H 1.771921 1.090619 0.000000 4 H 1.768323 1.091860 1.763499 0.000000 5 C 2.162164 1.527057 2.172673 2.165891 0.000000 6 C 2.712452 2.496788 2.778801 3.453921 1.530310 7 H 2.975220 2.676323 2.505148 3.699816 2.142940 8 H 2.437739 2.682193 3.093397 3.669377 2.126079 9 C 4.160047 3.892748 4.202951 4.722399 2.574057 10 H 4.393793 4.179024 4.722741 4.856649 2.755646 11 H 4.763318 4.268992 4.427331 5.012450 2.908806 12 C 5.038274 4.989525 5.178196 5.939173 3.889176 13 H 4.961636 5.141439 5.442837 6.100295 4.184055 14 H 5.216353 5.145539 5.107418 6.162367 4.241148 15 C 3.457650 2.506991 2.763972 2.750030 1.526942 16 H 3.793123 2.799766 2.613500 3.160998 2.171640 17 H 4.299138 3.459471 3.786462 3.726026 2.169028 18 H 3.715590 2.708304 3.043505 2.496710 2.162781 19 O 2.661942 2.415466 3.367122 2.692839 1.428635 20 H 2.964129 2.605934 3.602474 2.474064 1.959126 21 O 6.385348 6.268631 6.490456 7.147951 5.013647 22 O 7.005040 6.714590 6.790998 7.564962 5.434889 6 7 8 9 10 6 C 0.000000 7 H 1.092855 0.000000 8 H 1.093330 1.756118 0.000000 9 C 1.524586 2.155693 2.152615 0.000000 10 H 2.153221 3.053612 2.548962 1.089934 0.000000 11 H 2.165827 2.461298 3.058848 1.090279 1.763040 12 C 2.499684 2.791402 2.666347 1.513415 2.140262 13 H 2.807645 3.243764 2.530090 2.168983 2.476382 14 H 2.762112 2.611633 2.979509 2.173196 3.063812 15 C 2.535485 2.814676 3.454239 3.045281 3.261903 16 H 2.777839 2.619341 3.772737 3.348182 3.857253 17 H 2.820696 3.249509 3.785608 2.745776 2.787411 18 H 3.480094 3.779035 4.271621 4.065651 4.125447 19 O 2.353739 3.300168 2.542411 2.930375 2.554033 20 H 3.203542 4.049184 3.432005 3.795638 3.373898 21 O 3.787473 4.110852 4.034753 2.445077 2.694983 22 O 4.299515 4.406488 4.799276 2.950435 3.376334 11 12 13 14 15 11 H 0.000000 12 C 2.122062 0.000000 13 H 3.045416 1.089620 0.000000 14 H 2.501041 1.090144 1.782573 0.000000 15 C 2.806873 4.488502 5.074258 4.764841 0.000000 16 H 2.922491 4.618721 5.321195 4.647767 1.090650 17 H 2.300869 4.215840 4.893622 4.628957 1.088438 18 H 3.849365 5.536212 6.060978 5.846477 1.091961 19 O 3.463805 4.221734 4.295883 4.867206 2.419997 20 H 4.185330 5.147128 5.248473 5.779472 2.565361 21 O 2.654914 1.446120 2.011065 2.053302 5.364430 22 O 2.651324 2.274096 3.136902 2.434385 5.448655 16 17 18 19 20 16 H 0.000000 17 H 1.770574 0.000000 18 H 1.763069 1.764778 0.000000 19 O 3.367990 2.641822 2.731720 0.000000 20 H 3.587058 2.851436 2.471673 0.957786 0.000000 21 O 5.524301 4.829136 6.388352 5.170877 6.040357 22 O 5.426743 4.831383 6.477931 5.795721 6.599715 21 22 21 O 0.000000 22 O 1.300877 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.952861 -1.719714 -0.492920 2 6 0 -2.966668 -0.649497 -0.697153 3 1 0 -2.921285 -0.498384 -1.776298 4 1 0 -3.916967 -0.244929 -0.343012 5 6 0 -1.798052 0.039371 0.004060 6 6 0 -0.482895 -0.599624 -0.447487 7 1 0 -0.427939 -0.542587 -1.537468 8 1 0 -0.535107 -1.660223 -0.187151 9 6 0 0.770819 0.014290 0.165435 10 1 0 0.660541 0.074023 1.248129 11 1 0 0.930259 1.024669 -0.211952 12 6 0 1.992654 -0.811902 -0.173607 13 1 0 1.948291 -1.803972 0.274834 14 1 0 2.142940 -0.900884 -1.249669 15 6 0 -1.828008 1.541960 -0.265906 16 1 0 -1.672268 1.752473 -1.324653 17 1 0 -1.059588 2.055958 0.308580 18 1 0 -2.797354 1.957403 0.017211 19 8 0 -1.873231 -0.203300 1.409925 20 1 0 -2.673582 0.198619 1.749415 21 8 0 3.194195 -0.228912 0.381087 22 8 0 3.572514 0.819706 -0.289401 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6077929 0.6433330 0.6258696 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.9241127578 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 480.9098074712 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.39D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r011-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002010 0.000103 0.000489 Ang= -0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046160446 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000012295 -0.000064313 0.000035697 2 6 0.000064676 0.000076512 0.000040261 3 1 0.000043092 0.000030177 -0.000028192 4 1 -0.000033269 0.000035261 0.000060822 5 6 -0.000040060 0.000021895 0.000199691 6 6 0.000160123 -0.000030114 -0.000084578 7 1 0.000019684 0.000013845 -0.000057495 8 1 -0.000027979 -0.000030784 0.000013163 9 6 -0.000035400 0.000029058 -0.000026516 10 1 -0.000005429 -0.000009761 0.000086079 11 1 0.000044655 0.000006213 -0.000024378 12 6 0.000114861 0.000137790 0.000040115 13 1 0.000035551 -0.000018822 0.000047979 14 1 -0.000042026 -0.000024697 -0.000101876 15 6 -0.000139210 -0.000012157 -0.000004732 16 1 0.000020210 -0.000027201 -0.000052776 17 1 0.000011040 0.000002803 0.000050101 18 1 -0.000068697 -0.000002063 0.000008898 19 8 0.000139269 -0.000115051 -0.000249373 20 1 -0.000116462 0.000136148 0.000011971 21 8 -0.000195988 -0.000580458 0.000356355 22 8 0.000039064 0.000425721 -0.000321214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580458 RMS 0.000130150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000521307 RMS 0.000079621 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.28D-05 DEPred=-1.51D-05 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 5.9247D-01 1.3532D-01 Trust test= 8.50D-01 RLast= 4.51D-02 DXMaxT set to 3.52D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00247 0.00274 0.00289 0.00334 0.00458 Eigenvalues --- 0.00810 0.01096 0.03349 0.03769 0.04321 Eigenvalues --- 0.04763 0.04908 0.04928 0.05346 0.05469 Eigenvalues --- 0.05495 0.05573 0.05578 0.06290 0.06749 Eigenvalues --- 0.08050 0.08650 0.11671 0.11944 0.12409 Eigenvalues --- 0.13761 0.15850 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16260 0.16357 0.16751 Eigenvalues --- 0.21674 0.22082 0.23153 0.26284 0.28349 Eigenvalues --- 0.28802 0.29511 0.29727 0.30941 0.33754 Eigenvalues --- 0.33948 0.33976 0.34043 0.34138 0.34173 Eigenvalues --- 0.34205 0.34309 0.34317 0.34329 0.34398 Eigenvalues --- 0.34750 0.36997 0.39140 0.53836 0.57379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.31924460D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84852 0.13189 0.01959 Iteration 1 RMS(Cart)= 0.00446242 RMS(Int)= 0.00000557 Iteration 2 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05908 0.00007 -0.00009 0.00035 0.00026 2.05934 R2 2.06097 0.00003 -0.00008 0.00024 0.00016 2.06113 R3 2.06332 0.00006 -0.00006 0.00026 0.00021 2.06352 R4 2.88572 -0.00015 -0.00041 0.00026 -0.00015 2.88557 R5 2.89187 0.00015 -0.00003 0.00034 0.00032 2.89218 R6 2.88550 -0.00003 -0.00037 0.00050 0.00013 2.88563 R7 2.69973 -0.00024 0.00016 -0.00078 -0.00062 2.69911 R8 2.06520 0.00006 -0.00005 0.00025 0.00020 2.06539 R9 2.06609 0.00003 -0.00013 0.00034 0.00021 2.06630 R10 2.88105 -0.00003 -0.00015 0.00014 -0.00002 2.88103 R11 2.05968 0.00009 -0.00013 0.00046 0.00033 2.06000 R12 2.06033 0.00002 -0.00013 0.00032 0.00019 2.06052 R13 2.85994 -0.00001 -0.00033 0.00054 0.00021 2.86015 R14 2.05908 0.00004 -0.00006 0.00020 0.00013 2.05922 R15 2.06007 0.00010 -0.00020 0.00061 0.00041 2.06049 R16 2.73277 -0.00018 0.00039 -0.00109 -0.00070 2.73207 R17 2.06103 0.00005 -0.00007 0.00025 0.00019 2.06122 R18 2.05685 0.00004 -0.00012 0.00034 0.00022 2.05707 R19 2.06351 0.00006 -0.00008 0.00031 0.00023 2.06374 R20 1.80995 0.00016 -0.00008 0.00041 0.00033 1.81029 R21 2.45830 0.00052 0.00040 0.00013 0.00052 2.45882 A1 1.89761 0.00004 0.00008 0.00012 0.00020 1.89781 A2 1.89038 0.00002 0.00010 -0.00009 0.00001 1.89039 A3 1.92550 -0.00001 -0.00010 0.00011 0.00001 1.92551 A4 1.88159 0.00005 0.00006 0.00020 0.00026 1.88185 A5 1.93908 -0.00005 -0.00014 0.00000 -0.00014 1.93893 A6 1.92833 -0.00005 0.00001 -0.00034 -0.00033 1.92800 A7 1.91115 -0.00002 0.00000 -0.00001 -0.00001 1.91114 A8 1.92593 -0.00010 -0.00013 -0.00031 -0.00044 1.92549 A9 1.91238 0.00002 -0.00029 0.00023 -0.00005 1.91232 A10 1.95583 0.00014 0.00043 0.00018 0.00061 1.95644 A11 1.83865 -0.00003 0.00015 -0.00030 -0.00016 1.83849 A12 1.91782 -0.00001 -0.00015 0.00021 0.00006 1.91789 A13 1.89201 0.00001 0.00005 0.00034 0.00040 1.89240 A14 1.86895 -0.00006 -0.00006 -0.00050 -0.00057 1.86839 A15 2.00419 0.00006 0.00018 -0.00030 -0.00012 2.00407 A16 1.86556 0.00001 0.00006 0.00000 0.00005 1.86562 A17 1.91622 -0.00001 -0.00001 0.00040 0.00039 1.91662 A18 1.91151 -0.00002 -0.00023 0.00006 -0.00017 1.91135 A19 1.91582 0.00003 0.00001 0.00010 0.00011 1.91593 A20 1.93293 0.00004 0.00008 0.00011 0.00020 1.93312 A21 1.93265 -0.00010 -0.00007 -0.00040 -0.00047 1.93218 A22 1.88373 -0.00001 0.00017 -0.00006 0.00011 1.88384 A23 1.91149 0.00002 0.00000 -0.00009 -0.00009 1.91140 A24 1.88630 0.00001 -0.00019 0.00034 0.00016 1.88646 A25 1.95193 0.00005 0.00009 0.00016 0.00025 1.95218 A26 1.95734 -0.00005 0.00015 -0.00047 -0.00032 1.95702 A27 1.94420 -0.00004 -0.00034 0.00033 -0.00001 1.94419 A28 1.91510 0.00001 0.00022 -0.00024 -0.00002 1.91508 A29 1.81627 -0.00003 0.00010 -0.00062 -0.00052 1.81575 A30 1.87233 0.00006 -0.00024 0.00086 0.00062 1.87295 A31 1.93774 -0.00004 -0.00012 0.00000 -0.00013 1.93761 A32 1.93642 -0.00001 0.00014 -0.00037 -0.00023 1.93619 A33 1.92406 -0.00003 -0.00015 0.00010 -0.00005 1.92401 A34 1.89696 0.00004 0.00013 0.00000 0.00013 1.89709 A35 1.88075 0.00003 0.00003 0.00011 0.00014 1.88089 A36 1.88620 0.00002 -0.00002 0.00018 0.00016 1.88636 A37 1.89810 -0.00011 -0.00043 0.00005 -0.00037 1.89773 A38 1.94862 -0.00028 -0.00029 -0.00077 -0.00106 1.94756 D1 0.99455 -0.00004 0.00060 -0.00180 -0.00120 0.99335 D2 -3.12791 0.00005 0.00104 -0.00178 -0.00074 -3.12865 D3 -1.01398 0.00000 0.00059 -0.00156 -0.00098 -1.01495 D4 -1.11127 -0.00005 0.00066 -0.00203 -0.00137 -1.11264 D5 1.04946 0.00005 0.00110 -0.00201 -0.00091 1.04855 D6 -3.11979 -0.00001 0.00064 -0.00179 -0.00115 -3.12094 D7 3.08434 -0.00005 0.00066 -0.00206 -0.00139 3.08295 D8 -1.03812 0.00004 0.00111 -0.00204 -0.00093 -1.03905 D9 1.07582 -0.00001 0.00065 -0.00182 -0.00117 1.07465 D10 0.97577 -0.00001 0.00166 0.00480 0.00646 0.98223 D11 -1.03130 0.00000 0.00160 0.00489 0.00649 -1.02481 D12 3.12555 0.00003 0.00182 0.00537 0.00719 3.13274 D13 -1.16729 0.00004 0.00154 0.00507 0.00661 -1.16067 D14 3.10883 0.00005 0.00149 0.00516 0.00664 3.11547 D15 0.98249 0.00007 0.00171 0.00564 0.00735 0.98984 D16 3.03099 -0.00001 0.00140 0.00490 0.00631 3.03729 D17 1.02392 0.00000 0.00134 0.00499 0.00634 1.03025 D18 -1.10242 0.00003 0.00156 0.00548 0.00704 -1.09538 D19 -1.12905 -0.00002 -0.00095 -0.00165 -0.00260 -1.13165 D20 3.04268 -0.00003 -0.00113 -0.00140 -0.00253 3.04015 D21 0.95384 -0.00003 -0.00110 -0.00145 -0.00255 0.95130 D22 1.00562 -0.00002 -0.00076 -0.00175 -0.00251 1.00311 D23 -1.10584 -0.00003 -0.00094 -0.00150 -0.00243 -1.10827 D24 3.08851 -0.00002 -0.00090 -0.00155 -0.00245 3.08606 D25 3.04345 0.00002 -0.00041 -0.00188 -0.00229 3.04116 D26 0.93199 0.00001 -0.00059 -0.00163 -0.00222 0.92978 D27 -1.15685 0.00001 -0.00056 -0.00168 -0.00224 -1.15908 D28 -1.11202 -0.00001 0.00064 -0.00346 -0.00282 -1.11484 D29 3.11678 0.00002 0.00071 -0.00340 -0.00270 3.11408 D30 1.00681 -0.00012 0.00019 -0.00356 -0.00336 1.00344 D31 0.87876 -0.00002 0.00019 -0.00391 -0.00372 0.87504 D32 -1.19950 -0.00006 -0.00008 -0.00397 -0.00405 -1.20356 D33 2.99137 -0.00005 0.00015 -0.00422 -0.00406 2.98731 D34 3.01553 0.00003 0.00039 -0.00337 -0.00298 3.01255 D35 0.93726 -0.00002 0.00012 -0.00343 -0.00331 0.93395 D36 -1.15505 0.00000 0.00035 -0.00367 -0.00332 -1.15837 D37 -1.22430 0.00002 0.00032 -0.00310 -0.00278 -1.22708 D38 2.98062 -0.00002 0.00005 -0.00316 -0.00311 2.97751 D39 0.88831 0.00000 0.00028 -0.00340 -0.00312 0.88519 D40 -1.13517 -0.00001 0.00022 -0.00177 -0.00155 -1.13672 D41 1.02483 -0.00001 0.00070 -0.00231 -0.00162 1.02321 D42 3.12365 0.00001 0.00026 -0.00131 -0.00105 3.12260 D43 0.98000 -0.00002 0.00019 -0.00196 -0.00177 0.97823 D44 3.14000 -0.00002 0.00066 -0.00250 -0.00184 3.13816 D45 -1.04436 0.00000 0.00023 -0.00150 -0.00127 -1.04563 D46 3.02800 -0.00002 0.00029 -0.00188 -0.00160 3.02640 D47 -1.09519 -0.00001 0.00076 -0.00243 -0.00167 -1.09685 D48 1.00364 0.00001 0.00032 -0.00142 -0.00110 1.00254 D49 -1.30854 0.00005 -0.00087 0.00426 0.00338 -1.30516 D50 2.86867 0.00003 -0.00086 0.00426 0.00340 2.87207 D51 0.83968 0.00001 -0.00106 0.00446 0.00340 0.84308 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.016022 0.001800 NO RMS Displacement 0.004464 0.001200 NO Predicted change in Energy=-2.277035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.952579 -1.737656 -0.463749 2 6 0 -2.975119 -0.669363 -0.677775 3 1 0 -2.939796 -0.527776 -1.758675 4 1 0 -3.924948 -0.267547 -0.318939 5 6 0 -1.805231 0.033526 0.007036 6 6 0 -0.489723 -0.602322 -0.448481 7 1 0 -0.440307 -0.550342 -1.539084 8 1 0 -0.536847 -1.661924 -0.182713 9 6 0 0.764517 0.018958 0.155861 10 1 0 0.657804 0.086164 1.238647 11 1 0 0.920596 1.027005 -0.229379 12 6 0 1.986847 -0.807437 -0.181403 13 1 0 1.946904 -1.795853 0.275611 14 1 0 2.132411 -0.905179 -1.257576 15 6 0 -1.847283 1.533145 -0.277810 16 1 0 -1.698935 1.733962 -1.339601 17 1 0 -1.079094 2.058082 0.287233 18 1 0 -2.818035 1.944640 0.006720 19 8 0 -1.867734 -0.195430 1.415489 20 1 0 -2.666762 0.207408 1.757495 21 8 0 3.189035 -0.217531 0.363520 22 8 0 3.559111 0.828828 -0.315578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089755 0.000000 3 H 1.772232 1.090705 0.000000 4 H 1.768528 1.091968 1.763826 0.000000 5 C 2.162205 1.526976 2.172564 2.165665 0.000000 6 C 2.711987 2.496850 2.779392 3.453929 1.530477 7 H 2.979525 2.679793 2.509218 3.702897 2.143456 8 H 2.433203 2.678700 3.089355 3.666343 2.125877 9 C 4.157693 3.892764 4.205509 4.722140 2.574095 10 H 4.388546 4.176317 4.722667 4.853123 2.754301 11 H 4.764427 4.272625 4.433816 5.016292 2.910846 12 C 5.034179 4.988642 5.180522 5.937989 3.888776 13 H 4.955297 5.138505 5.442993 6.096544 4.182974 14 H 5.213473 5.145739 5.110853 6.162727 4.240923 15 C 3.457512 2.506596 2.762958 2.749704 1.527011 16 H 3.793530 2.800469 2.613583 3.162739 2.171684 17 H 4.299017 3.459062 3.786108 3.724901 2.169013 18 H 3.714667 2.706700 3.040443 2.495012 2.162899 19 O 2.662120 2.415092 3.366762 2.691760 1.428309 20 H 2.966292 2.606598 3.602568 2.473903 1.958718 21 O 6.380797 6.267793 6.493268 7.146817 5.013262 22 O 7.000778 6.713562 6.794018 7.563939 5.432563 6 7 8 9 10 6 C 0.000000 7 H 1.092959 0.000000 8 H 1.093439 1.756325 0.000000 9 C 1.524578 2.156048 2.152568 0.000000 10 H 2.153423 3.053978 2.550151 1.090106 0.000000 11 H 2.166037 2.460774 3.058866 1.090380 1.763333 12 C 2.499360 2.792933 2.664429 1.513527 2.140425 13 H 2.808198 3.247029 2.529232 2.169313 2.476127 14 H 2.760787 2.612285 2.975387 2.173238 3.064042 15 C 2.536201 2.812705 3.454671 3.049973 3.266322 16 H 2.777501 2.615718 3.771058 3.353541 3.862230 17 H 2.822479 3.247670 3.788579 2.752124 2.794720 18 H 3.480699 3.777306 4.271653 4.070034 4.129531 19 O 2.353478 3.300456 2.544821 2.925982 2.547333 20 H 3.203356 4.049534 3.434436 3.791362 3.366993 21 O 3.786907 4.111300 4.033216 2.444859 2.695405 22 O 4.296383 4.403909 4.795661 2.947523 3.374129 11 12 13 14 15 11 H 0.000000 12 C 2.122350 0.000000 13 H 3.045793 1.089691 0.000000 14 H 2.501803 1.090362 1.782800 0.000000 15 C 2.814193 4.493125 5.077830 4.768997 0.000000 16 H 2.931608 4.624405 5.325471 4.653064 1.090749 17 H 2.308413 4.222655 4.899961 4.634772 1.088554 18 H 3.856833 5.540416 6.063682 5.850370 1.092083 19 O 3.460451 4.216919 4.290936 4.863144 2.419845 20 H 4.181931 5.142501 5.243562 5.775860 2.563511 21 O 2.654470 1.445747 2.010402 2.053598 5.370351 22 O 2.647350 2.273186 3.136506 2.435079 5.452209 16 17 18 19 20 16 H 0.000000 17 H 1.770832 0.000000 18 H 1.763335 1.765070 0.000000 19 O 3.367724 2.640688 2.732692 0.000000 20 H 3.585953 2.847342 2.471047 0.957963 0.000000 21 O 5.531835 4.837474 6.394308 5.165078 6.034409 22 O 5.432765 4.836051 6.482044 5.787602 6.591304 21 22 21 O 0.000000 22 O 1.301153 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.948162 -1.724674 -0.485705 2 6 0 -2.966510 -0.654673 -0.691437 3 1 0 -2.925905 -0.504728 -1.771023 4 1 0 -3.916722 -0.252778 -0.333705 5 6 0 -1.797590 0.039246 0.004091 6 6 0 -0.481978 -0.597034 -0.450521 7 1 0 -0.427507 -0.536659 -1.540451 8 1 0 -0.533499 -1.658537 -0.193293 9 6 0 0.771408 0.015653 0.164277 10 1 0 0.660035 0.074697 1.247070 11 1 0 0.932263 1.026205 -0.212336 12 6 0 1.992736 -0.811809 -0.173999 13 1 0 1.947752 -1.803650 0.275058 14 1 0 2.142836 -0.901559 -1.250245 15 6 0 -1.833829 1.541173 -0.269159 16 1 0 -1.680106 1.749850 -1.328667 17 1 0 -1.066601 2.059314 0.303415 18 1 0 -2.804600 1.953393 0.014254 19 8 0 -1.867111 -0.200549 1.410410 20 1 0 -2.666446 0.202039 1.751995 21 8 0 3.194241 -0.229872 0.380904 22 8 0 3.570526 0.820640 -0.288299 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6078790 0.6436282 0.6260938 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.9575483650 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 480.9432454510 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.39D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r011-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000700 -0.000243 -0.000286 Ang= 0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046162363 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006675 0.000026701 0.000006364 2 6 0.000011340 0.000013990 0.000006243 3 1 0.000020260 0.000000698 0.000019857 4 1 0.000015825 0.000002685 0.000001467 5 6 0.000007164 0.000025469 0.000040839 6 6 0.000041009 -0.000040362 -0.000032547 7 1 0.000000050 0.000000136 0.000022443 8 1 0.000016637 0.000020148 -0.000004801 9 6 -0.000032243 0.000030449 0.000026631 10 1 -0.000006403 -0.000019033 -0.000056643 11 1 0.000015930 -0.000043073 0.000001020 12 6 -0.000006760 0.000016626 0.000006390 13 1 -0.000047080 0.000005215 -0.000000143 14 1 -0.000004451 -0.000008990 0.000037977 15 6 -0.000011296 -0.000007188 -0.000015532 16 1 -0.000007022 -0.000019621 0.000024070 17 1 0.000005525 -0.000018155 -0.000007370 18 1 0.000012637 -0.000016591 -0.000001104 19 8 -0.000101483 -0.000040143 -0.000016981 20 1 0.000031153 0.000025680 -0.000011474 21 8 -0.000088109 -0.000261619 0.000104607 22 8 0.000133993 0.000306978 -0.000151312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306978 RMS 0.000062909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364128 RMS 0.000042727 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.92D-06 DEPred=-2.28D-06 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 5.9247D-01 7.7307D-02 Trust test= 8.42D-01 RLast= 2.58D-02 DXMaxT set to 3.52D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00255 0.00284 0.00290 0.00404 0.00440 Eigenvalues --- 0.00724 0.01040 0.03467 0.03780 0.04348 Eigenvalues --- 0.04766 0.04883 0.04930 0.05344 0.05468 Eigenvalues --- 0.05493 0.05575 0.05580 0.06305 0.06727 Eigenvalues --- 0.08039 0.08666 0.11653 0.11969 0.12407 Eigenvalues --- 0.13991 0.15816 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16052 0.16178 0.16362 0.17052 Eigenvalues --- 0.21502 0.22103 0.23370 0.26481 0.28724 Eigenvalues --- 0.28860 0.29516 0.30600 0.30862 0.33927 Eigenvalues --- 0.33952 0.33981 0.34043 0.34168 0.34187 Eigenvalues --- 0.34216 0.34311 0.34325 0.34373 0.34584 Eigenvalues --- 0.35120 0.37508 0.39070 0.52273 0.57335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.47397502D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84592 0.13766 0.00989 0.00653 Iteration 1 RMS(Cart)= 0.00211065 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05934 -0.00003 -0.00005 0.00007 0.00002 2.05936 R2 2.06113 -0.00002 -0.00003 0.00004 0.00001 2.06115 R3 2.06352 -0.00001 -0.00004 0.00007 0.00004 2.06356 R4 2.88557 -0.00007 -0.00003 -0.00013 -0.00016 2.88540 R5 2.89218 0.00003 -0.00007 0.00029 0.00022 2.89240 R6 2.88563 -0.00006 -0.00007 0.00000 -0.00007 2.88556 R7 2.69911 -0.00002 0.00013 -0.00033 -0.00021 2.69890 R8 2.06539 -0.00002 -0.00003 0.00004 0.00001 2.06540 R9 2.06630 -0.00002 -0.00004 0.00007 0.00002 2.06632 R10 2.88103 -0.00003 -0.00002 -0.00002 -0.00005 2.88099 R11 2.06000 -0.00006 -0.00006 0.00003 -0.00003 2.05997 R12 2.06052 -0.00004 -0.00004 0.00002 -0.00002 2.06050 R13 2.86015 -0.00004 -0.00007 0.00007 0.00000 2.86015 R14 2.05922 0.00000 -0.00003 0.00007 0.00004 2.05926 R15 2.06049 -0.00004 -0.00008 0.00013 0.00005 2.06053 R16 2.73207 0.00004 0.00017 -0.00028 -0.00012 2.73195 R17 2.06122 -0.00003 -0.00003 0.00003 -0.00001 2.06121 R18 2.05707 -0.00001 -0.00004 0.00010 0.00005 2.05712 R19 2.06374 -0.00002 -0.00004 0.00007 0.00003 2.06377 R20 1.81029 -0.00002 -0.00005 0.00013 0.00008 1.81037 R21 2.45882 0.00036 0.00000 0.00062 0.00062 2.45944 A1 1.89781 0.00001 -0.00002 0.00013 0.00011 1.89793 A2 1.89039 0.00000 0.00001 -0.00002 -0.00001 1.89038 A3 1.92551 0.00000 -0.00001 0.00006 0.00004 1.92555 A4 1.88185 0.00002 -0.00003 0.00018 0.00015 1.88200 A5 1.93893 -0.00002 0.00000 -0.00015 -0.00014 1.93879 A6 1.92800 -0.00001 0.00004 -0.00019 -0.00014 1.92786 A7 1.91114 0.00002 0.00001 0.00006 0.00007 1.91121 A8 1.92549 0.00000 0.00007 -0.00038 -0.00031 1.92518 A9 1.91232 -0.00003 -0.00002 -0.00015 -0.00017 1.91215 A10 1.95644 -0.00004 -0.00006 -0.00005 -0.00010 1.95634 A11 1.83849 0.00004 0.00003 0.00042 0.00044 1.83893 A12 1.91789 0.00001 -0.00003 0.00013 0.00010 1.91799 A13 1.89240 0.00001 -0.00006 0.00002 -0.00005 1.89236 A14 1.86839 0.00002 0.00009 0.00006 0.00016 1.86854 A15 2.00407 -0.00003 0.00000 -0.00015 -0.00015 2.00392 A16 1.86562 0.00000 0.00001 0.00002 0.00003 1.86564 A17 1.91662 0.00000 -0.00006 -0.00009 -0.00015 1.91647 A18 1.91135 0.00001 0.00002 0.00016 0.00018 1.91152 A19 1.91593 -0.00001 -0.00002 0.00004 0.00002 1.91596 A20 1.93312 0.00001 -0.00002 0.00010 0.00008 1.93320 A21 1.93218 -0.00001 0.00005 -0.00022 -0.00017 1.93201 A22 1.88384 0.00001 0.00000 0.00015 0.00015 1.88399 A23 1.91140 0.00001 0.00002 0.00007 0.00008 1.91148 A24 1.88646 -0.00002 -0.00004 -0.00012 -0.00016 1.88630 A25 1.95218 -0.00005 -0.00001 -0.00025 -0.00025 1.95192 A26 1.95702 0.00000 0.00008 -0.00022 -0.00014 1.95688 A27 1.94419 0.00004 -0.00006 0.00033 0.00027 1.94445 A28 1.91508 0.00001 0.00004 -0.00014 -0.00010 1.91498 A29 1.81575 0.00002 0.00006 0.00008 0.00014 1.81589 A30 1.87295 -0.00002 -0.00012 0.00025 0.00012 1.87307 A31 1.93761 -0.00002 0.00000 -0.00012 -0.00011 1.93750 A32 1.93619 -0.00001 0.00004 -0.00018 -0.00014 1.93606 A33 1.92401 -0.00001 -0.00001 -0.00001 -0.00003 1.92399 A34 1.89709 0.00001 0.00000 0.00007 0.00006 1.89715 A35 1.88089 0.00001 -0.00001 0.00009 0.00008 1.88097 A36 1.88636 0.00002 -0.00002 0.00016 0.00015 1.88650 A37 1.89773 -0.00002 -0.00002 -0.00010 -0.00013 1.89761 A38 1.94756 0.00012 0.00006 0.00015 0.00021 1.94777 D1 0.99335 0.00003 0.00027 0.00106 0.00133 0.99468 D2 -3.12865 0.00000 0.00025 0.00079 0.00104 -3.12761 D3 -1.01495 -0.00001 0.00025 0.00061 0.00086 -1.01409 D4 -1.11264 0.00003 0.00030 0.00095 0.00126 -1.11138 D5 1.04855 -0.00001 0.00028 0.00069 0.00096 1.04951 D6 -3.12094 -0.00001 0.00028 0.00051 0.00078 -3.12016 D7 3.08295 0.00003 0.00031 0.00095 0.00126 3.08421 D8 -1.03905 -0.00001 0.00028 0.00069 0.00097 -1.03808 D9 1.07465 -0.00001 0.00028 0.00050 0.00078 1.07543 D10 0.98223 0.00000 -0.00078 -0.00210 -0.00288 0.97935 D11 -1.02481 -0.00001 -0.00081 -0.00216 -0.00297 -1.02778 D12 3.13274 -0.00003 -0.00091 -0.00231 -0.00321 3.12953 D13 -1.16067 0.00001 -0.00084 -0.00163 -0.00247 -1.16314 D14 3.11547 0.00000 -0.00087 -0.00169 -0.00256 3.11292 D15 0.98984 -0.00002 -0.00096 -0.00184 -0.00280 0.98704 D16 3.03729 -0.00001 -0.00079 -0.00202 -0.00281 3.03449 D17 1.03025 -0.00002 -0.00082 -0.00208 -0.00289 1.02736 D18 -1.09538 -0.00003 -0.00091 -0.00223 -0.00314 -1.09852 D19 -1.13165 -0.00001 0.00039 -0.00008 0.00032 -1.13133 D20 3.04015 0.00000 0.00037 0.00004 0.00041 3.04056 D21 0.95130 -0.00001 0.00037 -0.00004 0.00033 0.95162 D22 1.00311 -0.00001 0.00041 -0.00029 0.00012 1.00323 D23 -1.10827 -0.00001 0.00038 -0.00018 0.00021 -1.10807 D24 3.08606 -0.00001 0.00039 -0.00026 0.00013 3.08618 D25 3.04116 0.00002 0.00039 0.00027 0.00066 3.04182 D26 0.92978 0.00003 0.00036 0.00039 0.00075 0.93053 D27 -1.15908 0.00002 0.00037 0.00031 0.00067 -1.15841 D28 -1.11484 -0.00001 0.00051 -0.00264 -0.00213 -1.11697 D29 3.11408 -0.00004 0.00050 -0.00286 -0.00237 3.11171 D30 1.00344 -0.00002 0.00056 -0.00312 -0.00255 1.00089 D31 0.87504 0.00002 0.00069 -0.00082 -0.00013 0.87491 D32 -1.20356 0.00000 0.00071 -0.00109 -0.00038 -1.20394 D33 2.98731 0.00002 0.00073 -0.00086 -0.00012 2.98718 D34 3.01255 0.00000 0.00056 -0.00098 -0.00041 3.01214 D35 0.93395 -0.00001 0.00058 -0.00125 -0.00067 0.93329 D36 -1.15837 0.00001 0.00061 -0.00101 -0.00040 -1.15877 D37 -1.22708 0.00000 0.00056 -0.00092 -0.00036 -1.22744 D38 2.97751 -0.00002 0.00057 -0.00119 -0.00062 2.97690 D39 0.88519 0.00000 0.00060 -0.00095 -0.00035 0.88483 D40 -1.13672 0.00001 0.00024 -0.00113 -0.00089 -1.13761 D41 1.02321 -0.00001 0.00036 -0.00168 -0.00132 1.02189 D42 3.12260 -0.00001 0.00021 -0.00128 -0.00107 3.12153 D43 0.97823 0.00001 0.00027 -0.00118 -0.00092 0.97731 D44 3.13816 -0.00002 0.00038 -0.00173 -0.00135 3.13681 D45 -1.04563 -0.00001 0.00023 -0.00133 -0.00110 -1.04673 D46 3.02640 0.00002 0.00026 -0.00103 -0.00078 3.02563 D47 -1.09685 -0.00001 0.00037 -0.00158 -0.00121 -1.09806 D48 1.00254 -0.00001 0.00022 -0.00119 -0.00096 1.00158 D49 -1.30516 0.00000 -0.00066 0.00270 0.00204 -1.30312 D50 2.87207 0.00002 -0.00066 0.00277 0.00212 2.87419 D51 0.84308 0.00001 -0.00068 0.00279 0.00211 0.84519 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.007012 0.001800 NO RMS Displacement 0.002110 0.001200 NO Predicted change in Energy=-5.491434D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.954169 -1.736926 -0.465384 2 6 0 -2.975009 -0.668540 -0.679183 3 1 0 -2.937784 -0.526608 -1.759980 4 1 0 -3.924821 -0.265562 -0.321542 5 6 0 -1.805348 0.032693 0.007519 6 6 0 -0.489689 -0.603428 -0.447572 7 1 0 -0.440602 -0.552762 -1.538258 8 1 0 -0.536281 -1.662728 -0.180461 9 6 0 0.764413 0.019356 0.155445 10 1 0 0.657952 0.088300 1.238131 11 1 0 0.920187 1.026736 -0.231625 12 6 0 1.986863 -0.807238 -0.180894 13 1 0 1.947520 -1.794566 0.278574 14 1 0 2.131226 -0.907693 -1.257004 15 6 0 -1.846319 1.532538 -0.276090 16 1 0 -1.697118 1.734036 -1.337630 17 1 0 -1.078081 2.056418 0.289924 18 1 0 -2.817041 1.944353 0.008148 19 8 0 -1.869825 -0.197561 1.415559 20 1 0 -2.668026 0.207349 1.757168 21 8 0 3.189399 -0.215675 0.361292 22 8 0 3.557387 0.830864 -0.319289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089768 0.000000 3 H 1.772320 1.090712 0.000000 4 H 1.768550 1.091989 1.763941 0.000000 5 C 2.162170 1.526890 2.172390 2.165502 0.000000 6 C 2.712710 2.496938 2.778756 3.454007 1.530593 7 H 2.978476 2.678551 2.507142 3.701710 2.143529 8 H 2.435749 2.680398 3.090772 3.667994 2.126105 9 C 4.159064 3.892696 4.203949 4.722034 2.574050 10 H 4.390994 4.176997 4.721874 4.853823 2.754151 11 H 4.764778 4.271630 4.430878 5.015199 2.910988 12 C 5.035777 4.988758 5.179229 5.938114 3.888682 13 H 4.958160 5.139701 5.443310 6.097736 4.182866 14 H 5.213016 5.144387 5.108139 6.161423 4.240279 15 C 3.457248 2.506226 2.762844 2.748709 1.526974 16 H 3.793227 2.799809 2.613071 3.161248 2.171568 17 H 4.298798 3.458743 3.785845 3.724166 2.168902 18 H 3.714142 2.706397 3.040806 2.493912 2.162860 19 O 2.661465 2.414787 3.366431 2.691682 1.428199 20 H 2.966786 2.607149 3.603025 2.474715 1.958568 21 O 6.382870 6.267983 6.491445 7.147089 5.013417 22 O 7.001090 6.711926 6.790109 7.562116 5.431650 6 7 8 9 10 6 C 0.000000 7 H 1.092965 0.000000 8 H 1.093452 1.756357 0.000000 9 C 1.524553 2.155925 2.152683 0.000000 10 H 2.153407 3.053869 2.550430 1.090090 0.000000 11 H 2.166060 2.460458 3.058943 1.090368 1.763409 12 C 2.499193 2.792809 2.664229 1.513527 2.140473 13 H 2.808218 3.247474 2.529300 2.169152 2.475666 14 H 2.759883 2.611395 2.973990 2.173157 3.064023 15 C 2.536178 2.813820 3.454717 3.048256 3.263443 16 H 2.777377 2.616970 3.771550 3.350900 3.858671 17 H 2.822213 3.249069 3.787725 2.749998 2.790411 18 H 3.480723 3.778150 4.271823 4.068675 4.127150 19 O 2.353882 3.300588 2.544078 2.928164 2.550069 20 H 3.203653 4.049570 3.434521 3.792426 3.368338 21 O 3.786860 4.110819 4.033380 2.445030 2.696196 22 O 4.295635 4.402753 4.795351 2.946969 3.373972 11 12 13 14 15 11 H 0.000000 12 C 2.122223 0.000000 13 H 3.045565 1.089714 0.000000 14 H 2.502006 1.090388 1.782777 0.000000 15 C 2.812715 4.491870 5.076465 4.768416 0.000000 16 H 2.928106 4.622534 5.324147 4.652037 1.090747 17 H 2.307668 4.220909 4.897395 4.634500 1.088583 18 H 3.855695 5.539357 6.062482 5.849797 1.092100 19 O 3.463565 4.218341 4.291303 4.863670 2.419809 20 H 4.183535 5.143293 5.243775 5.775931 2.562317 21 O 2.654140 1.445686 2.010474 2.053655 5.368516 22 O 2.645917 2.273561 3.137196 2.436355 5.449244 16 17 18 19 20 16 H 0.000000 17 H 1.770895 0.000000 18 H 1.763399 1.765202 0.000000 19 O 3.367632 2.640897 2.732365 0.000000 20 H 3.584858 2.846013 2.469506 0.958006 0.000000 21 O 5.528631 4.835172 6.392789 5.167935 6.036295 22 O 5.427943 4.833290 6.479229 5.789818 6.592133 21 22 21 O 0.000000 22 O 1.301480 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.949960 -1.722232 -0.490300 2 6 0 -2.966062 -0.651903 -0.694582 3 1 0 -2.922966 -0.500406 -1.773862 4 1 0 -3.916252 -0.248847 -0.338038 5 6 0 -1.797432 0.039060 0.004179 6 6 0 -0.481717 -0.597528 -0.450097 7 1 0 -0.427025 -0.537245 -1.540027 8 1 0 -0.533279 -1.659014 -0.192757 9 6 0 0.771500 0.015447 0.164697 10 1 0 0.659885 0.075040 1.247419 11 1 0 0.932662 1.025712 -0.212522 12 6 0 1.992761 -0.812346 -0.173008 13 1 0 1.947736 -1.803616 0.277361 14 1 0 2.142136 -0.903640 -1.249250 15 6 0 -1.831833 1.541524 -0.266129 16 1 0 -1.676655 1.752022 -1.325062 17 1 0 -1.064627 2.057624 0.308369 18 1 0 -2.802537 1.954149 0.016993 19 8 0 -1.869711 -0.203598 1.409755 20 1 0 -2.668208 0.201006 1.751036 21 8 0 3.194609 -0.229865 0.380422 22 8 0 3.569577 0.821453 -0.288890 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6073035 0.6436874 0.6261312 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.9575877524 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 480.9432820645 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.39D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r011-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000655 0.000101 0.000064 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046162963 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000412 0.000030951 -0.000005863 2 6 -0.000016262 -0.000023764 -0.000013673 3 1 -0.000004838 -0.000008319 0.000023180 4 1 0.000021584 -0.000015574 -0.000010392 5 6 -0.000008988 0.000018532 -0.000057127 6 6 -0.000015095 0.000010868 0.000004548 7 1 -0.000004110 0.000000974 0.000031091 8 1 -0.000000390 0.000032258 -0.000004115 9 6 0.000003273 0.000001727 0.000012197 10 1 -0.000000913 -0.000009832 -0.000035229 11 1 -0.000002911 -0.000040047 0.000006203 12 6 -0.000029319 0.000015683 -0.000023035 13 1 -0.000005029 0.000020765 -0.000005669 14 1 0.000000167 0.000000228 0.000045272 15 6 0.000025120 0.000006820 0.000012044 16 1 -0.000005493 -0.000005285 0.000027063 17 1 -0.000022477 -0.000002807 -0.000021631 18 1 0.000025968 -0.000015013 -0.000008242 19 8 -0.000061541 -0.000013937 0.000045971 20 1 0.000069651 -0.000000299 -0.000017487 21 8 0.000020274 -0.000038231 0.000014030 22 8 0.000010915 0.000034301 -0.000019137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069651 RMS 0.000023167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064607 RMS 0.000015932 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.00D-07 DEPred=-5.49D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.14D-02 DXMaxT set to 3.52D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00249 0.00279 0.00294 0.00395 0.00416 Eigenvalues --- 0.00629 0.00974 0.03481 0.03778 0.04413 Eigenvalues --- 0.04771 0.04872 0.04925 0.05338 0.05481 Eigenvalues --- 0.05510 0.05574 0.05582 0.06559 0.06822 Eigenvalues --- 0.08051 0.08676 0.11697 0.11973 0.12411 Eigenvalues --- 0.13980 0.15903 0.15974 0.15999 0.16000 Eigenvalues --- 0.16005 0.16041 0.16358 0.16467 0.17023 Eigenvalues --- 0.21348 0.22201 0.23905 0.26453 0.28743 Eigenvalues --- 0.28856 0.29808 0.30476 0.31380 0.33946 Eigenvalues --- 0.33961 0.34042 0.34124 0.34168 0.34207 Eigenvalues --- 0.34260 0.34316 0.34344 0.34411 0.34564 Eigenvalues --- 0.36083 0.37650 0.39356 0.54006 0.55009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.80017224D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14304 -0.11527 -0.02612 -0.00164 -0.00001 Iteration 1 RMS(Cart)= 0.00052784 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05936 -0.00003 0.00001 -0.00008 -0.00007 2.05929 R2 2.06115 -0.00002 0.00001 -0.00007 -0.00006 2.06109 R3 2.06356 -0.00003 0.00001 -0.00007 -0.00006 2.06350 R4 2.88540 0.00001 -0.00002 0.00005 0.00003 2.88543 R5 2.89240 -0.00004 0.00004 -0.00012 -0.00008 2.89232 R6 2.88556 -0.00002 0.00000 -0.00004 -0.00004 2.88552 R7 2.69890 0.00003 -0.00005 0.00002 -0.00003 2.69887 R8 2.06540 -0.00003 0.00001 -0.00009 -0.00008 2.06532 R9 2.06632 -0.00003 0.00001 -0.00009 -0.00007 2.06625 R10 2.88099 -0.00001 -0.00001 -0.00004 -0.00004 2.88095 R11 2.05997 -0.00004 0.00001 -0.00009 -0.00009 2.05989 R12 2.06050 -0.00004 0.00000 -0.00011 -0.00011 2.06039 R13 2.86015 -0.00002 0.00001 -0.00005 -0.00004 2.86011 R14 2.05926 -0.00002 0.00001 -0.00005 -0.00004 2.05922 R15 2.06053 -0.00004 0.00002 -0.00010 -0.00008 2.06045 R16 2.73195 0.00002 -0.00004 -0.00002 -0.00006 2.73189 R17 2.06121 -0.00003 0.00001 -0.00008 -0.00007 2.06114 R18 2.05712 -0.00003 0.00002 -0.00007 -0.00005 2.05707 R19 2.06377 -0.00003 0.00001 -0.00008 -0.00007 2.06370 R20 1.81037 -0.00006 0.00002 -0.00011 -0.00008 1.81028 R21 2.45944 0.00004 0.00010 0.00011 0.00021 2.45965 A1 1.89793 0.00000 0.00002 -0.00003 -0.00001 1.89792 A2 1.89038 0.00000 0.00000 -0.00005 -0.00005 1.89033 A3 1.92555 -0.00001 0.00001 -0.00004 -0.00003 1.92552 A4 1.88200 0.00000 0.00003 0.00002 0.00005 1.88204 A5 1.93879 0.00001 -0.00002 0.00006 0.00004 1.93883 A6 1.92786 0.00001 -0.00003 0.00003 0.00000 1.92786 A7 1.91121 0.00000 0.00001 -0.00001 0.00000 1.91122 A8 1.92518 0.00001 -0.00005 0.00013 0.00008 1.92526 A9 1.91215 0.00000 -0.00002 0.00006 0.00003 1.91219 A10 1.95634 -0.00001 0.00000 -0.00011 -0.00012 1.95622 A11 1.83893 0.00000 0.00006 -0.00012 -0.00006 1.83887 A12 1.91799 0.00000 0.00002 0.00004 0.00006 1.91804 A13 1.89236 -0.00001 0.00000 -0.00002 -0.00002 1.89234 A14 1.86854 0.00000 0.00001 -0.00006 -0.00005 1.86849 A15 2.00392 0.00001 -0.00003 0.00003 0.00000 2.00392 A16 1.86564 0.00000 0.00001 0.00002 0.00003 1.86567 A17 1.91647 0.00000 -0.00001 0.00002 0.00001 1.91648 A18 1.91152 0.00000 0.00002 0.00000 0.00002 1.91155 A19 1.91596 -0.00001 0.00001 -0.00002 -0.00002 1.91594 A20 1.93320 0.00000 0.00002 -0.00004 -0.00002 1.93317 A21 1.93201 0.00001 -0.00004 0.00003 -0.00001 1.93200 A22 1.88399 0.00001 0.00002 0.00009 0.00011 1.88410 A23 1.91148 0.00000 0.00001 0.00001 0.00002 1.91151 A24 1.88630 -0.00001 -0.00002 -0.00006 -0.00008 1.88622 A25 1.95192 -0.00002 -0.00003 -0.00013 -0.00016 1.95177 A26 1.95688 0.00000 -0.00003 -0.00003 -0.00006 1.95682 A27 1.94445 0.00004 0.00004 0.00028 0.00032 1.94477 A28 1.91498 0.00000 -0.00002 -0.00007 -0.00008 1.91490 A29 1.81589 -0.00001 0.00000 -0.00003 -0.00002 1.81587 A30 1.87307 -0.00002 0.00004 -0.00003 0.00001 1.87308 A31 1.93750 0.00000 -0.00002 -0.00003 -0.00005 1.93745 A32 1.93606 0.00002 -0.00003 0.00013 0.00010 1.93616 A33 1.92399 -0.00001 0.00000 -0.00007 -0.00007 1.92392 A34 1.89715 -0.00001 0.00001 -0.00002 -0.00001 1.89714 A35 1.88097 0.00000 0.00002 -0.00002 -0.00001 1.88096 A36 1.88650 0.00000 0.00003 0.00001 0.00004 1.88654 A37 1.89761 0.00000 -0.00003 0.00002 -0.00001 1.89760 A38 1.94777 0.00000 0.00000 0.00001 0.00001 1.94778 D1 0.99468 0.00000 0.00015 -0.00018 -0.00003 0.99465 D2 -3.12761 0.00000 0.00012 -0.00024 -0.00012 -3.12773 D3 -1.01409 0.00000 0.00009 -0.00006 0.00003 -1.01407 D4 -1.11138 0.00000 0.00014 -0.00016 -0.00003 -1.11141 D5 1.04951 0.00000 0.00010 -0.00022 -0.00011 1.04940 D6 -3.12016 0.00001 0.00007 -0.00004 0.00003 -3.12013 D7 3.08421 0.00000 0.00014 -0.00025 -0.00011 3.08410 D8 -1.03808 -0.00001 0.00010 -0.00030 -0.00020 -1.03828 D9 1.07543 0.00000 0.00007 -0.00013 -0.00005 1.07538 D10 0.97935 0.00000 -0.00025 0.00015 -0.00010 0.97924 D11 -1.02778 0.00000 -0.00026 0.00016 -0.00010 -1.02788 D12 3.12953 0.00001 -0.00028 0.00018 -0.00010 3.12943 D13 -1.16314 -0.00001 -0.00019 0.00006 -0.00013 -1.16327 D14 3.11292 0.00000 -0.00020 0.00007 -0.00013 3.11279 D15 0.98704 0.00000 -0.00022 0.00009 -0.00013 0.98691 D16 3.03449 0.00000 -0.00024 0.00014 -0.00010 3.03439 D17 1.02736 0.00000 -0.00025 0.00015 -0.00010 1.02726 D18 -1.09852 0.00000 -0.00027 0.00017 -0.00010 -1.09861 D19 -1.13133 0.00001 -0.00001 0.00029 0.00028 -1.13106 D20 3.04056 0.00000 0.00000 0.00025 0.00026 3.04082 D21 0.95162 0.00000 -0.00001 0.00019 0.00019 0.95181 D22 1.00323 0.00001 -0.00004 0.00030 0.00026 1.00348 D23 -1.10807 0.00000 -0.00002 0.00026 0.00024 -1.10783 D24 3.08618 0.00000 -0.00004 0.00020 0.00017 3.08635 D25 3.04182 0.00000 0.00004 0.00011 0.00014 3.04197 D26 0.93053 -0.00001 0.00006 0.00007 0.00013 0.93065 D27 -1.15841 -0.00001 0.00004 0.00001 0.00006 -1.15835 D28 -1.11697 -0.00002 -0.00039 -0.00230 -0.00269 -1.11966 D29 3.11171 -0.00002 -0.00042 -0.00226 -0.00268 3.10903 D30 1.00089 -0.00001 -0.00046 -0.00208 -0.00254 0.99835 D31 0.87491 0.00000 -0.00012 -0.00022 -0.00034 0.87457 D32 -1.20394 0.00000 -0.00016 -0.00029 -0.00045 -1.20439 D33 2.98718 0.00000 -0.00013 -0.00020 -0.00033 2.98685 D34 3.01214 0.00000 -0.00014 -0.00021 -0.00035 3.01178 D35 0.93329 0.00000 -0.00019 -0.00028 -0.00046 0.93282 D36 -1.15877 0.00000 -0.00015 -0.00019 -0.00034 -1.15912 D37 -1.22744 0.00000 -0.00013 -0.00017 -0.00030 -1.22774 D38 2.97690 0.00000 -0.00017 -0.00024 -0.00041 2.97649 D39 0.88483 0.00000 -0.00014 -0.00015 -0.00029 0.88455 D40 -1.13761 0.00000 -0.00017 -0.00042 -0.00059 -1.13820 D41 1.02189 0.00000 -0.00024 -0.00062 -0.00086 1.02103 D42 3.12153 0.00000 -0.00018 -0.00048 -0.00067 3.12086 D43 0.97731 0.00000 -0.00018 -0.00042 -0.00060 0.97671 D44 3.13681 -0.00001 -0.00025 -0.00063 -0.00088 3.13594 D45 -1.04673 0.00000 -0.00019 -0.00049 -0.00068 -1.04741 D46 3.02563 0.00000 -0.00016 -0.00034 -0.00050 3.02512 D47 -1.09806 0.00000 -0.00023 -0.00055 -0.00077 -1.09884 D48 1.00158 0.00000 -0.00017 -0.00041 -0.00058 1.00100 D49 -1.30312 0.00000 0.00039 0.00066 0.00106 -1.30206 D50 2.87419 0.00000 0.00041 0.00068 0.00109 2.87528 D51 0.84519 0.00001 0.00041 0.00078 0.00119 0.84638 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002448 0.001800 NO RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-1.190181D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.954039 -1.737022 -0.466045 2 6 0 -2.974973 -0.668616 -0.679548 3 1 0 -2.937715 -0.526398 -1.760276 4 1 0 -3.924813 -0.265882 -0.321809 5 6 0 -1.805401 0.032512 0.007446 6 6 0 -0.489698 -0.603387 -0.447688 7 1 0 -0.440588 -0.552517 -1.538320 8 1 0 -0.536248 -1.662693 -0.180755 9 6 0 0.764302 0.019396 0.155486 10 1 0 0.657633 0.088442 1.238099 11 1 0 0.920222 1.026632 -0.231736 12 6 0 1.986754 -0.807277 -0.180561 13 1 0 1.947413 -1.794289 0.279532 14 1 0 2.130754 -0.908519 -1.256602 15 6 0 -1.846266 1.532405 -0.275800 16 1 0 -1.697189 1.734076 -1.337283 17 1 0 -1.077968 2.056166 0.290190 18 1 0 -2.816933 1.944143 0.008594 19 8 0 -1.869900 -0.198155 1.415402 20 1 0 -2.666886 0.208644 1.757478 21 8 0 3.189560 -0.215609 0.360833 22 8 0 3.556812 0.831301 -0.319789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089731 0.000000 3 H 1.772262 1.090681 0.000000 4 H 1.768462 1.091956 1.763921 0.000000 5 C 2.162132 1.526905 2.172408 2.165491 0.000000 6 C 2.712645 2.496920 2.778777 3.453950 1.530552 7 H 2.978299 2.678446 2.507108 3.701605 2.143447 8 H 2.435699 2.680367 3.090809 3.667881 2.126003 9 C 4.159011 3.892663 4.203923 4.721969 2.573998 10 H 4.390969 4.176882 4.721738 4.853624 2.753938 11 H 4.764723 4.271645 4.430803 5.015283 2.911100 12 C 5.035610 4.988682 5.179265 5.937986 3.888577 13 H 4.958165 5.139733 5.443605 6.097595 4.182684 14 H 5.212152 5.143831 5.107748 6.160902 4.239891 15 C 3.457240 2.506289 2.762897 2.748874 1.526951 16 H 3.793053 2.799692 2.612962 3.161222 2.171480 17 H 4.298814 3.458823 3.785856 3.724375 2.168935 18 H 3.714170 2.706479 3.040898 2.494148 2.162760 19 O 2.661449 2.414816 3.366437 2.691683 1.428183 20 H 2.968522 2.608371 3.603918 2.476083 1.958517 21 O 6.382965 6.268100 6.491471 7.147225 5.013590 22 O 7.000633 6.711438 6.789494 7.561648 5.431250 6 7 8 9 10 6 C 0.000000 7 H 1.092922 0.000000 8 H 1.093412 1.756310 0.000000 9 C 1.524531 2.155881 2.152652 0.000000 10 H 2.153340 3.053755 2.550485 1.090045 0.000000 11 H 2.165980 2.460219 3.058818 1.090310 1.763397 12 C 2.499148 2.792919 2.664071 1.513507 2.140438 13 H 2.808310 3.247942 2.529377 2.169006 2.475290 14 H 2.759387 2.611112 2.973067 2.173064 3.063911 15 C 2.536026 2.813679 3.454538 3.047995 3.262887 16 H 2.777256 2.616863 3.771390 3.350736 3.858225 17 H 2.822011 3.248835 3.787500 2.749643 2.789763 18 H 3.480535 3.777998 4.271609 4.068351 4.126490 19 O 2.353778 3.300451 2.543858 2.928095 2.549902 20 H 3.203482 4.049451 3.434861 3.791471 3.366992 21 O 3.786954 4.110750 4.033486 2.445254 2.696794 22 O 4.295222 4.402156 4.795047 2.946725 3.374033 11 12 13 14 15 11 H 0.000000 12 C 2.122105 0.000000 13 H 3.045342 1.089690 0.000000 14 H 2.502108 1.090343 1.782669 0.000000 15 C 2.812687 4.491684 5.076149 4.768309 0.000000 16 H 2.928064 4.622545 5.324150 4.652201 1.090707 17 H 2.307621 4.220596 4.896840 4.634417 1.088555 18 H 3.855635 5.539089 6.062035 5.849617 1.092064 19 O 3.463805 4.218045 4.290655 4.863070 2.419827 20 H 4.182514 5.142418 5.242883 5.774953 2.561246 21 O 2.654090 1.445656 2.010415 2.053604 5.368464 22 O 2.645282 2.273633 3.137367 2.436849 5.448554 16 17 18 19 20 16 H 0.000000 17 H 1.770832 0.000000 18 H 1.763332 1.765175 0.000000 19 O 3.367584 2.641064 2.732292 0.000000 20 H 3.583964 2.844456 2.468413 0.957961 0.000000 21 O 5.528580 4.835054 6.392696 5.168226 6.035609 22 O 5.427231 4.832552 6.478494 5.789635 6.590688 21 22 21 O 0.000000 22 O 1.301592 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.949867 -1.722043 -0.491126 2 6 0 -2.965990 -0.651673 -0.694993 3 1 0 -2.922826 -0.499770 -1.774181 4 1 0 -3.916192 -0.248840 -0.338328 5 6 0 -1.797423 0.039028 0.004166 6 6 0 -0.481693 -0.597371 -0.450192 7 1 0 -0.426948 -0.536765 -1.540058 8 1 0 -0.533288 -1.658888 -0.193152 9 6 0 0.771446 0.015449 0.164857 10 1 0 0.659602 0.075031 1.247511 11 1 0 0.932829 1.025604 -0.212395 12 6 0 1.992661 -0.812466 -0.172622 13 1 0 1.947561 -1.803473 0.278262 14 1 0 2.141690 -0.904433 -1.248810 15 6 0 -1.831616 1.541569 -0.265608 16 1 0 -1.676524 1.752350 -1.324455 17 1 0 -1.064331 2.057434 0.308943 18 1 0 -2.802247 1.954146 0.017695 19 8 0 -1.869775 -0.204198 1.409625 20 1 0 -2.667034 0.202300 1.751424 21 8 0 3.194808 -0.230015 0.380113 22 8 0 3.569126 0.821729 -0.289111 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6071037 0.6437401 0.6261709 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.9650293439 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 480.9507230951 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.39D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r011-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000095 -0.000005 0.000003 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046163115 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002673 0.000008376 -0.000000404 2 6 -0.000006335 -0.000004820 0.000006369 3 1 -0.000001826 -0.000003013 0.000003334 4 1 0.000006738 -0.000005788 -0.000004951 5 6 0.000016089 0.000021177 -0.000060572 6 6 -0.000009997 0.000005519 0.000008220 7 1 0.000000845 -0.000003339 0.000004426 8 1 0.000003264 0.000004381 -0.000001025 9 6 0.000024409 -0.000002012 0.000003370 10 1 -0.000001925 -0.000000486 -0.000007876 11 1 -0.000004715 -0.000001672 0.000000905 12 6 -0.000040793 -0.000012786 -0.000022329 13 1 0.000007501 0.000003614 -0.000001077 14 1 0.000006832 0.000003005 0.000011937 15 6 0.000004927 -0.000010981 0.000016883 16 1 -0.000002900 0.000001230 0.000004284 17 1 -0.000009580 0.000000925 -0.000008639 18 1 0.000002690 0.000003580 -0.000004232 19 8 -0.000039864 -0.000019506 0.000038548 20 1 0.000026668 0.000008479 0.000001700 21 8 0.000036568 0.000057289 -0.000017264 22 8 -0.000021269 -0.000053170 0.000028391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060572 RMS 0.000018320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063471 RMS 0.000009025 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.52D-07 DEPred=-1.19D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.57D-03 DXMaxT set to 3.52D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00220 0.00278 0.00294 0.00348 0.00418 Eigenvalues --- 0.00535 0.00895 0.03483 0.03785 0.04427 Eigenvalues --- 0.04784 0.04912 0.04921 0.05416 0.05495 Eigenvalues --- 0.05515 0.05563 0.05580 0.06557 0.06992 Eigenvalues --- 0.08055 0.08711 0.11721 0.12005 0.12411 Eigenvalues --- 0.13974 0.15883 0.15975 0.16000 0.16000 Eigenvalues --- 0.16034 0.16096 0.16364 0.16591 0.17012 Eigenvalues --- 0.21668 0.22558 0.23781 0.26484 0.28713 Eigenvalues --- 0.28836 0.29831 0.30186 0.31766 0.33947 Eigenvalues --- 0.33965 0.34027 0.34127 0.34173 0.34210 Eigenvalues --- 0.34259 0.34316 0.34341 0.34401 0.34618 Eigenvalues --- 0.35108 0.37565 0.39579 0.54039 0.64930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.82771516D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39530 -0.36672 -0.03187 0.00048 0.00282 Iteration 1 RMS(Cart)= 0.00048155 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05929 -0.00001 -0.00003 -0.00001 -0.00004 2.05925 R2 2.06109 0.00000 -0.00002 0.00000 -0.00002 2.06107 R3 2.06350 -0.00001 -0.00003 -0.00002 -0.00004 2.06345 R4 2.88543 0.00000 0.00000 -0.00001 -0.00001 2.88543 R5 2.89232 0.00000 -0.00002 0.00003 0.00001 2.89233 R6 2.88552 -0.00001 -0.00003 -0.00001 -0.00004 2.88548 R7 2.69887 0.00004 -0.00001 0.00009 0.00008 2.69895 R8 2.06532 0.00000 -0.00003 0.00000 -0.00003 2.06529 R9 2.06625 0.00000 -0.00003 0.00000 -0.00003 2.06622 R10 2.88095 0.00000 -0.00002 0.00001 -0.00001 2.88093 R11 2.05989 -0.00001 -0.00004 -0.00001 -0.00005 2.05984 R12 2.06039 0.00000 -0.00005 0.00001 -0.00004 2.06035 R13 2.86011 -0.00001 -0.00002 -0.00001 -0.00003 2.86008 R14 2.05922 0.00000 -0.00002 0.00000 -0.00002 2.05920 R15 2.06045 -0.00001 -0.00004 0.00000 -0.00004 2.06041 R16 2.73189 0.00002 -0.00002 0.00001 -0.00001 2.73189 R17 2.06114 0.00000 -0.00003 0.00000 -0.00003 2.06110 R18 2.05707 -0.00001 -0.00002 -0.00002 -0.00004 2.05703 R19 2.06370 0.00000 -0.00003 0.00001 -0.00002 2.06369 R20 1.81028 -0.00002 -0.00003 -0.00001 -0.00005 1.81024 R21 2.45965 -0.00006 0.00010 -0.00010 0.00001 2.45966 A1 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A2 1.89033 0.00000 -0.00002 -0.00001 -0.00002 1.89031 A3 1.92552 -0.00001 -0.00001 -0.00005 -0.00006 1.92546 A4 1.88204 0.00000 0.00002 0.00002 0.00004 1.88208 A5 1.93883 0.00000 0.00001 0.00002 0.00003 1.93886 A6 1.92786 0.00001 0.00000 0.00003 0.00002 1.92789 A7 1.91122 0.00000 0.00000 -0.00002 -0.00002 1.91120 A8 1.92526 0.00000 0.00002 0.00000 0.00002 1.92528 A9 1.91219 0.00000 0.00000 -0.00010 -0.00009 1.91209 A10 1.95622 0.00000 -0.00004 0.00008 0.00004 1.95626 A11 1.83887 0.00000 -0.00001 0.00003 0.00003 1.83889 A12 1.91804 0.00000 0.00002 0.00000 0.00002 1.91806 A13 1.89234 0.00000 -0.00001 0.00001 0.00000 1.89234 A14 1.86849 0.00000 -0.00002 0.00001 0.00000 1.86849 A15 2.00392 0.00001 0.00000 0.00006 0.00007 2.00399 A16 1.86567 0.00000 0.00001 -0.00004 -0.00003 1.86565 A17 1.91648 0.00000 0.00000 -0.00002 -0.00003 1.91646 A18 1.91155 -0.00001 0.00001 -0.00003 -0.00002 1.91153 A19 1.91594 0.00000 -0.00001 -0.00004 -0.00004 1.91590 A20 1.93317 0.00000 -0.00001 -0.00001 -0.00002 1.93316 A21 1.93200 0.00000 -0.00001 -0.00003 -0.00004 1.93196 A22 1.88410 0.00000 0.00005 0.00000 0.00005 1.88415 A23 1.91151 0.00000 0.00001 0.00002 0.00003 1.91154 A24 1.88622 0.00000 -0.00004 0.00006 0.00002 1.88624 A25 1.95177 0.00001 -0.00007 0.00007 0.00000 1.95177 A26 1.95682 0.00001 -0.00002 0.00005 0.00002 1.95684 A27 1.94477 -0.00001 0.00013 -0.00003 0.00010 1.94487 A28 1.91490 0.00000 -0.00003 0.00001 -0.00003 1.91487 A29 1.81587 0.00000 0.00000 -0.00007 -0.00007 1.81579 A30 1.87308 0.00000 0.00000 -0.00003 -0.00003 1.87305 A31 1.93745 0.00000 -0.00003 -0.00001 -0.00004 1.93741 A32 1.93616 0.00001 0.00004 0.00005 0.00009 1.93625 A33 1.92392 0.00000 -0.00003 0.00005 0.00001 1.92393 A34 1.89714 0.00000 0.00000 -0.00002 -0.00002 1.89712 A35 1.88096 0.00000 0.00000 -0.00005 -0.00005 1.88091 A36 1.88654 -0.00001 0.00002 -0.00001 0.00001 1.88655 A37 1.89760 0.00001 -0.00001 0.00007 0.00006 1.89766 A38 1.94778 -0.00001 0.00001 -0.00008 -0.00007 1.94771 D1 0.99465 0.00000 0.00004 -0.00003 0.00001 0.99466 D2 -3.12773 0.00000 0.00000 0.00006 0.00006 -3.12767 D3 -1.01407 0.00000 0.00005 -0.00001 0.00004 -1.01403 D4 -1.11141 0.00000 0.00004 -0.00001 0.00004 -1.11137 D5 1.04940 0.00000 0.00000 0.00008 0.00009 1.04949 D6 -3.12013 0.00000 0.00005 0.00002 0.00007 -3.12006 D7 3.08410 0.00000 0.00001 -0.00006 -0.00005 3.08405 D8 -1.03828 0.00000 -0.00003 0.00003 0.00000 -1.03828 D9 1.07538 0.00000 0.00001 -0.00003 -0.00002 1.07536 D10 0.97924 0.00000 -0.00012 -0.00034 -0.00045 0.97879 D11 -1.02788 0.00000 -0.00012 -0.00030 -0.00042 -1.02831 D12 3.12943 0.00000 -0.00012 -0.00032 -0.00044 3.12898 D13 -1.16327 0.00000 -0.00012 -0.00038 -0.00050 -1.16377 D14 3.11279 0.00000 -0.00012 -0.00035 -0.00047 3.11232 D15 0.98691 0.00000 -0.00012 -0.00036 -0.00049 0.98643 D16 3.03439 0.00000 -0.00012 -0.00045 -0.00056 3.03383 D17 1.02726 0.00000 -0.00012 -0.00041 -0.00053 1.02673 D18 -1.09861 0.00000 -0.00012 -0.00043 -0.00055 -1.09916 D19 -1.13106 0.00000 0.00010 -0.00003 0.00007 -1.13098 D20 3.04082 0.00000 0.00009 -0.00002 0.00007 3.04089 D21 0.95181 0.00000 0.00006 -0.00007 -0.00001 0.95180 D22 1.00348 0.00000 0.00009 0.00000 0.00009 1.00358 D23 -1.10783 0.00000 0.00008 0.00001 0.00009 -1.10774 D24 3.08635 0.00000 0.00005 -0.00004 0.00001 3.08636 D25 3.04197 0.00000 0.00007 0.00009 0.00016 3.04213 D26 0.93065 0.00000 0.00006 0.00010 0.00016 0.93081 D27 -1.15835 0.00000 0.00003 0.00005 0.00008 -1.15827 D28 -1.11966 -0.00001 -0.00110 -0.00154 -0.00265 -1.12231 D29 3.10903 -0.00001 -0.00111 -0.00148 -0.00259 3.10644 D30 0.99835 -0.00001 -0.00106 -0.00160 -0.00266 0.99569 D31 0.87457 0.00000 -0.00013 -0.00004 -0.00017 0.87440 D32 -1.20439 0.00000 -0.00019 -0.00001 -0.00020 -1.20459 D33 2.98685 0.00000 -0.00013 -0.00006 -0.00018 2.98667 D34 3.01178 0.00000 -0.00014 0.00000 -0.00014 3.01164 D35 0.93282 0.00000 -0.00019 0.00003 -0.00017 0.93265 D36 -1.15912 0.00000 -0.00014 -0.00002 -0.00016 -1.15927 D37 -1.22774 0.00000 -0.00012 -0.00008 -0.00020 -1.22794 D38 2.97649 0.00000 -0.00018 -0.00005 -0.00022 2.97626 D39 0.88455 0.00000 -0.00012 -0.00010 -0.00021 0.88433 D40 -1.13820 0.00000 -0.00025 -0.00005 -0.00029 -1.13849 D41 1.02103 0.00000 -0.00036 0.00005 -0.00031 1.02072 D42 3.12086 0.00000 -0.00029 0.00002 -0.00027 3.12060 D43 0.97671 0.00000 -0.00025 -0.00010 -0.00035 0.97636 D44 3.13594 0.00000 -0.00037 0.00000 -0.00037 3.13557 D45 -1.04741 0.00000 -0.00029 -0.00003 -0.00032 -1.04774 D46 3.02512 0.00000 -0.00021 -0.00005 -0.00026 3.02486 D47 -1.09884 0.00000 -0.00032 0.00005 -0.00028 -1.09911 D48 1.00100 0.00000 -0.00025 0.00001 -0.00024 1.00076 D49 -1.30206 0.00000 0.00045 0.00006 0.00051 -1.30155 D50 2.87528 0.00000 0.00047 0.00003 0.00050 2.87578 D51 0.84638 0.00000 0.00050 0.00007 0.00058 0.84696 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002386 0.001800 NO RMS Displacement 0.000482 0.001200 YES Predicted change in Energy=-5.394680D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.953959 -1.737046 -0.466674 2 6 0 -2.974905 -0.668619 -0.679964 3 1 0 -2.937445 -0.526187 -1.760644 4 1 0 -3.924807 -0.266031 -0.322297 5 6 0 -1.805470 0.032341 0.007425 6 6 0 -0.489692 -0.603466 -0.447628 7 1 0 -0.440599 -0.552752 -1.538250 8 1 0 -0.536128 -1.662731 -0.180572 9 6 0 0.764290 0.019478 0.155403 10 1 0 0.657555 0.088800 1.237968 11 1 0 0.920214 1.026579 -0.232113 12 6 0 1.986701 -0.807325 -0.180400 13 1 0 1.947461 -1.794091 0.280205 14 1 0 2.130549 -0.909142 -1.256383 15 6 0 -1.846293 1.532298 -0.275379 16 1 0 -1.697109 1.734237 -1.336777 17 1 0 -1.078093 2.055958 0.290798 18 1 0 -2.817002 1.943955 0.008957 19 8 0 -1.870329 -0.198784 1.415330 20 1 0 -2.666160 0.209907 1.757770 21 8 0 3.189640 -0.215467 0.360482 22 8 0 3.556412 0.831445 -0.320405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089710 0.000000 3 H 1.772233 1.090669 0.000000 4 H 1.768411 1.091932 1.763918 0.000000 5 C 2.162066 1.526901 2.172415 2.165487 0.000000 6 C 2.712560 2.496901 2.778754 3.453924 1.530555 7 H 2.977887 2.678207 2.506872 3.701413 2.143436 8 H 2.435834 2.680539 3.091065 3.667970 2.125992 9 C 4.159054 3.892672 4.203787 4.722006 2.574049 10 H 4.391191 4.176951 4.721642 4.853698 2.753891 11 H 4.764647 4.271560 4.430465 5.015298 2.911227 12 C 5.035520 4.988621 5.179133 5.937934 3.888557 13 H 4.958327 5.139874 5.443799 6.097665 4.182673 14 H 5.211650 5.143518 5.107396 6.160637 4.239794 15 C 3.457185 2.506290 2.762966 2.748892 1.526929 16 H 3.792962 2.799622 2.612970 3.161152 2.171421 17 H 4.298780 3.458842 3.785904 3.724419 2.168963 18 H 3.714129 2.706490 3.040986 2.494194 2.162745 19 O 2.661286 2.414765 3.366413 2.691607 1.428223 20 H 2.970119 2.609536 3.604811 2.477376 1.958577 21 O 6.383040 6.268134 6.491294 7.147315 5.013700 22 O 7.000248 6.711004 6.788787 7.561289 5.431005 6 7 8 9 10 6 C 0.000000 7 H 1.092904 0.000000 8 H 1.093397 1.756266 0.000000 9 C 1.524525 2.155844 2.152624 0.000000 10 H 2.153286 3.053673 2.550489 1.090020 0.000000 11 H 2.165948 2.460100 3.058754 1.090291 1.763394 12 C 2.499098 2.792911 2.663904 1.513491 2.140428 13 H 2.808388 3.248158 2.529384 2.168986 2.475165 14 H 2.759200 2.610989 2.972614 2.173049 3.063884 15 C 2.536045 2.813939 3.454523 3.047842 3.262386 16 H 2.777283 2.617198 3.771483 3.350446 3.857618 17 H 2.822060 3.249181 3.787421 2.749538 2.789143 18 H 3.480546 3.778186 4.271592 4.068257 4.126090 19 O 2.353835 3.300463 2.543646 2.928527 2.550365 20 H 3.203493 4.049508 3.435255 3.791019 3.366295 21 O 3.786961 4.110667 4.033443 2.445318 2.697038 22 O 4.294893 4.401731 4.794720 2.946460 3.373931 11 12 13 14 15 11 H 0.000000 12 C 2.122091 0.000000 13 H 3.045305 1.089680 0.000000 14 H 2.502210 1.090321 1.782627 0.000000 15 C 2.812683 4.491625 5.076032 4.768467 0.000000 16 H 2.927703 4.622467 5.324154 4.652407 1.090689 17 H 2.307876 4.220590 4.896628 4.634757 1.088534 18 H 3.855708 5.539040 6.061903 5.849745 1.092055 19 O 3.464494 4.218217 4.290575 4.863094 2.419859 20 H 4.181945 5.142020 5.242586 5.774583 2.560194 21 O 2.654080 1.445653 2.010350 2.053561 5.368391 22 O 2.644883 2.273578 3.137338 2.436961 5.448159 16 17 18 19 20 16 H 0.000000 17 H 1.770786 0.000000 18 H 1.763276 1.765158 0.000000 19 O 3.367591 2.641225 2.732290 0.000000 20 H 3.583136 2.842862 2.467392 0.957935 0.000000 21 O 5.528323 4.835057 6.392686 5.168778 6.035209 22 O 5.426558 4.832353 6.478160 5.789962 6.589804 21 22 21 O 0.000000 22 O 1.301596 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.949748 -1.721892 -0.491820 2 6 0 -2.965828 -0.651504 -0.695485 3 1 0 -2.922390 -0.499403 -1.774622 4 1 0 -3.916097 -0.248774 -0.338956 5 6 0 -1.797413 0.038986 0.004127 6 6 0 -0.481608 -0.597383 -0.450063 7 1 0 -0.426812 -0.536946 -1.539917 8 1 0 -0.533148 -1.658855 -0.192890 9 6 0 0.771502 0.015557 0.164913 10 1 0 0.659533 0.075431 1.247513 11 1 0 0.932955 1.025568 -0.212637 12 6 0 1.992662 -0.812545 -0.172240 13 1 0 1.947594 -1.803305 0.279166 14 1 0 2.141596 -0.905106 -1.248368 15 6 0 -1.831489 1.541584 -0.265223 16 1 0 -1.676216 1.752614 -1.323976 17 1 0 -1.064316 2.057322 0.309553 18 1 0 -2.802161 1.954125 0.017957 19 8 0 -1.870221 -0.204677 1.409528 20 1 0 -2.666322 0.203742 1.751662 21 8 0 3.194936 -0.229943 0.380050 22 8 0 3.568858 0.821784 -0.289432 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6069316 0.6437531 0.6261806 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.9665679912 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 480.9522614211 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.39D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r011-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 0.000012 -0.000002 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046163186 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001538 -0.000004502 0.000000993 2 6 -0.000001845 -0.000001492 0.000004194 3 1 -0.000001476 -0.000000535 -0.000006552 4 1 -0.000000722 0.000000015 0.000000340 5 6 0.000007422 0.000015335 -0.000033946 6 6 -0.000010845 0.000009323 0.000013170 7 1 -0.000000571 -0.000001987 -0.000006759 8 1 -0.000001737 -0.000005186 0.000001771 9 6 0.000015614 -0.000007290 -0.000003486 10 1 0.000000676 0.000003534 0.000009551 11 1 -0.000002149 0.000009696 -0.000001150 12 6 -0.000031585 -0.000027445 -0.000006443 13 1 0.000001713 -0.000004381 -0.000001163 14 1 0.000005069 0.000004222 -0.000003862 15 6 -0.000000500 -0.000016631 0.000010270 16 1 0.000000314 0.000003804 -0.000006591 17 1 0.000003506 0.000003887 0.000000850 18 1 -0.000005423 0.000004682 -0.000001449 19 8 0.000003311 -0.000018916 0.000017697 20 1 0.000000422 0.000012469 0.000002604 21 8 0.000028381 0.000073446 -0.000022593 22 8 -0.000011114 -0.000052049 0.000032554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073446 RMS 0.000015741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061882 RMS 0.000007799 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.09D-08 DEPred=-5.39D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 5.02D-03 DXMaxT set to 3.52D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00205 0.00277 0.00294 0.00309 0.00415 Eigenvalues --- 0.00487 0.00832 0.03490 0.03788 0.04409 Eigenvalues --- 0.04773 0.04907 0.04938 0.05380 0.05486 Eigenvalues --- 0.05524 0.05561 0.05583 0.06535 0.07109 Eigenvalues --- 0.08044 0.08746 0.11686 0.11991 0.12408 Eigenvalues --- 0.13994 0.15844 0.15985 0.15999 0.16003 Eigenvalues --- 0.16099 0.16118 0.16360 0.16418 0.17088 Eigenvalues --- 0.21726 0.22769 0.23917 0.27058 0.28781 Eigenvalues --- 0.28929 0.29849 0.30087 0.31841 0.33943 Eigenvalues --- 0.33968 0.34006 0.34131 0.34171 0.34213 Eigenvalues --- 0.34224 0.34315 0.34382 0.34400 0.34654 Eigenvalues --- 0.36870 0.38563 0.39235 0.53429 0.65275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.16071014D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54453 -0.53300 -0.09716 0.06904 0.01659 Iteration 1 RMS(Cart)= 0.00030740 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00000 -0.00003 0.00002 -0.00001 2.05925 R2 2.06107 0.00001 -0.00002 0.00003 0.00001 2.06107 R3 2.06345 0.00000 -0.00003 0.00001 -0.00002 2.06343 R4 2.88543 0.00001 0.00001 -0.00001 0.00001 2.88543 R5 2.89233 -0.00001 -0.00002 -0.00003 -0.00005 2.89228 R6 2.88548 -0.00001 -0.00002 -0.00004 -0.00006 2.88542 R7 2.69895 0.00002 0.00007 0.00002 0.00009 2.69904 R8 2.06529 0.00001 -0.00002 0.00003 0.00000 2.06529 R9 2.06622 0.00001 -0.00002 0.00002 0.00000 2.06622 R10 2.88093 0.00001 0.00000 0.00002 0.00001 2.88095 R11 2.05984 0.00001 -0.00003 0.00003 0.00000 2.05984 R12 2.06035 0.00001 -0.00002 0.00003 0.00000 2.06036 R13 2.86008 0.00000 -0.00002 -0.00002 -0.00004 2.86004 R14 2.05920 0.00000 -0.00002 0.00002 0.00000 2.05920 R15 2.06041 0.00000 -0.00003 0.00002 -0.00001 2.06040 R16 2.73189 0.00003 0.00002 0.00008 0.00010 2.73199 R17 2.06110 0.00001 -0.00002 0.00003 0.00000 2.06111 R18 2.05703 0.00000 -0.00003 0.00003 0.00000 2.05703 R19 2.06369 0.00001 -0.00002 0.00003 0.00001 2.06369 R20 1.81024 0.00001 -0.00004 0.00003 -0.00001 1.81022 R21 2.45966 -0.00006 -0.00005 -0.00002 -0.00007 2.45959 A1 1.89792 0.00000 -0.00001 0.00001 0.00000 1.89791 A2 1.89031 0.00000 -0.00001 0.00000 -0.00001 1.89030 A3 1.92546 0.00000 -0.00004 -0.00001 -0.00005 1.92541 A4 1.88208 0.00000 0.00001 0.00002 0.00003 1.88211 A5 1.93886 0.00000 0.00003 0.00000 0.00003 1.93889 A6 1.92789 0.00000 0.00003 -0.00003 0.00000 1.92789 A7 1.91120 0.00000 -0.00002 0.00003 0.00001 1.91121 A8 1.92528 0.00000 0.00005 0.00001 0.00006 1.92534 A9 1.91209 0.00000 -0.00004 -0.00001 -0.00005 1.91204 A10 1.95626 0.00000 0.00002 0.00002 0.00004 1.95630 A11 1.83889 0.00000 -0.00002 -0.00004 -0.00006 1.83883 A12 1.91806 0.00000 0.00000 -0.00001 0.00000 1.91806 A13 1.89234 0.00000 0.00000 0.00000 0.00000 1.89234 A14 1.86849 0.00000 -0.00001 -0.00002 -0.00002 1.86847 A15 2.00399 0.00000 0.00005 -0.00003 0.00002 2.00401 A16 1.86565 0.00000 -0.00002 0.00000 -0.00002 1.86563 A17 1.91646 0.00000 -0.00001 0.00003 0.00002 1.91648 A18 1.91153 0.00000 -0.00002 0.00001 -0.00001 1.91153 A19 1.91590 0.00000 -0.00003 0.00000 -0.00002 1.91587 A20 1.93316 0.00000 -0.00002 0.00001 -0.00001 1.93315 A21 1.93196 0.00000 0.00000 0.00000 0.00001 1.93196 A22 1.88415 0.00000 0.00001 -0.00001 0.00000 1.88415 A23 1.91154 0.00000 0.00001 -0.00001 0.00000 1.91154 A24 1.88624 0.00000 0.00002 0.00000 0.00002 1.88627 A25 1.95177 0.00001 0.00002 0.00001 0.00003 1.95180 A26 1.95684 0.00001 0.00003 0.00001 0.00004 1.95688 A27 1.94487 -0.00002 0.00003 -0.00008 -0.00005 1.94482 A28 1.91487 0.00000 -0.00001 0.00002 0.00002 1.91489 A29 1.81579 0.00001 -0.00004 0.00006 0.00002 1.81582 A30 1.87305 0.00000 -0.00004 -0.00002 -0.00006 1.87300 A31 1.93741 0.00000 -0.00001 0.00000 -0.00001 1.93740 A32 1.93625 0.00000 0.00006 -0.00001 0.00005 1.93630 A33 1.92393 0.00000 0.00001 0.00001 0.00002 1.92395 A34 1.89712 0.00000 -0.00002 -0.00001 -0.00003 1.89709 A35 1.88091 0.00000 -0.00004 -0.00001 -0.00005 1.88086 A36 1.88655 0.00000 -0.00001 0.00002 0.00001 1.88657 A37 1.89766 0.00000 0.00005 -0.00007 -0.00002 1.89764 A38 1.94771 0.00001 -0.00004 0.00010 0.00006 1.94777 D1 0.99466 0.00000 -0.00009 -0.00001 -0.00010 0.99455 D2 -3.12767 0.00000 -0.00005 0.00004 -0.00001 -3.12767 D3 -1.01403 0.00000 -0.00003 0.00003 -0.00001 -1.01403 D4 -1.11137 0.00000 -0.00007 -0.00002 -0.00009 -1.11146 D5 1.04949 0.00000 -0.00002 0.00003 0.00001 1.04950 D6 -3.12006 0.00000 -0.00001 0.00002 0.00001 -3.12005 D7 3.08405 0.00000 -0.00011 -0.00003 -0.00015 3.08390 D8 -1.03828 0.00000 -0.00007 0.00002 -0.00005 -1.03833 D9 1.07536 0.00000 -0.00006 0.00001 -0.00005 1.07531 D10 0.97879 0.00000 -0.00011 0.00004 -0.00007 0.97872 D11 -1.02831 0.00000 -0.00008 0.00004 -0.00004 -1.02835 D12 3.12898 0.00000 -0.00009 0.00006 -0.00003 3.12895 D13 -1.16377 0.00000 -0.00017 -0.00001 -0.00018 -1.16395 D14 3.11232 0.00000 -0.00015 0.00000 -0.00015 3.11217 D15 0.98643 0.00000 -0.00015 0.00001 -0.00014 0.98629 D16 3.03383 0.00000 -0.00017 0.00001 -0.00016 3.03367 D17 1.02673 0.00000 -0.00015 0.00002 -0.00013 1.02660 D18 -1.09916 0.00000 -0.00015 0.00003 -0.00012 -1.09928 D19 -1.13098 0.00000 0.00006 -0.00006 0.00000 -1.13098 D20 3.04089 0.00000 0.00005 -0.00005 0.00000 3.04089 D21 0.95180 0.00000 0.00001 -0.00007 -0.00006 0.95174 D22 1.00358 0.00000 0.00009 -0.00001 0.00008 1.00366 D23 -1.10774 0.00000 0.00007 0.00001 0.00008 -1.10766 D24 3.08636 0.00000 0.00004 -0.00002 0.00002 3.08638 D25 3.04213 0.00000 0.00007 -0.00005 0.00002 3.04215 D26 0.93081 0.00000 0.00006 -0.00003 0.00003 0.93084 D27 -1.15827 0.00000 0.00002 -0.00006 -0.00004 -1.15831 D28 -1.12231 -0.00001 -0.00124 -0.00085 -0.00209 -1.12440 D29 3.10644 0.00000 -0.00119 -0.00085 -0.00204 3.10440 D30 0.99569 -0.00001 -0.00120 -0.00085 -0.00205 0.99364 D31 0.87440 0.00000 -0.00002 0.00008 0.00006 0.87445 D32 -1.20459 0.00000 -0.00001 0.00009 0.00008 -1.20451 D33 2.98667 0.00000 -0.00003 0.00007 0.00005 2.98672 D34 3.01164 0.00000 0.00000 0.00008 0.00009 3.01173 D35 0.93265 0.00000 0.00002 0.00009 0.00011 0.93276 D36 -1.15927 0.00000 0.00000 0.00008 0.00008 -1.15920 D37 -1.22794 0.00000 -0.00004 0.00011 0.00008 -1.22786 D38 2.97626 0.00000 -0.00002 0.00012 0.00010 2.97636 D39 0.88433 0.00000 -0.00004 0.00011 0.00007 0.88440 D40 -1.13849 0.00000 -0.00007 0.00015 0.00008 -1.13841 D41 1.02072 0.00000 -0.00004 0.00019 0.00015 1.02087 D42 3.12060 0.00000 -0.00004 0.00011 0.00007 3.12067 D43 0.97636 0.00000 -0.00009 0.00015 0.00006 0.97642 D44 3.13557 0.00001 -0.00006 0.00019 0.00013 3.13570 D45 -1.04774 0.00000 -0.00007 0.00012 0.00005 -1.04769 D46 3.02486 0.00000 -0.00006 0.00013 0.00007 3.02493 D47 -1.09911 0.00000 -0.00003 0.00017 0.00014 -1.09897 D48 1.00076 0.00000 -0.00003 0.00010 0.00006 1.00083 D49 -1.30155 0.00000 0.00006 -0.00023 -0.00017 -1.30172 D50 2.87578 0.00000 0.00005 -0.00023 -0.00019 2.87559 D51 0.84696 0.00000 0.00009 -0.00028 -0.00019 0.84677 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002390 0.001800 NO RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-2.601524D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.953882 -1.737147 -0.466892 2 6 0 -2.974931 -0.668711 -0.680110 3 1 0 -2.937510 -0.526208 -1.760786 4 1 0 -3.924844 -0.266242 -0.322371 5 6 0 -1.805523 0.032248 0.007335 6 6 0 -0.489741 -0.603526 -0.447660 7 1 0 -0.440633 -0.552861 -1.538285 8 1 0 -0.536182 -1.662782 -0.180572 9 6 0 0.764231 0.019435 0.155391 10 1 0 0.657476 0.088706 1.237959 11 1 0 0.920108 1.026564 -0.232080 12 6 0 1.986651 -0.807311 -0.180428 13 1 0 1.947427 -1.794128 0.280069 14 1 0 2.130623 -0.908989 -1.256401 15 6 0 -1.846347 1.532206 -0.275280 16 1 0 -1.697156 1.734264 -1.336657 17 1 0 -1.078166 2.055847 0.290938 18 1 0 -2.817078 1.943836 0.009040 19 8 0 -1.870422 -0.199053 1.415258 20 1 0 -2.665321 0.211172 1.758008 21 8 0 3.189565 -0.215406 0.360602 22 8 0 3.556487 0.831443 -0.320229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089707 0.000000 3 H 1.772231 1.090673 0.000000 4 H 1.768393 1.091921 1.763930 0.000000 5 C 2.162031 1.526905 2.172445 2.165484 0.000000 6 C 2.712463 2.496888 2.778821 3.453894 1.530527 7 H 2.977724 2.678163 2.506913 3.701395 2.143414 8 H 2.435731 2.680525 3.091157 3.667896 2.125950 9 C 4.158988 3.892678 4.203849 4.722001 2.574048 10 H 4.391146 4.176967 4.721707 4.853687 2.753904 11 H 4.764560 4.271536 4.430492 5.015283 2.911194 12 C 5.035427 4.988606 5.179180 5.937901 3.888534 13 H 4.958229 5.139856 5.443833 6.097617 4.182663 14 H 5.211656 5.143591 5.107533 6.160699 4.239835 15 C 3.457169 2.506317 2.763047 2.748961 1.526896 16 H 3.792960 2.799652 2.613063 3.161233 2.171386 17 H 4.298770 3.458883 3.785993 3.724490 2.168971 18 H 3.714143 2.706518 3.041036 2.494278 2.162733 19 O 2.661222 2.414764 3.366446 2.691564 1.428271 20 H 2.971429 2.610453 3.605513 2.478366 1.958601 21 O 6.382976 6.268140 6.491373 7.147297 5.013685 22 O 7.000291 6.711140 6.788992 7.561430 5.431129 6 7 8 9 10 6 C 0.000000 7 H 1.092906 0.000000 8 H 1.093397 1.756258 0.000000 9 C 1.524532 2.155866 2.152626 0.000000 10 H 2.153278 3.053684 2.550443 1.090023 0.000000 11 H 2.165950 2.460157 3.058760 1.090293 1.763397 12 C 2.499091 2.792889 2.663928 1.513470 2.140414 13 H 2.808365 3.248075 2.529378 2.168988 2.475195 14 H 2.759289 2.611061 2.972786 2.173052 3.063885 15 C 2.536029 2.814022 3.454483 3.047798 3.262317 16 H 2.777306 2.617336 3.771514 3.350414 3.857564 17 H 2.822062 3.249287 3.787384 2.749505 2.789076 18 H 3.480534 3.778254 4.271549 4.068232 4.126048 19 O 2.353792 3.300438 2.543496 2.928549 2.550393 20 H 3.203412 4.049510 3.435554 3.790379 3.365476 21 O 3.786980 4.110716 4.033479 2.445303 2.696983 22 O 4.295036 4.401923 4.794851 2.946568 3.374000 11 12 13 14 15 11 H 0.000000 12 C 2.122093 0.000000 13 H 3.045322 1.089681 0.000000 14 H 2.502188 1.090315 1.782631 0.000000 15 C 2.812617 4.491570 5.075986 4.768471 0.000000 16 H 2.927627 4.622435 5.324129 4.652432 1.090690 17 H 2.307828 4.220540 4.896595 4.634743 1.088534 18 H 3.855656 5.538999 6.061876 5.849760 1.092060 19 O 3.464522 4.218198 4.290558 4.863140 2.419867 20 H 4.180983 5.141564 5.242421 5.774296 2.559318 21 O 2.654090 1.445707 2.010412 2.053562 5.368324 22 O 2.645059 2.273641 3.137364 2.436926 5.448275 16 17 18 19 20 16 H 0.000000 17 H 1.770771 0.000000 18 H 1.763248 1.765171 0.000000 19 O 3.367606 2.641276 2.732321 0.000000 20 H 3.582471 2.841511 2.466585 0.957929 0.000000 21 O 5.528286 4.834974 6.392627 5.168755 6.034435 22 O 5.426691 4.832463 6.478284 5.790093 6.588983 21 22 21 O 0.000000 22 O 1.301559 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.949698 -1.722013 -0.491467 2 6 0 -2.965863 -0.651673 -0.695360 3 1 0 -2.922495 -0.499804 -1.774537 4 1 0 -3.916122 -0.248940 -0.338842 5 6 0 -1.797436 0.038982 0.004078 6 6 0 -0.481657 -0.597511 -0.449919 7 1 0 -0.426880 -0.537430 -1.539796 8 1 0 -0.533219 -1.658902 -0.192416 9 6 0 0.771479 0.015587 0.164864 10 1 0 0.659524 0.075716 1.247454 11 1 0 0.932895 1.025517 -0.212928 12 6 0 1.992616 -0.812581 -0.172113 13 1 0 1.947556 -1.803264 0.279464 14 1 0 2.141637 -0.905308 -1.248208 15 6 0 -1.831486 1.541506 -0.265503 16 1 0 -1.676236 1.752355 -1.324297 17 1 0 -1.064302 2.057368 0.309145 18 1 0 -2.802161 1.954121 0.017577 19 8 0 -1.870244 -0.204462 1.409564 20 1 0 -2.665390 0.205600 1.751938 21 8 0 3.194896 -0.229807 0.380123 22 8 0 3.568971 0.821660 -0.289609 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6069321 0.6437460 0.6261760 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.9661614484 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 480.9518548283 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.39D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r011-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000115 -0.000004 0.000004 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046163226 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000357 -0.000005568 0.000001000 2 6 0.000000724 0.000001168 0.000001501 3 1 0.000000356 0.000000692 -0.000005157 4 1 -0.000003222 0.000002044 0.000002179 5 6 0.000004621 0.000003059 0.000001862 6 6 0.000000534 0.000004093 0.000003134 7 1 0.000001259 -0.000001707 -0.000006139 8 1 -0.000000263 -0.000005698 0.000001420 9 6 0.000002062 -0.000005221 -0.000004029 10 1 0.000001045 0.000003437 0.000007581 11 1 0.000000247 0.000008089 -0.000001570 12 6 -0.000004975 -0.000011189 -0.000004150 13 1 0.000003783 -0.000001756 0.000000474 14 1 0.000001955 0.000002658 -0.000007702 15 6 -0.000005464 -0.000005139 -0.000000509 16 1 0.000000935 0.000002704 -0.000005522 17 1 0.000004660 0.000002223 0.000002789 18 1 -0.000004922 0.000003626 -0.000000439 19 8 0.000006367 -0.000008004 -0.000001822 20 1 -0.000009114 0.000007754 0.000005485 21 8 0.000011080 0.000034176 -0.000004254 22 8 -0.000011309 -0.000031440 0.000013869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034176 RMS 0.000007515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035580 RMS 0.000004757 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.03D-08 DEPred=-2.60D-08 R= 1.55D+00 Trust test= 1.55D+00 RLast= 3.64D-03 DXMaxT set to 3.52D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00196 0.00282 0.00287 0.00303 0.00419 Eigenvalues --- 0.00448 0.00743 0.03494 0.03785 0.04380 Eigenvalues --- 0.04768 0.04861 0.04934 0.05361 0.05484 Eigenvalues --- 0.05525 0.05566 0.05588 0.06549 0.07180 Eigenvalues --- 0.08065 0.08771 0.11716 0.11976 0.12415 Eigenvalues --- 0.14014 0.15884 0.15983 0.15999 0.16020 Eigenvalues --- 0.16052 0.16143 0.16372 0.16560 0.17116 Eigenvalues --- 0.21300 0.22585 0.24117 0.27116 0.28806 Eigenvalues --- 0.29170 0.29850 0.30621 0.31987 0.33940 Eigenvalues --- 0.33965 0.34026 0.34140 0.34174 0.34207 Eigenvalues --- 0.34243 0.34320 0.34384 0.34395 0.34667 Eigenvalues --- 0.37244 0.38668 0.40172 0.52899 0.59418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.11114849D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.37892 -0.25411 -0.37278 0.23179 0.01618 Iteration 1 RMS(Cart)= 0.00016176 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00001 0.00001 0.00000 0.00001 2.05926 R2 2.06107 0.00001 0.00001 0.00000 0.00002 2.06109 R3 2.06343 0.00000 0.00000 0.00001 0.00001 2.06344 R4 2.88543 0.00000 0.00000 0.00001 0.00001 2.88544 R5 2.89228 0.00001 0.00000 0.00001 0.00001 2.89229 R6 2.88542 0.00000 -0.00002 0.00001 -0.00001 2.88541 R7 2.69904 0.00000 0.00005 -0.00002 0.00004 2.69908 R8 2.06529 0.00001 0.00002 0.00000 0.00002 2.06531 R9 2.06622 0.00001 0.00001 0.00000 0.00001 2.06623 R10 2.88095 0.00000 0.00002 0.00000 0.00001 2.88096 R11 2.05984 0.00001 0.00002 0.00000 0.00002 2.05987 R12 2.06036 0.00001 0.00002 0.00000 0.00002 2.06038 R13 2.86004 0.00000 -0.00001 0.00001 0.00000 2.86005 R14 2.05920 0.00000 0.00001 -0.00001 0.00000 2.05920 R15 2.06040 0.00001 0.00001 0.00000 0.00001 2.06041 R16 2.73199 0.00000 0.00005 0.00000 0.00006 2.73205 R17 2.06111 0.00001 0.00002 0.00000 0.00002 2.06112 R18 2.05703 0.00001 0.00001 0.00001 0.00002 2.05705 R19 2.06369 0.00001 0.00002 0.00000 0.00002 2.06371 R20 1.81022 0.00001 0.00001 0.00001 0.00002 1.81024 R21 2.45959 -0.00004 -0.00009 0.00001 -0.00008 2.45951 A1 1.89791 0.00000 0.00000 0.00000 0.00000 1.89791 A2 1.89030 0.00000 0.00001 -0.00001 0.00000 1.89029 A3 1.92541 0.00000 -0.00002 0.00002 0.00000 1.92541 A4 1.88211 0.00000 0.00000 0.00001 0.00001 1.88212 A5 1.93889 0.00000 0.00001 0.00000 0.00001 1.93889 A6 1.92789 0.00000 0.00001 -0.00002 -0.00001 1.92788 A7 1.91121 0.00000 0.00000 0.00000 0.00000 1.91121 A8 1.92534 0.00000 0.00001 -0.00001 0.00000 1.92534 A9 1.91204 0.00000 -0.00004 0.00001 -0.00003 1.91202 A10 1.95630 0.00000 0.00005 -0.00002 0.00003 1.95633 A11 1.83883 0.00000 -0.00001 0.00001 0.00000 1.83883 A12 1.91806 0.00000 -0.00001 0.00001 0.00000 1.91806 A13 1.89234 0.00000 0.00001 0.00001 0.00001 1.89235 A14 1.86847 0.00000 0.00000 -0.00001 -0.00001 1.86846 A15 2.00401 0.00000 0.00002 0.00000 0.00002 2.00402 A16 1.86563 0.00000 -0.00002 0.00000 -0.00001 1.86562 A17 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A18 1.91153 0.00000 -0.00001 0.00000 -0.00001 1.91151 A19 1.91587 0.00000 -0.00001 0.00001 0.00000 1.91587 A20 1.93315 0.00000 0.00000 0.00000 0.00000 1.93315 A21 1.93196 0.00000 0.00000 0.00004 0.00004 1.93200 A22 1.88415 0.00000 -0.00002 -0.00001 -0.00003 1.88412 A23 1.91154 0.00000 0.00000 -0.00001 -0.00001 1.91153 A24 1.88627 0.00000 0.00003 -0.00003 0.00000 1.88627 A25 1.95180 0.00001 0.00005 -0.00001 0.00004 1.95184 A26 1.95688 0.00000 0.00003 0.00000 0.00003 1.95691 A27 1.94482 -0.00001 -0.00009 -0.00001 -0.00010 1.94472 A28 1.91489 0.00000 0.00003 0.00001 0.00004 1.91492 A29 1.81582 0.00000 0.00000 -0.00001 -0.00001 1.81581 A30 1.87300 0.00000 -0.00003 0.00001 -0.00002 1.87298 A31 1.93740 0.00000 0.00001 0.00001 0.00002 1.93742 A32 1.93630 0.00000 0.00001 -0.00001 0.00000 1.93630 A33 1.92395 0.00000 0.00003 -0.00001 0.00002 1.92396 A34 1.89709 0.00000 -0.00001 0.00000 -0.00001 1.89708 A35 1.88086 0.00000 -0.00003 0.00000 -0.00002 1.88083 A36 1.88657 0.00000 -0.00001 0.00001 0.00000 1.88657 A37 1.89764 0.00000 0.00000 -0.00001 0.00000 1.89764 A38 1.94777 -0.00001 0.00001 -0.00003 -0.00002 1.94775 D1 0.99455 0.00000 -0.00005 0.00000 -0.00005 0.99450 D2 -3.12767 0.00000 0.00002 -0.00003 -0.00002 -3.12769 D3 -1.01403 0.00000 -0.00002 -0.00002 -0.00004 -1.01407 D4 -1.11146 0.00000 -0.00004 -0.00001 -0.00005 -1.11152 D5 1.04950 0.00000 0.00003 -0.00005 -0.00002 1.04948 D6 -3.12005 0.00000 -0.00001 -0.00003 -0.00004 -3.12009 D7 3.08390 0.00000 -0.00005 -0.00001 -0.00006 3.08384 D8 -1.03833 0.00000 0.00002 -0.00004 -0.00003 -1.03835 D9 1.07531 0.00000 -0.00002 -0.00003 -0.00004 1.07527 D10 0.97872 0.00000 -0.00001 -0.00005 -0.00006 0.97866 D11 -1.02835 0.00000 0.00001 -0.00005 -0.00005 -1.02839 D12 3.12895 0.00000 0.00001 -0.00005 -0.00004 3.12892 D13 -1.16395 0.00000 -0.00006 -0.00002 -0.00008 -1.16403 D14 3.11217 0.00000 -0.00004 -0.00002 -0.00006 3.11211 D15 0.98629 0.00000 -0.00004 -0.00001 -0.00005 0.98624 D16 3.03367 0.00000 -0.00006 -0.00003 -0.00009 3.03358 D17 1.02660 0.00000 -0.00004 -0.00003 -0.00008 1.02653 D18 -1.09928 0.00000 -0.00004 -0.00003 -0.00007 -1.09934 D19 -1.13098 0.00000 -0.00007 -0.00003 -0.00009 -1.13108 D20 3.04089 0.00000 -0.00006 -0.00002 -0.00008 3.04080 D21 0.95174 0.00000 -0.00008 -0.00002 -0.00010 0.95164 D22 1.00366 0.00000 -0.00002 -0.00005 -0.00007 1.00358 D23 -1.10766 0.00000 -0.00002 -0.00004 -0.00006 -1.10772 D24 3.08638 0.00000 -0.00004 -0.00004 -0.00008 3.08630 D25 3.04215 0.00000 -0.00002 -0.00004 -0.00006 3.04209 D26 0.93084 0.00000 -0.00001 -0.00004 -0.00005 0.93079 D27 -1.15831 0.00000 -0.00003 -0.00004 -0.00007 -1.15837 D28 -1.12440 0.00000 -0.00042 -0.00015 -0.00057 -1.12497 D29 3.10440 0.00000 -0.00039 -0.00017 -0.00056 3.10384 D30 0.99364 0.00000 -0.00044 -0.00015 -0.00059 0.99304 D31 0.87445 0.00000 0.00009 -0.00001 0.00007 0.87453 D32 -1.20451 0.00000 0.00012 -0.00001 0.00011 -1.20440 D33 2.98672 0.00000 0.00008 0.00000 0.00008 2.98680 D34 3.01173 0.00000 0.00011 0.00000 0.00011 3.01183 D35 0.93276 0.00000 0.00015 0.00000 0.00014 0.93291 D36 -1.15920 0.00000 0.00010 0.00001 0.00011 -1.15908 D37 -1.22786 0.00000 0.00008 0.00000 0.00008 -1.22778 D38 2.97636 0.00000 0.00012 0.00000 0.00012 2.97648 D39 0.88440 0.00000 0.00008 0.00001 0.00009 0.88449 D40 -1.13841 0.00000 0.00015 0.00008 0.00024 -1.13817 D41 1.02087 0.00000 0.00025 0.00009 0.00035 1.02121 D42 3.12067 0.00000 0.00018 0.00010 0.00028 3.12095 D43 0.97642 0.00000 0.00014 0.00011 0.00025 0.97667 D44 3.13570 0.00000 0.00024 0.00012 0.00036 3.13606 D45 -1.04769 0.00000 0.00016 0.00013 0.00029 -1.04740 D46 3.02493 0.00000 0.00013 0.00008 0.00021 3.02514 D47 -1.09897 0.00000 0.00023 0.00008 0.00032 -1.09866 D48 1.00083 0.00000 0.00015 0.00010 0.00025 1.00108 D49 -1.30172 0.00000 -0.00029 -0.00019 -0.00049 -1.30221 D50 2.87559 0.00000 -0.00031 -0.00017 -0.00049 2.87511 D51 0.84677 0.00000 -0.00033 -0.00019 -0.00052 0.84625 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000791 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-6.789556D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5269 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5305 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5269 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4283 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0934 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5245 -DE/DX = 0.0 ! ! R11 R(9,10) 1.09 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0903 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5135 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4457 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0907 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0885 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0921 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9579 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3016 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7425 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.306 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3176 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.837 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0902 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.46 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.504 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3139 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.552 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.0878 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.3572 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.8968 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.4232 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.0552 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.8212 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8928 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.806 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.5224 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.7715 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.7612 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.6934 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.9539 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5232 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.0751 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.8298 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.1209 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.4298 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.7149 -DE/DX = 0.0 ! ! A29 A(13,12,21) 104.0385 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.3147 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.005 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.9418 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.2341 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6954 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.7651 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.0923 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.727 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.5991 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.9838 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.2025 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.0998 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -63.6821 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.1316 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -178.7657 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.6946 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.4917 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 61.611 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 56.0764 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -58.92 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 179.2759 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -66.6894 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 178.3143 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 56.5102 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 173.8164 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 58.82 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -62.9841 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.8006 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.2299 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.5307 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.5053 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.4641 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.8366 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.3024 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.333 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.3662 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -64.4232 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 177.8691 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 56.9312 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 50.1025 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -69.0133 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 171.1263 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 172.5591 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 53.4434 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -66.417 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -70.3513 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 170.5329 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 50.6725 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -65.2262 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 58.4914 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 178.801 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 55.9446 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 179.6623 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -60.0282 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 173.3159 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -62.9665 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 57.3431 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -74.5829 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 164.7594 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) 48.5163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.953882 -1.737147 -0.466892 2 6 0 -2.974931 -0.668711 -0.680110 3 1 0 -2.937510 -0.526208 -1.760786 4 1 0 -3.924844 -0.266242 -0.322371 5 6 0 -1.805523 0.032248 0.007335 6 6 0 -0.489741 -0.603526 -0.447660 7 1 0 -0.440633 -0.552861 -1.538285 8 1 0 -0.536182 -1.662782 -0.180572 9 6 0 0.764231 0.019435 0.155391 10 1 0 0.657476 0.088706 1.237959 11 1 0 0.920108 1.026564 -0.232080 12 6 0 1.986651 -0.807311 -0.180428 13 1 0 1.947427 -1.794128 0.280069 14 1 0 2.130623 -0.908989 -1.256401 15 6 0 -1.846347 1.532206 -0.275280 16 1 0 -1.697156 1.734264 -1.336657 17 1 0 -1.078166 2.055847 0.290938 18 1 0 -2.817078 1.943836 0.009040 19 8 0 -1.870422 -0.199053 1.415258 20 1 0 -2.665321 0.211172 1.758008 21 8 0 3.189565 -0.215406 0.360602 22 8 0 3.556487 0.831443 -0.320229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089707 0.000000 3 H 1.772231 1.090673 0.000000 4 H 1.768393 1.091921 1.763930 0.000000 5 C 2.162031 1.526905 2.172445 2.165484 0.000000 6 C 2.712463 2.496888 2.778821 3.453894 1.530527 7 H 2.977724 2.678163 2.506913 3.701395 2.143414 8 H 2.435731 2.680525 3.091157 3.667896 2.125950 9 C 4.158988 3.892678 4.203849 4.722001 2.574048 10 H 4.391146 4.176967 4.721707 4.853687 2.753904 11 H 4.764560 4.271536 4.430492 5.015283 2.911194 12 C 5.035427 4.988606 5.179180 5.937901 3.888534 13 H 4.958229 5.139856 5.443833 6.097617 4.182663 14 H 5.211656 5.143591 5.107533 6.160699 4.239835 15 C 3.457169 2.506317 2.763047 2.748961 1.526896 16 H 3.792960 2.799652 2.613063 3.161233 2.171386 17 H 4.298770 3.458883 3.785993 3.724490 2.168971 18 H 3.714143 2.706518 3.041036 2.494278 2.162733 19 O 2.661222 2.414764 3.366446 2.691564 1.428271 20 H 2.971429 2.610453 3.605513 2.478366 1.958601 21 O 6.382976 6.268140 6.491373 7.147297 5.013685 22 O 7.000291 6.711140 6.788992 7.561430 5.431129 6 7 8 9 10 6 C 0.000000 7 H 1.092906 0.000000 8 H 1.093397 1.756258 0.000000 9 C 1.524532 2.155866 2.152626 0.000000 10 H 2.153278 3.053684 2.550443 1.090023 0.000000 11 H 2.165950 2.460157 3.058760 1.090293 1.763397 12 C 2.499091 2.792889 2.663928 1.513470 2.140414 13 H 2.808365 3.248075 2.529378 2.168988 2.475195 14 H 2.759289 2.611061 2.972786 2.173052 3.063885 15 C 2.536029 2.814022 3.454483 3.047798 3.262317 16 H 2.777306 2.617336 3.771514 3.350414 3.857564 17 H 2.822062 3.249287 3.787384 2.749505 2.789076 18 H 3.480534 3.778254 4.271549 4.068232 4.126048 19 O 2.353792 3.300438 2.543496 2.928549 2.550393 20 H 3.203412 4.049510 3.435554 3.790379 3.365476 21 O 3.786980 4.110716 4.033479 2.445303 2.696983 22 O 4.295036 4.401923 4.794851 2.946568 3.374000 11 12 13 14 15 11 H 0.000000 12 C 2.122093 0.000000 13 H 3.045322 1.089681 0.000000 14 H 2.502188 1.090315 1.782631 0.000000 15 C 2.812617 4.491570 5.075986 4.768471 0.000000 16 H 2.927627 4.622435 5.324129 4.652432 1.090690 17 H 2.307828 4.220540 4.896595 4.634743 1.088534 18 H 3.855656 5.538999 6.061876 5.849760 1.092060 19 O 3.464522 4.218198 4.290558 4.863140 2.419867 20 H 4.180983 5.141564 5.242421 5.774296 2.559318 21 O 2.654090 1.445707 2.010412 2.053562 5.368324 22 O 2.645059 2.273641 3.137364 2.436926 5.448275 16 17 18 19 20 16 H 0.000000 17 H 1.770771 0.000000 18 H 1.763248 1.765171 0.000000 19 O 3.367606 2.641276 2.732321 0.000000 20 H 3.582471 2.841511 2.466585 0.957929 0.000000 21 O 5.528286 4.834974 6.392627 5.168755 6.034435 22 O 5.426691 4.832463 6.478284 5.790093 6.588983 21 22 21 O 0.000000 22 O 1.301559 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.949698 -1.722013 -0.491467 2 6 0 -2.965863 -0.651673 -0.695360 3 1 0 -2.922495 -0.499804 -1.774537 4 1 0 -3.916122 -0.248940 -0.338842 5 6 0 -1.797436 0.038982 0.004078 6 6 0 -0.481657 -0.597511 -0.449919 7 1 0 -0.426880 -0.537430 -1.539796 8 1 0 -0.533219 -1.658902 -0.192416 9 6 0 0.771479 0.015587 0.164864 10 1 0 0.659524 0.075716 1.247454 11 1 0 0.932895 1.025517 -0.212928 12 6 0 1.992616 -0.812581 -0.172113 13 1 0 1.947556 -1.803264 0.279464 14 1 0 2.141637 -0.905308 -1.248208 15 6 0 -1.831486 1.541506 -0.265503 16 1 0 -1.676236 1.752355 -1.324297 17 1 0 -1.064302 2.057368 0.309145 18 1 0 -2.802161 1.954121 0.017577 19 8 0 -1.870244 -0.204462 1.409564 20 1 0 -2.665390 0.205600 1.751938 21 8 0 3.194896 -0.229807 0.380123 22 8 0 3.568971 0.821660 -0.289609 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6069321 0.6437460 0.6261760 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37022 -19.31747 -19.25645 -10.35410 -10.34804 Alpha occ. eigenvalues -- -10.29277 -10.29093 -10.28193 -10.28145 -1.30435 Alpha occ. eigenvalues -- -1.13512 -0.98485 -0.91648 -0.86539 -0.80071 Alpha occ. eigenvalues -- -0.78099 -0.71294 -0.67341 -0.61158 -0.60914 Alpha occ. eigenvalues -- -0.59373 -0.58683 -0.55258 -0.54219 -0.53092 Alpha occ. eigenvalues -- -0.51101 -0.49156 -0.47960 -0.46873 -0.45757 Alpha occ. eigenvalues -- -0.44689 -0.43710 -0.42396 -0.41093 -0.36752 Alpha occ. eigenvalues -- -0.36459 -0.35825 Alpha virt. eigenvalues -- 0.02494 0.03353 0.03825 0.04019 0.05203 Alpha virt. eigenvalues -- 0.05287 0.05748 0.05900 0.06155 0.07632 Alpha virt. eigenvalues -- 0.07950 0.08247 0.08783 0.09988 0.10681 Alpha virt. eigenvalues -- 0.11169 0.11361 0.12047 0.12118 0.12364 Alpha virt. eigenvalues -- 0.12849 0.13493 0.13733 0.13814 0.14274 Alpha virt. eigenvalues -- 0.14585 0.15021 0.15335 0.15891 0.16211 Alpha virt. eigenvalues -- 0.17169 0.17637 0.18155 0.18658 0.19052 Alpha virt. eigenvalues -- 0.19908 0.20484 0.21076 0.21619 0.21968 Alpha virt. eigenvalues -- 0.22270 0.22632 0.22909 0.23556 0.23982 Alpha virt. eigenvalues -- 0.24553 0.24994 0.25189 0.25485 0.26096 Alpha virt. eigenvalues -- 0.26403 0.26825 0.27019 0.27926 0.28158 Alpha virt. eigenvalues -- 0.29179 0.29502 0.29999 0.30465 0.30926 Alpha virt. eigenvalues -- 0.31310 0.31662 0.32003 0.32799 0.33319 Alpha virt. eigenvalues -- 0.33593 0.34339 0.34807 0.35188 0.35601 Alpha virt. eigenvalues -- 0.36219 0.36612 0.37050 0.37207 0.37577 Alpha virt. eigenvalues -- 0.37868 0.38464 0.39005 0.39219 0.39694 Alpha virt. eigenvalues -- 0.39795 0.40209 0.40662 0.41385 0.41593 Alpha virt. eigenvalues -- 0.42317 0.42355 0.42801 0.43313 0.43820 Alpha virt. eigenvalues -- 0.44221 0.45049 0.45171 0.45663 0.46234 Alpha virt. eigenvalues -- 0.46455 0.46623 0.47248 0.47574 0.47991 Alpha virt. eigenvalues -- 0.48751 0.49135 0.50318 0.51007 0.51246 Alpha virt. eigenvalues -- 0.51610 0.52024 0.52660 0.53281 0.53623 Alpha virt. eigenvalues -- 0.53666 0.54478 0.55250 0.55284 0.55849 Alpha virt. eigenvalues -- 0.56570 0.57087 0.57493 0.58103 0.59044 Alpha virt. eigenvalues -- 0.59296 0.60205 0.60624 0.60851 0.61892 Alpha virt. eigenvalues -- 0.62332 0.62793 0.63693 0.64214 0.64484 Alpha virt. eigenvalues -- 0.65373 0.66112 0.67054 0.67659 0.68211 Alpha virt. eigenvalues -- 0.69111 0.69631 0.69964 0.71359 0.71786 Alpha virt. eigenvalues -- 0.72277 0.72780 0.74109 0.74308 0.74363 Alpha virt. eigenvalues -- 0.74956 0.75753 0.76337 0.76937 0.77740 Alpha virt. eigenvalues -- 0.78782 0.79140 0.79379 0.80193 0.80289 Alpha virt. eigenvalues -- 0.81158 0.81539 0.82252 0.82618 0.83586 Alpha virt. eigenvalues -- 0.84198 0.84395 0.85276 0.85532 0.86347 Alpha virt. eigenvalues -- 0.86954 0.87188 0.87989 0.88481 0.88754 Alpha virt. eigenvalues -- 0.89416 0.89881 0.90689 0.90972 0.91652 Alpha virt. eigenvalues -- 0.92284 0.92493 0.93631 0.93988 0.94415 Alpha virt. eigenvalues -- 0.95237 0.96094 0.96478 0.96788 0.97806 Alpha virt. eigenvalues -- 0.98284 0.99243 0.99580 1.00714 1.00950 Alpha virt. eigenvalues -- 1.01342 1.01983 1.03368 1.03516 1.04112 Alpha virt. eigenvalues -- 1.04691 1.05313 1.05685 1.06159 1.06641 Alpha virt. eigenvalues -- 1.06879 1.07542 1.08106 1.09053 1.09328 Alpha virt. eigenvalues -- 1.10056 1.10775 1.11573 1.12110 1.12561 Alpha virt. eigenvalues -- 1.13161 1.13634 1.14844 1.14989 1.15748 Alpha virt. eigenvalues -- 1.16409 1.17020 1.18503 1.18845 1.19753 Alpha virt. eigenvalues -- 1.20287 1.20613 1.21306 1.22527 1.22575 Alpha virt. eigenvalues -- 1.23739 1.24044 1.24298 1.24990 1.25728 Alpha virt. eigenvalues -- 1.26575 1.28520 1.28830 1.30647 1.30858 Alpha virt. eigenvalues -- 1.31056 1.31637 1.32917 1.33508 1.34345 Alpha virt. eigenvalues -- 1.35371 1.35899 1.37286 1.38344 1.38670 Alpha virt. eigenvalues -- 1.39844 1.40345 1.41186 1.41491 1.42148 Alpha virt. eigenvalues -- 1.42902 1.43621 1.44272 1.45140 1.45858 Alpha virt. eigenvalues -- 1.46045 1.47407 1.47984 1.48314 1.49073 Alpha virt. eigenvalues -- 1.50302 1.50596 1.52278 1.52860 1.53307 Alpha virt. eigenvalues -- 1.53501 1.54535 1.55898 1.56051 1.56349 Alpha virt. eigenvalues -- 1.57357 1.57480 1.58419 1.58651 1.59071 Alpha virt. eigenvalues -- 1.60009 1.60612 1.61096 1.62305 1.62703 Alpha virt. eigenvalues -- 1.63551 1.63950 1.64812 1.65139 1.65804 Alpha virt. eigenvalues -- 1.66330 1.67009 1.67315 1.67723 1.68140 Alpha virt. eigenvalues -- 1.68627 1.70046 1.70512 1.70591 1.72103 Alpha virt. eigenvalues -- 1.73185 1.73668 1.74061 1.75323 1.76429 Alpha virt. eigenvalues -- 1.76781 1.77457 1.77980 1.78859 1.79197 Alpha virt. eigenvalues -- 1.80748 1.81351 1.81853 1.83348 1.83568 Alpha virt. eigenvalues -- 1.84797 1.86262 1.86592 1.87229 1.87692 Alpha virt. eigenvalues -- 1.87928 1.88886 1.89486 1.90500 1.91585 Alpha virt. eigenvalues -- 1.92124 1.93057 1.94021 1.94539 1.96461 Alpha virt. eigenvalues -- 1.96856 1.97903 1.99531 2.00155 2.00950 Alpha virt. eigenvalues -- 2.02101 2.02470 2.03465 2.04333 2.05218 Alpha virt. eigenvalues -- 2.06019 2.07642 2.08075 2.08713 2.09227 Alpha virt. eigenvalues -- 2.10533 2.10871 2.12169 2.12495 2.13149 Alpha virt. eigenvalues -- 2.14890 2.15806 2.16785 2.17989 2.18391 Alpha virt. eigenvalues -- 2.18711 2.19763 2.20850 2.22361 2.23305 Alpha virt. eigenvalues -- 2.23444 2.24279 2.26055 2.26917 2.27330 Alpha virt. eigenvalues -- 2.28676 2.29888 2.31232 2.32638 2.33515 Alpha virt. eigenvalues -- 2.34585 2.36330 2.36540 2.37591 2.38857 Alpha virt. eigenvalues -- 2.39763 2.42186 2.42425 2.43247 2.44773 Alpha virt. eigenvalues -- 2.47235 2.48367 2.50195 2.50520 2.51409 Alpha virt. eigenvalues -- 2.52993 2.56644 2.57129 2.58335 2.60966 Alpha virt. eigenvalues -- 2.62232 2.64430 2.65965 2.69187 2.71180 Alpha virt. eigenvalues -- 2.72207 2.72602 2.73811 2.76041 2.77449 Alpha virt. eigenvalues -- 2.79119 2.82173 2.83999 2.86970 2.89507 Alpha virt. eigenvalues -- 2.90305 2.92052 2.93567 2.95144 2.98164 Alpha virt. eigenvalues -- 2.99426 3.02367 3.02540 3.04133 3.05935 Alpha virt. eigenvalues -- 3.08007 3.11156 3.12106 3.15437 3.17146 Alpha virt. eigenvalues -- 3.22043 3.24289 3.25017 3.26916 3.28743 Alpha virt. eigenvalues -- 3.29267 3.31342 3.32580 3.33855 3.35036 Alpha virt. eigenvalues -- 3.35754 3.36742 3.38956 3.40101 3.41376 Alpha virt. eigenvalues -- 3.43081 3.43337 3.45076 3.46600 3.48632 Alpha virt. eigenvalues -- 3.49037 3.50177 3.51757 3.53046 3.53487 Alpha virt. eigenvalues -- 3.54294 3.54732 3.56256 3.56620 3.57525 Alpha virt. eigenvalues -- 3.57909 3.60155 3.61145 3.62609 3.63175 Alpha virt. eigenvalues -- 3.65106 3.66033 3.66443 3.66878 3.67670 Alpha virt. eigenvalues -- 3.69508 3.70358 3.71393 3.73880 3.74284 Alpha virt. eigenvalues -- 3.75138 3.75421 3.76258 3.76517 3.78457 Alpha virt. eigenvalues -- 3.79897 3.81315 3.81902 3.82373 3.83559 Alpha virt. eigenvalues -- 3.84936 3.87757 3.87992 3.90282 3.90765 Alpha virt. eigenvalues -- 3.91097 3.93037 3.94720 3.94875 3.95534 Alpha virt. eigenvalues -- 3.97036 3.98553 3.99905 4.01354 4.02620 Alpha virt. eigenvalues -- 4.04102 4.04803 4.05824 4.07015 4.07815 Alpha virt. eigenvalues -- 4.09032 4.10417 4.11455 4.12749 4.13065 Alpha virt. eigenvalues -- 4.14264 4.15720 4.16260 4.18135 4.19649 Alpha virt. eigenvalues -- 4.21377 4.23207 4.24326 4.26123 4.26695 Alpha virt. eigenvalues -- 4.27279 4.30056 4.30811 4.32285 4.32736 Alpha virt. eigenvalues -- 4.34550 4.36420 4.38402 4.39338 4.40031 Alpha virt. eigenvalues -- 4.41321 4.44066 4.45294 4.46582 4.47099 Alpha virt. eigenvalues -- 4.48342 4.49254 4.52497 4.52708 4.54905 Alpha virt. eigenvalues -- 4.55459 4.56181 4.57749 4.57994 4.60030 Alpha virt. eigenvalues -- 4.60661 4.62443 4.63031 4.64935 4.66782 Alpha virt. eigenvalues -- 4.67234 4.68398 4.69665 4.70836 4.71925 Alpha virt. eigenvalues -- 4.73558 4.75539 4.77301 4.77460 4.78459 Alpha virt. eigenvalues -- 4.80851 4.82323 4.84554 4.86332 4.87972 Alpha virt. eigenvalues -- 4.89490 4.91174 4.92827 4.93682 4.94409 Alpha virt. eigenvalues -- 4.98187 4.98407 5.00380 5.02798 5.03243 Alpha virt. eigenvalues -- 5.05332 5.06238 5.06502 5.08421 5.09968 Alpha virt. eigenvalues -- 5.12328 5.12476 5.13937 5.14416 5.16573 Alpha virt. eigenvalues -- 5.18227 5.19232 5.21459 5.22117 5.23979 Alpha virt. eigenvalues -- 5.24507 5.26061 5.27639 5.27968 5.28579 Alpha virt. eigenvalues -- 5.31473 5.32756 5.34380 5.36575 5.39011 Alpha virt. eigenvalues -- 5.39415 5.39944 5.41656 5.46501 5.47405 Alpha virt. eigenvalues -- 5.48826 5.49397 5.52236 5.53706 5.55454 Alpha virt. eigenvalues -- 5.57673 5.58739 5.60605 5.63060 5.65964 Alpha virt. eigenvalues -- 5.67802 5.68831 5.69839 5.75432 5.77184 Alpha virt. eigenvalues -- 5.82211 5.84021 5.85815 5.88069 5.90531 Alpha virt. eigenvalues -- 5.91197 5.91755 5.94692 5.97819 5.99295 Alpha virt. eigenvalues -- 5.99592 6.02011 6.05231 6.06110 6.08227 Alpha virt. eigenvalues -- 6.12451 6.14932 6.18619 6.20754 6.21243 Alpha virt. eigenvalues -- 6.25464 6.35663 6.41568 6.43177 6.45478 Alpha virt. eigenvalues -- 6.47250 6.50403 6.55455 6.57621 6.60296 Alpha virt. eigenvalues -- 6.62156 6.63741 6.65291 6.67067 6.68400 Alpha virt. eigenvalues -- 6.70057 6.74824 6.75112 6.77579 6.78591 Alpha virt. eigenvalues -- 6.79677 6.88195 6.91746 6.95083 7.05841 Alpha virt. eigenvalues -- 7.09072 7.10296 7.17414 7.18254 7.23583 Alpha virt. eigenvalues -- 7.24398 7.27141 7.33610 7.37129 7.43788 Alpha virt. eigenvalues -- 7.55172 7.66383 7.76185 7.92217 7.97132 Alpha virt. eigenvalues -- 8.25309 8.33533 13.24405 14.76451 16.73688 Alpha virt. eigenvalues -- 17.35286 17.67248 17.76904 18.03911 18.47629 Alpha virt. eigenvalues -- 19.40093 Beta occ. eigenvalues -- -19.36129 -19.30070 -19.25645 -10.35409 -10.34839 Beta occ. eigenvalues -- -10.29278 -10.29063 -10.28193 -10.28145 -1.27602 Beta occ. eigenvalues -- -1.13512 -0.95670 -0.91253 -0.85933 -0.80070 Beta occ. eigenvalues -- -0.77440 -0.70698 -0.67270 -0.60558 -0.59377 Beta occ. eigenvalues -- -0.58657 -0.56263 -0.54600 -0.52908 -0.52176 Beta occ. eigenvalues -- -0.51039 -0.48827 -0.46730 -0.45901 -0.45558 Beta occ. eigenvalues -- -0.43982 -0.43501 -0.42200 -0.40624 -0.36667 Beta occ. eigenvalues -- -0.34547 Beta virt. eigenvalues -- -0.02762 0.02499 0.03392 0.03834 0.04039 Beta virt. eigenvalues -- 0.05209 0.05365 0.05746 0.05916 0.06214 Beta virt. eigenvalues -- 0.07714 0.07973 0.08291 0.08840 0.10004 Beta virt. eigenvalues -- 0.10691 0.11204 0.11355 0.12071 0.12151 Beta virt. eigenvalues -- 0.12367 0.12914 0.13609 0.13755 0.13839 Beta virt. eigenvalues -- 0.14306 0.14610 0.15043 0.15486 0.15892 Beta virt. eigenvalues -- 0.16377 0.17298 0.17680 0.18177 0.18765 Beta virt. eigenvalues -- 0.19111 0.19954 0.20510 0.21164 0.21655 Beta virt. eigenvalues -- 0.22051 0.22267 0.22743 0.23037 0.23612 Beta virt. eigenvalues -- 0.24311 0.24673 0.25099 0.25271 0.25716 Beta virt. eigenvalues -- 0.26300 0.26500 0.26971 0.27119 0.28033 Beta virt. eigenvalues -- 0.28295 0.29264 0.29712 0.30115 0.30491 Beta virt. eigenvalues -- 0.30957 0.31406 0.31764 0.32066 0.32837 Beta virt. eigenvalues -- 0.33422 0.33644 0.34377 0.34834 0.35249 Beta virt. eigenvalues -- 0.35618 0.36229 0.36637 0.37069 0.37223 Beta virt. eigenvalues -- 0.37590 0.37919 0.38493 0.39024 0.39236 Beta virt. eigenvalues -- 0.39719 0.39848 0.40215 0.40690 0.41402 Beta virt. eigenvalues -- 0.41610 0.42321 0.42382 0.42817 0.43357 Beta virt. eigenvalues -- 0.43845 0.44234 0.45073 0.45230 0.45728 Beta virt. eigenvalues -- 0.46273 0.46484 0.46636 0.47264 0.47629 Beta virt. eigenvalues -- 0.47997 0.48811 0.49172 0.50321 0.51030 Beta virt. eigenvalues -- 0.51278 0.51615 0.52073 0.52686 0.53284 Beta virt. eigenvalues -- 0.53655 0.53674 0.54503 0.55299 0.55326 Beta virt. eigenvalues -- 0.55909 0.56588 0.57106 0.57512 0.58131 Beta virt. eigenvalues -- 0.59088 0.59338 0.60245 0.60700 0.60860 Beta virt. eigenvalues -- 0.61913 0.62391 0.62834 0.63760 0.64264 Beta virt. eigenvalues -- 0.64540 0.65405 0.66140 0.67104 0.67763 Beta virt. eigenvalues -- 0.68269 0.69145 0.69689 0.70001 0.71382 Beta virt. eigenvalues -- 0.71824 0.72324 0.72824 0.74141 0.74358 Beta virt. eigenvalues -- 0.74469 0.75070 0.75913 0.76408 0.76975 Beta virt. eigenvalues -- 0.77824 0.78852 0.79260 0.79436 0.80243 Beta virt. eigenvalues -- 0.80407 0.81212 0.81760 0.82543 0.82719 Beta virt. eigenvalues -- 0.83676 0.84278 0.84573 0.85313 0.85574 Beta virt. eigenvalues -- 0.86484 0.87090 0.87255 0.88032 0.88576 Beta virt. eigenvalues -- 0.88832 0.89470 0.90063 0.90812 0.91044 Beta virt. eigenvalues -- 0.91689 0.92330 0.92605 0.93726 0.94105 Beta virt. eigenvalues -- 0.94485 0.95278 0.96152 0.96538 0.96823 Beta virt. eigenvalues -- 0.97874 0.98315 0.99299 0.99644 1.00778 Beta virt. eigenvalues -- 1.00968 1.01410 1.02180 1.03405 1.03584 Beta virt. eigenvalues -- 1.04191 1.04772 1.05444 1.05818 1.06292 Beta virt. eigenvalues -- 1.06676 1.06925 1.07570 1.08190 1.09108 Beta virt. eigenvalues -- 1.09417 1.10153 1.10878 1.11588 1.12162 Beta virt. eigenvalues -- 1.12588 1.13229 1.13713 1.14927 1.15008 Beta virt. eigenvalues -- 1.15818 1.16451 1.17083 1.18559 1.18886 Beta virt. eigenvalues -- 1.19789 1.20330 1.20627 1.21348 1.22575 Beta virt. eigenvalues -- 1.22681 1.23783 1.24081 1.24386 1.25057 Beta virt. eigenvalues -- 1.25753 1.26735 1.28529 1.28916 1.30793 Beta virt. eigenvalues -- 1.30874 1.31096 1.31651 1.33019 1.33549 Beta virt. eigenvalues -- 1.34388 1.35386 1.35932 1.37305 1.38370 Beta virt. eigenvalues -- 1.38777 1.39959 1.40529 1.41272 1.41559 Beta virt. eigenvalues -- 1.42225 1.43070 1.43677 1.44303 1.45176 Beta virt. eigenvalues -- 1.45883 1.46066 1.47502 1.48065 1.48378 Beta virt. eigenvalues -- 1.49179 1.50337 1.50612 1.52328 1.52922 Beta virt. eigenvalues -- 1.53366 1.53557 1.54580 1.55978 1.56190 Beta virt. eigenvalues -- 1.56391 1.57430 1.57514 1.58452 1.58704 Beta virt. eigenvalues -- 1.59128 1.60019 1.60693 1.61133 1.62351 Beta virt. eigenvalues -- 1.62737 1.63590 1.64078 1.64833 1.65168 Beta virt. eigenvalues -- 1.65865 1.66358 1.67042 1.67356 1.67741 Beta virt. eigenvalues -- 1.68174 1.68725 1.70115 1.70582 1.70653 Beta virt. eigenvalues -- 1.72185 1.73218 1.73773 1.74080 1.75343 Beta virt. eigenvalues -- 1.76472 1.76815 1.77539 1.78006 1.78943 Beta virt. eigenvalues -- 1.79235 1.80787 1.81462 1.81938 1.83392 Beta virt. eigenvalues -- 1.83635 1.84836 1.86429 1.86661 1.87503 Beta virt. eigenvalues -- 1.87800 1.88094 1.88899 1.89601 1.90553 Beta virt. eigenvalues -- 1.91622 1.92253 1.93185 1.94174 1.94710 Beta virt. eigenvalues -- 1.96532 1.96971 1.97963 1.99590 2.00378 Beta virt. eigenvalues -- 2.01055 2.02462 2.02602 2.03622 2.04468 Beta virt. eigenvalues -- 2.05492 2.06125 2.07743 2.08372 2.08779 Beta virt. eigenvalues -- 2.09637 2.10857 2.11378 2.12543 2.13013 Beta virt. eigenvalues -- 2.13334 2.15231 2.16011 2.17644 2.18218 Beta virt. eigenvalues -- 2.18516 2.19020 2.20038 2.21003 2.22645 Beta virt. eigenvalues -- 2.23650 2.23811 2.24566 2.26403 2.27342 Beta virt. eigenvalues -- 2.27715 2.29306 2.30052 2.31423 2.32778 Beta virt. eigenvalues -- 2.33690 2.34830 2.36666 2.36830 2.37718 Beta virt. eigenvalues -- 2.38982 2.40020 2.42426 2.42785 2.43488 Beta virt. eigenvalues -- 2.44985 2.47556 2.48621 2.50369 2.50653 Beta virt. eigenvalues -- 2.51575 2.53203 2.56865 2.57310 2.58582 Beta virt. eigenvalues -- 2.61300 2.62420 2.64634 2.66027 2.69406 Beta virt. eigenvalues -- 2.71453 2.72299 2.72853 2.74145 2.76336 Beta virt. eigenvalues -- 2.77623 2.79441 2.82412 2.84277 2.87216 Beta virt. eigenvalues -- 2.89829 2.90636 2.92200 2.94006 2.95498 Beta virt. eigenvalues -- 2.98347 2.99764 3.02493 3.03138 3.04174 Beta virt. eigenvalues -- 3.06024 3.08089 3.11349 3.12227 3.15595 Beta virt. eigenvalues -- 3.18077 3.22137 3.24470 3.25145 3.27328 Beta virt. eigenvalues -- 3.28778 3.29506 3.31600 3.32671 3.33924 Beta virt. eigenvalues -- 3.35063 3.35928 3.37342 3.38996 3.40215 Beta virt. eigenvalues -- 3.41440 3.43131 3.43369 3.45342 3.46692 Beta virt. eigenvalues -- 3.48734 3.49071 3.50300 3.51873 3.53079 Beta virt. eigenvalues -- 3.53584 3.54309 3.54811 3.56290 3.56635 Beta virt. eigenvalues -- 3.57591 3.57960 3.60198 3.61196 3.62633 Beta virt. eigenvalues -- 3.63193 3.65121 3.66078 3.66482 3.66908 Beta virt. eigenvalues -- 3.67688 3.69527 3.70397 3.71455 3.73920 Beta virt. eigenvalues -- 3.74331 3.75250 3.75458 3.76283 3.76573 Beta virt. eigenvalues -- 3.78505 3.79921 3.81327 3.81972 3.82385 Beta virt. eigenvalues -- 3.83633 3.84977 3.87815 3.88022 3.90354 Beta virt. eigenvalues -- 3.90796 3.91134 3.93080 3.94793 3.94915 Beta virt. eigenvalues -- 3.95567 3.97076 3.98646 3.99990 4.01473 Beta virt. eigenvalues -- 4.02724 4.04180 4.04874 4.05878 4.07046 Beta virt. eigenvalues -- 4.07844 4.09168 4.10449 4.11499 4.12768 Beta virt. eigenvalues -- 4.13085 4.14370 4.15868 4.16717 4.18192 Beta virt. eigenvalues -- 4.19728 4.21434 4.23243 4.24375 4.26278 Beta virt. eigenvalues -- 4.27084 4.27424 4.30132 4.31168 4.32520 Beta virt. eigenvalues -- 4.33066 4.35799 4.37210 4.38553 4.39658 Beta virt. eigenvalues -- 4.40976 4.41405 4.44278 4.45420 4.46665 Beta virt. eigenvalues -- 4.47160 4.48419 4.49586 4.52646 4.53053 Beta virt. eigenvalues -- 4.55092 4.55512 4.56227 4.57837 4.58208 Beta virt. eigenvalues -- 4.60169 4.60708 4.62621 4.63166 4.65059 Beta virt. eigenvalues -- 4.66826 4.67374 4.68471 4.69855 4.71705 Beta virt. eigenvalues -- 4.72132 4.74085 4.75588 4.77374 4.77898 Beta virt. eigenvalues -- 4.78497 4.80982 4.82568 4.84608 4.86353 Beta virt. eigenvalues -- 4.87987 4.89518 4.91218 4.92905 4.93719 Beta virt. eigenvalues -- 4.94571 4.98308 4.98521 5.00424 5.02884 Beta virt. eigenvalues -- 5.03304 5.05481 5.06305 5.06539 5.08460 Beta virt. eigenvalues -- 5.10006 5.12422 5.12578 5.13990 5.14486 Beta virt. eigenvalues -- 5.16603 5.18264 5.19271 5.21516 5.22155 Beta virt. eigenvalues -- 5.24009 5.24524 5.26100 5.27670 5.27993 Beta virt. eigenvalues -- 5.28615 5.31537 5.32797 5.34404 5.36599 Beta virt. eigenvalues -- 5.39041 5.39436 5.39984 5.41686 5.46523 Beta virt. eigenvalues -- 5.47472 5.48856 5.49415 5.52296 5.53743 Beta virt. eigenvalues -- 5.55543 5.57751 5.58843 5.60860 5.63104 Beta virt. eigenvalues -- 5.66055 5.67827 5.69233 5.69910 5.75625 Beta virt. eigenvalues -- 5.77238 5.82305 5.84048 5.86679 5.89477 Beta virt. eigenvalues -- 5.90748 5.91302 5.92188 5.95013 5.97940 Beta virt. eigenvalues -- 5.99509 6.00042 6.02049 6.05547 6.06737 Beta virt. eigenvalues -- 6.08338 6.12803 6.15163 6.20341 6.22539 Beta virt. eigenvalues -- 6.24516 6.28960 6.36135 6.41810 6.45047 Beta virt. eigenvalues -- 6.46850 6.48432 6.51434 6.55500 6.59269 Beta virt. eigenvalues -- 6.61069 6.62864 6.64538 6.65620 6.67315 Beta virt. eigenvalues -- 6.70067 6.70392 6.74968 6.77886 6.79036 Beta virt. eigenvalues -- 6.81742 6.83869 6.89741 6.95351 6.98106 Beta virt. eigenvalues -- 7.05855 7.09171 7.14492 7.18213 7.19405 Beta virt. eigenvalues -- 7.25173 7.26529 7.27438 7.34933 7.37148 Beta virt. eigenvalues -- 7.46897 7.55179 7.66388 7.77160 7.93488 Beta virt. eigenvalues -- 7.97148 8.26346 8.33536 13.27341 14.77877 Beta virt. eigenvalues -- 16.73688 17.35288 17.67256 17.76899 18.03921 Beta virt. eigenvalues -- 18.47639 19.40095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.406373 0.472591 0.011798 -0.016347 -0.037338 -0.029936 2 C 0.472591 6.860903 0.435650 0.432504 -0.365403 0.021951 3 H 0.011798 0.435650 0.358257 0.005666 -0.014066 -0.027617 4 H -0.016347 0.432504 0.005666 0.376551 -0.062299 0.022858 5 C -0.037338 -0.365403 -0.014066 -0.062299 6.313276 -0.778260 6 C -0.029936 0.021951 -0.027617 0.022858 -0.778260 6.682350 7 H -0.013517 0.012877 -0.003699 0.004028 -0.176973 0.491490 8 H -0.034722 -0.138742 -0.012614 -0.005547 -0.111173 0.428157 9 C 0.003493 -0.032435 0.003014 -0.001464 0.122012 -0.102956 10 H 0.001799 0.008685 0.001039 -0.000249 0.010211 0.009026 11 H 0.000293 -0.003526 0.000224 -0.000095 -0.000842 -0.043715 12 C -0.000449 -0.016684 0.000543 -0.000317 -0.035947 -0.036163 13 H 0.000185 0.000699 0.000221 0.000004 0.003881 -0.027290 14 H -0.000092 -0.001082 0.000142 -0.000049 0.015757 0.006665 15 C -0.010347 -0.080766 -0.016792 -0.023204 -0.243709 -0.037038 16 H -0.004292 -0.045411 -0.010912 0.001510 0.006611 0.018308 17 H 0.000381 -0.005742 0.002849 -0.005312 -0.011608 -0.101987 18 H -0.000705 -0.026465 -0.003862 -0.006905 -0.131864 0.029800 19 O 0.012580 0.065561 0.000125 0.002701 -0.708335 0.150599 20 H 0.009472 -0.017723 -0.004085 -0.003725 0.074373 -0.052570 21 O 0.000062 0.000512 -0.000165 0.000083 -0.008646 0.005713 22 O 0.000049 0.000509 0.000011 0.000027 0.002795 -0.014136 7 8 9 10 11 12 1 H -0.013517 -0.034722 0.003493 0.001799 0.000293 -0.000449 2 C 0.012877 -0.138742 -0.032435 0.008685 -0.003526 -0.016684 3 H -0.003699 -0.012614 0.003014 0.001039 0.000224 0.000543 4 H 0.004028 -0.005547 -0.001464 -0.000249 -0.000095 -0.000317 5 C -0.176973 -0.111173 0.122012 0.010211 -0.000842 -0.035947 6 C 0.491490 0.428157 -0.102956 0.009026 -0.043715 -0.036163 7 H 0.560528 -0.004928 -0.112380 0.032093 -0.028187 -0.056215 8 H -0.004928 0.593499 -0.111059 -0.022390 0.007751 0.004301 9 C -0.112380 -0.111059 6.005105 0.255177 0.402019 -0.175795 10 H 0.032093 -0.022390 0.255177 0.622756 -0.033393 -0.059706 11 H -0.028187 0.007751 0.402019 -0.033393 0.521904 -0.008443 12 C -0.056215 0.004301 -0.175795 -0.059706 -0.008443 6.129633 13 H -0.007407 -0.021766 -0.000777 -0.022985 0.005451 0.383444 14 H -0.003455 -0.002494 -0.006595 0.011573 -0.027267 0.323577 15 C -0.025417 0.050790 -0.019456 -0.021636 -0.007025 -0.001089 16 H 0.002309 0.011290 -0.004865 -0.002570 -0.001662 0.003000 17 H -0.018325 0.003357 0.020508 -0.007990 -0.005241 0.002534 18 H 0.002936 0.002597 0.004039 -0.001554 0.003238 0.000132 19 O 0.039039 -0.006798 -0.000037 -0.005078 0.006217 0.004507 20 H -0.004352 0.001478 0.008985 -0.003597 -0.001001 0.000139 21 O 0.003612 0.005438 0.083900 -0.037434 0.016429 -0.106048 22 O 0.000561 -0.004531 0.025615 -0.024529 -0.028284 -0.043918 13 14 15 16 17 18 1 H 0.000185 -0.000092 -0.010347 -0.004292 0.000381 -0.000705 2 C 0.000699 -0.001082 -0.080766 -0.045411 -0.005742 -0.026465 3 H 0.000221 0.000142 -0.016792 -0.010912 0.002849 -0.003862 4 H 0.000004 -0.000049 -0.023204 0.001510 -0.005312 -0.006905 5 C 0.003881 0.015757 -0.243709 0.006611 -0.011608 -0.131864 6 C -0.027290 0.006665 -0.037038 0.018308 -0.101987 0.029800 7 H -0.007407 -0.003455 -0.025417 0.002309 -0.018325 0.002936 8 H -0.021766 -0.002494 0.050790 0.011290 0.003357 0.002597 9 C -0.000777 -0.006595 -0.019456 -0.004865 0.020508 0.004039 10 H -0.022985 0.011573 -0.021636 -0.002570 -0.007990 -0.001554 11 H 0.005451 -0.027267 -0.007025 -0.001662 -0.005241 0.003238 12 C 0.383444 0.323577 -0.001089 0.003000 0.002534 0.000132 13 H 0.455450 -0.042645 0.001877 -0.000132 0.000278 0.000174 14 H -0.042645 0.436494 0.001867 0.000157 -0.000066 -0.000066 15 C 0.001877 0.001867 6.467158 0.367101 0.405346 0.469165 16 H -0.000132 0.000157 0.367101 0.372051 -0.012784 -0.003881 17 H 0.000278 -0.000066 0.405346 -0.012784 0.450184 -0.021746 18 H 0.000174 -0.000066 0.469165 -0.003881 -0.021746 0.424618 19 O -0.000871 -0.000817 0.059908 -0.000860 0.025310 0.007414 20 H 0.000052 0.000017 0.007370 0.000456 0.015531 -0.004429 21 O 0.034292 -0.048621 -0.000906 0.000211 -0.000214 -0.000125 22 O 0.006024 0.022182 0.000827 -0.000050 0.000527 0.000152 19 20 21 22 1 H 0.012580 0.009472 0.000062 0.000049 2 C 0.065561 -0.017723 0.000512 0.000509 3 H 0.000125 -0.004085 -0.000165 0.000011 4 H 0.002701 -0.003725 0.000083 0.000027 5 C -0.708335 0.074373 -0.008646 0.002795 6 C 0.150599 -0.052570 0.005713 -0.014136 7 H 0.039039 -0.004352 0.003612 0.000561 8 H -0.006798 0.001478 0.005438 -0.004531 9 C -0.000037 0.008985 0.083900 0.025615 10 H -0.005078 -0.003597 -0.037434 -0.024529 11 H 0.006217 -0.001001 0.016429 -0.028284 12 C 0.004507 0.000139 -0.106048 -0.043918 13 H -0.000871 0.000052 0.034292 0.006024 14 H -0.000817 0.000017 -0.048621 0.022182 15 C 0.059908 0.007370 -0.000906 0.000827 16 H -0.000860 0.000456 0.000211 -0.000050 17 H 0.025310 0.015531 -0.000214 0.000527 18 H 0.007414 -0.004429 -0.000125 0.000152 19 O 8.999672 0.141274 0.000549 -0.000312 20 H 0.141274 0.748414 -0.000203 0.000106 21 O 0.000549 -0.000203 8.547584 -0.280937 22 O -0.000312 0.000106 -0.280937 8.681176 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000655 0.000363 0.000356 -0.000746 -0.002877 0.001856 2 C 0.000363 -0.002465 0.000943 -0.001729 -0.005062 0.002459 3 H 0.000356 0.000943 0.000849 -0.001010 -0.002951 0.002372 4 H -0.000746 -0.001729 -0.001010 0.002355 0.004068 -0.002380 5 C -0.002877 -0.005062 -0.002951 0.004068 0.006249 -0.028003 6 C 0.001856 0.002459 0.002372 -0.002380 -0.028003 0.044934 7 H -0.001208 -0.005887 -0.001958 0.001159 0.015124 -0.028735 8 H 0.001263 0.004828 0.000992 -0.000957 -0.000649 0.014574 9 C -0.000053 0.005170 0.000292 0.000271 0.006297 -0.001375 10 H -0.000318 -0.001972 -0.000177 0.000108 -0.002427 -0.012990 11 H -0.000026 -0.000814 -0.000108 0.000044 0.002183 -0.000428 12 C 0.000013 -0.001073 0.000011 -0.000059 0.008395 0.003772 13 H -0.000072 -0.000327 -0.000004 -0.000014 -0.000617 -0.003080 14 H 0.000041 0.000535 0.000003 0.000021 -0.001979 -0.000996 15 C -0.000017 0.000677 -0.000140 0.000487 0.000408 0.001415 16 H 0.000029 0.000885 0.000046 -0.000053 0.001716 0.001203 17 H -0.000013 0.000763 0.000043 -0.000072 0.005367 0.000850 18 H 0.000248 0.000415 0.000252 -0.000691 -0.004152 0.001927 19 O 0.000105 0.000727 0.000003 -0.000156 0.001416 -0.000300 20 H 0.000368 0.001573 0.000215 -0.000753 -0.003612 0.003474 21 O 0.000000 -0.000198 -0.000005 -0.000013 0.000277 -0.000359 22 O 0.000017 0.000226 0.000021 0.000003 0.000800 -0.000539 7 8 9 10 11 12 1 H -0.001208 0.001263 -0.000053 -0.000318 -0.000026 0.000013 2 C -0.005887 0.004828 0.005170 -0.001972 -0.000814 -0.001073 3 H -0.001958 0.000992 0.000292 -0.000177 -0.000108 0.000011 4 H 0.001159 -0.000957 0.000271 0.000108 0.000044 -0.000059 5 C 0.015124 -0.000649 0.006297 -0.002427 0.002183 0.008395 6 C -0.028735 0.014574 -0.001375 -0.012990 -0.000428 0.003772 7 H 0.025901 -0.008884 -0.012976 0.004359 0.003931 0.011794 8 H -0.008884 0.003960 -0.005311 -0.000951 -0.001813 -0.007148 9 C -0.012976 -0.005311 0.100881 -0.043029 -0.005440 -0.013226 10 H 0.004359 -0.000951 -0.043029 0.022716 0.005422 0.023567 11 H 0.003931 -0.001813 -0.005440 0.005422 0.003359 -0.006511 12 C 0.011794 -0.007148 -0.013226 0.023567 -0.006511 -0.055474 13 H 0.001449 -0.001431 -0.009499 0.001921 0.001273 0.014879 14 H -0.004217 0.002749 0.006826 -0.007625 0.000122 0.012668 15 C 0.000674 -0.000626 -0.001360 0.000728 0.000191 0.000258 16 H -0.000128 -0.000216 -0.001619 0.000178 -0.000376 -0.000344 17 H 0.001559 -0.000702 -0.005154 0.001802 -0.000339 -0.000218 18 H -0.000835 0.000326 0.000445 -0.000389 0.000183 0.000056 19 O 0.001074 -0.001469 -0.001801 0.001293 0.000554 0.000288 20 H -0.000757 0.000812 -0.001776 -0.000665 -0.000267 -0.000271 21 O 0.000280 -0.000463 -0.014120 0.024661 -0.002264 -0.019315 22 O -0.000329 0.000280 0.006950 -0.010249 0.002680 0.017248 13 14 15 16 17 18 1 H -0.000072 0.000041 -0.000017 0.000029 -0.000013 0.000248 2 C -0.000327 0.000535 0.000677 0.000885 0.000763 0.000415 3 H -0.000004 0.000003 -0.000140 0.000046 0.000043 0.000252 4 H -0.000014 0.000021 0.000487 -0.000053 -0.000072 -0.000691 5 C -0.000617 -0.001979 0.000408 0.001716 0.005367 -0.004152 6 C -0.003080 -0.000996 0.001415 0.001203 0.000850 0.001927 7 H 0.001449 -0.004217 0.000674 -0.000128 0.001559 -0.000835 8 H -0.001431 0.002749 -0.000626 -0.000216 -0.000702 0.000326 9 C -0.009499 0.006826 -0.001360 -0.001619 -0.005154 0.000445 10 H 0.001921 -0.007625 0.000728 0.000178 0.001802 -0.000389 11 H 0.001273 0.000122 0.000191 -0.000376 -0.000339 0.000183 12 C 0.014879 0.012668 0.000258 -0.000344 -0.000218 0.000056 13 H 0.004630 -0.002840 0.000102 -0.000006 0.000042 -0.000002 14 H -0.002840 -0.003603 -0.000299 0.000079 0.000071 -0.000023 15 C 0.000102 -0.000299 -0.000443 0.000458 -0.000632 -0.000910 16 H -0.000006 0.000079 0.000458 -0.000955 -0.000996 0.000469 17 H 0.000042 0.000071 -0.000632 -0.000996 -0.001256 -0.000027 18 H -0.000002 -0.000023 -0.000910 0.000469 -0.000027 0.001270 19 O 0.000120 -0.000263 -0.000060 -0.000262 -0.000644 0.000336 20 H 0.000020 0.000027 -0.000659 -0.000149 -0.000327 0.001132 21 O -0.004433 0.005090 0.000192 -0.000043 -0.000165 0.000020 22 O 0.002508 -0.010568 -0.000272 -0.000066 -0.000034 0.000003 19 20 21 22 1 H 0.000105 0.000368 0.000000 0.000017 2 C 0.000727 0.001573 -0.000198 0.000226 3 H 0.000003 0.000215 -0.000005 0.000021 4 H -0.000156 -0.000753 -0.000013 0.000003 5 C 0.001416 -0.003612 0.000277 0.000800 6 C -0.000300 0.003474 -0.000359 -0.000539 7 H 0.001074 -0.000757 0.000280 -0.000329 8 H -0.001469 0.000812 -0.000463 0.000280 9 C -0.001801 -0.001776 -0.014120 0.006950 10 H 0.001293 -0.000665 0.024661 -0.010249 11 H 0.000554 -0.000267 -0.002264 0.002680 12 C 0.000288 -0.000271 -0.019315 0.017248 13 H 0.000120 0.000020 -0.004433 0.002508 14 H -0.000263 0.000027 0.005090 -0.010568 15 C -0.000060 -0.000659 0.000192 -0.000272 16 H -0.000262 -0.000149 -0.000043 -0.000066 17 H -0.000644 -0.000327 -0.000165 -0.000034 18 H 0.000336 0.001132 0.000020 0.000003 19 O 0.000238 -0.001046 0.000424 -0.000209 20 H -0.001046 0.002586 -0.000079 0.000019 21 O 0.000424 -0.000079 0.457962 -0.155588 22 O -0.000209 0.000019 -0.155588 0.847225 Mulliken charges and spin densities: 1 2 1 H 0.228672 -0.000015 2 C -1.578462 0.000038 3 H 0.274273 0.000047 4 H 0.279581 -0.000118 5 C 2.137549 -0.000030 6 C -0.615249 -0.000348 7 H 0.305382 0.001391 8 H 0.368106 -0.000836 9 C -0.366048 0.010394 10 H 0.290752 0.005962 11 H 0.225157 0.001557 12 C -0.311034 -0.010692 13 H 0.231842 0.004619 14 H 0.314818 -0.004179 15 C -1.344025 0.000172 16 H 0.304416 -0.000151 17 H 0.264210 -0.000081 18 H 0.257336 0.000053 19 O -0.792347 0.000368 20 H 0.084019 -0.000136 21 O -0.215086 0.291860 22 O -0.343863 0.700126 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.795935 -0.000048 5 C 2.137549 -0.000030 6 C 0.058239 0.000207 9 C 0.149861 0.017912 12 C 0.235626 -0.010252 15 C -0.518062 -0.000007 19 O -0.708328 0.000232 21 O -0.215086 0.291860 22 O -0.343863 0.700126 Electronic spatial extent (au): = 1853.5282 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6604 Y= -0.7339 Z= -1.0590 Tot= 3.8806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2677 YY= -55.4346 ZZ= -56.3061 XY= -6.7714 XZ= -1.3361 YZ= 1.8944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9316 YY= 2.9015 ZZ= 2.0300 XY= -6.7714 XZ= -1.3361 YZ= 1.8944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -54.3901 YYY= -2.5727 ZZZ= 4.0884 XYY= 6.4276 XXY= -8.2918 XXZ= 8.0968 XZZ= 2.7677 YZZ= 2.9648 YYZ= 2.6933 XYZ= -1.9283 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1942.3879 YYYY= -298.8091 ZZZZ= -206.1335 XXXY= -60.2850 XXXZ= -59.8173 YYYX= 4.2915 YYYZ= -3.2461 ZZZX= -18.7515 ZZZY= 2.0568 XXYY= -357.4870 XXZZ= -321.2921 YYZZ= -89.0061 XXYZ= 14.2697 YYXZ= -2.1659 ZZXY= -6.4716 N-N= 4.809518548283D+02 E-N=-2.042032013967D+03 KE= 4.593178576815D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01224 -0.00437 -0.00408 2 C(13) 0.00005 0.06100 0.02176 0.02035 3 H(1) 0.00000 0.00639 0.00228 0.00213 4 H(1) 0.00002 0.10342 0.03690 0.03450 5 C(13) 0.00036 0.40852 0.14577 0.13627 6 C(13) -0.00083 -0.93738 -0.33448 -0.31268 7 H(1) 0.00004 0.15865 0.05661 0.05292 8 H(1) 0.00013 0.57699 0.20588 0.19246 9 C(13) 0.00627 7.05357 2.51689 2.35282 10 H(1) -0.00021 -0.91962 -0.32814 -0.30675 11 H(1) -0.00016 -0.70189 -0.25045 -0.23412 12 C(13) -0.01108 -12.45608 -4.44464 -4.15490 13 H(1) 0.00034 1.54107 0.54989 0.51404 14 H(1) 0.00321 14.34771 5.11962 4.78588 15 C(13) 0.00005 0.05670 0.02023 0.01891 16 H(1) 0.00000 -0.00235 -0.00084 -0.00078 17 H(1) 0.00000 0.02016 0.00719 0.00672 18 H(1) 0.00000 -0.01533 -0.00547 -0.00511 19 O(17) -0.00006 0.03409 0.01217 0.01137 20 H(1) 0.00000 -0.00652 -0.00233 -0.00217 21 O(17) 0.04089 -24.78752 -8.84480 -8.26823 22 O(17) 0.03966 -24.03986 -8.57802 -8.01883 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000813 -0.000317 -0.000496 2 Atom 0.001143 -0.000535 -0.000608 3 Atom 0.000858 -0.000487 -0.000371 4 Atom 0.000740 -0.000360 -0.000380 5 Atom 0.002660 -0.001343 -0.001317 6 Atom 0.003874 -0.002080 -0.001794 7 Atom 0.002565 -0.001614 -0.000951 8 Atom 0.002156 -0.000482 -0.001674 9 Atom 0.017881 0.000026 -0.017906 10 Atom 0.006551 -0.005237 -0.001314 11 Atom 0.013359 -0.005251 -0.008108 12 Atom 0.011159 -0.000613 -0.010545 13 Atom 0.000949 0.006795 -0.007744 14 Atom 0.000815 0.000122 -0.000936 15 Atom 0.001821 -0.000847 -0.000974 16 Atom 0.001498 -0.000742 -0.000756 17 Atom 0.002179 -0.000793 -0.001386 18 Atom 0.001031 -0.000452 -0.000579 19 Atom 0.001560 -0.000839 -0.000721 20 Atom 0.001018 -0.000585 -0.000433 21 Atom -0.018332 0.003279 0.015052 22 Atom -0.031794 0.014157 0.017636 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000448 0.000108 0.000033 2 Atom 0.000395 0.000236 0.000056 3 Atom 0.000209 0.000401 0.000061 4 Atom 0.000096 0.000044 0.000014 5 Atom 0.000062 -0.000338 0.000053 6 Atom 0.001661 0.001504 0.000286 7 Atom 0.001107 0.001761 0.000501 8 Atom 0.002090 0.000270 0.000212 9 Atom -0.016671 0.000930 -0.001386 10 Atom 0.000372 -0.005685 0.000207 11 Atom -0.002490 0.001087 -0.001669 12 Atom 0.011608 0.006686 0.001528 13 Atom 0.011680 -0.000717 0.000407 14 Atom 0.010197 0.010059 0.007750 15 Atom -0.000585 0.000200 -0.000027 16 Atom -0.000612 0.000635 -0.000194 17 Atom -0.001282 -0.000271 0.000095 18 Atom -0.000397 -0.000014 0.000003 19 Atom 0.000257 -0.000695 -0.000084 20 Atom 0.000053 -0.000487 -0.000018 21 Atom -0.789401 -0.796836 0.870434 22 Atom -1.504860 -1.476175 1.533170 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.269 -0.096 -0.090 -0.1156 0.1023 0.9880 1 H(1) Bbb -0.0005 -0.252 -0.090 -0.084 -0.3161 0.9392 -0.1342 Bcc 0.0010 0.522 0.186 0.174 0.9417 0.3278 0.0763 Baa -0.0006 -0.086 -0.031 -0.029 -0.0827 -0.2096 0.9743 2 C(13) Bbb -0.0006 -0.084 -0.030 -0.028 -0.2382 0.9534 0.1849 Bcc 0.0013 0.169 0.060 0.057 0.9677 0.2168 0.1288 Baa -0.0005 -0.277 -0.099 -0.092 -0.1462 0.9892 -0.0134 3 H(1) Bbb -0.0005 -0.262 -0.093 -0.087 -0.2812 -0.0286 0.9592 Bcc 0.0010 0.538 0.192 0.180 0.9485 0.1440 0.2823 Baa -0.0004 -0.207 -0.074 -0.069 0.0049 -0.4644 0.8856 4 H(1) Bbb -0.0004 -0.194 -0.069 -0.065 -0.0954 0.8814 0.4627 Bcc 0.0008 0.400 0.143 0.134 0.9954 0.0867 0.0400 Baa -0.0014 -0.188 -0.067 -0.063 0.0696 -0.7035 0.7073 5 C(13) Bbb -0.0013 -0.173 -0.062 -0.058 0.0488 0.7106 0.7019 Bcc 0.0027 0.361 0.129 0.120 0.9964 0.0143 -0.0838 Baa -0.0025 -0.341 -0.122 -0.114 -0.2967 0.9229 0.2453 6 C(13) Bbb -0.0021 -0.286 -0.102 -0.095 -0.1530 -0.2995 0.9418 Bcc 0.0047 0.626 0.223 0.209 0.9426 0.2418 0.2301 Baa -0.0019 -1.016 -0.362 -0.339 -0.1436 0.9603 -0.2392 7 H(1) Bbb -0.0017 -0.894 -0.319 -0.298 -0.4142 0.1612 0.8958 Bcc 0.0036 1.910 0.681 0.637 0.8988 0.2277 0.3746 Baa -0.0017 -0.923 -0.329 -0.308 0.1931 -0.4701 0.8612 8 H(1) Bbb -0.0016 -0.855 -0.305 -0.285 -0.4472 0.7391 0.5037 Bcc 0.0033 1.778 0.634 0.593 0.8733 0.4824 0.0675 Baa -0.0180 -2.418 -0.863 -0.807 0.0170 0.0922 0.9956 9 C(13) Bbb -0.0099 -1.328 -0.474 -0.443 0.5148 0.8528 -0.0878 Bcc 0.0279 3.746 1.337 1.249 0.8571 -0.5140 0.0329 Baa -0.0054 -2.860 -1.020 -0.954 -0.1602 0.9485 -0.2735 10 H(1) Bbb -0.0042 -2.228 -0.795 -0.743 0.4357 0.3165 0.8426 Bcc 0.0095 5.087 1.815 1.697 0.8858 0.0158 -0.4639 Baa -0.0089 -4.736 -1.690 -1.580 0.0026 0.4197 0.9077 11 H(1) Bbb -0.0049 -2.607 -0.930 -0.870 0.1472 0.8976 -0.4155 Bcc 0.0138 7.343 2.620 2.450 0.9891 -0.1347 0.0594 Baa -0.0128 -1.724 -0.615 -0.575 -0.3636 0.2323 0.9021 12 C(13) Bbb -0.0068 -0.919 -0.328 -0.306 -0.3993 0.8361 -0.3762 Bcc 0.0197 2.642 0.943 0.881 0.8416 0.4970 0.2112 Baa -0.0088 -4.695 -1.675 -1.566 0.6253 -0.4843 0.6118 13 H(1) Bbb -0.0071 -3.795 -1.354 -1.266 -0.4798 0.3797 0.7910 Bcc 0.0159 8.490 3.030 2.832 0.6154 0.7882 -0.0051 Baa -0.0106 -5.676 -2.025 -1.893 0.7766 -0.3674 -0.5117 14 H(1) Bbb -0.0081 -4.343 -1.550 -1.449 -0.0907 0.7386 -0.6680 Bcc 0.0188 10.019 3.575 3.342 0.6234 0.5652 0.5403 Baa -0.0010 -0.134 -0.048 -0.045 -0.1578 -0.4622 0.8726 15 C(13) Bbb -0.0010 -0.129 -0.046 -0.043 0.1467 0.8629 0.4836 Bcc 0.0020 0.263 0.094 0.088 0.9765 -0.2043 0.0683 Baa -0.0009 -0.505 -0.180 -0.168 -0.0705 0.5689 0.8194 16 H(1) Bbb -0.0009 -0.469 -0.167 -0.156 0.3402 0.7859 -0.5164 Bcc 0.0018 0.974 0.347 0.325 0.9377 -0.2424 0.2489 Baa -0.0014 -0.750 -0.268 -0.250 0.0791 0.0103 0.9968 17 H(1) Bbb -0.0013 -0.677 -0.242 -0.226 0.3456 0.9377 -0.0371 Bcc 0.0027 1.428 0.509 0.476 0.9351 -0.3474 -0.0706 Baa -0.0006 -0.309 -0.110 -0.103 0.0105 0.0071 0.9999 18 H(1) Bbb -0.0006 -0.294 -0.105 -0.098 0.2434 0.9699 -0.0094 Bcc 0.0011 0.603 0.215 0.201 0.9699 -0.2434 -0.0084 Baa -0.0009 0.066 0.024 0.022 0.2443 0.2062 0.9475 19 O(17) Bbb -0.0009 0.063 0.022 0.021 -0.1527 0.9731 -0.1724 Bcc 0.0018 -0.129 -0.046 -0.043 0.9576 0.1025 -0.2692 Baa -0.0006 -0.313 -0.112 -0.105 0.0350 0.9746 0.2212 20 H(1) Bbb -0.0006 -0.310 -0.111 -0.103 0.2909 -0.2217 0.9307 Bcc 0.0012 0.623 0.222 0.208 0.9561 0.0318 -0.2913 Baa -0.8613 62.323 22.239 20.789 0.0122 -0.7039 0.7102 21 O(17) Bbb -0.7775 56.260 20.075 18.766 0.8280 0.4052 0.3875 Bcc 1.6388 -118.584 -42.314 -39.555 -0.5605 0.5834 0.5878 Baa -1.5265 110.456 39.414 36.844 0.3809 0.8120 -0.4421 22 O(17) Bbb -1.4834 107.338 38.301 35.804 0.7283 0.0311 0.6845 Bcc 3.0099 -217.794 -77.714 -72.648 -0.5696 0.5828 0.5796 --------------------------------------------------------------------------------- 1\1\GINC-NODE353\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M011\\0,2\H,-2.9538822 569,-1.737146828,-0.466891501\C,-2.9749312819,-0.6687105305,-0.6801096 188\H,-2.9375097919,-0.5262077673,-1.7607857802\H,-3.9248438629,-0.266 24224,-0.3223709667\C,-1.8055234707,0.0322479361,0.0073353434\C,-0.489 7413066,-0.6035256338,-0.4476598669\H,-0.4406329114,-0.5528609545,-1.5 382854499\H,-0.5361816806,-1.6627822236,-0.1805718629\C,0.7642313986,0 .019434768,0.1553905749\H,0.6574760475,0.0887059457,1.2379592493\H,0.9 201081865,1.0265636565,-0.2320803348\C,1.986650572,-0.8073111607,-0.18 04276791\H,1.9474272364,-1.7941282395,0.28006948\H,2.1306227146,-0.908 9894079,-1.2564013584\C,-1.8463466343,1.5322060247,-0.2752804362\H,-1. 6971560239,1.7342644918,-1.3366565749\H,-1.0781656534,2.0558474443,0.2 909381789\H,-2.8170776161,1.9438355598,0.0090401806\O,-1.8704215572,-0 .199053152,1.4152576539\H,-2.6653210496,0.2111718578,1.7580075919\O,3. 1895650241,-0.2154061886,0.36060167\O,3.556486918,0.8314426421,-0.3202 294932\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0461632\S2=0.754604 \S2-1=0.\S2A=0.750014\RMSD=3.814e-09\RMSF=7.515e-06\Dipole=-1.4411369, -0.2975231,-0.4068323\Quadrupole=-3.6399224,2.1459561,1.4939663,-5.056 5752,-0.9281509,1.424548\PG=C01 [X(C6H13O3)]\\@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 4 days 8 hours 1 minutes 16.8 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 23:32:21 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r011-avtz.chk" ---- M011 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.9538822569,-1.737146828,-0.466891501 C,0,-2.9749312819,-0.6687105305,-0.6801096188 H,0,-2.9375097919,-0.5262077673,-1.7607857802 H,0,-3.9248438629,-0.26624224,-0.3223709667 C,0,-1.8055234707,0.0322479361,0.0073353434 C,0,-0.4897413066,-0.6035256338,-0.4476598669 H,0,-0.4406329114,-0.5528609545,-1.5382854499 H,0,-0.5361816806,-1.6627822236,-0.1805718629 C,0,0.7642313986,0.019434768,0.1553905749 H,0,0.6574760475,0.0887059457,1.2379592493 H,0,0.9201081865,1.0265636565,-0.2320803348 C,0,1.986650572,-0.8073111607,-0.1804276791 H,0,1.9474272364,-1.7941282395,0.28006948 H,0,2.1306227146,-0.9089894079,-1.2564013584 C,0,-1.8463466343,1.5322060247,-0.2752804362 H,0,-1.6971560239,1.7342644918,-1.3366565749 H,0,-1.0781656534,2.0558474443,0.2909381789 H,0,-2.8170776161,1.9438355598,0.0090401806 O,0,-1.8704215572,-0.199053152,1.4152576539 H,0,-2.6653210496,0.2111718578,1.7580075919 O,0,3.1895650241,-0.2154061886,0.36060167 O,0,3.556486918,0.8314426421,-0.3202294932 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0907 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0919 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5269 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5305 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5269 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4283 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0934 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5245 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.09 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5135 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4457 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0907 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0885 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0921 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9579 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3016 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7425 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.306 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3176 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.837 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0902 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.46 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.504 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.3139 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.552 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.0878 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.3572 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.8968 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.4232 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.0552 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.8212 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.8928 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.806 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.5224 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.7715 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.7612 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 110.6934 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.9539 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5232 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.0751 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.8298 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.1209 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.4298 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.7149 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 104.0385 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.3147 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.005 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.9418 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.2341 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.6954 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.7651 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.0923 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.727 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.5991 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 56.9838 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.2025 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -58.0998 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -63.6821 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 60.1316 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -178.7657 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 176.6946 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -59.4917 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 61.611 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 56.0764 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -58.92 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 179.2759 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -66.6894 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 178.3143 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 56.5102 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 173.8164 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 58.82 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -62.9841 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -64.8006 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 174.2299 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 54.5307 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 57.5053 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -63.4641 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.8366 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 174.3024 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 53.333 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -66.3662 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -64.4232 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 177.8691 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 56.9312 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 50.1025 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -69.0133 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 171.1263 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 172.5591 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 53.4434 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -66.417 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -70.3513 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 170.5329 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 50.6725 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -65.2262 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 58.4914 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 178.801 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 55.9446 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 179.6623 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -60.0282 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 173.3159 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -62.9665 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 57.3431 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -74.5829 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 164.7594 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) 48.5163 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.953882 -1.737147 -0.466892 2 6 0 -2.974931 -0.668711 -0.680110 3 1 0 -2.937510 -0.526208 -1.760786 4 1 0 -3.924844 -0.266242 -0.322371 5 6 0 -1.805523 0.032248 0.007335 6 6 0 -0.489741 -0.603526 -0.447660 7 1 0 -0.440633 -0.552861 -1.538285 8 1 0 -0.536182 -1.662782 -0.180572 9 6 0 0.764231 0.019435 0.155391 10 1 0 0.657476 0.088706 1.237959 11 1 0 0.920108 1.026564 -0.232080 12 6 0 1.986651 -0.807311 -0.180428 13 1 0 1.947427 -1.794128 0.280069 14 1 0 2.130623 -0.908989 -1.256401 15 6 0 -1.846347 1.532206 -0.275280 16 1 0 -1.697156 1.734264 -1.336657 17 1 0 -1.078166 2.055847 0.290938 18 1 0 -2.817078 1.943836 0.009040 19 8 0 -1.870422 -0.199053 1.415258 20 1 0 -2.665321 0.211172 1.758008 21 8 0 3.189565 -0.215406 0.360602 22 8 0 3.556487 0.831443 -0.320229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089707 0.000000 3 H 1.772231 1.090673 0.000000 4 H 1.768393 1.091921 1.763930 0.000000 5 C 2.162031 1.526905 2.172445 2.165484 0.000000 6 C 2.712463 2.496888 2.778821 3.453894 1.530527 7 H 2.977724 2.678163 2.506913 3.701395 2.143414 8 H 2.435731 2.680525 3.091157 3.667896 2.125950 9 C 4.158988 3.892678 4.203849 4.722001 2.574048 10 H 4.391146 4.176967 4.721707 4.853687 2.753904 11 H 4.764560 4.271536 4.430492 5.015283 2.911194 12 C 5.035427 4.988606 5.179180 5.937901 3.888534 13 H 4.958229 5.139856 5.443833 6.097617 4.182663 14 H 5.211656 5.143591 5.107533 6.160699 4.239835 15 C 3.457169 2.506317 2.763047 2.748961 1.526896 16 H 3.792960 2.799652 2.613063 3.161233 2.171386 17 H 4.298770 3.458883 3.785993 3.724490 2.168971 18 H 3.714143 2.706518 3.041036 2.494278 2.162733 19 O 2.661222 2.414764 3.366446 2.691564 1.428271 20 H 2.971429 2.610453 3.605513 2.478366 1.958601 21 O 6.382976 6.268140 6.491373 7.147297 5.013685 22 O 7.000291 6.711140 6.788992 7.561430 5.431129 6 7 8 9 10 6 C 0.000000 7 H 1.092906 0.000000 8 H 1.093397 1.756258 0.000000 9 C 1.524532 2.155866 2.152626 0.000000 10 H 2.153278 3.053684 2.550443 1.090023 0.000000 11 H 2.165950 2.460157 3.058760 1.090293 1.763397 12 C 2.499091 2.792889 2.663928 1.513470 2.140414 13 H 2.808365 3.248075 2.529378 2.168988 2.475195 14 H 2.759289 2.611061 2.972786 2.173052 3.063885 15 C 2.536029 2.814022 3.454483 3.047798 3.262317 16 H 2.777306 2.617336 3.771514 3.350414 3.857564 17 H 2.822062 3.249287 3.787384 2.749505 2.789076 18 H 3.480534 3.778254 4.271549 4.068232 4.126048 19 O 2.353792 3.300438 2.543496 2.928549 2.550393 20 H 3.203412 4.049510 3.435554 3.790379 3.365476 21 O 3.786980 4.110716 4.033479 2.445303 2.696983 22 O 4.295036 4.401923 4.794851 2.946568 3.374000 11 12 13 14 15 11 H 0.000000 12 C 2.122093 0.000000 13 H 3.045322 1.089681 0.000000 14 H 2.502188 1.090315 1.782631 0.000000 15 C 2.812617 4.491570 5.075986 4.768471 0.000000 16 H 2.927627 4.622435 5.324129 4.652432 1.090690 17 H 2.307828 4.220540 4.896595 4.634743 1.088534 18 H 3.855656 5.538999 6.061876 5.849760 1.092060 19 O 3.464522 4.218198 4.290558 4.863140 2.419867 20 H 4.180983 5.141564 5.242421 5.774296 2.559318 21 O 2.654090 1.445707 2.010412 2.053562 5.368324 22 O 2.645059 2.273641 3.137364 2.436926 5.448275 16 17 18 19 20 16 H 0.000000 17 H 1.770771 0.000000 18 H 1.763248 1.765171 0.000000 19 O 3.367606 2.641276 2.732321 0.000000 20 H 3.582471 2.841511 2.466585 0.957929 0.000000 21 O 5.528286 4.834974 6.392627 5.168755 6.034435 22 O 5.426691 4.832463 6.478284 5.790093 6.588983 21 22 21 O 0.000000 22 O 1.301559 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.949698 -1.722013 -0.491467 2 6 0 -2.965863 -0.651673 -0.695360 3 1 0 -2.922495 -0.499804 -1.774537 4 1 0 -3.916122 -0.248940 -0.338842 5 6 0 -1.797436 0.038982 0.004078 6 6 0 -0.481657 -0.597511 -0.449919 7 1 0 -0.426880 -0.537430 -1.539796 8 1 0 -0.533219 -1.658902 -0.192416 9 6 0 0.771479 0.015587 0.164864 10 1 0 0.659524 0.075716 1.247454 11 1 0 0.932895 1.025517 -0.212928 12 6 0 1.992616 -0.812581 -0.172113 13 1 0 1.947556 -1.803264 0.279464 14 1 0 2.141637 -0.905308 -1.248208 15 6 0 -1.831486 1.541506 -0.265503 16 1 0 -1.676236 1.752355 -1.324297 17 1 0 -1.064302 2.057368 0.309145 18 1 0 -2.802161 1.954121 0.017577 19 8 0 -1.870244 -0.204462 1.409564 20 1 0 -2.665390 0.205600 1.751938 21 8 0 3.194896 -0.229807 0.380123 22 8 0 3.568971 0.821660 -0.289609 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6069321 0.6437460 0.6261760 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 480.9661614484 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 480.9518548283 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.39D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r011-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.046163226 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.12943021D+03 **** Warning!!: The largest beta MO coefficient is 0.13079551D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.61D+01 1.06D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.49D+00 3.03D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 5.41D-01 8.64D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 7.46D-03 9.41D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 9.06D-05 9.69D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.04D-06 1.00D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.08D-08 8.18D-06. 34 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 9.17D-11 8.91D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 7.95D-13 5.32D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.49D-14 6.20D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.31D-15 3.04D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 8.31D-16 3.73D-09. 3 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 3.01D-15 5.81D-09. 3 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 2.37D-15 5.03D-09. 3 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 3.76D-15 4.32D-09. 3 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 8.83D-16 2.47D-09. 3 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 7.30D-15 7.37D-09. 3 vectors produced by pass 17 Test12= 7.16D-14 1.45D-09 XBig12= 1.79D-15 3.38D-09. 3 vectors produced by pass 18 Test12= 7.16D-14 1.45D-09 XBig12= 1.57D-14 6.97D-09. 3 vectors produced by pass 19 Test12= 7.16D-14 1.45D-09 XBig12= 3.61D-15 3.77D-09. 3 vectors produced by pass 20 Test12= 7.16D-14 1.45D-09 XBig12= 4.63D-15 3.26D-09. 3 vectors produced by pass 21 Test12= 7.16D-14 1.45D-09 XBig12= 2.19D-15 2.62D-09. 3 vectors produced by pass 22 Test12= 7.16D-14 1.45D-09 XBig12= 3.15D-15 3.66D-09. 3 vectors produced by pass 23 Test12= 7.16D-14 1.45D-09 XBig12= 3.51D-15 3.18D-09. 2 vectors produced by pass 24 Test12= 7.16D-14 1.45D-09 XBig12= 1.36D-15 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 547 with 69 vectors. Isotropic polarizability for W= 0.000000 89.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37022 -19.31747 -19.25645 -10.35410 -10.34804 Alpha occ. eigenvalues -- -10.29277 -10.29093 -10.28193 -10.28145 -1.30435 Alpha occ. eigenvalues -- -1.13512 -0.98485 -0.91648 -0.86539 -0.80071 Alpha occ. eigenvalues -- -0.78099 -0.71294 -0.67341 -0.61158 -0.60914 Alpha occ. eigenvalues -- -0.59373 -0.58683 -0.55258 -0.54219 -0.53092 Alpha occ. eigenvalues -- -0.51101 -0.49156 -0.47960 -0.46873 -0.45757 Alpha occ. eigenvalues -- -0.44689 -0.43710 -0.42396 -0.41093 -0.36752 Alpha occ. eigenvalues -- -0.36459 -0.35825 Alpha virt. eigenvalues -- 0.02494 0.03353 0.03825 0.04019 0.05203 Alpha virt. eigenvalues -- 0.05287 0.05748 0.05900 0.06155 0.07632 Alpha virt. eigenvalues -- 0.07950 0.08247 0.08783 0.09988 0.10681 Alpha virt. eigenvalues -- 0.11169 0.11361 0.12047 0.12118 0.12364 Alpha virt. eigenvalues -- 0.12849 0.13493 0.13733 0.13814 0.14274 Alpha virt. eigenvalues -- 0.14585 0.15021 0.15335 0.15891 0.16211 Alpha virt. eigenvalues -- 0.17169 0.17637 0.18155 0.18658 0.19052 Alpha virt. eigenvalues -- 0.19908 0.20484 0.21076 0.21619 0.21968 Alpha virt. eigenvalues -- 0.22270 0.22632 0.22909 0.23556 0.23982 Alpha virt. eigenvalues -- 0.24553 0.24994 0.25189 0.25485 0.26096 Alpha virt. eigenvalues -- 0.26403 0.26825 0.27019 0.27926 0.28158 Alpha virt. eigenvalues -- 0.29179 0.29502 0.29999 0.30465 0.30926 Alpha virt. eigenvalues -- 0.31310 0.31662 0.32003 0.32799 0.33319 Alpha virt. eigenvalues -- 0.33593 0.34339 0.34807 0.35188 0.35601 Alpha virt. eigenvalues -- 0.36219 0.36612 0.37050 0.37207 0.37577 Alpha virt. eigenvalues -- 0.37868 0.38464 0.39005 0.39219 0.39694 Alpha virt. eigenvalues -- 0.39795 0.40209 0.40662 0.41385 0.41593 Alpha virt. eigenvalues -- 0.42317 0.42355 0.42801 0.43313 0.43820 Alpha virt. eigenvalues -- 0.44221 0.45049 0.45171 0.45663 0.46234 Alpha virt. eigenvalues -- 0.46455 0.46623 0.47248 0.47574 0.47991 Alpha virt. eigenvalues -- 0.48751 0.49135 0.50318 0.51007 0.51246 Alpha virt. eigenvalues -- 0.51610 0.52024 0.52660 0.53281 0.53623 Alpha virt. eigenvalues -- 0.53666 0.54478 0.55250 0.55284 0.55849 Alpha virt. eigenvalues -- 0.56570 0.57087 0.57493 0.58103 0.59044 Alpha virt. eigenvalues -- 0.59296 0.60205 0.60624 0.60851 0.61892 Alpha virt. eigenvalues -- 0.62332 0.62793 0.63693 0.64214 0.64484 Alpha virt. eigenvalues -- 0.65373 0.66112 0.67054 0.67659 0.68211 Alpha virt. eigenvalues -- 0.69111 0.69631 0.69964 0.71359 0.71786 Alpha virt. eigenvalues -- 0.72277 0.72780 0.74109 0.74308 0.74363 Alpha virt. eigenvalues -- 0.74956 0.75753 0.76337 0.76937 0.77740 Alpha virt. eigenvalues -- 0.78782 0.79140 0.79379 0.80193 0.80289 Alpha virt. eigenvalues -- 0.81158 0.81539 0.82252 0.82618 0.83586 Alpha virt. eigenvalues -- 0.84198 0.84395 0.85276 0.85532 0.86347 Alpha virt. eigenvalues -- 0.86954 0.87188 0.87989 0.88481 0.88754 Alpha virt. eigenvalues -- 0.89416 0.89881 0.90689 0.90972 0.91652 Alpha virt. eigenvalues -- 0.92284 0.92493 0.93631 0.93988 0.94415 Alpha virt. eigenvalues -- 0.95237 0.96094 0.96478 0.96788 0.97806 Alpha virt. eigenvalues -- 0.98284 0.99243 0.99580 1.00714 1.00950 Alpha virt. eigenvalues -- 1.01342 1.01983 1.03368 1.03516 1.04112 Alpha virt. eigenvalues -- 1.04691 1.05313 1.05685 1.06159 1.06641 Alpha virt. eigenvalues -- 1.06879 1.07542 1.08106 1.09053 1.09328 Alpha virt. eigenvalues -- 1.10056 1.10775 1.11573 1.12110 1.12561 Alpha virt. eigenvalues -- 1.13161 1.13634 1.14844 1.14989 1.15748 Alpha virt. eigenvalues -- 1.16409 1.17020 1.18503 1.18845 1.19753 Alpha virt. eigenvalues -- 1.20287 1.20613 1.21306 1.22527 1.22575 Alpha virt. eigenvalues -- 1.23739 1.24044 1.24298 1.24990 1.25728 Alpha virt. eigenvalues -- 1.26575 1.28520 1.28830 1.30647 1.30858 Alpha virt. eigenvalues -- 1.31056 1.31637 1.32917 1.33508 1.34345 Alpha virt. eigenvalues -- 1.35371 1.35899 1.37286 1.38344 1.38670 Alpha virt. eigenvalues -- 1.39844 1.40345 1.41186 1.41491 1.42148 Alpha virt. eigenvalues -- 1.42902 1.43621 1.44272 1.45140 1.45858 Alpha virt. eigenvalues -- 1.46045 1.47407 1.47984 1.48314 1.49073 Alpha virt. eigenvalues -- 1.50302 1.50596 1.52278 1.52860 1.53307 Alpha virt. eigenvalues -- 1.53501 1.54535 1.55898 1.56051 1.56349 Alpha virt. eigenvalues -- 1.57357 1.57480 1.58419 1.58651 1.59071 Alpha virt. eigenvalues -- 1.60009 1.60612 1.61096 1.62305 1.62703 Alpha virt. eigenvalues -- 1.63551 1.63950 1.64812 1.65139 1.65804 Alpha virt. eigenvalues -- 1.66330 1.67009 1.67315 1.67723 1.68140 Alpha virt. eigenvalues -- 1.68627 1.70046 1.70512 1.70591 1.72103 Alpha virt. eigenvalues -- 1.73185 1.73668 1.74061 1.75323 1.76429 Alpha virt. eigenvalues -- 1.76781 1.77457 1.77980 1.78859 1.79197 Alpha virt. eigenvalues -- 1.80748 1.81350 1.81853 1.83348 1.83568 Alpha virt. eigenvalues -- 1.84797 1.86262 1.86592 1.87229 1.87692 Alpha virt. eigenvalues -- 1.87928 1.88886 1.89486 1.90500 1.91585 Alpha virt. eigenvalues -- 1.92124 1.93057 1.94021 1.94539 1.96461 Alpha virt. eigenvalues -- 1.96856 1.97903 1.99531 2.00155 2.00950 Alpha virt. eigenvalues -- 2.02101 2.02470 2.03465 2.04333 2.05218 Alpha virt. eigenvalues -- 2.06019 2.07642 2.08075 2.08713 2.09227 Alpha virt. eigenvalues -- 2.10533 2.10871 2.12169 2.12495 2.13149 Alpha virt. eigenvalues -- 2.14890 2.15806 2.16785 2.17989 2.18391 Alpha virt. eigenvalues -- 2.18711 2.19763 2.20850 2.22361 2.23305 Alpha virt. eigenvalues -- 2.23444 2.24279 2.26055 2.26917 2.27330 Alpha virt. eigenvalues -- 2.28676 2.29888 2.31232 2.32638 2.33515 Alpha virt. eigenvalues -- 2.34585 2.36330 2.36540 2.37591 2.38857 Alpha virt. eigenvalues -- 2.39763 2.42186 2.42425 2.43247 2.44773 Alpha virt. eigenvalues -- 2.47235 2.48367 2.50195 2.50520 2.51409 Alpha virt. eigenvalues -- 2.52993 2.56644 2.57129 2.58335 2.60966 Alpha virt. eigenvalues -- 2.62232 2.64430 2.65965 2.69187 2.71180 Alpha virt. eigenvalues -- 2.72207 2.72602 2.73811 2.76041 2.77449 Alpha virt. eigenvalues -- 2.79119 2.82173 2.83999 2.86970 2.89507 Alpha virt. eigenvalues -- 2.90305 2.92052 2.93567 2.95144 2.98164 Alpha virt. eigenvalues -- 2.99426 3.02367 3.02540 3.04133 3.05935 Alpha virt. eigenvalues -- 3.08007 3.11156 3.12106 3.15437 3.17146 Alpha virt. eigenvalues -- 3.22043 3.24289 3.25017 3.26916 3.28743 Alpha virt. eigenvalues -- 3.29267 3.31342 3.32580 3.33855 3.35036 Alpha virt. eigenvalues -- 3.35754 3.36742 3.38956 3.40101 3.41376 Alpha virt. eigenvalues -- 3.43081 3.43337 3.45076 3.46600 3.48632 Alpha virt. eigenvalues -- 3.49037 3.50177 3.51757 3.53046 3.53487 Alpha virt. eigenvalues -- 3.54294 3.54732 3.56256 3.56620 3.57525 Alpha virt. eigenvalues -- 3.57909 3.60155 3.61145 3.62609 3.63175 Alpha virt. eigenvalues -- 3.65106 3.66033 3.66443 3.66878 3.67670 Alpha virt. eigenvalues -- 3.69508 3.70358 3.71393 3.73880 3.74284 Alpha virt. eigenvalues -- 3.75138 3.75421 3.76258 3.76517 3.78457 Alpha virt. eigenvalues -- 3.79897 3.81315 3.81902 3.82373 3.83559 Alpha virt. eigenvalues -- 3.84936 3.87757 3.87992 3.90282 3.90765 Alpha virt. eigenvalues -- 3.91097 3.93037 3.94720 3.94875 3.95534 Alpha virt. eigenvalues -- 3.97036 3.98553 3.99905 4.01354 4.02620 Alpha virt. eigenvalues -- 4.04102 4.04803 4.05824 4.07015 4.07815 Alpha virt. eigenvalues -- 4.09032 4.10417 4.11455 4.12749 4.13065 Alpha virt. eigenvalues -- 4.14264 4.15720 4.16260 4.18135 4.19649 Alpha virt. eigenvalues -- 4.21377 4.23207 4.24326 4.26123 4.26695 Alpha virt. eigenvalues -- 4.27279 4.30056 4.30811 4.32285 4.32736 Alpha virt. eigenvalues -- 4.34550 4.36420 4.38402 4.39338 4.40031 Alpha virt. eigenvalues -- 4.41321 4.44066 4.45294 4.46582 4.47099 Alpha virt. eigenvalues -- 4.48342 4.49254 4.52497 4.52708 4.54905 Alpha virt. eigenvalues -- 4.55459 4.56181 4.57749 4.57994 4.60030 Alpha virt. eigenvalues -- 4.60661 4.62443 4.63031 4.64935 4.66782 Alpha virt. eigenvalues -- 4.67234 4.68398 4.69665 4.70836 4.71925 Alpha virt. eigenvalues -- 4.73558 4.75539 4.77301 4.77460 4.78459 Alpha virt. eigenvalues -- 4.80851 4.82323 4.84554 4.86332 4.87972 Alpha virt. eigenvalues -- 4.89490 4.91174 4.92827 4.93682 4.94409 Alpha virt. eigenvalues -- 4.98187 4.98407 5.00380 5.02798 5.03243 Alpha virt. eigenvalues -- 5.05332 5.06238 5.06502 5.08421 5.09968 Alpha virt. eigenvalues -- 5.12328 5.12476 5.13937 5.14416 5.16573 Alpha virt. eigenvalues -- 5.18227 5.19232 5.21459 5.22117 5.23979 Alpha virt. eigenvalues -- 5.24507 5.26061 5.27639 5.27968 5.28579 Alpha virt. eigenvalues -- 5.31473 5.32756 5.34380 5.36575 5.39011 Alpha virt. eigenvalues -- 5.39415 5.39944 5.41656 5.46501 5.47405 Alpha virt. eigenvalues -- 5.48826 5.49397 5.52236 5.53706 5.55454 Alpha virt. eigenvalues -- 5.57673 5.58739 5.60605 5.63060 5.65964 Alpha virt. eigenvalues -- 5.67802 5.68831 5.69839 5.75432 5.77184 Alpha virt. eigenvalues -- 5.82211 5.84021 5.85815 5.88069 5.90531 Alpha virt. eigenvalues -- 5.91197 5.91755 5.94692 5.97819 5.99295 Alpha virt. eigenvalues -- 5.99592 6.02011 6.05231 6.06110 6.08227 Alpha virt. eigenvalues -- 6.12451 6.14932 6.18619 6.20754 6.21243 Alpha virt. eigenvalues -- 6.25464 6.35663 6.41568 6.43177 6.45478 Alpha virt. eigenvalues -- 6.47250 6.50403 6.55455 6.57621 6.60296 Alpha virt. eigenvalues -- 6.62156 6.63741 6.65291 6.67067 6.68400 Alpha virt. eigenvalues -- 6.70057 6.74824 6.75112 6.77579 6.78591 Alpha virt. eigenvalues -- 6.79677 6.88195 6.91746 6.95083 7.05841 Alpha virt. eigenvalues -- 7.09072 7.10296 7.17414 7.18254 7.23583 Alpha virt. eigenvalues -- 7.24398 7.27141 7.33610 7.37129 7.43788 Alpha virt. eigenvalues -- 7.55172 7.66383 7.76185 7.92217 7.97132 Alpha virt. eigenvalues -- 8.25309 8.33533 13.24405 14.76451 16.73688 Alpha virt. eigenvalues -- 17.35286 17.67248 17.76904 18.03911 18.47629 Alpha virt. eigenvalues -- 19.40093 Beta occ. eigenvalues -- -19.36129 -19.30070 -19.25645 -10.35409 -10.34839 Beta occ. eigenvalues -- -10.29278 -10.29063 -10.28193 -10.28145 -1.27602 Beta occ. eigenvalues -- -1.13512 -0.95670 -0.91253 -0.85933 -0.80070 Beta occ. eigenvalues -- -0.77440 -0.70698 -0.67270 -0.60558 -0.59377 Beta occ. eigenvalues -- -0.58657 -0.56263 -0.54600 -0.52908 -0.52176 Beta occ. eigenvalues -- -0.51039 -0.48827 -0.46730 -0.45901 -0.45558 Beta occ. eigenvalues -- -0.43982 -0.43501 -0.42200 -0.40624 -0.36667 Beta occ. eigenvalues -- -0.34547 Beta virt. eigenvalues -- -0.02762 0.02499 0.03392 0.03834 0.04039 Beta virt. eigenvalues -- 0.05209 0.05365 0.05746 0.05916 0.06214 Beta virt. eigenvalues -- 0.07714 0.07973 0.08291 0.08840 0.10004 Beta virt. eigenvalues -- 0.10691 0.11204 0.11355 0.12071 0.12151 Beta virt. eigenvalues -- 0.12367 0.12914 0.13609 0.13755 0.13839 Beta virt. eigenvalues -- 0.14306 0.14610 0.15043 0.15486 0.15892 Beta virt. eigenvalues -- 0.16377 0.17298 0.17680 0.18177 0.18765 Beta virt. eigenvalues -- 0.19111 0.19954 0.20510 0.21164 0.21655 Beta virt. eigenvalues -- 0.22051 0.22267 0.22743 0.23037 0.23612 Beta virt. eigenvalues -- 0.24311 0.24673 0.25099 0.25271 0.25716 Beta virt. eigenvalues -- 0.26300 0.26500 0.26971 0.27119 0.28033 Beta virt. eigenvalues -- 0.28295 0.29264 0.29712 0.30115 0.30491 Beta virt. eigenvalues -- 0.30957 0.31406 0.31764 0.32066 0.32837 Beta virt. eigenvalues -- 0.33422 0.33644 0.34377 0.34834 0.35249 Beta virt. eigenvalues -- 0.35618 0.36229 0.36637 0.37069 0.37223 Beta virt. eigenvalues -- 0.37590 0.37919 0.38493 0.39024 0.39236 Beta virt. eigenvalues -- 0.39719 0.39848 0.40215 0.40690 0.41402 Beta virt. eigenvalues -- 0.41610 0.42321 0.42382 0.42817 0.43357 Beta virt. eigenvalues -- 0.43845 0.44234 0.45073 0.45230 0.45728 Beta virt. eigenvalues -- 0.46273 0.46484 0.46636 0.47264 0.47629 Beta virt. eigenvalues -- 0.47997 0.48811 0.49172 0.50321 0.51030 Beta virt. eigenvalues -- 0.51278 0.51615 0.52073 0.52686 0.53284 Beta virt. eigenvalues -- 0.53655 0.53674 0.54503 0.55299 0.55326 Beta virt. eigenvalues -- 0.55909 0.56588 0.57106 0.57512 0.58131 Beta virt. eigenvalues -- 0.59088 0.59338 0.60245 0.60700 0.60860 Beta virt. eigenvalues -- 0.61913 0.62391 0.62834 0.63760 0.64264 Beta virt. eigenvalues -- 0.64540 0.65405 0.66140 0.67104 0.67763 Beta virt. eigenvalues -- 0.68269 0.69145 0.69689 0.70001 0.71382 Beta virt. eigenvalues -- 0.71824 0.72324 0.72824 0.74141 0.74358 Beta virt. eigenvalues -- 0.74469 0.75070 0.75913 0.76408 0.76975 Beta virt. eigenvalues -- 0.77824 0.78852 0.79260 0.79436 0.80243 Beta virt. eigenvalues -- 0.80407 0.81212 0.81760 0.82543 0.82719 Beta virt. eigenvalues -- 0.83676 0.84278 0.84573 0.85313 0.85574 Beta virt. eigenvalues -- 0.86484 0.87090 0.87255 0.88032 0.88576 Beta virt. eigenvalues -- 0.88832 0.89470 0.90063 0.90812 0.91044 Beta virt. eigenvalues -- 0.91689 0.92330 0.92605 0.93726 0.94105 Beta virt. eigenvalues -- 0.94485 0.95278 0.96152 0.96538 0.96823 Beta virt. eigenvalues -- 0.97874 0.98315 0.99299 0.99644 1.00778 Beta virt. eigenvalues -- 1.00968 1.01410 1.02180 1.03405 1.03584 Beta virt. eigenvalues -- 1.04191 1.04772 1.05444 1.05818 1.06292 Beta virt. eigenvalues -- 1.06676 1.06925 1.07570 1.08190 1.09108 Beta virt. eigenvalues -- 1.09417 1.10153 1.10878 1.11588 1.12162 Beta virt. eigenvalues -- 1.12588 1.13229 1.13713 1.14927 1.15008 Beta virt. eigenvalues -- 1.15818 1.16451 1.17083 1.18559 1.18886 Beta virt. eigenvalues -- 1.19789 1.20330 1.20627 1.21348 1.22575 Beta virt. eigenvalues -- 1.22681 1.23783 1.24081 1.24386 1.25057 Beta virt. eigenvalues -- 1.25753 1.26735 1.28529 1.28916 1.30793 Beta virt. eigenvalues -- 1.30874 1.31096 1.31651 1.33019 1.33549 Beta virt. eigenvalues -- 1.34388 1.35386 1.35932 1.37305 1.38370 Beta virt. eigenvalues -- 1.38777 1.39959 1.40529 1.41272 1.41559 Beta virt. eigenvalues -- 1.42225 1.43070 1.43677 1.44303 1.45176 Beta virt. eigenvalues -- 1.45883 1.46066 1.47502 1.48065 1.48378 Beta virt. eigenvalues -- 1.49179 1.50337 1.50612 1.52328 1.52922 Beta virt. eigenvalues -- 1.53366 1.53557 1.54580 1.55978 1.56190 Beta virt. eigenvalues -- 1.56391 1.57430 1.57514 1.58452 1.58704 Beta virt. eigenvalues -- 1.59128 1.60019 1.60693 1.61133 1.62351 Beta virt. eigenvalues -- 1.62737 1.63590 1.64078 1.64833 1.65168 Beta virt. eigenvalues -- 1.65865 1.66358 1.67042 1.67356 1.67741 Beta virt. eigenvalues -- 1.68174 1.68725 1.70115 1.70582 1.70653 Beta virt. eigenvalues -- 1.72185 1.73218 1.73773 1.74080 1.75343 Beta virt. eigenvalues -- 1.76472 1.76815 1.77539 1.78006 1.78943 Beta virt. eigenvalues -- 1.79235 1.80787 1.81462 1.81938 1.83392 Beta virt. eigenvalues -- 1.83635 1.84836 1.86429 1.86661 1.87503 Beta virt. eigenvalues -- 1.87800 1.88094 1.88899 1.89601 1.90553 Beta virt. eigenvalues -- 1.91622 1.92253 1.93185 1.94174 1.94710 Beta virt. eigenvalues -- 1.96532 1.96971 1.97963 1.99590 2.00378 Beta virt. eigenvalues -- 2.01055 2.02462 2.02602 2.03622 2.04468 Beta virt. eigenvalues -- 2.05492 2.06125 2.07743 2.08372 2.08779 Beta virt. eigenvalues -- 2.09637 2.10857 2.11378 2.12543 2.13013 Beta virt. eigenvalues -- 2.13334 2.15231 2.16011 2.17644 2.18218 Beta virt. eigenvalues -- 2.18516 2.19020 2.20038 2.21003 2.22645 Beta virt. eigenvalues -- 2.23650 2.23811 2.24566 2.26403 2.27342 Beta virt. eigenvalues -- 2.27715 2.29306 2.30052 2.31423 2.32778 Beta virt. eigenvalues -- 2.33690 2.34830 2.36666 2.36830 2.37718 Beta virt. eigenvalues -- 2.38982 2.40020 2.42426 2.42785 2.43488 Beta virt. eigenvalues -- 2.44985 2.47556 2.48621 2.50369 2.50653 Beta virt. eigenvalues -- 2.51575 2.53203 2.56865 2.57310 2.58582 Beta virt. eigenvalues -- 2.61300 2.62420 2.64634 2.66027 2.69406 Beta virt. eigenvalues -- 2.71453 2.72299 2.72853 2.74145 2.76336 Beta virt. eigenvalues -- 2.77623 2.79441 2.82412 2.84277 2.87216 Beta virt. eigenvalues -- 2.89829 2.90636 2.92200 2.94006 2.95498 Beta virt. eigenvalues -- 2.98347 2.99764 3.02493 3.03138 3.04174 Beta virt. eigenvalues -- 3.06024 3.08089 3.11349 3.12227 3.15595 Beta virt. eigenvalues -- 3.18077 3.22137 3.24470 3.25145 3.27328 Beta virt. eigenvalues -- 3.28778 3.29506 3.31600 3.32671 3.33924 Beta virt. eigenvalues -- 3.35063 3.35928 3.37342 3.38996 3.40215 Beta virt. eigenvalues -- 3.41440 3.43131 3.43369 3.45342 3.46692 Beta virt. eigenvalues -- 3.48734 3.49071 3.50300 3.51873 3.53079 Beta virt. eigenvalues -- 3.53584 3.54309 3.54811 3.56290 3.56635 Beta virt. eigenvalues -- 3.57591 3.57960 3.60198 3.61196 3.62633 Beta virt. eigenvalues -- 3.63193 3.65121 3.66078 3.66482 3.66908 Beta virt. eigenvalues -- 3.67688 3.69527 3.70397 3.71455 3.73920 Beta virt. eigenvalues -- 3.74331 3.75250 3.75458 3.76283 3.76573 Beta virt. eigenvalues -- 3.78505 3.79921 3.81327 3.81972 3.82385 Beta virt. eigenvalues -- 3.83633 3.84977 3.87815 3.88022 3.90354 Beta virt. eigenvalues -- 3.90796 3.91134 3.93080 3.94793 3.94915 Beta virt. eigenvalues -- 3.95567 3.97076 3.98646 3.99990 4.01473 Beta virt. eigenvalues -- 4.02724 4.04180 4.04874 4.05878 4.07046 Beta virt. eigenvalues -- 4.07844 4.09168 4.10449 4.11499 4.12768 Beta virt. eigenvalues -- 4.13085 4.14370 4.15868 4.16717 4.18192 Beta virt. eigenvalues -- 4.19728 4.21434 4.23243 4.24375 4.26278 Beta virt. eigenvalues -- 4.27084 4.27424 4.30132 4.31168 4.32520 Beta virt. eigenvalues -- 4.33066 4.35799 4.37210 4.38553 4.39658 Beta virt. eigenvalues -- 4.40976 4.41405 4.44278 4.45420 4.46665 Beta virt. eigenvalues -- 4.47160 4.48419 4.49586 4.52646 4.53053 Beta virt. eigenvalues -- 4.55092 4.55512 4.56227 4.57837 4.58208 Beta virt. eigenvalues -- 4.60169 4.60708 4.62621 4.63166 4.65059 Beta virt. eigenvalues -- 4.66826 4.67374 4.68471 4.69855 4.71705 Beta virt. eigenvalues -- 4.72132 4.74085 4.75588 4.77374 4.77898 Beta virt. eigenvalues -- 4.78497 4.80982 4.82568 4.84608 4.86353 Beta virt. eigenvalues -- 4.87987 4.89518 4.91218 4.92905 4.93719 Beta virt. eigenvalues -- 4.94571 4.98308 4.98521 5.00424 5.02884 Beta virt. eigenvalues -- 5.03304 5.05481 5.06305 5.06539 5.08460 Beta virt. eigenvalues -- 5.10006 5.12422 5.12578 5.13990 5.14486 Beta virt. eigenvalues -- 5.16603 5.18264 5.19271 5.21516 5.22155 Beta virt. eigenvalues -- 5.24009 5.24524 5.26100 5.27670 5.27993 Beta virt. eigenvalues -- 5.28615 5.31537 5.32797 5.34404 5.36599 Beta virt. eigenvalues -- 5.39041 5.39436 5.39984 5.41686 5.46523 Beta virt. eigenvalues -- 5.47472 5.48856 5.49415 5.52296 5.53743 Beta virt. eigenvalues -- 5.55543 5.57751 5.58843 5.60860 5.63104 Beta virt. eigenvalues -- 5.66055 5.67827 5.69233 5.69910 5.75625 Beta virt. eigenvalues -- 5.77238 5.82305 5.84048 5.86679 5.89477 Beta virt. eigenvalues -- 5.90748 5.91302 5.92188 5.95013 5.97940 Beta virt. eigenvalues -- 5.99509 6.00042 6.02049 6.05547 6.06737 Beta virt. eigenvalues -- 6.08338 6.12803 6.15163 6.20341 6.22539 Beta virt. eigenvalues -- 6.24516 6.28960 6.36135 6.41810 6.45047 Beta virt. eigenvalues -- 6.46850 6.48432 6.51434 6.55500 6.59269 Beta virt. eigenvalues -- 6.61069 6.62864 6.64538 6.65620 6.67315 Beta virt. eigenvalues -- 6.70067 6.70392 6.74968 6.77886 6.79036 Beta virt. eigenvalues -- 6.81742 6.83869 6.89741 6.95351 6.98106 Beta virt. eigenvalues -- 7.05855 7.09171 7.14492 7.18213 7.19405 Beta virt. eigenvalues -- 7.25173 7.26529 7.27438 7.34933 7.37148 Beta virt. eigenvalues -- 7.46897 7.55179 7.66388 7.77160 7.93488 Beta virt. eigenvalues -- 7.97148 8.26346 8.33536 13.27341 14.77877 Beta virt. eigenvalues -- 16.73688 17.35288 17.67256 17.76899 18.03921 Beta virt. eigenvalues -- 18.47639 19.40095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.406373 0.472591 0.011797 -0.016347 -0.037338 -0.029936 2 C 0.472591 6.860903 0.435650 0.432504 -0.365403 0.021951 3 H 0.011797 0.435650 0.358257 0.005666 -0.014066 -0.027617 4 H -0.016347 0.432504 0.005666 0.376551 -0.062299 0.022858 5 C -0.037338 -0.365403 -0.014066 -0.062299 6.313278 -0.778261 6 C -0.029936 0.021951 -0.027617 0.022858 -0.778261 6.682350 7 H -0.013517 0.012877 -0.003698 0.004028 -0.176973 0.491489 8 H -0.034722 -0.138742 -0.012614 -0.005547 -0.111173 0.428158 9 C 0.003493 -0.032435 0.003014 -0.001464 0.122012 -0.102956 10 H 0.001799 0.008685 0.001039 -0.000249 0.010211 0.009026 11 H 0.000293 -0.003526 0.000224 -0.000095 -0.000842 -0.043715 12 C -0.000449 -0.016684 0.000543 -0.000317 -0.035947 -0.036163 13 H 0.000185 0.000699 0.000221 0.000004 0.003881 -0.027290 14 H -0.000092 -0.001082 0.000142 -0.000049 0.015757 0.006665 15 C -0.010347 -0.080766 -0.016792 -0.023204 -0.243709 -0.037037 16 H -0.004292 -0.045411 -0.010912 0.001510 0.006611 0.018308 17 H 0.000381 -0.005742 0.002849 -0.005312 -0.011608 -0.101987 18 H -0.000705 -0.026465 -0.003862 -0.006905 -0.131864 0.029800 19 O 0.012580 0.065561 0.000125 0.002701 -0.708335 0.150599 20 H 0.009472 -0.017723 -0.004085 -0.003725 0.074373 -0.052570 21 O 0.000062 0.000512 -0.000165 0.000083 -0.008646 0.005713 22 O 0.000049 0.000509 0.000011 0.000027 0.002795 -0.014136 7 8 9 10 11 12 1 H -0.013517 -0.034722 0.003493 0.001799 0.000293 -0.000449 2 C 0.012877 -0.138742 -0.032435 0.008685 -0.003526 -0.016684 3 H -0.003698 -0.012614 0.003014 0.001039 0.000224 0.000543 4 H 0.004028 -0.005547 -0.001464 -0.000249 -0.000095 -0.000317 5 C -0.176973 -0.111173 0.122012 0.010211 -0.000842 -0.035947 6 C 0.491489 0.428158 -0.102956 0.009026 -0.043715 -0.036163 7 H 0.560528 -0.004928 -0.112380 0.032093 -0.028187 -0.056215 8 H -0.004928 0.593499 -0.111059 -0.022390 0.007751 0.004301 9 C -0.112380 -0.111059 6.005105 0.255177 0.402019 -0.175795 10 H 0.032093 -0.022390 0.255177 0.622757 -0.033393 -0.059706 11 H -0.028187 0.007751 0.402019 -0.033393 0.521904 -0.008443 12 C -0.056215 0.004301 -0.175795 -0.059706 -0.008443 6.129633 13 H -0.007407 -0.021766 -0.000777 -0.022985 0.005451 0.383445 14 H -0.003455 -0.002494 -0.006595 0.011573 -0.027267 0.323577 15 C -0.025417 0.050790 -0.019456 -0.021636 -0.007025 -0.001089 16 H 0.002309 0.011290 -0.004865 -0.002570 -0.001662 0.003000 17 H -0.018325 0.003357 0.020508 -0.007990 -0.005241 0.002534 18 H 0.002936 0.002597 0.004039 -0.001554 0.003238 0.000132 19 O 0.039039 -0.006798 -0.000037 -0.005078 0.006217 0.004507 20 H -0.004352 0.001478 0.008985 -0.003597 -0.001001 0.000139 21 O 0.003612 0.005438 0.083900 -0.037434 0.016430 -0.106048 22 O 0.000561 -0.004531 0.025615 -0.024529 -0.028284 -0.043918 13 14 15 16 17 18 1 H 0.000185 -0.000092 -0.010347 -0.004292 0.000381 -0.000705 2 C 0.000699 -0.001082 -0.080766 -0.045411 -0.005742 -0.026465 3 H 0.000221 0.000142 -0.016792 -0.010912 0.002849 -0.003862 4 H 0.000004 -0.000049 -0.023204 0.001510 -0.005312 -0.006905 5 C 0.003881 0.015757 -0.243709 0.006611 -0.011608 -0.131864 6 C -0.027290 0.006665 -0.037037 0.018308 -0.101987 0.029800 7 H -0.007407 -0.003455 -0.025417 0.002309 -0.018325 0.002936 8 H -0.021766 -0.002494 0.050790 0.011290 0.003357 0.002597 9 C -0.000777 -0.006595 -0.019456 -0.004865 0.020508 0.004039 10 H -0.022985 0.011573 -0.021636 -0.002570 -0.007990 -0.001554 11 H 0.005451 -0.027267 -0.007025 -0.001662 -0.005241 0.003238 12 C 0.383445 0.323577 -0.001089 0.003000 0.002534 0.000132 13 H 0.455450 -0.042645 0.001877 -0.000132 0.000278 0.000174 14 H -0.042645 0.436494 0.001867 0.000157 -0.000066 -0.000066 15 C 0.001877 0.001867 6.467158 0.367101 0.405346 0.469165 16 H -0.000132 0.000157 0.367101 0.372051 -0.012784 -0.003881 17 H 0.000278 -0.000066 0.405346 -0.012784 0.450184 -0.021746 18 H 0.000174 -0.000066 0.469165 -0.003881 -0.021746 0.424618 19 O -0.000871 -0.000817 0.059908 -0.000860 0.025310 0.007414 20 H 0.000052 0.000017 0.007370 0.000456 0.015531 -0.004429 21 O 0.034292 -0.048621 -0.000906 0.000211 -0.000214 -0.000125 22 O 0.006024 0.022182 0.000827 -0.000050 0.000527 0.000152 19 20 21 22 1 H 0.012580 0.009472 0.000062 0.000049 2 C 0.065561 -0.017723 0.000512 0.000509 3 H 0.000125 -0.004085 -0.000165 0.000011 4 H 0.002701 -0.003725 0.000083 0.000027 5 C -0.708335 0.074373 -0.008646 0.002795 6 C 0.150599 -0.052570 0.005713 -0.014136 7 H 0.039039 -0.004352 0.003612 0.000561 8 H -0.006798 0.001478 0.005438 -0.004531 9 C -0.000037 0.008985 0.083900 0.025615 10 H -0.005078 -0.003597 -0.037434 -0.024529 11 H 0.006217 -0.001001 0.016430 -0.028284 12 C 0.004507 0.000139 -0.106048 -0.043918 13 H -0.000871 0.000052 0.034292 0.006024 14 H -0.000817 0.000017 -0.048621 0.022182 15 C 0.059908 0.007370 -0.000906 0.000827 16 H -0.000860 0.000456 0.000211 -0.000050 17 H 0.025310 0.015531 -0.000214 0.000527 18 H 0.007414 -0.004429 -0.000125 0.000152 19 O 8.999672 0.141274 0.000549 -0.000312 20 H 0.141274 0.748414 -0.000203 0.000106 21 O 0.000549 -0.000203 8.547584 -0.280937 22 O -0.000312 0.000106 -0.280937 8.681176 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000655 0.000363 0.000356 -0.000746 -0.002877 0.001856 2 C 0.000363 -0.002465 0.000943 -0.001729 -0.005062 0.002459 3 H 0.000356 0.000943 0.000849 -0.001010 -0.002951 0.002372 4 H -0.000746 -0.001729 -0.001010 0.002355 0.004068 -0.002380 5 C -0.002877 -0.005062 -0.002951 0.004068 0.006249 -0.028003 6 C 0.001856 0.002459 0.002372 -0.002380 -0.028003 0.044934 7 H -0.001208 -0.005887 -0.001958 0.001159 0.015124 -0.028735 8 H 0.001263 0.004828 0.000992 -0.000957 -0.000649 0.014574 9 C -0.000053 0.005170 0.000292 0.000271 0.006297 -0.001375 10 H -0.000318 -0.001972 -0.000177 0.000108 -0.002426 -0.012990 11 H -0.000026 -0.000814 -0.000108 0.000044 0.002183 -0.000428 12 C 0.000013 -0.001073 0.000011 -0.000059 0.008395 0.003772 13 H -0.000072 -0.000327 -0.000004 -0.000014 -0.000617 -0.003080 14 H 0.000041 0.000535 0.000003 0.000021 -0.001979 -0.000996 15 C -0.000017 0.000677 -0.000140 0.000487 0.000408 0.001415 16 H 0.000029 0.000885 0.000046 -0.000053 0.001716 0.001203 17 H -0.000013 0.000763 0.000043 -0.000072 0.005367 0.000850 18 H 0.000248 0.000415 0.000252 -0.000691 -0.004152 0.001927 19 O 0.000105 0.000727 0.000003 -0.000156 0.001416 -0.000300 20 H 0.000368 0.001573 0.000215 -0.000753 -0.003612 0.003474 21 O 0.000000 -0.000198 -0.000005 -0.000013 0.000277 -0.000359 22 O 0.000017 0.000226 0.000021 0.000003 0.000800 -0.000539 7 8 9 10 11 12 1 H -0.001208 0.001263 -0.000053 -0.000318 -0.000026 0.000013 2 C -0.005887 0.004828 0.005170 -0.001972 -0.000814 -0.001073 3 H -0.001958 0.000992 0.000292 -0.000177 -0.000108 0.000011 4 H 0.001159 -0.000957 0.000271 0.000108 0.000044 -0.000059 5 C 0.015124 -0.000649 0.006297 -0.002426 0.002183 0.008395 6 C -0.028735 0.014574 -0.001375 -0.012990 -0.000428 0.003772 7 H 0.025901 -0.008884 -0.012976 0.004359 0.003931 0.011794 8 H -0.008884 0.003960 -0.005311 -0.000951 -0.001813 -0.007148 9 C -0.012976 -0.005311 0.100881 -0.043029 -0.005440 -0.013226 10 H 0.004359 -0.000951 -0.043029 0.022716 0.005422 0.023567 11 H 0.003931 -0.001813 -0.005440 0.005422 0.003359 -0.006511 12 C 0.011794 -0.007148 -0.013226 0.023567 -0.006511 -0.055474 13 H 0.001449 -0.001431 -0.009499 0.001921 0.001273 0.014879 14 H -0.004217 0.002749 0.006826 -0.007625 0.000122 0.012668 15 C 0.000674 -0.000626 -0.001360 0.000728 0.000191 0.000258 16 H -0.000128 -0.000216 -0.001619 0.000178 -0.000376 -0.000344 17 H 0.001559 -0.000702 -0.005154 0.001802 -0.000339 -0.000218 18 H -0.000835 0.000326 0.000445 -0.000389 0.000183 0.000056 19 O 0.001074 -0.001469 -0.001801 0.001293 0.000554 0.000288 20 H -0.000757 0.000812 -0.001776 -0.000665 -0.000267 -0.000271 21 O 0.000280 -0.000463 -0.014120 0.024661 -0.002264 -0.019315 22 O -0.000329 0.000280 0.006950 -0.010249 0.002680 0.017248 13 14 15 16 17 18 1 H -0.000072 0.000041 -0.000017 0.000029 -0.000013 0.000248 2 C -0.000327 0.000535 0.000677 0.000885 0.000763 0.000415 3 H -0.000004 0.000003 -0.000140 0.000046 0.000043 0.000252 4 H -0.000014 0.000021 0.000487 -0.000053 -0.000072 -0.000691 5 C -0.000617 -0.001979 0.000408 0.001716 0.005367 -0.004152 6 C -0.003080 -0.000996 0.001415 0.001203 0.000850 0.001927 7 H 0.001449 -0.004217 0.000674 -0.000128 0.001559 -0.000835 8 H -0.001431 0.002749 -0.000626 -0.000216 -0.000702 0.000326 9 C -0.009499 0.006826 -0.001360 -0.001619 -0.005154 0.000445 10 H 0.001921 -0.007625 0.000728 0.000178 0.001802 -0.000389 11 H 0.001273 0.000122 0.000191 -0.000376 -0.000339 0.000183 12 C 0.014879 0.012668 0.000258 -0.000344 -0.000218 0.000056 13 H 0.004630 -0.002840 0.000102 -0.000006 0.000042 -0.000002 14 H -0.002840 -0.003603 -0.000298 0.000079 0.000071 -0.000023 15 C 0.000102 -0.000298 -0.000443 0.000458 -0.000632 -0.000910 16 H -0.000006 0.000079 0.000458 -0.000955 -0.000996 0.000469 17 H 0.000042 0.000071 -0.000632 -0.000996 -0.001256 -0.000027 18 H -0.000002 -0.000023 -0.000910 0.000469 -0.000027 0.001270 19 O 0.000120 -0.000263 -0.000060 -0.000262 -0.000644 0.000336 20 H 0.000020 0.000027 -0.000659 -0.000149 -0.000327 0.001132 21 O -0.004433 0.005090 0.000192 -0.000043 -0.000165 0.000020 22 O 0.002508 -0.010568 -0.000272 -0.000066 -0.000034 0.000003 19 20 21 22 1 H 0.000105 0.000368 0.000000 0.000017 2 C 0.000727 0.001573 -0.000198 0.000226 3 H 0.000003 0.000215 -0.000005 0.000021 4 H -0.000156 -0.000753 -0.000013 0.000003 5 C 0.001416 -0.003612 0.000277 0.000800 6 C -0.000300 0.003474 -0.000359 -0.000539 7 H 0.001074 -0.000757 0.000280 -0.000329 8 H -0.001469 0.000812 -0.000463 0.000280 9 C -0.001801 -0.001776 -0.014120 0.006950 10 H 0.001293 -0.000665 0.024661 -0.010249 11 H 0.000554 -0.000267 -0.002264 0.002680 12 C 0.000288 -0.000271 -0.019315 0.017248 13 H 0.000120 0.000020 -0.004433 0.002508 14 H -0.000263 0.000027 0.005090 -0.010568 15 C -0.000060 -0.000659 0.000192 -0.000272 16 H -0.000262 -0.000149 -0.000043 -0.000066 17 H -0.000644 -0.000327 -0.000165 -0.000034 18 H 0.000336 0.001132 0.000020 0.000003 19 O 0.000238 -0.001046 0.000424 -0.000209 20 H -0.001046 0.002586 -0.000079 0.000019 21 O 0.000424 -0.000079 0.457962 -0.155588 22 O -0.000209 0.000019 -0.155588 0.847225 Mulliken charges and spin densities: 1 2 1 H 0.228672 -0.000015 2 C -1.578462 0.000038 3 H 0.274273 0.000047 4 H 0.279581 -0.000118 5 C 2.137548 -0.000030 6 C -0.615249 -0.000348 7 H 0.305383 0.001391 8 H 0.368106 -0.000836 9 C -0.366048 0.010394 10 H 0.290752 0.005962 11 H 0.225157 0.001557 12 C -0.311034 -0.010692 13 H 0.231842 0.004619 14 H 0.314818 -0.004179 15 C -1.344025 0.000172 16 H 0.304416 -0.000151 17 H 0.264210 -0.000081 18 H 0.257336 0.000053 19 O -0.792347 0.000368 20 H 0.084019 -0.000136 21 O -0.215086 0.291860 22 O -0.343863 0.700126 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.795935 -0.000048 5 C 2.137548 -0.000030 6 C 0.058240 0.000207 9 C 0.149861 0.017912 12 C 0.235626 -0.010252 15 C -0.518062 -0.000008 19 O -0.708328 0.000232 21 O -0.215086 0.291860 22 O -0.343863 0.700126 APT charges: 1 1 H -0.005288 2 C -0.017560 3 H -0.003111 4 H -0.027983 5 C 0.512423 6 C 0.063602 7 H -0.023470 8 H -0.026353 9 C 0.001249 10 H 0.011182 11 H -0.003210 12 C 0.420248 13 H -0.012309 14 H -0.021626 15 C -0.028273 16 H -0.000734 17 H 0.001051 18 H -0.021988 19 O -0.630090 20 H 0.233434 21 O -0.308468 22 O -0.112726 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.053941 5 C 0.512423 6 C 0.013778 9 C 0.009221 12 C 0.386313 15 C -0.049944 19 O -0.396656 21 O -0.308468 22 O -0.112726 Electronic spatial extent (au): = 1853.5282 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6604 Y= -0.7339 Z= -1.0590 Tot= 3.8806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.2677 YY= -55.4346 ZZ= -56.3061 XY= -6.7714 XZ= -1.3361 YZ= 1.8944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9316 YY= 2.9015 ZZ= 2.0300 XY= -6.7714 XZ= -1.3361 YZ= 1.8944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -54.3901 YYY= -2.5727 ZZZ= 4.0884 XYY= 6.4276 XXY= -8.2918 XXZ= 8.0968 XZZ= 2.7677 YZZ= 2.9648 YYZ= 2.6933 XYZ= -1.9283 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1942.3879 YYYY= -298.8091 ZZZZ= -206.1335 XXXY= -60.2850 XXXZ= -59.8173 YYYX= 4.2915 YYYZ= -3.2461 ZZZX= -18.7515 ZZZY= 2.0568 XXYY= -357.4870 XXZZ= -321.2921 YYZZ= -89.0061 XXYZ= 14.2697 YYXZ= -2.1659 ZZXY= -6.4716 N-N= 4.809518548283D+02 E-N=-2.042032014778D+03 KE= 4.593178580744D+02 Exact polarizability: 103.560 3.998 86.501 -0.360 -0.826 79.208 Approx polarizability: 93.843 3.599 95.326 -1.604 -3.264 91.651 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.01224 -0.00437 -0.00408 2 C(13) 0.00005 0.06100 0.02176 0.02035 3 H(1) 0.00000 0.00639 0.00228 0.00213 4 H(1) 0.00002 0.10342 0.03690 0.03450 5 C(13) 0.00036 0.40852 0.14577 0.13627 6 C(13) -0.00083 -0.93738 -0.33448 -0.31268 7 H(1) 0.00004 0.15865 0.05661 0.05292 8 H(1) 0.00013 0.57699 0.20588 0.19246 9 C(13) 0.00627 7.05357 2.51689 2.35282 10 H(1) -0.00021 -0.91962 -0.32814 -0.30675 11 H(1) -0.00016 -0.70188 -0.25045 -0.23412 12 C(13) -0.01108 -12.45607 -4.44464 -4.15490 13 H(1) 0.00034 1.54105 0.54989 0.51404 14 H(1) 0.00321 14.34771 5.11962 4.78588 15 C(13) 0.00005 0.05670 0.02023 0.01891 16 H(1) 0.00000 -0.00235 -0.00084 -0.00078 17 H(1) 0.00000 0.02016 0.00719 0.00672 18 H(1) 0.00000 -0.01533 -0.00547 -0.00511 19 O(17) -0.00006 0.03409 0.01217 0.01137 20 H(1) 0.00000 -0.00652 -0.00233 -0.00217 21 O(17) 0.04089 -24.78750 -8.84480 -8.26822 22 O(17) 0.03966 -24.03986 -8.57802 -8.01884 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000813 -0.000317 -0.000496 2 Atom 0.001143 -0.000535 -0.000608 3 Atom 0.000858 -0.000487 -0.000371 4 Atom 0.000740 -0.000360 -0.000380 5 Atom 0.002660 -0.001343 -0.001317 6 Atom 0.003874 -0.002080 -0.001794 7 Atom 0.002565 -0.001614 -0.000951 8 Atom 0.002156 -0.000482 -0.001674 9 Atom 0.017881 0.000026 -0.017906 10 Atom 0.006551 -0.005237 -0.001314 11 Atom 0.013359 -0.005251 -0.008108 12 Atom 0.011159 -0.000613 -0.010545 13 Atom 0.000949 0.006795 -0.007744 14 Atom 0.000815 0.000122 -0.000936 15 Atom 0.001821 -0.000847 -0.000974 16 Atom 0.001498 -0.000742 -0.000756 17 Atom 0.002179 -0.000793 -0.001386 18 Atom 0.001031 -0.000452 -0.000579 19 Atom 0.001560 -0.000839 -0.000721 20 Atom 0.001018 -0.000585 -0.000433 21 Atom -0.018332 0.003279 0.015053 22 Atom -0.031793 0.014157 0.017636 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000448 0.000108 0.000033 2 Atom 0.000395 0.000236 0.000056 3 Atom 0.000209 0.000401 0.000061 4 Atom 0.000096 0.000044 0.000014 5 Atom 0.000062 -0.000338 0.000053 6 Atom 0.001661 0.001504 0.000286 7 Atom 0.001107 0.001761 0.000501 8 Atom 0.002090 0.000270 0.000212 9 Atom -0.016671 0.000930 -0.001386 10 Atom 0.000372 -0.005685 0.000207 11 Atom -0.002490 0.001087 -0.001669 12 Atom 0.011608 0.006686 0.001528 13 Atom 0.011680 -0.000717 0.000407 14 Atom 0.010197 0.010059 0.007750 15 Atom -0.000585 0.000200 -0.000027 16 Atom -0.000612 0.000635 -0.000194 17 Atom -0.001282 -0.000271 0.000095 18 Atom -0.000397 -0.000014 0.000003 19 Atom 0.000257 -0.000695 -0.000084 20 Atom 0.000053 -0.000487 -0.000018 21 Atom -0.789401 -0.796836 0.870434 22 Atom -1.504860 -1.476175 1.533170 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0005 -0.269 -0.096 -0.090 -0.1156 0.1023 0.9880 1 H(1) Bbb -0.0005 -0.252 -0.090 -0.084 -0.3161 0.9392 -0.1342 Bcc 0.0010 0.522 0.186 0.174 0.9417 0.3278 0.0763 Baa -0.0006 -0.086 -0.031 -0.029 -0.0827 -0.2096 0.9743 2 C(13) Bbb -0.0006 -0.084 -0.030 -0.028 -0.2382 0.9534 0.1849 Bcc 0.0013 0.169 0.060 0.057 0.9677 0.2168 0.1288 Baa -0.0005 -0.277 -0.099 -0.092 -0.1462 0.9892 -0.0134 3 H(1) Bbb -0.0005 -0.262 -0.093 -0.087 -0.2812 -0.0286 0.9592 Bcc 0.0010 0.538 0.192 0.180 0.9485 0.1440 0.2823 Baa -0.0004 -0.207 -0.074 -0.069 0.0049 -0.4644 0.8856 4 H(1) Bbb -0.0004 -0.194 -0.069 -0.065 -0.0954 0.8814 0.4627 Bcc 0.0008 0.400 0.143 0.134 0.9954 0.0867 0.0400 Baa -0.0014 -0.188 -0.067 -0.063 0.0696 -0.7035 0.7073 5 C(13) Bbb -0.0013 -0.173 -0.062 -0.058 0.0488 0.7106 0.7019 Bcc 0.0027 0.361 0.129 0.120 0.9964 0.0143 -0.0838 Baa -0.0025 -0.341 -0.122 -0.114 -0.2967 0.9229 0.2453 6 C(13) Bbb -0.0021 -0.286 -0.102 -0.095 -0.1530 -0.2995 0.9418 Bcc 0.0047 0.626 0.223 0.209 0.9426 0.2418 0.2301 Baa -0.0019 -1.016 -0.362 -0.339 -0.1436 0.9603 -0.2392 7 H(1) Bbb -0.0017 -0.894 -0.319 -0.298 -0.4142 0.1612 0.8958 Bcc 0.0036 1.910 0.681 0.637 0.8988 0.2277 0.3746 Baa -0.0017 -0.923 -0.329 -0.308 0.1931 -0.4701 0.8612 8 H(1) Bbb -0.0016 -0.855 -0.305 -0.285 -0.4472 0.7391 0.5037 Bcc 0.0033 1.778 0.634 0.593 0.8733 0.4824 0.0675 Baa -0.0180 -2.418 -0.863 -0.807 0.0170 0.0922 0.9956 9 C(13) Bbb -0.0099 -1.328 -0.474 -0.443 0.5148 0.8528 -0.0878 Bcc 0.0279 3.746 1.337 1.249 0.8571 -0.5140 0.0329 Baa -0.0054 -2.860 -1.020 -0.954 -0.1602 0.9485 -0.2735 10 H(1) Bbb -0.0042 -2.228 -0.795 -0.743 0.4357 0.3165 0.8426 Bcc 0.0095 5.087 1.815 1.697 0.8858 0.0158 -0.4639 Baa -0.0089 -4.736 -1.690 -1.580 0.0026 0.4197 0.9077 11 H(1) Bbb -0.0049 -2.607 -0.930 -0.870 0.1472 0.8976 -0.4155 Bcc 0.0138 7.343 2.620 2.450 0.9891 -0.1347 0.0594 Baa -0.0128 -1.724 -0.615 -0.575 -0.3636 0.2323 0.9021 12 C(13) Bbb -0.0068 -0.919 -0.328 -0.306 -0.3993 0.8361 -0.3762 Bcc 0.0197 2.642 0.943 0.881 0.8416 0.4970 0.2112 Baa -0.0088 -4.695 -1.675 -1.566 0.6253 -0.4843 0.6119 13 H(1) Bbb -0.0071 -3.795 -1.354 -1.266 -0.4798 0.3797 0.7910 Bcc 0.0159 8.490 3.030 2.832 0.6154 0.7882 -0.0051 Baa -0.0106 -5.676 -2.025 -1.893 0.7766 -0.3674 -0.5117 14 H(1) Bbb -0.0081 -4.343 -1.550 -1.449 -0.0907 0.7386 -0.6680 Bcc 0.0188 10.019 3.575 3.342 0.6234 0.5652 0.5403 Baa -0.0010 -0.134 -0.048 -0.045 -0.1578 -0.4622 0.8726 15 C(13) Bbb -0.0010 -0.129 -0.046 -0.043 0.1467 0.8629 0.4836 Bcc 0.0020 0.263 0.094 0.088 0.9765 -0.2043 0.0683 Baa -0.0009 -0.505 -0.180 -0.168 -0.0705 0.5689 0.8194 16 H(1) Bbb -0.0009 -0.469 -0.167 -0.156 0.3402 0.7859 -0.5164 Bcc 0.0018 0.974 0.347 0.325 0.9377 -0.2424 0.2489 Baa -0.0014 -0.750 -0.268 -0.250 0.0791 0.0103 0.9968 17 H(1) Bbb -0.0013 -0.677 -0.242 -0.226 0.3456 0.9377 -0.0371 Bcc 0.0027 1.428 0.509 0.476 0.9351 -0.3474 -0.0706 Baa -0.0006 -0.309 -0.110 -0.103 0.0105 0.0071 0.9999 18 H(1) Bbb -0.0006 -0.294 -0.105 -0.098 0.2434 0.9699 -0.0094 Bcc 0.0011 0.603 0.215 0.201 0.9699 -0.2434 -0.0084 Baa -0.0009 0.066 0.024 0.022 0.2443 0.2062 0.9475 19 O(17) Bbb -0.0009 0.063 0.022 0.021 -0.1527 0.9731 -0.1724 Bcc 0.0018 -0.129 -0.046 -0.043 0.9576 0.1025 -0.2692 Baa -0.0006 -0.313 -0.112 -0.105 0.0350 0.9746 0.2212 20 H(1) Bbb -0.0006 -0.310 -0.111 -0.103 0.2909 -0.2217 0.9307 Bcc 0.0012 0.623 0.222 0.208 0.9561 0.0318 -0.2913 Baa -0.8613 62.323 22.239 20.789 0.0122 -0.7039 0.7102 21 O(17) Bbb -0.7775 56.260 20.075 18.766 0.8280 0.4052 0.3875 Bcc 1.6388 -118.584 -42.314 -39.555 -0.5605 0.5834 0.5878 Baa -1.5265 110.456 39.414 36.844 0.3809 0.8120 -0.4421 22 O(17) Bbb -1.4834 107.338 38.301 35.804 0.7283 0.0311 0.6845 Bcc 3.0099 -217.794 -77.714 -72.648 -0.5696 0.5828 0.5796 --------------------------------------------------------------------------------- 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 --- -6.2617 0.0013 0.0015 0.0016 2.8947 6.9572 Low frequencies --- 47.1645 64.4034 101.9471 Diagonal vibrational polarizability: 28.8729473 37.6518604 37.3154073 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 -- 47.0747 64.3998 101.9327 Red. masses -- 4.3993 4.2725 3.1664 Frc consts -- 0.0057 0.0104 0.0194 IR Inten -- 2.5291 1.9367 1.0989 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.04 -0.27 -0.07 0.09 -0.09 0.08 -0.07 0.00 2 6 0.04 0.07 -0.14 0.03 0.09 -0.09 0.05 -0.08 -0.05 3 1 0.10 0.19 -0.12 0.14 0.09 -0.08 0.13 -0.13 -0.06 4 1 0.01 0.02 -0.15 0.03 0.17 -0.17 0.00 -0.11 -0.15 5 6 -0.01 -0.01 0.00 0.03 0.00 0.01 -0.04 0.01 0.01 6 6 0.02 0.02 0.04 0.01 -0.12 0.14 0.01 0.06 0.10 7 1 0.04 -0.01 0.04 0.08 -0.17 0.14 0.09 0.13 0.10 8 1 0.03 0.02 0.06 -0.08 -0.10 0.18 0.01 0.04 0.02 9 6 -0.01 0.06 0.04 0.02 -0.17 0.17 0.00 0.00 0.20 10 1 -0.07 0.21 0.03 0.06 -0.30 0.18 0.05 -0.26 0.22 11 1 0.04 0.01 -0.09 -0.03 -0.12 0.28 -0.06 0.10 0.42 12 6 -0.01 -0.02 0.22 0.04 -0.06 -0.01 -0.01 0.10 -0.09 13 1 0.00 0.09 0.47 0.18 -0.09 -0.06 0.03 -0.01 -0.33 14 1 -0.03 -0.28 0.24 -0.09 0.01 -0.04 -0.10 0.37 -0.13 15 6 0.03 0.02 0.14 0.18 0.00 -0.02 -0.11 0.00 -0.03 16 1 0.12 0.11 0.17 0.35 -0.03 0.00 -0.07 -0.02 -0.03 17 1 -0.01 -0.05 0.25 0.13 -0.04 0.08 -0.17 0.06 0.00 18 1 0.01 0.00 0.10 0.17 0.08 -0.18 -0.15 -0.05 -0.09 19 8 -0.10 -0.14 -0.03 -0.13 0.04 0.01 -0.13 0.04 0.01 20 1 -0.10 -0.13 -0.03 -0.12 0.12 -0.07 -0.21 -0.04 -0.06 21 8 0.00 0.13 0.05 0.06 0.01 -0.13 0.04 -0.03 -0.06 22 8 0.04 -0.11 -0.30 -0.21 0.17 -0.03 0.19 -0.08 -0.05 4 5 6 A A A Frequencies -- 130.6521 156.3115 237.5544 Red. masses -- 2.8535 3.1161 1.0929 Frc consts -- 0.0287 0.0449 0.0363 IR Inten -- 2.6125 1.0941 0.7921 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.04 0.08 0.18 -0.07 -0.11 0.22 -0.07 -0.31 2 6 0.06 -0.06 0.01 0.09 -0.06 -0.06 0.00 -0.01 0.02 3 1 0.06 -0.13 0.00 0.14 -0.01 -0.05 -0.24 0.33 0.06 4 1 0.04 -0.08 -0.03 0.04 -0.17 -0.10 0.00 -0.28 0.33 5 6 0.03 0.04 -0.03 -0.01 0.01 0.03 0.01 0.00 0.00 6 6 0.05 0.15 -0.09 0.04 0.05 0.11 0.01 0.01 -0.01 7 1 0.13 0.41 -0.07 -0.02 -0.15 0.09 0.01 0.04 -0.01 8 1 0.03 0.08 -0.35 0.10 0.09 0.30 0.02 0.01 -0.03 9 6 0.02 -0.03 0.15 0.07 0.19 -0.10 -0.02 0.01 0.03 10 1 -0.09 -0.18 0.14 0.14 0.46 -0.11 -0.03 -0.03 0.03 11 1 0.13 0.01 0.30 0.10 0.09 -0.37 -0.02 0.03 0.06 12 6 -0.03 -0.08 0.13 -0.04 -0.02 0.01 -0.03 0.01 0.01 13 1 -0.01 -0.04 0.21 -0.18 0.06 0.17 -0.03 0.00 -0.01 14 1 -0.13 -0.18 0.12 -0.09 -0.22 0.02 -0.04 0.03 0.00 15 6 -0.11 0.04 -0.02 -0.06 0.00 0.04 0.02 0.00 -0.03 16 1 -0.32 0.05 -0.05 0.03 0.02 0.05 0.42 -0.01 0.03 17 1 -0.04 0.09 -0.16 -0.13 0.03 0.11 -0.22 0.03 0.25 18 1 -0.09 -0.02 0.16 -0.10 -0.04 -0.05 -0.11 -0.04 -0.41 19 8 0.11 0.02 -0.03 -0.10 0.00 0.03 0.04 0.01 0.00 20 1 0.01 -0.17 -0.02 -0.10 0.05 -0.02 0.01 -0.06 0.00 21 8 0.05 -0.07 -0.05 0.09 -0.16 -0.12 -0.02 -0.01 0.00 22 8 -0.16 0.01 -0.04 -0.07 0.02 0.08 -0.02 -0.01 0.00 7 8 9 A A A Frequencies -- 257.0176 266.7916 291.0159 Red. masses -- 1.0579 1.3928 2.6585 Frc consts -- 0.0412 0.0584 0.1327 IR Inten -- 85.4276 8.9130 3.2010 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.03 0.14 0.10 -0.02 -0.35 0.41 -0.10 -0.30 2 6 0.00 0.01 0.03 -0.05 0.05 0.00 0.19 -0.06 -0.08 3 1 0.05 -0.11 0.02 -0.29 0.40 0.04 0.19 0.16 -0.05 4 1 0.00 0.11 -0.07 -0.03 -0.18 0.31 0.09 -0.33 -0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.00 0.06 0.03 0.03 6 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.01 -0.02 0.06 7 1 0.00 0.01 0.00 -0.02 -0.08 0.02 -0.01 -0.11 0.05 8 1 0.01 0.00 0.00 -0.04 -0.02 0.07 -0.02 0.01 0.15 9 6 0.00 0.02 -0.01 0.03 -0.05 -0.01 0.00 -0.03 -0.03 10 1 0.00 0.04 -0.01 0.04 -0.01 -0.01 0.08 -0.03 -0.02 11 1 -0.01 0.01 -0.04 0.03 -0.06 -0.04 -0.01 -0.02 -0.03 12 6 -0.01 0.01 0.00 0.07 -0.04 0.02 -0.04 -0.01 -0.10 13 1 -0.02 0.01 0.00 0.10 -0.02 0.06 -0.05 -0.06 -0.22 14 1 -0.01 0.00 0.00 0.07 -0.08 0.02 0.03 0.14 -0.10 15 6 0.04 0.00 -0.02 -0.07 0.00 -0.02 0.03 0.03 0.05 16 1 0.12 -0.01 -0.01 -0.39 -0.03 -0.08 -0.28 0.05 0.01 17 1 0.01 -0.01 0.04 0.10 0.02 -0.27 0.19 0.01 -0.15 18 1 0.04 0.03 -0.08 0.02 0.01 0.26 0.11 0.03 0.34 19 8 0.01 0.02 0.01 -0.04 0.02 0.00 0.04 0.08 0.04 20 1 -0.48 -0.80 -0.16 -0.20 -0.24 -0.07 -0.09 -0.11 -0.03 21 8 -0.01 0.00 0.00 0.07 0.01 -0.01 -0.17 0.04 0.07 22 8 0.00 0.00 0.00 0.04 0.03 0.01 -0.09 -0.06 -0.03 10 11 12 A A A Frequencies -- 299.0752 354.2309 400.0526 Red. masses -- 2.4194 2.2922 2.9158 Frc consts -- 0.1275 0.1695 0.2749 IR Inten -- 3.7572 4.4622 8.8672 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.01 0.12 0.21 -0.12 0.10 -0.12 0.10 -0.02 2 6 0.04 -0.04 0.00 0.00 -0.13 0.08 0.02 0.11 0.03 3 1 0.13 -0.16 -0.02 -0.18 -0.13 0.08 0.07 0.17 0.04 4 1 -0.01 -0.02 -0.13 -0.02 -0.29 0.23 0.05 0.21 0.01 5 6 -0.02 0.05 0.02 -0.02 0.00 0.00 0.02 0.00 0.11 6 6 -0.03 0.01 -0.05 0.00 0.09 -0.09 0.06 0.12 0.03 7 1 -0.10 0.05 -0.05 -0.05 0.34 -0.08 -0.02 0.29 0.03 8 1 -0.10 0.00 -0.10 0.06 0.03 -0.34 0.12 0.08 -0.14 9 6 0.07 -0.14 -0.10 0.02 0.01 -0.03 0.13 0.03 -0.03 10 1 0.10 -0.12 -0.10 -0.02 -0.03 -0.03 0.22 0.01 -0.02 11 1 0.11 -0.13 -0.09 0.09 0.02 0.02 0.20 0.03 -0.01 12 6 0.13 -0.12 -0.04 0.01 -0.01 0.00 0.06 -0.04 -0.07 13 1 0.18 -0.10 0.01 0.01 0.00 0.02 0.02 -0.07 -0.15 14 1 0.23 -0.15 -0.02 0.03 -0.03 0.00 0.15 0.06 -0.07 15 6 -0.13 0.06 0.08 0.17 0.00 0.03 -0.04 -0.05 -0.15 16 1 0.21 0.19 0.16 0.10 0.00 0.02 -0.02 -0.39 -0.22 17 1 -0.39 0.10 0.40 0.34 -0.18 -0.04 -0.06 0.18 -0.32 18 1 -0.28 -0.09 -0.21 0.29 0.20 0.16 -0.07 0.00 -0.33 19 8 -0.06 0.09 0.02 -0.18 0.02 0.00 -0.08 -0.14 0.09 20 1 -0.12 0.03 -0.04 -0.15 0.16 -0.11 0.00 0.00 0.11 21 8 0.02 0.05 0.06 0.00 0.01 0.01 -0.06 0.02 0.07 22 8 0.00 0.02 -0.01 0.00 0.00 0.00 -0.08 -0.04 -0.03 13 14 15 A A A Frequencies -- 434.7487 477.3006 542.1374 Red. masses -- 2.4870 2.9727 2.8852 Frc consts -- 0.2770 0.3990 0.4996 IR Inten -- 5.5459 5.9657 3.8455 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.02 0.31 0.37 -0.01 0.17 0.08 0.12 0.17 2 6 -0.05 -0.03 0.11 0.10 -0.04 0.05 0.17 0.11 0.13 3 1 -0.35 -0.21 0.07 0.11 -0.16 0.03 0.01 0.09 0.12 4 1 0.04 0.01 0.31 -0.01 -0.24 -0.01 0.27 0.22 0.27 5 6 0.04 0.05 -0.12 -0.03 0.15 0.03 0.19 -0.02 0.00 6 6 0.09 -0.01 0.08 -0.12 0.01 0.04 0.08 -0.11 -0.09 7 1 0.20 -0.31 0.07 -0.13 -0.14 0.03 0.06 -0.02 -0.08 8 1 0.03 0.07 0.38 -0.27 0.06 0.19 0.08 -0.12 -0.15 9 6 0.09 0.03 0.04 -0.07 -0.08 -0.02 -0.07 -0.03 -0.02 10 1 0.16 0.02 0.05 -0.07 -0.05 -0.02 -0.17 -0.04 -0.03 11 1 0.09 0.03 0.03 -0.06 -0.08 -0.03 -0.15 -0.01 -0.01 12 6 0.04 0.01 -0.04 -0.04 -0.05 0.02 -0.08 0.02 0.03 13 1 0.00 -0.06 -0.19 0.05 0.00 0.16 -0.07 0.07 0.14 14 1 0.08 0.17 -0.05 -0.07 -0.19 0.03 -0.15 -0.11 0.03 15 6 -0.02 0.10 0.02 0.02 0.18 -0.09 -0.05 -0.03 0.00 16 1 -0.04 0.26 0.05 0.04 -0.04 -0.14 -0.19 0.03 0.00 17 1 -0.05 0.05 0.10 0.06 0.26 -0.22 -0.20 0.23 -0.02 18 1 -0.05 0.00 0.09 0.04 0.30 -0.19 -0.18 -0.34 0.04 19 8 -0.03 -0.07 -0.16 0.01 -0.18 -0.02 -0.12 -0.01 -0.02 20 1 0.02 0.00 -0.13 0.13 -0.12 0.19 -0.16 0.14 -0.27 21 8 -0.03 -0.01 0.06 0.00 0.03 -0.05 -0.06 0.00 -0.06 22 8 -0.08 -0.04 -0.03 0.09 0.05 0.03 0.05 0.02 0.03 16 17 18 A A A Frequencies -- 576.8358 767.5906 780.9089 Red. masses -- 3.6115 1.1322 3.8275 Frc consts -- 0.7080 0.3930 1.3752 IR Inten -- 4.0525 0.9739 3.9363 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.02 0.03 0.00 0.00 0.00 0.19 0.11 0.14 2 6 0.07 0.02 0.03 0.00 0.00 0.00 0.15 0.10 0.08 3 1 0.13 0.00 0.03 -0.02 -0.01 0.00 0.13 0.07 0.08 4 1 0.01 -0.07 -0.03 0.01 0.00 0.02 0.17 0.10 0.12 5 6 0.01 0.04 0.03 0.01 -0.01 0.00 -0.04 0.04 -0.01 6 6 -0.07 -0.10 -0.10 -0.01 -0.04 0.05 -0.19 0.17 0.08 7 1 -0.16 -0.11 -0.10 0.08 0.35 0.08 -0.25 0.02 0.07 8 1 -0.11 -0.08 -0.06 -0.08 -0.12 -0.33 -0.30 0.21 0.22 9 6 -0.11 0.01 -0.05 -0.01 -0.04 0.05 -0.06 -0.01 -0.01 10 1 -0.30 -0.02 -0.07 0.10 0.52 0.03 0.00 0.04 0.00 11 1 -0.30 0.05 -0.02 -0.01 -0.23 -0.48 0.08 -0.03 -0.01 12 6 0.09 0.19 0.05 -0.02 -0.02 0.02 0.00 -0.05 -0.01 13 1 -0.03 0.02 -0.33 0.12 -0.13 -0.21 0.06 -0.10 -0.11 14 1 0.23 0.55 0.04 -0.12 0.26 -0.02 0.06 0.08 -0.01 15 6 0.00 0.06 -0.01 0.00 0.02 -0.01 0.00 -0.27 0.05 16 1 -0.03 -0.02 -0.03 -0.02 0.06 0.00 0.05 -0.31 0.05 17 1 -0.01 0.14 -0.07 -0.02 0.04 0.01 0.05 -0.39 0.07 18 1 -0.01 0.04 -0.04 -0.02 -0.02 0.00 0.03 -0.19 0.04 19 8 -0.03 -0.03 0.04 0.01 0.00 -0.03 0.02 0.03 -0.19 20 1 -0.02 0.00 0.03 0.02 0.00 0.00 0.05 -0.02 -0.08 21 8 0.21 -0.09 0.12 0.00 0.00 0.00 0.06 0.01 0.03 22 8 -0.15 -0.07 -0.07 0.01 0.01 0.00 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 867.1969 927.1075 936.4191 Red. masses -- 1.4681 2.4746 1.6114 Frc consts -- 0.6505 1.2532 0.8325 IR Inten -- 6.1172 13.7932 1.3132 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.21 -0.03 0.06 -0.31 -0.10 -0.23 2 6 0.00 0.00 0.00 -0.03 -0.06 -0.11 0.08 -0.04 0.09 3 1 0.00 0.00 0.00 -0.45 -0.18 -0.15 0.27 0.32 0.14 4 1 0.01 0.00 0.02 0.17 0.13 0.21 0.18 0.27 0.00 5 6 0.00 -0.02 0.02 0.14 -0.02 -0.04 -0.04 -0.09 -0.02 6 6 -0.05 -0.05 0.11 -0.06 0.09 0.08 -0.01 0.00 0.02 7 1 -0.06 0.39 0.13 -0.19 0.11 0.08 -0.03 0.02 0.02 8 1 -0.03 -0.15 -0.32 -0.05 0.08 0.05 0.08 -0.01 0.00 9 6 0.00 0.01 -0.02 -0.07 0.01 -0.04 -0.02 0.02 0.00 10 1 0.31 -0.15 0.02 -0.02 -0.10 -0.02 0.01 -0.04 0.00 11 1 -0.35 0.10 0.08 -0.04 0.04 0.06 0.02 0.03 0.04 12 6 0.06 0.08 -0.06 -0.11 -0.10 -0.06 -0.05 -0.05 -0.03 13 1 -0.16 0.26 0.32 -0.18 -0.11 -0.09 -0.08 -0.05 -0.04 14 1 0.20 -0.38 0.01 0.03 -0.03 -0.04 0.01 -0.02 -0.02 15 6 0.02 0.02 -0.01 0.08 0.02 -0.02 -0.05 0.07 -0.10 16 1 -0.04 0.07 -0.01 -0.14 0.16 -0.02 0.08 0.48 0.01 17 1 -0.03 0.07 0.01 -0.13 0.32 0.00 0.06 -0.34 0.15 18 1 -0.01 -0.06 0.03 -0.08 -0.40 0.06 0.09 0.24 0.13 19 8 0.01 0.00 -0.07 0.01 -0.01 0.08 -0.01 -0.01 0.00 20 1 0.04 -0.01 0.00 -0.04 0.03 -0.09 0.01 0.02 0.00 21 8 -0.01 -0.02 0.01 0.11 0.03 0.08 0.04 0.01 0.03 22 8 -0.02 -0.03 0.00 0.01 0.03 -0.02 0.00 0.02 -0.01 22 23 24 A A A Frequencies -- 963.0067 981.2507 1015.3984 Red. masses -- 2.6235 2.0474 1.3960 Frc consts -- 1.4335 1.1615 0.8480 IR Inten -- 18.4191 10.7505 1.0007 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.03 -0.11 0.47 0.17 0.26 -0.19 -0.01 0.06 2 6 -0.07 0.01 0.06 0.02 0.11 -0.01 0.05 -0.03 -0.06 3 1 0.32 0.09 0.09 -0.05 -0.19 -0.05 -0.30 -0.04 -0.07 4 1 -0.27 -0.21 -0.26 -0.11 -0.21 0.01 0.26 0.21 0.24 5 6 -0.02 -0.01 0.12 -0.07 0.06 -0.12 0.00 0.02 0.00 6 6 0.07 -0.08 -0.02 0.03 -0.07 -0.02 0.07 0.01 0.01 7 1 0.06 0.01 -0.01 0.30 0.03 -0.01 0.17 0.01 0.02 8 1 0.25 -0.10 -0.07 -0.02 -0.09 -0.14 -0.08 0.01 -0.02 9 6 0.01 0.05 0.00 0.02 0.03 0.03 -0.02 -0.06 -0.02 10 1 0.05 -0.10 0.01 0.21 0.02 0.05 0.05 -0.02 -0.02 11 1 0.04 0.07 0.08 -0.11 0.03 -0.03 -0.16 -0.06 -0.09 12 6 -0.17 -0.11 -0.06 -0.08 -0.04 -0.08 -0.05 0.03 -0.02 13 1 -0.31 -0.12 -0.11 -0.24 0.02 0.04 -0.13 0.06 0.05 14 1 -0.07 -0.01 -0.05 0.02 -0.15 -0.05 0.00 -0.05 0.00 15 6 0.01 0.04 0.08 -0.03 -0.07 -0.05 -0.09 0.01 0.07 16 1 -0.03 -0.36 -0.01 0.03 0.18 0.01 0.17 -0.41 0.02 17 1 -0.01 0.33 -0.15 0.02 -0.34 0.12 0.17 -0.16 -0.12 18 1 -0.04 0.07 -0.15 0.03 -0.03 0.10 0.07 0.52 -0.16 19 8 0.00 0.03 -0.14 -0.01 -0.02 0.11 0.01 0.01 0.00 20 1 0.01 0.01 -0.11 0.02 -0.06 0.23 -0.01 0.00 -0.01 21 8 0.10 0.04 0.08 0.06 0.02 0.06 0.03 0.00 0.02 22 8 0.01 0.04 -0.03 0.00 0.02 -0.01 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1069.1681 1081.8038 1089.3295 Red. masses -- 2.3755 3.2187 1.5604 Frc consts -- 1.5999 2.2194 1.0910 IR Inten -- 9.4896 5.4378 27.9029 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.02 0.07 -0.02 0.04 0.15 0.16 0.10 0.20 2 6 0.02 0.00 -0.03 0.09 0.01 -0.05 0.02 0.05 -0.05 3 1 -0.14 -0.06 -0.05 -0.24 -0.09 -0.07 -0.20 -0.16 -0.08 4 1 0.09 0.04 0.10 0.25 0.13 0.24 0.06 -0.03 0.14 5 6 -0.01 0.01 0.04 -0.03 -0.08 -0.02 -0.06 -0.03 0.05 6 6 -0.08 -0.07 -0.01 -0.18 -0.15 -0.10 0.07 -0.03 0.09 7 1 -0.45 0.02 -0.03 -0.32 -0.09 -0.11 -0.22 0.18 0.09 8 1 -0.12 -0.09 -0.11 -0.04 -0.17 -0.14 0.50 -0.10 -0.10 9 6 0.24 -0.06 -0.05 0.05 0.23 0.15 -0.06 0.03 -0.08 10 1 0.26 -0.22 -0.04 0.07 0.18 0.16 -0.36 -0.17 -0.10 11 1 0.43 -0.03 0.12 0.19 0.23 0.20 0.05 0.09 0.14 12 6 -0.15 0.11 0.10 0.10 -0.12 -0.06 0.03 -0.05 0.05 13 1 -0.26 0.06 -0.03 0.13 -0.12 -0.04 0.14 -0.15 -0.14 14 1 -0.24 0.28 0.08 0.02 -0.11 -0.07 0.03 0.15 0.03 15 6 -0.01 0.00 -0.03 -0.02 0.06 0.06 -0.02 0.01 -0.02 16 1 0.00 0.11 0.00 0.02 -0.22 0.00 0.02 0.10 0.00 17 1 -0.01 -0.08 0.05 0.04 0.15 -0.12 0.01 -0.09 0.04 18 1 0.00 -0.04 0.05 -0.01 0.21 -0.13 0.02 0.07 0.04 19 8 0.00 0.00 -0.02 0.01 0.01 0.01 0.00 0.02 -0.04 20 1 0.04 -0.06 0.14 -0.02 0.02 -0.07 0.08 -0.12 0.30 21 8 0.00 0.00 0.00 -0.03 0.01 0.00 -0.02 0.00 -0.02 22 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1166.0834 1209.5755 1213.4706 Red. masses -- 1.4223 2.0892 2.4068 Frc consts -- 1.1395 1.8010 2.0881 IR Inten -- 46.4040 8.1493 19.1292 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.07 0.06 0.13 0.07 0.14 -0.18 -0.06 -0.09 2 6 -0.05 0.06 0.00 0.01 0.04 -0.03 -0.05 -0.04 -0.03 3 1 0.05 -0.13 -0.03 -0.08 -0.11 -0.05 -0.15 -0.05 -0.05 4 1 -0.20 -0.21 -0.10 0.01 -0.07 0.09 -0.10 -0.07 -0.10 5 6 0.10 -0.07 -0.01 -0.03 -0.10 0.08 0.15 0.18 0.17 6 6 -0.03 0.01 0.05 0.00 0.05 -0.04 0.06 -0.05 -0.04 7 1 -0.16 0.08 0.05 -0.19 -0.13 -0.05 -0.36 0.02 -0.05 8 1 0.01 -0.01 -0.02 0.31 0.07 0.14 -0.31 -0.02 0.00 9 6 0.00 0.00 -0.03 -0.01 -0.07 0.06 0.02 0.05 0.06 10 1 0.02 -0.06 -0.02 -0.06 0.18 0.04 -0.33 0.12 0.03 11 1 0.04 0.02 0.05 0.22 -0.18 -0.16 -0.22 0.06 -0.03 12 6 0.00 0.00 0.03 -0.05 0.08 -0.12 0.03 -0.04 -0.06 13 1 0.01 -0.03 -0.04 0.40 0.25 0.29 -0.03 0.00 0.03 14 1 0.02 0.06 0.02 -0.34 -0.24 -0.13 -0.16 -0.12 -0.08 15 6 -0.08 0.02 -0.01 0.00 0.03 -0.02 -0.06 -0.06 -0.08 16 1 0.12 0.03 0.02 -0.01 0.14 0.00 0.16 0.17 0.02 17 1 0.08 -0.20 -0.02 -0.02 0.02 0.02 0.02 -0.42 0.15 18 1 0.05 0.32 -0.02 0.01 0.03 0.02 0.09 0.07 0.22 19 8 0.04 -0.03 0.03 0.01 0.01 -0.02 -0.02 -0.01 -0.05 20 1 -0.15 0.24 -0.70 0.00 0.00 -0.03 0.04 -0.05 0.12 21 8 -0.01 -0.01 -0.01 0.08 0.08 0.01 0.00 0.01 0.02 22 8 0.00 0.01 0.00 -0.05 -0.11 0.05 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 1245.9228 1279.7822 1307.7726 Red. masses -- 3.0255 1.7679 1.5766 Frc consts -- 2.7672 1.7060 1.5887 IR Inten -- 5.5429 24.4141 9.2726 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.09 -0.19 -0.05 0.02 0.07 -0.10 -0.04 -0.07 2 6 -0.01 -0.05 0.05 0.01 0.01 -0.04 0.00 -0.03 0.00 3 1 0.13 0.15 0.08 -0.12 -0.07 -0.05 -0.06 0.03 0.00 4 1 -0.03 0.09 -0.14 0.02 -0.05 0.07 -0.01 0.02 -0.06 5 6 0.04 0.13 -0.16 0.01 0.00 0.14 0.05 0.10 0.01 6 6 -0.01 -0.08 0.09 -0.02 0.00 -0.06 -0.05 -0.05 0.00 7 1 0.05 0.24 0.10 0.36 -0.11 -0.05 0.16 0.04 0.01 8 1 -0.11 -0.13 -0.21 -0.04 0.04 0.06 0.38 -0.07 -0.02 9 6 0.02 0.07 -0.09 -0.05 0.03 -0.02 -0.11 0.00 0.00 10 1 -0.18 -0.23 -0.09 0.61 -0.09 0.06 0.29 0.01 0.04 11 1 0.17 0.15 0.18 -0.16 0.07 0.05 0.68 -0.09 0.07 12 6 -0.06 -0.03 0.00 -0.05 -0.04 0.07 -0.02 0.05 -0.02 13 1 0.51 -0.03 0.04 0.10 -0.13 -0.10 0.30 0.08 0.07 14 1 -0.20 0.13 -0.03 0.44 0.21 0.12 0.17 -0.11 0.01 15 6 -0.01 -0.02 0.05 0.00 -0.01 -0.04 -0.02 -0.01 -0.01 16 1 0.02 -0.24 0.01 0.01 0.13 -0.01 0.07 -0.07 0.00 17 1 0.07 -0.04 -0.06 -0.05 -0.05 0.08 0.05 -0.15 0.02 18 1 -0.03 -0.02 -0.07 0.04 0.01 0.10 -0.02 -0.05 0.04 19 8 0.00 -0.02 0.04 0.00 0.00 -0.02 0.00 -0.01 0.00 20 1 -0.01 0.00 0.02 0.00 0.02 -0.05 0.00 0.00 0.00 21 8 0.07 0.15 -0.08 0.02 0.08 -0.08 -0.01 -0.07 0.04 22 8 -0.06 -0.16 0.10 -0.02 -0.07 0.05 0.01 0.05 -0.04 34 35 36 A A A Frequencies -- 1333.7001 1347.9181 1373.0620 Red. masses -- 1.2355 1.1994 1.4236 Frc consts -- 1.2948 1.2839 1.5813 IR Inten -- 3.0364 3.5101 22.1139 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.01 -0.05 -0.06 0.02 0.10 -0.09 -0.02 0.05 2 6 -0.01 0.00 0.01 0.02 0.00 -0.03 0.03 -0.04 -0.01 3 1 0.04 -0.01 0.01 -0.05 0.01 -0.02 -0.14 0.15 0.01 4 1 -0.03 0.00 -0.04 0.04 -0.03 0.09 0.06 0.11 -0.06 5 6 0.03 0.00 -0.04 -0.06 0.00 0.08 -0.09 0.12 0.01 6 6 0.01 0.00 0.00 -0.02 -0.03 0.03 -0.03 -0.01 -0.01 7 1 -0.28 0.01 -0.01 0.55 0.05 0.06 -0.10 -0.06 -0.02 8 1 0.09 0.00 0.02 -0.30 -0.04 -0.08 0.61 -0.04 -0.01 9 6 -0.01 -0.03 0.07 0.03 0.01 -0.02 0.03 -0.03 0.02 10 1 -0.23 0.14 0.04 -0.51 0.00 -0.08 -0.01 0.05 0.02 11 1 0.25 -0.14 -0.10 0.37 -0.01 0.05 -0.23 -0.03 -0.06 12 6 -0.02 0.01 -0.02 0.01 0.01 -0.03 0.04 -0.01 0.01 13 1 -0.43 0.04 0.01 -0.18 0.05 0.03 -0.30 -0.02 -0.03 14 1 0.71 0.00 0.09 0.08 -0.04 -0.02 -0.11 0.03 -0.01 15 6 -0.01 0.01 0.01 0.02 0.00 -0.02 0.03 0.00 -0.01 16 1 0.04 -0.04 0.01 -0.05 0.08 -0.01 -0.10 -0.13 -0.05 17 1 0.05 -0.02 -0.05 -0.06 0.02 0.07 -0.02 -0.13 0.15 18 1 -0.02 0.01 -0.03 0.01 -0.05 0.04 -0.04 -0.18 0.04 19 8 -0.01 0.01 0.00 0.02 -0.01 0.00 0.04 -0.03 0.02 20 1 0.02 -0.05 0.13 -0.05 0.08 -0.26 -0.09 0.15 -0.46 21 8 0.01 0.04 -0.06 0.00 0.01 -0.01 0.00 0.03 -0.02 22 8 -0.01 -0.03 0.03 0.00 -0.01 0.00 0.00 -0.02 0.01 37 38 39 A A A Frequencies -- 1402.2525 1409.7850 1422.7245 Red. masses -- 1.4998 1.3253 1.4455 Frc consts -- 1.7375 1.5520 1.7238 IR Inten -- 26.5865 22.8366 11.3828 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 0.13 -0.34 -0.02 -0.27 0.23 0.01 0.12 2 6 0.01 -0.02 -0.01 0.09 0.06 0.05 -0.07 -0.02 -0.03 3 1 -0.02 0.16 0.02 -0.33 -0.30 -0.03 0.28 0.09 0.00 4 1 0.05 0.08 0.01 -0.18 -0.29 -0.22 0.10 0.14 0.21 5 6 -0.10 0.04 0.00 -0.04 -0.04 -0.01 0.06 -0.02 0.01 6 6 0.08 -0.02 0.00 0.03 0.01 0.00 -0.08 0.02 0.00 7 1 -0.31 0.03 -0.02 -0.07 -0.01 0.00 0.23 -0.08 0.01 8 1 -0.17 0.00 -0.01 -0.16 0.01 -0.01 0.18 0.00 -0.04 9 6 0.04 0.02 0.02 0.01 0.01 0.00 0.09 0.00 0.01 10 1 -0.10 -0.03 0.01 -0.02 -0.03 0.00 -0.25 -0.01 -0.03 11 1 -0.15 0.01 -0.07 -0.04 0.00 -0.02 -0.28 0.03 -0.06 12 6 -0.11 0.01 -0.02 -0.02 0.00 0.00 -0.06 0.01 -0.01 13 1 0.57 0.00 0.04 0.14 0.00 0.01 0.27 -0.01 0.00 14 1 0.47 -0.06 0.07 0.09 -0.01 0.01 0.20 -0.04 0.03 15 6 0.03 -0.05 0.00 0.01 0.09 -0.01 -0.02 0.09 -0.02 16 1 -0.15 0.14 0.01 -0.07 -0.35 -0.11 0.13 -0.36 -0.08 17 1 -0.11 0.14 0.03 0.08 -0.27 0.20 0.10 -0.27 0.14 18 1 0.05 0.09 -0.07 -0.12 -0.29 0.06 -0.08 -0.25 0.20 19 8 0.02 -0.02 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 20 1 -0.06 0.09 -0.29 0.00 0.01 -0.02 0.02 -0.04 0.11 21 8 -0.01 -0.05 0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 22 8 0.01 0.03 -0.02 0.00 0.01 0.00 0.00 0.01 -0.01 40 41 42 A A A Frequencies -- 1431.2954 1480.3087 1489.4393 Red. masses -- 1.4105 1.0748 1.0812 Frc consts -- 1.7024 1.3876 1.4132 IR Inten -- 2.9837 0.4958 0.8558 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.04 0.26 0.07 -0.03 -0.22 0.14 -0.04 -0.25 2 6 -0.04 -0.03 -0.04 -0.02 0.01 0.00 -0.02 0.01 0.01 3 1 0.24 0.22 0.02 0.15 -0.25 -0.03 0.04 -0.23 -0.02 4 1 0.11 0.12 0.20 0.09 0.09 0.18 0.07 0.16 0.06 5 6 -0.04 -0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.01 6 6 0.11 -0.01 0.00 -0.01 -0.05 -0.04 0.00 0.01 0.01 7 1 -0.30 0.01 -0.02 0.04 0.52 0.01 0.01 -0.16 0.00 8 1 -0.39 0.00 -0.03 0.04 0.10 0.51 0.02 -0.03 -0.16 9 6 -0.09 0.02 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 10 1 0.25 -0.01 0.03 -0.02 -0.10 0.01 0.00 -0.09 0.01 11 1 0.26 -0.02 0.05 -0.01 -0.03 -0.10 0.02 -0.03 -0.08 12 6 0.04 -0.01 0.00 0.00 0.01 0.01 0.01 -0.06 -0.03 13 1 -0.14 0.01 0.01 -0.02 -0.04 -0.10 -0.02 0.21 0.53 14 1 -0.12 0.03 -0.02 -0.02 -0.10 0.01 0.03 0.54 -0.07 15 6 0.02 0.07 -0.02 0.02 0.00 0.01 0.02 -0.01 -0.01 16 1 -0.08 -0.28 -0.09 -0.33 0.00 -0.05 -0.20 -0.06 -0.05 17 1 0.05 -0.23 0.19 -0.01 -0.14 0.17 -0.15 0.00 0.20 18 1 -0.09 -0.24 0.06 -0.02 0.08 -0.24 0.07 0.15 -0.02 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.04 -0.11 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 22 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 43 44 45 A A A Frequencies -- 1490.5028 1495.3446 1508.4238 Red. masses -- 1.0610 1.0634 1.0841 Frc consts -- 1.3888 1.4009 1.4533 IR Inten -- 1.5099 3.5731 0.6385 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 0.06 0.30 -0.29 0.00 -0.04 -0.22 -0.02 -0.18 2 6 0.02 0.00 -0.03 -0.01 0.02 -0.02 0.00 0.03 -0.01 3 1 0.10 0.21 0.01 0.35 -0.17 -0.03 0.32 -0.28 -0.03 4 1 -0.08 -0.32 0.10 0.02 -0.27 0.38 0.07 -0.16 0.38 5 6 0.01 0.00 0.00 0.01 0.03 0.00 -0.05 0.03 -0.02 6 6 -0.01 -0.01 -0.01 0.00 0.03 0.02 0.02 -0.02 -0.01 7 1 0.02 0.18 0.00 -0.04 -0.34 -0.01 -0.08 0.13 -0.01 8 1 0.04 0.04 0.18 0.06 -0.07 -0.33 0.03 0.02 0.11 9 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 -0.02 -0.18 0.01 0.01 0.10 0.00 0.03 0.10 -0.01 11 1 -0.05 -0.05 -0.17 -0.01 0.03 0.09 -0.01 0.02 0.09 12 6 0.00 -0.03 -0.02 0.00 0.01 0.01 0.00 -0.01 0.00 13 1 0.00 0.12 0.31 0.01 -0.06 -0.14 0.00 0.02 0.05 14 1 0.01 0.33 -0.04 0.01 -0.15 0.02 0.01 0.05 -0.01 15 6 -0.01 0.01 0.03 0.02 -0.01 0.02 -0.02 -0.01 -0.02 16 1 0.08 0.17 0.06 -0.31 0.11 -0.01 0.42 -0.10 0.03 17 1 0.27 -0.11 -0.25 0.06 -0.14 0.06 -0.12 0.25 -0.11 18 1 -0.15 -0.19 -0.20 -0.05 0.06 -0.33 0.10 -0.06 0.44 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 20 1 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.02 0.04 -0.11 21 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1515.6799 1519.7138 3039.7360 Red. masses -- 1.0942 1.0761 1.0537 Frc consts -- 1.4810 1.4643 5.7362 IR Inten -- 9.3771 9.3910 15.9474 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.02 0.13 0.25 -0.06 -0.30 0.01 -0.24 0.05 2 6 0.01 0.00 0.00 -0.02 0.00 0.02 0.02 0.01 0.01 3 1 -0.03 0.13 0.01 -0.05 -0.26 -0.03 0.02 0.04 -0.27 4 1 -0.05 -0.07 -0.06 0.12 0.30 0.01 -0.27 0.12 0.11 5 6 0.01 -0.01 -0.01 -0.04 0.01 0.04 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.05 -0.03 7 1 0.02 0.16 0.00 -0.01 -0.06 -0.01 -0.03 -0.04 0.55 8 1 0.00 0.03 0.15 -0.06 -0.01 -0.05 0.03 0.64 -0.17 9 6 0.01 -0.07 -0.04 0.00 -0.01 -0.01 0.00 0.01 0.00 10 1 0.01 0.63 -0.07 0.01 0.15 -0.02 0.01 0.00 -0.06 11 1 -0.07 0.20 0.59 -0.04 0.06 0.15 -0.01 -0.07 0.03 12 6 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 13 1 0.03 0.06 0.17 0.03 0.00 0.02 0.00 -0.02 0.01 14 1 0.05 0.16 -0.02 0.02 0.02 0.00 0.00 0.00 -0.02 15 6 0.01 0.00 0.00 -0.02 0.01 0.03 0.00 -0.01 0.00 16 1 -0.13 -0.04 -0.03 0.17 0.25 0.09 0.01 0.01 -0.07 17 1 -0.03 -0.05 0.09 0.37 -0.13 -0.37 0.04 0.02 0.03 18 1 0.01 0.06 -0.06 -0.22 -0.33 -0.20 -0.08 0.03 0.02 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.04 -0.02 0.03 -0.10 0.00 0.00 0.00 21 8 0.00 -0.01 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 49 50 51 A A A Frequencies -- 3041.4905 3047.4274 3069.9693 Red. masses -- 1.0392 1.0407 1.0584 Frc consts -- 5.6640 5.6943 5.8772 IR Inten -- 23.8463 18.4429 2.7449 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.36 -0.07 -0.01 0.23 -0.04 0.00 0.01 0.00 2 6 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 3 1 -0.03 -0.06 0.40 -0.02 -0.04 0.24 0.00 0.00 0.01 4 1 0.44 -0.19 -0.17 0.27 -0.12 -0.11 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 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 7 1 -0.01 -0.02 0.20 -0.01 -0.02 0.22 0.00 0.00 -0.06 8 1 0.01 0.25 -0.07 0.01 0.27 -0.07 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 10 1 0.00 0.00 -0.02 0.00 0.00 -0.02 0.04 -0.01 -0.43 11 1 -0.01 -0.03 0.01 0.00 -0.01 0.00 -0.07 -0.44 0.18 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.03 13 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 0.43 -0.21 14 1 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.08 0.04 0.58 15 6 0.01 -0.03 0.01 -0.01 0.04 -0.01 0.00 0.00 0.00 16 1 0.05 0.06 -0.32 -0.07 -0.08 0.44 0.00 0.00 0.02 17 1 0.18 0.11 0.13 -0.26 -0.16 -0.19 0.01 0.01 0.01 18 1 -0.36 0.15 0.11 0.51 -0.21 -0.15 0.01 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 52 53 54 A A A Frequencies -- 3077.2568 3083.3232 3111.1986 Red. masses -- 1.0595 1.1008 1.1011 Frc consts -- 5.9115 6.1659 6.2797 IR Inten -- 28.6007 14.7298 2.6694 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 0.19 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.05 3 1 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 -0.07 0.44 4 1 0.02 -0.01 -0.01 0.02 -0.01 0.00 -0.43 0.19 0.16 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 -0.02 0.01 0.05 -0.07 0.00 0.00 0.00 7 1 -0.01 -0.01 0.20 -0.04 -0.04 0.72 0.00 0.00 0.02 8 1 0.00 -0.03 0.00 -0.03 -0.60 0.14 0.00 0.01 0.00 9 6 0.00 -0.05 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 10 1 -0.05 0.01 0.44 0.03 -0.01 -0.28 0.00 0.00 0.04 11 1 0.08 0.54 -0.21 0.00 0.02 -0.01 0.00 -0.01 0.00 12 6 0.00 -0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.02 0.35 -0.17 0.00 -0.07 0.03 0.00 0.02 -0.01 14 1 -0.07 0.03 0.50 0.01 0.00 -0.05 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.04 16 1 0.00 0.00 -0.02 0.00 0.00 -0.03 0.06 0.09 -0.48 17 1 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.11 0.08 0.10 18 1 -0.01 0.01 0.01 0.02 -0.01 0.00 0.44 -0.18 -0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 55 56 57 A A A Frequencies -- 3117.3185 3120.8582 3132.4828 Red. masses -- 1.1008 1.1049 1.1028 Frc consts -- 6.3024 6.3404 6.3759 IR Inten -- 49.4126 5.5158 19.4577 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.22 0.05 0.00 0.12 -0.03 -0.02 0.78 -0.14 2 6 -0.04 0.03 0.04 0.01 -0.01 -0.01 0.01 -0.07 0.05 3 1 0.01 0.07 -0.41 0.00 -0.01 0.06 0.03 0.07 -0.56 4 1 0.44 -0.19 -0.16 -0.12 0.05 0.04 -0.11 0.04 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 7 1 0.00 0.00 0.01 -0.01 -0.01 0.16 0.00 0.00 -0.05 8 1 0.00 -0.02 0.00 -0.01 -0.12 0.03 0.00 0.04 -0.01 9 6 0.00 0.01 -0.02 0.01 0.03 -0.06 0.00 0.00 0.00 10 1 -0.02 0.01 0.18 -0.05 0.03 0.55 0.00 0.00 0.00 11 1 -0.02 -0.15 0.06 -0.07 -0.44 0.16 0.00 0.01 0.00 12 6 0.00 -0.01 0.01 -0.01 -0.03 0.04 0.00 0.01 -0.01 13 1 0.01 0.11 -0.05 0.02 0.42 -0.19 0.00 -0.07 0.03 14 1 0.01 -0.01 -0.09 0.05 -0.03 -0.34 -0.01 0.01 0.07 15 6 -0.05 0.00 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.01 16 1 0.05 0.08 -0.42 -0.02 -0.04 0.19 0.00 0.00 0.02 17 1 0.13 0.09 0.11 0.00 0.00 0.00 0.08 0.05 0.06 18 1 0.41 -0.17 -0.11 -0.12 0.05 0.03 0.04 -0.02 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 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 58 59 60 A A A Frequencies -- 3140.8815 3143.6741 3889.8642 Red. masses -- 1.1036 1.1070 1.0663 Frc consts -- 6.4146 6.4458 9.5059 IR Inten -- 32.0422 13.2172 22.2865 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 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 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 0.00 8 1 0.00 -0.04 0.01 0.01 0.06 -0.01 0.00 0.00 0.00 9 6 0.00 0.01 -0.02 -0.01 -0.03 0.04 0.00 0.00 0.00 10 1 -0.02 0.01 0.20 0.04 -0.02 -0.38 0.00 0.00 0.00 11 1 -0.02 -0.13 0.05 0.05 0.35 -0.13 0.00 0.00 0.00 12 6 0.00 0.02 -0.03 -0.01 -0.04 0.05 0.00 0.00 0.00 13 1 -0.01 -0.30 0.14 0.02 0.47 -0.21 0.00 0.00 0.00 14 1 -0.04 0.02 0.27 0.06 -0.04 -0.41 0.00 0.00 0.00 15 6 -0.05 -0.02 -0.06 -0.03 -0.01 -0.03 0.00 0.00 0.00 16 1 -0.07 -0.08 0.40 -0.04 -0.04 0.21 0.00 0.00 0.00 17 1 0.52 0.34 0.38 0.31 0.21 0.23 0.00 0.00 0.00 18 1 0.11 -0.05 -0.05 0.08 -0.04 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.83 -0.42 -0.37 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 500.353532803.498752882.16293 X 0.99992 -0.01130 0.00600 Y 0.01067 0.99528 0.09649 Z -0.00706 -0.09642 0.99532 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17311 0.03089 0.03005 Rotational constants (GHZ): 3.60693 0.64375 0.62618 Zero-point vibrational energy 501083.1 (Joules/Mol) 119.76173 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.73 92.66 146.66 187.98 224.90 (Kelvin) 341.79 369.79 383.85 418.71 430.30 509.66 575.59 625.51 686.73 780.01 829.94 1104.39 1123.55 1247.70 1333.90 1347.30 1385.55 1411.80 1460.93 1538.29 1556.47 1567.30 1677.73 1740.31 1745.91 1792.60 1841.32 1881.59 1918.89 1939.35 1975.53 2017.53 2028.36 2046.98 2059.31 2129.83 2142.97 2144.50 2151.46 2170.28 2180.72 2186.53 4373.50 4376.02 4384.56 4417.00 4427.48 4436.21 4476.32 4485.12 4490.21 4506.94 4519.02 4523.04 5596.64 Zero-point correction= 0.190852 (Hartree/Particle) Thermal correction to Energy= 0.201926 Thermal correction to Enthalpy= 0.202870 Thermal correction to Gibbs Free Energy= 0.153238 Sum of electronic and zero-point Energies= -461.855311 Sum of electronic and thermal Energies= -461.844237 Sum of electronic and thermal Enthalpies= -461.843293 Sum of electronic and thermal Free Energies= -461.892925 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.711 39.607 104.460 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.782 Vibrational 124.933 33.646 32.731 Vibration 1 0.595 1.979 4.937 Vibration 2 0.597 1.971 4.318 Vibration 3 0.604 1.948 3.417 Vibration 4 0.612 1.923 2.936 Vibration 5 0.620 1.896 2.594 Vibration 6 0.656 1.783 1.821 Vibration 7 0.667 1.751 1.682 Vibration 8 0.672 1.734 1.617 Vibration 9 0.687 1.690 1.468 Vibration 10 0.692 1.675 1.422 Vibration 11 0.730 1.567 1.147 Vibration 12 0.766 1.470 0.962 Vibration 13 0.795 1.394 0.843 Vibration 14 0.834 1.300 0.717 Vibration 15 0.897 1.157 0.561 Vibration 16 0.933 1.081 0.491 Q Log10(Q) Ln(Q) Total Bot 0.327801D-70 -70.484389 -162.296304 Total V=0 0.200200D+18 17.301465 39.838095 Vib (Bot) 0.377338D-84 -84.423270 -194.391763 Vib (Bot) 1 0.439259D+01 0.642721 1.479920 Vib (Bot) 2 0.320487D+01 0.505811 1.164673 Vib (Bot) 3 0.201261D+01 0.303759 0.699430 Vib (Bot) 4 0.156011D+01 0.193156 0.444758 Vib (Bot) 5 0.129480D+01 0.112203 0.258358 Vib (Bot) 6 0.826331D+00 -0.082846 -0.190760 Vib (Bot) 7 0.756817D+00 -0.121009 -0.278634 Vib (Bot) 8 0.725570D+00 -0.139320 -0.320797 Vib (Bot) 9 0.656759D+00 -0.182594 -0.420438 Vib (Bot) 10 0.636213D+00 -0.196397 -0.452221 Vib (Bot) 11 0.519410D+00 -0.284490 -0.655063 Vib (Bot) 12 0.445515D+00 -0.351137 -0.808524 Vib (Bot) 13 0.399291D+00 -0.398710 -0.918064 Vib (Bot) 14 0.351211D+00 -0.454432 -1.046368 Vib (Bot) 15 0.291650D+00 -0.535138 -1.232200 Vib (Bot) 16 0.265006D+00 -0.576745 -1.328004 Vib (V=0) 0.230454D+04 3.362584 7.742637 Vib (V=0) 1 0.492096D+01 0.692050 1.593503 Vib (V=0) 2 0.374364D+01 0.573294 1.320059 Vib (V=0) 3 0.257378D+01 0.410572 0.945377 Vib (V=0) 4 0.213828D+01 0.330064 0.760001 Vib (V=0) 5 0.188799D+01 0.275999 0.635512 Vib (V=0) 6 0.146583D+01 0.166083 0.382420 Vib (V=0) 7 0.140707D+01 0.148315 0.341508 Vib (V=0) 8 0.138117D+01 0.140246 0.322928 Vib (V=0) 9 0.132543D+01 0.122356 0.281736 Vib (V=0) 10 0.130918D+01 0.116998 0.269399 Vib (V=0) 11 0.122096D+01 0.086702 0.199639 Vib (V=0) 12 0.116969D+01 0.068071 0.156738 Vib (V=0) 13 0.113987D+01 0.056855 0.130914 Vib (V=0) 14 0.111102D+01 0.045723 0.105281 Vib (V=0) 15 0.107884D+01 0.032958 0.075890 Vib (V=0) 16 0.106589D+01 0.027711 0.063807 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.719771D+06 5.857194 13.486688 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000354 -0.000005569 0.000001000 2 6 0.000000729 0.000001164 0.000001501 3 1 0.000000353 0.000000691 -0.000005160 4 1 -0.000003224 0.000002044 0.000002178 5 6 0.000004638 0.000003055 0.000001861 6 6 0.000000535 0.000004100 0.000003137 7 1 0.000001258 -0.000001706 -0.000006145 8 1 -0.000000264 -0.000005707 0.000001422 9 6 0.000002066 -0.000005216 -0.000004025 10 1 0.000001044 0.000003439 0.000007579 11 1 0.000000248 0.000008088 -0.000001569 12 6 -0.000004992 -0.000011198 -0.000004158 13 1 0.000003781 -0.000001749 0.000000470 14 1 0.000001952 0.000002659 -0.000007700 15 6 -0.000005452 -0.000005145 -0.000000508 16 1 0.000000935 0.000002704 -0.000005527 17 1 0.000004662 0.000002225 0.000002789 18 1 -0.000004930 0.000003632 -0.000000436 19 8 0.000006362 -0.000008004 -0.000001815 20 1 -0.000009117 0.000007757 0.000005487 21 8 0.000011075 0.000034175 -0.000004256 22 8 -0.000011306 -0.000031438 0.000013876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034175 RMS 0.000007516 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035581 RMS 0.000004757 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00182 0.00199 0.00243 0.00286 0.00354 Eigenvalues --- 0.00430 0.00459 0.03398 0.03809 0.03872 Eigenvalues --- 0.03953 0.04318 0.04441 0.04486 0.04560 Eigenvalues --- 0.04576 0.04607 0.05753 0.06540 0.06818 Eigenvalues --- 0.07235 0.07638 0.09578 0.09961 0.12134 Eigenvalues --- 0.12248 0.12481 0.12799 0.13550 0.14147 Eigenvalues --- 0.14382 0.14497 0.16353 0.16531 0.18218 Eigenvalues --- 0.19023 0.21889 0.23304 0.26437 0.27759 Eigenvalues --- 0.28122 0.28965 0.30566 0.32371 0.33107 Eigenvalues --- 0.33204 0.33601 0.33709 0.33807 0.33898 Eigenvalues --- 0.34034 0.34184 0.34444 0.34541 0.34657 Eigenvalues --- 0.34944 0.35195 0.37150 0.53892 0.54457 Angle between quadratic step and forces= 78.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020386 RMS(Int)= 0.00000005 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 2.05925 0.00001 0.00000 0.00002 0.00002 2.05926 R2 2.06107 0.00001 0.00000 0.00002 0.00002 2.06109 R3 2.06343 0.00000 0.00000 0.00001 0.00001 2.06344 R4 2.88543 0.00000 0.00000 0.00002 0.00002 2.88545 R5 2.89228 0.00001 0.00000 0.00002 0.00002 2.89229 R6 2.88542 0.00000 0.00000 0.00001 0.00001 2.88542 R7 2.69904 0.00000 0.00000 0.00001 0.00001 2.69905 R8 2.06529 0.00001 0.00000 0.00002 0.00002 2.06531 R9 2.06622 0.00001 0.00000 0.00002 0.00002 2.06624 R10 2.88095 0.00000 0.00000 0.00000 0.00000 2.88095 R11 2.05984 0.00001 0.00000 0.00002 0.00002 2.05987 R12 2.06036 0.00001 0.00000 0.00003 0.00003 2.06038 R13 2.86004 0.00000 0.00000 0.00001 0.00001 2.86006 R14 2.05920 0.00000 0.00000 0.00000 0.00000 2.05920 R15 2.06040 0.00001 0.00000 0.00001 0.00001 2.06041 R16 2.73199 0.00000 0.00000 0.00004 0.00004 2.73203 R17 2.06111 0.00001 0.00000 0.00002 0.00002 2.06112 R18 2.05703 0.00001 0.00000 0.00002 0.00002 2.05705 R19 2.06369 0.00001 0.00000 0.00002 0.00002 2.06371 R20 1.81022 0.00001 0.00000 0.00002 0.00002 1.81025 R21 2.45959 -0.00004 0.00000 -0.00007 -0.00007 2.45952 A1 1.89791 0.00000 0.00000 0.00000 0.00000 1.89792 A2 1.89030 0.00000 0.00000 -0.00001 -0.00001 1.89029 A3 1.92541 0.00000 0.00000 0.00001 0.00001 1.92541 A4 1.88211 0.00000 0.00000 0.00001 0.00001 1.88212 A5 1.93889 0.00000 0.00000 0.00000 0.00000 1.93889 A6 1.92789 0.00000 0.00000 -0.00002 -0.00002 1.92787 A7 1.91121 0.00000 0.00000 0.00000 0.00000 1.91120 A8 1.92534 0.00000 0.00000 -0.00002 -0.00002 1.92533 A9 1.91204 0.00000 0.00000 -0.00002 -0.00002 1.91203 A10 1.95630 0.00000 0.00000 0.00002 0.00002 1.95633 A11 1.83883 0.00000 0.00000 0.00000 0.00000 1.83883 A12 1.91806 0.00000 0.00000 0.00001 0.00001 1.91807 A13 1.89234 0.00000 0.00000 0.00001 0.00001 1.89235 A14 1.86847 0.00000 0.00000 -0.00001 -0.00001 1.86846 A15 2.00401 0.00000 0.00000 0.00001 0.00001 2.00402 A16 1.86563 0.00000 0.00000 -0.00001 -0.00001 1.86562 A17 1.91648 0.00000 0.00000 0.00001 0.00001 1.91649 A18 1.91153 0.00000 0.00000 -0.00001 -0.00001 1.91152 A19 1.91587 0.00000 0.00000 0.00000 0.00000 1.91588 A20 1.93315 0.00000 0.00000 0.00001 0.00001 1.93316 A21 1.93196 0.00000 0.00000 0.00006 0.00006 1.93202 A22 1.88415 0.00000 0.00000 -0.00004 -0.00004 1.88411 A23 1.91154 0.00000 0.00000 -0.00003 -0.00003 1.91151 A24 1.88627 0.00000 0.00000 -0.00001 -0.00001 1.88626 A25 1.95180 0.00001 0.00000 0.00005 0.00005 1.95185 A26 1.95688 0.00000 0.00000 0.00003 0.00003 1.95691 A27 1.94482 -0.00001 0.00000 -0.00013 -0.00013 1.94468 A28 1.91489 0.00000 0.00000 0.00005 0.00005 1.91494 A29 1.81582 0.00000 0.00000 0.00002 0.00002 1.81583 A30 1.87300 0.00000 0.00000 -0.00001 -0.00001 1.87298 A31 1.93740 0.00000 0.00000 0.00002 0.00002 1.93742 A32 1.93630 0.00000 0.00000 -0.00001 -0.00001 1.93629 A33 1.92395 0.00000 0.00000 0.00002 0.00002 1.92397 A34 1.89709 0.00000 0.00000 -0.00002 -0.00002 1.89708 A35 1.88086 0.00000 0.00000 -0.00002 -0.00002 1.88084 A36 1.88657 0.00000 0.00000 0.00001 0.00001 1.88658 A37 1.89764 0.00000 0.00000 0.00001 0.00001 1.89765 A38 1.94777 -0.00001 0.00000 -0.00002 -0.00002 1.94775 D1 0.99455 0.00000 0.00000 -0.00007 -0.00007 0.99448 D2 -3.12767 0.00000 0.00000 -0.00006 -0.00006 -3.12773 D3 -1.01403 0.00000 0.00000 -0.00007 -0.00007 -1.01410 D4 -1.11146 0.00000 0.00000 -0.00008 -0.00008 -1.11155 D5 1.04950 0.00000 0.00000 -0.00007 -0.00007 1.04943 D6 -3.12005 0.00000 0.00000 -0.00008 -0.00008 -3.12013 D7 3.08390 0.00000 0.00000 -0.00009 -0.00009 3.08381 D8 -1.03833 0.00000 0.00000 -0.00007 -0.00007 -1.03840 D9 1.07531 0.00000 0.00000 -0.00008 -0.00008 1.07523 D10 0.97872 0.00000 0.00000 -0.00009 -0.00009 0.97863 D11 -1.02835 0.00000 0.00000 -0.00007 -0.00007 -1.02842 D12 3.12895 0.00000 0.00000 -0.00006 -0.00006 3.12890 D13 -1.16395 0.00000 0.00000 -0.00008 -0.00008 -1.16403 D14 3.11217 0.00000 0.00000 -0.00006 -0.00006 3.11211 D15 0.98629 0.00000 0.00000 -0.00005 -0.00005 0.98624 D16 3.03367 0.00000 0.00000 -0.00010 -0.00010 3.03356 D17 1.02660 0.00000 0.00000 -0.00009 -0.00009 1.02652 D18 -1.09928 0.00000 0.00000 -0.00007 -0.00007 -1.09935 D19 -1.13098 0.00000 0.00000 -0.00011 -0.00011 -1.13110 D20 3.04089 0.00000 0.00000 -0.00010 -0.00010 3.04079 D21 0.95174 0.00000 0.00000 -0.00011 -0.00011 0.95163 D22 1.00366 0.00000 0.00000 -0.00011 -0.00011 1.00355 D23 -1.10766 0.00000 0.00000 -0.00010 -0.00010 -1.10775 D24 3.08638 0.00000 0.00000 -0.00011 -0.00011 3.08627 D25 3.04215 0.00000 0.00000 -0.00009 -0.00009 3.04206 D26 0.93084 0.00000 0.00000 -0.00007 -0.00007 0.93076 D27 -1.15831 0.00000 0.00000 -0.00009 -0.00009 -1.15840 D28 -1.12440 0.00000 0.00000 -0.00064 -0.00064 -1.12503 D29 3.10440 0.00000 0.00000 -0.00063 -0.00063 3.10378 D30 0.99364 0.00000 0.00000 -0.00066 -0.00066 0.99298 D31 0.87445 0.00000 0.00000 0.00008 0.00008 0.87453 D32 -1.20451 0.00000 0.00000 0.00012 0.00012 -1.20439 D33 2.98672 0.00000 0.00000 0.00009 0.00009 2.98680 D34 3.01173 0.00000 0.00000 0.00011 0.00011 3.01183 D35 0.93276 0.00000 0.00000 0.00015 0.00015 0.93291 D36 -1.15920 0.00000 0.00000 0.00011 0.00011 -1.15908 D37 -1.22786 0.00000 0.00000 0.00009 0.00009 -1.22777 D38 2.97636 0.00000 0.00000 0.00014 0.00014 2.97650 D39 0.88440 0.00000 0.00000 0.00010 0.00010 0.88450 D40 -1.13841 0.00000 0.00000 0.00033 0.00033 -1.13808 D41 1.02087 0.00000 0.00000 0.00046 0.00046 1.02132 D42 3.12067 0.00000 0.00000 0.00037 0.00037 3.12103 D43 0.97642 0.00000 0.00000 0.00036 0.00036 0.97677 D44 3.13570 0.00000 0.00000 0.00048 0.00048 3.13618 D45 -1.04769 0.00000 0.00000 0.00039 0.00039 -1.04730 D46 3.02493 0.00000 0.00000 0.00029 0.00029 3.02522 D47 -1.09897 0.00000 0.00000 0.00041 0.00041 -1.09856 D48 1.00083 0.00000 0.00000 0.00032 0.00032 1.00115 D49 -1.30172 0.00000 0.00000 -0.00068 -0.00068 -1.30240 D50 2.87559 0.00000 0.00000 -0.00068 -0.00068 2.87492 D51 0.84677 0.00000 0.00000 -0.00073 -0.00073 0.84603 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000894 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-1.028439D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5269 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5305 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5269 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4283 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0934 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5245 -DE/DX = 0.0 ! ! R11 R(9,10) 1.09 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0903 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5135 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4457 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0907 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0885 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0921 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9579 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3016 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7425 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.306 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3176 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.837 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0902 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.46 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.504 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3139 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.552 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.0878 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.3572 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.8968 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.4232 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.0552 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.8212 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8928 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.806 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.5224 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.7715 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.7612 -DE/DX = 0.0 ! ! A21 A(6,9,12) 110.6934 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.9539 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5232 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.0751 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.8298 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.1209 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.4298 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.7149 -DE/DX = 0.0 ! ! A29 A(13,12,21) 104.0385 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.3147 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.005 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.9418 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.2341 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6954 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.7651 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.0923 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.727 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.5991 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.9838 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.2025 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.0998 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -63.6821 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 60.1316 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -178.7657 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.6946 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.4917 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 61.611 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 56.0764 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -58.92 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 179.2759 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -66.6894 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 178.3143 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 56.5102 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 173.8164 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 58.82 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -62.9841 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.8006 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 174.2299 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 54.5307 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.5053 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.4641 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.8366 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 174.3024 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 53.333 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -66.3662 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -64.4232 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 177.8691 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 56.9312 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 50.1025 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -69.0133 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 171.1263 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 172.5591 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 53.4434 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -66.417 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -70.3513 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 170.5329 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 50.6725 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -65.2262 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 58.4914 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 178.801 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 55.9446 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 179.6623 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -60.0282 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 173.3159 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -62.9665 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 57.3431 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -74.5829 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 164.7594 -DE/DX = 0.0 ! ! 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WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 5 days 14 hours 13 minutes 23.8 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 18:39:50 2018.